smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3cc(Cl)ccc3C)c(=O)[nH]c2cc1OC	919001	VZTXHTSZKMTXGT-LJQANCHMSA-N	507.008	3.877	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(Cc2ccccc2OC)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1	927658	WWDZGIVLCUJNNV-UHFFFAOYSA-N	526.597	3.791	0	40	KHAB	
Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1	3361279	PXYVZDFYJYVEML-UHFFFAOYSA-N	515.657	3.671	0	40	KHAB	
Cc1cccc(-n2c(CNC(=O)COc3ccccc3)nnc2SCC(=O)N2CCc3ccccc32)c1	3632448	UCDGXKMBOQHBIP-UHFFFAOYSA-N	513.623	3.952	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)cc1	6075062	ZJNBHDUYJMIEPF-QFIPXVFZSA-N	508.604	3.688	0	40	KHAB	
COC(=O)c1cccc(NC(=O)Cn2nc(-c3ccncc3)nc2SCC(=O)Nc2ccc(OC)cc2)c1	6973800	MTDSDTHXWQCJJP-UHFFFAOYSA-N	532.582	3.505	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC(C)(C)NC3(C)C)cc1	9391493	UCRJTJVKXJJJEI-UHFFFAOYSA-N	507.678	3.977	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(F)cc1)Cc1cc2cc(OCC)ccc2[nH]c1=O	13495079	XIRKDYVDQYUNKU-DEOSSOPVSA-N	522.581	3.769	0	40	KHAB	
COc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1cc(C(=O)O)ccc1OC	13575813	HLFRYMDPAWWGDA-MOSHPQCFSA-N	506.511	3.829	0	40	KHAB	
Cc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1	19940589	QSTZDXDJRZGSMS-NDEPHWFRSA-N	505.626	3.779	0	40	KHAB	
COc1cccc(CN2CCN([C@H](c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1	20083396	PQROHZIRCWHOCF-AREMUKBSSA-N	515.662	3.802	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(c2cc(Cl)ccc2C)CC1	20083648	WBTUNERRBHULMZ-VWLOTQADSA-N	522.053	3.651	0	40	KHAB	
O=C(NC[C@H](c1cccs1)N1CCOCC1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	72104557	HXXBBHLJCGHXGD-LJQANCHMSA-N	532.515	3.645	0	40	KHAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2-c2cc(OC)ccc2OC)cc1	97985235	BLSNQMCPJKMOMX-UHFFFAOYSA-N	573.675	3.833	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1	100093667	UJRMNDMMGOCIFP-UHFFFAOYSA-N	545.441	3.978	0	40	KHAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1OC	100310115	SXNXVRJLKNUNOW-JOCHJYFZSA-N	539.658	3.761	0	40	KHAB	
Cc1cc(C)cc(NC(=O)CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1	100352933	HRGJYGMAZPJKAJ-XMMPIXPASA-N	563.742	3.532	0	40	KHAB	
O=C(CCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O)NCc1ccco1	100852559	OKKJCLAUQOENIK-UHFFFAOYSA-N	528.487	3.510	0	40	KHAB	
O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)CC1)c1ccc(Br)cc1	101222317	NFLDAJHSKHCKHK-GYQGWDQOSA-N	512.400	3.787	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)ccc1N1CCOCC1	103011886	GQZSIIBJDOOSEO-UHFFFAOYSA-N	591.690	3.951	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(N4CCCC4=O)cc3)ccc2N2CCOCC2)cc1	103012016	NNLSSSDAVQDBBS-UHFFFAOYSA-N	550.637	3.712	0	40	KHAB	
COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1OC	103534835	PLLFGMUIEJUCAR-GWMMUDDPSA-N	524.529	3.831	0	40	KHAB	
COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2	118223723	QHQKEFQTKKSZEH-GTFNEXEASA-N	568.671	3.806	0	40	KHAB	
O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)ccc12	150339894	MZPMSLSINDGEPM-WVXFORMLSA-N	649.718	3.641	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	222409905	GFZKPNSJFHEOJU-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	222462025	UOBKIINFAUKGTP-VWLOTQADSA-N	544.073	3.501	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222533414	ZKCBAJPTKCUHHQ-HYBUGGRVSA-N	561.701	3.692	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	222590280	NRLNSIHMAGSQDU-FQEVSTJZSA-N	511.619	3.747	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	222972941	HXOBIPWSKXWBIS-RUZDIDTESA-N	553.681	3.761	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223126895	FBXOILJEZWSZIY-NRFANRHFSA-N	531.675	3.604	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223161550	MAXKPALHGVFOKD-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223256624	YWFIGQLREZWEIB-MHZLTWQESA-N	554.688	3.523	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223693291	WGVBOMHIKOBGEL-NRFANRHFSA-N	552.535	3.980	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCCc1ccc(F)cc1	223830554	AYNZCJBVPSSMNO-UHFFFAOYSA-N	538.382	3.985	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223995879	HICACCVMBRSUHH-HNNXBMFYSA-N	538.453	3.614	0	40	KHAB	
CCc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccccc1	224360003	AZOMVAXOPYPJIT-UHFFFAOYSA-N	585.748	3.814	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2ccc(C)cc2C)cc1	224545388	AEHOMEQNAWSNOU-UHFFFAOYSA-N	521.683	3.956	0	40	KHAB	
CCc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	224671014	WGHWBGKSECKYEJ-FQEVSTJZSA-N	505.656	3.876	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224688479	QRZZTWMWZNKXSH-QHCPKHFHSA-N	523.099	3.532	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224967902	CWJNEEFUPVQSHX-MRXNPFEDSA-N	547.480	3.689	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225303151	HCYHAYKPCLYQQT-AREMUKBSSA-N	547.677	3.696	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)c2ccccc2OC)cc1	225464272	RHMOGWMBXRKCPJ-QFIPXVFZSA-N	553.681	3.841	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)NCCCNc1ccnc2cc(Cl)ccc12	226066433	NMFMEFPWBRHQJP-UHFFFAOYSA-N	511.431	3.789	0	40	KHAB	
O=C(COc1ccc(Cl)cc1)N1CCC(COc2ccc(F)cc2)(CC(=O)N2CCOCC2)CC1	257302802	SEMINKYAOBVDMF-UHFFFAOYSA-N	504.986	3.795	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	260865884	AIPHCBFSMSDFSP-JPYJTQIMSA-N	568.534	3.946	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260924102	VAFIRSQVSJLNJS-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260932008	XDGWRGVWEHDZRU-OAQYLSRUSA-N	525.671	3.804	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(C)c1	408618133	CYNROINNPQBDEG-UHFFFAOYSA-N	556.637	3.680	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)c(C)c2)cc1	408674768	HLPWPKYDJMAMHH-UHFFFAOYSA-N	556.593	3.785	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(Br)c(N(C)C)o4)c(=O)n32)cc1	408863504	SHFYUYIWADNYDD-SRKIZSPNSA-N	560.470	3.617	0	40	KHAB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC	409158642	PBZNFJCFFUIEFE-DJKKODMXSA-N	549.399	3.993	0	40	KHAB	
CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1I	409240683	UWBSAHDEMWABCZ-MHWRWJLKSA-N	647.207	3.835	0	40	KHAB	
Cc1cccc(CN2C(=O)N/C(=C/c3cc(Br)c(OCC(=O)O)c(I)c3)C2=O)c1	409244761	IHWSDWSORVZZMN-LZYBPNLTSA-N	571.165	3.918	0	40	KHAB	
CC(C)c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]2NCc2ccccc2)cc1	575420284	ADLITBQSCNMILO-SXOMAYOGSA-N	512.697	3.956	0	40	KHAB	
CCc1nccn1CCCOc1cc(CN2CCOC[C@](O)(COc3ccc(F)c(F)c3)C2)ccc1OC	585281777	RIRFWCOTIXJMNP-NDEPHWFRSA-N	531.600	3.844	0	40	KHAB	
O=C(c1ccc2c(c1)C(=O)N(c1ccc(O)cc1)C2=O)c1ccc2c(c1)C(=O)N(c1ccc(O)cc1)C2=O	797341	HRKJDGKQNWUJSD-UHFFFAOYSA-N	504.454	3.930	0	40	KHAB	
O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1)Nc1ccc(F)cc1	890227	APUUIVMBRUUELE-UHFFFAOYSA-N	553.641	3.825	0	40	KHAB	
Cc1ccsc1[C@@H](C(=O)NC[C@H]1CCCO1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	1341835	WUFJPKWJTRFIEB-CLOONOSVSA-N	533.610	3.600	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(C)c5ccccc45)c(=O)n32)cc1	2314023	HFIZGMPVXJLTIO-PNZYDNNZSA-N	501.608	3.687	0	40	KHAB	
COc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1	4236281	FGKCUXNGIVUCLQ-FUHWJXTLSA-N	514.003	3.571	0	40	KHAB	biogenic,in-vitro
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1ccc2ncccc2c1	6177000	SWBINVSKWQUSSE-XMMPIXPASA-N	544.637	3.828	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1	6601684	OTIWMCFNNXUPOS-GBXCKJPGSA-N	551.669	3.523	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N(C)CCc3ccccn3)c(=O)cc1[C@@H](NC(C)=O)CC2	8964463	MTDVXTJVHBINEO-QHCPKHFHSA-N	503.599	3.937	0	40	KHAB	biogenic
COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1	9330996	DCFWAMGZLJAOTM-XDZXDJIYSA-N	523.545	3.775	0	40	KHAB	
Cc1nn(-c2ccccc2)c(C)c1P(=Nc1ccccc1C(=O)O)(N1CCOCC1)N1CCOCC1	13302944	USDGZKFUDQCAMG-UHFFFAOYSA-N	509.547	3.840	0	40	KHAB	
Cc1ccc(N2C(=O)[C@@H]3[C@@H]([C@H](O)c4ccc(Cl)cc4)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	13734811	GOIXEKAKNYGVGJ-SXFUUEIQSA-N	501.970	3.615	0	40	KHAB	
Cc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2c1C	17122297	XGGYRAPLIKHNNX-UHFFFAOYSA-N	516.689	3.533	0	40	KHAB	
COC(=O)c1cc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cc(OC)ccc4OC)C3)ccc2s1	20017145	TTYBGPPFJXBXKD-OAHLLOKOSA-N	518.613	3.745	0	40	KHAB	
COc1ccc(CN(C)C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1OC	20043868	HMMGAXRKEHKXIR-DEOSSOPVSA-N	517.003	3.972	0	40	KHAB	
O=C(CCCc1cn(CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c2ccccc12)N1CCCCC1	20650900	FBMBGCAWTYQAQH-LJAQVGFWSA-N	530.669	3.918	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCN(Cc3ccccc3)CC2)cc1	22871831	PQYFCOQITBNMQY-LJAQVGFWSA-N	535.652	3.787	0	40	KHAB	
Cc1ccc(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	32640213	JRZLIORMJPPWNA-PKOBYXMFSA-N	508.463	3.779	0	40	KHAB	
O=C(NN1C(=O)[C@@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21)c1cccnc1	33355570	OXGGPPBJWOJRBS-LHHMWQFHSA-N	553.210	3.632	0	40	KHAB	
O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2	97981487	RGHIDRRGBNBNID-UHFFFAOYSA-N	529.709	3.864	0	40	KHAB	
CCOc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)ccc1O	100336221	KZGBJOHJZNKLGV-RNWIMVQKSA-N	543.624	3.601	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	101392490	FDRPPJHHXIOWSH-TUAOVVRQSA-N	554.006	3.947	0	40	KHAB	
O=C(Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O)Nc1ccc(Br)cc1F	102822799	JIYCBYFPCIAWAJ-UHFFFAOYSA-N	525.260	3.595	0	40	KHAB	
Cc1ccc(C(=O)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)[C@H](OC(=O)c3ccc(C)cc3)[C@H]2OC(=O)c2ccc(C)cc2)cc1	102988816	NWSAPOVDIHNPRA-XPMOVWHWSA-N	612.635	3.976	0	40	KHAB	biogenic
COc1ccc(NC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c(OC)c1	108448386	DELLPRZTPUKDNB-QFIPXVFZSA-N	577.634	3.931	0	40	KHAB	biogenic
COCc1cccc(N2C(=O)C[C@@H]([C@H]3C=C(C)[C@@H]4C(=O)N(c5cccc(COC)c5)C(=O)[C@@H]4C3)C2=O)c1	169294889	ZBWYVZCZEVKCGU-WBWGFTFRSA-N	502.567	3.631	0	40	KHAB	
CCOC(=O)CN1C(=O)S/C(=C/c2cc(I)c(OCC)c(OCC)c2)C1=O	205696036	RSYRLFSYJDFVDL-NTEUORMPSA-N	505.330	3.688	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222519909	AMVOKZLFLIZFIB-DEOSSOPVSA-N	550.027	3.770	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222633715	MWZQCBOCYDHNFM-JOCHJYFZSA-N	556.498	3.995	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	222750104	FNLZWCOURWPAEB-CQSZACIVSA-N	520.866	3.885	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	223443759	BOPUJPDILCBBKS-QFIPXVFZSA-N	524.083	3.757	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223449167	NQWYHHLMGZSKJV-IBGZPJMESA-N	568.534	3.866	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223612001	KWIGNWLKCXYNKC-MRXNPFEDSA-N	534.000	3.987	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1	223985784	KWVVRJLLZLBRKO-QFIPXVFZSA-N	553.681	3.843	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H](c1ccccc1)c1cccc(C)c1	224206578	XTETVBADOZTELA-MUUNZHRXSA-N	508.640	3.863	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224303249	HKCRFUCJTCFTOS-HHHXNRCGSA-N	585.698	3.775	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2Cl)c(C)c1	224453814	ZLGYRYHWQKAXPC-UHFFFAOYSA-N	608.138	3.587	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224652655	JWLMLAUVXNZQNY-QGZVFWFLSA-N	510.031	3.721	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224773435	ZZAOCDHYIOMGPV-IBGZPJMESA-N	509.619	3.763	0	40	KHAB	
Cn1c(=O)sc2cc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4)c4cc(Cl)ccc4O3)ccc21	225054711	DNQRHZXXPQQNKD-FQEVSTJZSA-N	516.000	3.848	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	225453601	BQJZCEUDLFWOHF-KRWDZBQOSA-N	532.460	3.532	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225615296	OYIHHLXSSLZHHL-XMMPIXPASA-N	554.068	3.651	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225679037	UEFOVXVEMBPSGU-IBGZPJMESA-N	524.083	3.837	0	40	KHAB	
O=C(NC[C@H]1CCCO1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1	225747680	HSQQYJHRLNSFJX-LJQANCHMSA-N	523.636	3.821	0	40	KHAB	
COc1ccc(-c2nnsc2C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	225887547	NSMLTGIEOGAMQF-QHCPKHFHSA-N	500.580	3.980	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC(C)C	260857301	GXCZJZBARDAJRE-AREMUKBSSA-N	565.692	3.654	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	260869441	ASQAGFJIKMAFED-XXBNENTESA-N	505.656	3.876	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	260974657	NCTBDWSBWMFOAP-JPYJTQIMSA-N	615.534	3.788	0	40	KHAB	
CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1	408655416	HBNQNLAPIZXLBO-BNCYKHGJSA-N	500.551	3.664	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408770507	YITNGJYQJVPOBL-UTWPHBJQSA-N	617.518	3.985	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC(=O)O)c(I)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032255	MDMRBHZZVUQNMC-CDFDVJQDSA-N	815.433	3.579	0	40	KHAB	
CCOC(=O)COc1c(I)cc(I)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	409036624	RZHGMJBNTOSWKO-WDFUUOLCSA-N	890.487	3.900	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@@H]1c1ccc(F)cc1	409116994	PWVMNAVKTSERGN-ORDRXGECSA-N	553.615	3.854	0	40	KHAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N4CCOCC4)c4c(CC)cccc34)N(CC(=O)OC)C2=S)cc1	409141241	HXIHXTPHWMZLSA-ONUIUJJFSA-N	590.702	3.609	0	40	KHAB	
COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(CC(=O)N5CCCC5)c5ccccc45)c(=O)n32)c1	409162259	ZCNLJNXZQQVZHE-AJAYTNACSA-N	628.751	3.781	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409269473	CBEPGQMVTSMLMG-WALVNQSHSA-N	551.665	3.645	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)ccc1OCC(=O)O	409332971	TYZCUQQIBLMOHE-RQZCQDPDSA-N	521.345	3.596	0	40	KHAB	
CC(=O)N1CCCN(c2ncccn2)CCN(C(=O)c2ccc(-n3nc(C)cc3C)nc2)Cc2ccccc21	643555327	ZRABZIIEFJCVPS-UHFFFAOYSA-N	524.629	3.580	0	40	KHAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2cc(C(C)C)ccc2C)CC(=O)N[C@H](Cc2ccccc2)C1=O	643579286	WDVPGDFBGSXMME-XZWHSSHBSA-N	628.770	3.771	0	40	KHAB	
COc1ccc(C(=O)c2cn(CC(=O)Nc3cc(OC)cc(OC)c3)c3cc4c(cc3c2=O)OCO4)cc1	2688528	XJUJIWVNVZIOKI-UHFFFAOYSA-N	516.506	3.626	0	40	KHAB	
COc1ccc(OC)c(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2cccc(C)c2)c1	3632705	XSPRZYQCMBUZAU-UHFFFAOYSA-N	507.572	3.847	0	40	KHAB	
CCOC(=O)C(Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)(NC=O)C(=O)OCC	5124813	KHLDEACNLTUANV-UHFFFAOYSA-N	505.567	3.998	0	40	KHAB	
CCOC(=O)CCC(=O)Nc1scc2c(C(=O)OCC)nn(-c3ccc(C(F)(F)F)cc3)c(=O)c12	9381625	IVYRXYBMHYMFIO-UHFFFAOYSA-N	511.478	3.925	0	40	KHAB	
CCOc1ccccc1N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	12575927	GWCIBDGLWLCHRQ-HNNXBMFYSA-N	519.973	3.773	0	40	KHAB	
COCc1nn2c3c(nnc2c1-c1ccc(OC)cc1)C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C3	13639434	OJUYPVMQIYXBML-MRXNPFEDSA-N	504.543	3.885	0	40	KHAB	
COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccc(C(F)(F)F)cc2)CC1	15672473	PVHQAZJOMXPXKJ-WPFOTENUSA-N	516.608	3.976	0	40	KHAB	biogenic,in-vitro
COCCn1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N(Cc1ccccc1)Cc1cccnc1	19973237	LDBZSXFJQUBNOV-HHHXNRCGSA-N	509.614	3.965	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1	22246513	FFDRGVNCSNXWDG-MHZLTWQESA-N	505.684	3.846	0	40	KHAB	
O=C([C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)N1CCN(Cc2ccccc2)CC1	26113657	AMUBBLHBRWSKRY-RUZDIDTESA-N	512.031	3.641	0	40	KHAB	
COc1ccc(S(=O)(=O)N(Cc2ccc(Sc3ccccc3)o2)[C@H]2CCS(=O)(=O)C2)cc1F	41154406	NSPCNJWLWLHVLA-INIZCTEOSA-N	511.618	3.957	0	40	KHAB	
COc1ccc(OC)c(NC(=O)[C@H]2[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)c1	70680578	XDQUSFYHTMYCCS-KZZMTEEBSA-N	553.571	3.658	0	40	KHAB	biogenic
COc1cc2oc(=O)c(CC(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)NCCCC(=O)O)c(C)c2cc1Cl	97956976	SKPTXJVBNYZGEL-HXUWFJFHSA-N	549.407	3.668	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2cc(C)ccc2C)cc1	97985178	UWDDPSBHMKOVKC-UHFFFAOYSA-N	650.783	3.574	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	100250906	RDXYJHSSMXPUFY-RISWYLRJSA-N	580.659	3.528	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1OC	100289675	KAFMXWMEQZLVFZ-XMMPIXPASA-N	551.669	3.987	0	40	KHAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cc(F)ccc21	100876510	NQAAOEURTBSTSZ-RFBIWTDZSA-N	527.599	3.577	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)c2ccccc2S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1	100879533	SSYAHWOFQHRQGH-FQEVSTJZSA-N	560.451	3.773	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)c1	101385510	POZRZOQTBBSMDJ-ANARSLNQSA-N	526.980	3.998	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)cc1	101392334	VMSNXNXFRGHQLI-WEBZSHJMSA-N	547.615	3.911	0	40	KHAB	
COC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(COc4ccc(F)c(Cl)c4)o3)c(=O)n12	102442099	VUKBPMJEXAPCRZ-PKJCHOPESA-N	554.983	3.824	0	40	KHAB	
COC(=O)C1=C(N)n2c(s/c(=C/c3ccc(Cl)cc3Cl)c2=O)=C(C(=O)OC)[C@H]1c1ccc(Cl)cc1Cl	102808837	QJMNZMLAJOPESW-BNSMALCHSA-N	586.280	3.774	0	40	KHAB	
CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(OCC(N)=O)cc2)C1=O	103130337	IBUDNANDSLSGKM-HHHXNRCGSA-N	585.038	3.515	0	40	KHAB	
CCOC(=O)C1=CC2[C@@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@@H]3C1[C@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@H]21	150386172	CNHKOPBFZVYGQI-MAYXLTIQSA-N	722.273	3.556	0	40	KHAB	
COc1cc(C(=O)O[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)cc(OC)c1OC	195999052	ZFLUKPQOQBGQGG-UHFFFAOYSA-M	561.222	3.536	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222482920	OPKKGDSVJAPWPB-SQJMNOBHSA-N	517.692	3.964	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O	222529891	KAIJDQYHZPSIKN-VWLOTQADSA-N	501.558	3.588	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222873920	TVCNMHATLGVREX-OAQYLSRUSA-N	517.667	3.732	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	222983672	OZDQQEIQTSPGPF-FQEVSTJZSA-N	500.448	3.621	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)CCc3cc(S(=O)(=O)N4CCCCC4)ccc3OC)s2)cc1	223143889	PIBYCMXGHPWWOC-UHFFFAOYSA-N	516.645	3.968	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223152409	WCKVZDHSYFOMEI-HXUWFJFHSA-N	538.508	3.937	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223673726	BHEILOMADXLLAC-QHCPKHFHSA-N	517.692	3.802	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223748741	OMTPGPVVPMFYCN-SANMLTNESA-N	588.126	3.899	0	40	KHAB	
COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1	223790358	WUBNAVFGIOFKII-MRXNPFEDSA-N	525.465	3.886	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	223791620	VQGYRNQJKWNWPP-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223949944	FBQQNFWCVRVDOE-INIZCTEOSA-N	574.925	3.821	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224006571	IYOMZFHOZKWSGR-CUNXSJBXSA-N	577.703	3.785	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224214317	UFKPXEWSAOGSBU-DEOSSOPVSA-N	545.702	3.644	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224265277	USROQKCOHUHLKR-SANMLTNESA-N	527.687	3.830	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cc(Cl)cc(Cl)c2)cc1	224439794	ZWGSZKCTCOCTRT-UHFFFAOYSA-N	642.583	3.713	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224699616	JVOBQQQVZLJQAY-LJQANCHMSA-N	521.630	3.987	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224962233	NRLYNSKBAKPXLB-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225190086	IVIALKIUWHTJBZ-QHCPKHFHSA-N	517.692	3.883	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225308143	JBAYKWWIXWIIBH-RUZDIDTESA-N	515.676	3.718	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	225448170	ORRHMVNPWITHHD-RUZDIDTESA-N	501.693	3.917	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225699778	LSBSDFMPDFFFLT-KRWDZBQOSA-N	542.471	3.544	0	40	KHAB	
O=C(O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccs3)c3sc(=O)[nH]c3S[C@@H]12	245236540	UECRIQBKZVVKJB-NUNYAUJKSA-N	504.655	3.616	0	40	KHAB	
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@H]5CC[C@]43C)[C@H]2C1	253480982	CFAJIMXUZRPYDP-VURVBMMOSA-N	634.807	3.732	0	40	KHAB	biogenic,in-vitro
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1OC	260747927	PDXCEOWYYGFPLF-JOCHJYFZSA-N	553.681	3.841	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260785039	KCSZBAGIFYQIRF-GOSISDBHSA-N	555.619	3.956	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1	260808751	TVLKKJHBVIPXHL-GOSISDBHSA-N	507.603	3.515	0	40	KHAB	
COc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(C)cc2)cc1Cl	260899287	KUSWNGWRCWQYGI-IBGZPJMESA-N	517.003	3.809	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2ccc(C)cc2)cc1Br	408617967	IEWNEARKLHBPGO-UHFFFAOYSA-N	544.427	3.947	0	40	KHAB	
O=C(C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)N1CCN(C/C=C/c2ccccc2)CC1	408695961	WVWNZELXDZWAGP-VMPITWQZSA-N	520.070	3.879	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408906337	IKQLAEZAAWRIPX-GOOXQAOHSA-N	522.623	3.604	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408907684	OTOUXPVVADXCSC-OWXSRONMSA-N	552.649	3.613	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(Cl)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	409033631	FXFACKHJGHATTH-KKCNHZNWSA-N	707.585	3.998	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)Cc2ccc(Cl)cc2Cl)cc1	409057157	UNNREJRGLBHXLR-UHFFFAOYSA-N	542.466	3.779	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1OC	409199505	ODZZJTJHXBVGAY-HYARGMPZSA-N	681.505	3.753	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC	409237429	IRXYQQVKAJWRNB-VCHYOVAHSA-N	550.349	3.643	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1Cl)C(=O)NCc1ccco1)c1ccccc1Cl	409384656	DLLQQSHZXHNJBU-MOPGFXCFSA-N	506.294	3.738	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)CC1	409385718	CKSGTBPQNLYOPG-UHFFFAOYSA-N	509.628	3.556	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(I)c(OCC(=O)O)c(I)c3)C2=O)o1	409387082	SYZTXRBSJIXSDV-MKMNVTDBSA-N	669.187	3.975	0	40	KHAB	
Cc1ccc(C)c(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5ccc([S@](=O)(O)=NC6CC6)cc5)CC4)nc32)c1	409416033	HYHLXSJEXGONGW-UHFFFAOYSA-N	597.723	3.623	0	40	KHAB	
O=C([C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1	643559354	IIQKGIFMBYFZBF-AREMUKBSSA-N	571.715	3.899	0	40	KHAB	
CCN1CCN(c2nc(SC)nc3c2sc2nc(N4CCOCC4)c4c(c23)CC(C)(C)OC4)CC1	2431213	VKYICVBPBOJNPH-UHFFFAOYSA-N	514.721	3.791	0	40	KHAB	
Cc1cccc(C)c1-n1c(SCC(=O)NCC(F)(F)F)nnc1-c1cccc(S(=O)(=O)N(C)C)c1	2618381	GKHNZONBSRNXFU-UHFFFAOYSA-N	527.594	3.572	0	40	KHAB	
Cc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NC[C@H]1CCCO1	4030422	USPCJOUIOCBQEX-JOCHJYFZSA-N	547.637	3.670	0	40	KHAB	
COC(=O)c1c(NC(=O)CCCS(=O)(=O)c2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)sc(C(N)=O)c1C	4176691	UXHDLVHOBDDACG-UHFFFAOYSA-N	630.623	3.628	0	40	KHAB	
O=C(O)C(SC1=NC(=O)C2(NN1)c1ccccc1-c1ccccc12)SC1=NC(=O)C2(NN1)c1ccccc1-c1ccccc12	5853738	JIUUFYISWANEQK-UHFFFAOYSA-N	618.700	3.693	0	40	KHAB	
CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccccc1C(=O)OC	6078218	HSWQEXHLHAOJKW-UHFFFAOYSA-N	524.643	3.974	0	40	KHAB	
COc1ccccc1N1CCN([C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	6281917	ZIWZTRVAGCMHNV-MUUNZHRXSA-N	539.615	3.931	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2cc(OC)ccc2OC)cc1	6601023	PEHHBSXEJJIELT-XMMPIXPASA-N	567.668	3.687	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccc2c(c1)OCCO2	6821056	VXXMKUHYEMTENB-OAQYLSRUSA-N	525.009	3.635	0	40	KHAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2Cl)C(=O)Cn2nnc3ccccc32)cc1	6904117	UIXDYZFCGAZXSO-LXFBAYGMSA-N	576.053	3.937	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@H](C(=O)NC[C@H]3CCCO3)c3ccco3)n2)cc1	7060801	JMMIRIMZJUGOEA-GJZUVCINSA-N	565.030	3.660	0	40	KHAB	
CC(C)[C@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)CN1C(=O)C(=O)c2ccccc21	8712809	MFZMNRKZOQZBGT-AREMUKBSSA-N	513.550	3.637	0	40	KHAB	
COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1	16040757	IHBZICOYXRMYLP-NHCUHLMSSA-N	507.628	3.680	0	40	KHAB	biogenic
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)cc2c1	19941400	NSUNPALIFBJAQG-YWEHKCAJSA-N	527.673	3.784	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)Cc2ccc(Cl)cc2Cl)cc1	59837773	YMQFBTCKFJSNCQ-UHFFFAOYSA-N	626.584	3.830	0	40	KHAB	
O=C(CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1-c1ccccc1)Nc1nccs1	97961649	UQXJHDIBUPNWKU-UHFFFAOYSA-N	597.748	3.559	0	40	KHAB	
CS(=O)(=O)CC[C@@H](C(=O)OCc1ccc(Br)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O	98046246	JNADDHYXQGYLOS-KRWDZBQOSA-N	549.226	3.899	0	40	KHAB	
CN(c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1)S(C)(=O)=O	100092850	ITPPWTHHZJLTDX-HNNXBMFYSA-N	534.487	3.570	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1cccs1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100377841	QHUMBJRYLLQRFZ-DFBJGRDBSA-N	588.107	3.611	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ncc(C)s3)c(=O)cc1[C@@H](NC(C)=O)CC2	108450384	SDJRSNTYSZLNQI-IBGZPJMESA-N	538.626	3.679	0	40	KHAB	biogenic
O=c1nc(/C=C/c2cc(I)cc(I)c2O)cc(C(F)(F)F)[nH]1	149961228	GRCUNVTZUCRWRU-OWOJBTEDSA-N	534.013	3.874	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1	222803208	HZQOHWIDPQIDDZ-IBGZPJMESA-N	560.072	3.716	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1	222835582	QXHPOYUNAAEXOW-QHCPKHFHSA-N	537.682	3.979	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223353834	SHYRECWEOFRSDR-SANMLTNESA-N	575.106	3.868	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	223379665	FXHVMVDOWQTURD-VWLOTQADSA-N	527.618	3.583	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223398579	AOFVCPPEAWXNNU-NVQXNPDNSA-N	547.677	3.694	0	40	KHAB	
COc1cccc(OCCNC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)c1	223484131	JTLFRFOTCVAFBJ-UHFFFAOYSA-N	519.417	3.848	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223960224	FNPLCMZHOMWFAG-QHCPKHFHSA-N	524.083	3.838	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	224065765	FUUNQZTUWRJYFC-KRWDZBQOSA-N	512.047	3.886	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224126628	NDQQIFSBVUFSFB-MUUNZHRXSA-N	551.709	3.936	0	40	KHAB	
O=C(NCCOc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	224365941	CGYZYBSXYDAPMX-UHFFFAOYSA-N	515.857	3.840	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1	224388703	CFSPTURHZAQTQK-UHFFFAOYSA-N	618.605	3.905	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224541474	KZPYDBSZBWXZLJ-QHCPKHFHSA-N	531.675	3.541	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(CN(C)S(=O)(=O)c2ccccc2)c1	224774752	GWUVETJONKHLKB-UHFFFAOYSA-N	528.583	3.572	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224842028	FIBKNODFJAUZCC-INIZCTEOSA-N	500.448	3.557	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225336746	HYTVDACAQZKIFJ-XDNAFOTISA-N	508.446	3.967	0	40	KHAB	
NC(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)c2ccc(Br)cc2)C1	257240690	HURYIXAPKXQYCS-FQEVSTJZSA-N	501.830	3.828	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	260999956	ROEGQKJAWRNJDN-MOPGFXCFSA-N	524.083	3.755	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	261022951	VWRBLTJYUPTULY-HXUWFJFHSA-N	503.640	3.766	0	40	KHAB	
Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1	408579735	OOXIGLVKVVBCII-PGRDOPGGSA-N	544.446	3.732	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)cc1	408582083	BKITVPXMFIWKSB-IBGZPJMESA-N	504.605	3.700	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	408607567	MVIOXRWSAHYMEI-UHFFFAOYSA-N	513.591	3.734	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1	408618210	DYHKHBNZZDQHCK-UHFFFAOYSA-N	533.002	3.973	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1	408622138	UOKWAVMHZUJQSO-UHFFFAOYSA-N	518.975	3.978	0	40	KHAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1	408713423	YEWFVMAWMCTMKE-UHFFFAOYSA-N	507.612	3.695	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OC(C)=O)c(=O)n2[C@H]1c1cccc(OC)c1	408769883	QFRNTORTFCJRLF-IYMWYRQMSA-N	744.345	3.941	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(C)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408808768	FKQCAOHRORDUAR-RISWYLRJSA-N	531.634	3.616	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OC)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408924419	IQSHFJDXFXTJHR-WQLLJXGDSA-N	730.318	3.745	0	40	KHAB	
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C1=O	409010918	DREMZHZLEGHHNU-OPYOOOJUSA-N	584.182	3.505	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(OC)c3OCC)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032038	HXIGSVWFOZRTOQ-RNECYNAXSA-N	736.581	3.761	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC(=O)OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409032155	IOSUFLKJKNENIL-NRBGUCFGSA-N	689.581	3.917	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OCC	409225778	KZJSOHRITZQLST-UDWIEESQSA-N	574.428	3.884	0	40	KHAB	
COc1cc([C@@H](CC(=O)NCCC(=O)N2CCCC[C@H]2c2cccnc2)c2oc(C)cc(=O)c2O)ccc1O	604405263	QBVRHZRYMRGTFE-YADHBBJMSA-N	535.597	3.545	0	40	KHAB	biogenic
COCC(=O)Oc1cccc2ccc(CN3CCC(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CC3)nc12	618256834	MKZSANXICOSOAU-UHFFFAOYSA-N	543.590	3.987	0	40	KHAB	
CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCc2cc(C)nc([C@H]3CCCN(S(C)(=O)=O)C3)n2)Cc2ccccc21	643561474	NQACSJJESOLVGZ-NDEPHWFRSA-N	612.841	3.600	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(CC)ccc2[nH]c1=O	1333882	SMAJFXWQWXMLME-HHHXNRCGSA-N	546.628	3.768	0	40	KHAB	
Cc1ccsc1[C@@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	1341842	WUFJPKWJTRFIEB-DFBJGRDBSA-N	533.610	3.600	0	40	KHAB	
COC(=O)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	2682823	UBCRCBPVLGZOMI-CVGPFBNFSA-N	522.648	3.695	0	40	KHAB	
O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)s1)NCc1ccccc1	3242850	JJRNWHLTNWAZMI-UHFFFAOYSA-N	509.403	3.785	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@H](C(=O)NC(C)(C)C)c1ccco1	6075085	KQMFGXFBJMWFGU-QHCPKHFHSA-N	506.538	3.770	0	40	KHAB	
CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCc1ccc(OC)c(OC)c1	6192992	IARXQAFKASRUSJ-UHFFFAOYSA-N	568.740	3.968	0	40	KHAB	
O=C(NC1CCCC1)[C@@H](c1ccncc1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6446195	BTVGRUKPRKTCPB-AREMUKBSSA-N	513.577	3.703	0	40	KHAB	
CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1	6511826	SDAAQQLFKPRPMV-AREMUKBSSA-N	539.656	3.741	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCCC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1	8396944	LWBLJCMHODZQIC-UHFFFAOYSA-N	566.746	3.885	0	40	KHAB	
COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCc1cccc(C(=O)O)c1	8816369	VUQCYZLXUKVIIA-XKZIYDEJSA-N	515.522	3.812	0	40	KHAB	
Cn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nc21	8846624	MALPGBGUIOMGKV-UHFFFAOYSA-N	511.614	3.505	0	40	KHAB	
CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)c(NC(=O)CSc3nccn3C)c2)cc1	12550232	OTNDRBYUXBAZQM-UHFFFAOYSA-N	500.964	3.802	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)c1	12714799	VXYSXMHIFMMALC-NRFANRHFSA-N	511.604	3.571	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1cccc(OC)c1OC	13029890	ZLEUHTTYJAGVME-SANMLTNESA-N	523.634	3.504	0	40	KHAB	
CC(=O)N[C@@H](Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	13565744	XXPVGEWDYPGXFG-NDEPHWFRSA-N	521.683	3.980	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)NCCN3CCOCC3)cc2c1	13584480	ZZKGAZSWADXZAZ-UHFFFAOYSA-N	508.065	3.583	0	40	KHAB	
Cn1c(Cc2ccccc2Cl)nnc1[C@H](O)[C@H](O)c1nnc(SCc2ccccc2Cl)n1C	15225577	LXXHJJXZPQMQAL-MOPGFXCFSA-N	505.431	3.901	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccccc1OC(C)C	16682372	GNSIRDLREVUSOO-LWUPDDLQSA-N	520.607	3.511	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)cc2c1	19973345	NEHSMRMOOSXSBN-RUZDIDTESA-N	501.635	3.576	0	40	KHAB	biogenic,in-vitro
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)S(C)(=O)=O)cc1	20060689	SFDPOTBBZNCGLA-UHFFFAOYSA-N	501.630	3.817	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1	22233646	NUTUERLSDMFAIZ-UHFFFAOYSA-N	500.548	3.986	0	40	KHAB	
COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1OC	30848087	LGUAVNHOCBAWNP-MRXNPFEDSA-N	525.465	3.886	0	40	KHAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59837425	OJPMJPNZMNRGCI-UHFFFAOYSA-N	562.113	3.632	0	40	KHAB	
CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	59964234	SFBDJIUZTXBHEO-FQEVSTJZSA-N	530.668	3.870	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccc(F)cc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1	100324389	AMENAKLCDAWUPU-XMMPIXPASA-N	547.612	3.985	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2OC)cc1	100335391	ORPUTOJWEFQLFX-BTYSJIOQSA-N	543.624	3.908	0	40	KHAB	
CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)cc3)CC2=O)cc1	100399213	URWDOMIRPKGNRM-XDNWNUFWSA-N	512.562	3.601	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2cccc(Cl)c2)cc1OC	100413153	NQMLKBYHRVAQKS-QFQXNSOFSA-N	556.015	3.750	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)cc1	101390019	PTXPZNZZBNRQDI-PCEYSVKOSA-N	520.589	3.961	0	40	KHAB	
COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=N[C@H](CCC(=O)NCCc4ccccc4)C(=O)N23)cc1OC	102745611	DFGIXFQYEPHDQK-AREMUKBSSA-N	613.740	3.894	0	40	KHAB	
COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1S(=O)(=O)N1CCCCC1	103027242	BUNMWKDRXLSNMR-UHFFFAOYSA-N	542.079	3.560	0	40	KHAB	
C[C@@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1-c1ccco1	108879989	QJZKRFKDSWQKII-IUVQAAGXSA-N	501.634	3.914	0	40	KHAB	
COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)c(OC)c1	138893500	GGUCLJLGKMUBST-HNNXBMFYSA-N	505.365	3.618	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222423797	ZFMIOEKSVXDRPR-JOCHJYFZSA-N	523.655	3.503	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222488964	VXHMPMBHUZAHHP-HFZDXXHNSA-N	547.718	3.972	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222535262	QDLJBWWZSMPSMR-OAQYLSRUSA-N	516.010	3.716	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222558277	LKHIOEHVABYCBV-SANMLTNESA-N	525.646	3.595	0	40	KHAB	
COC(=O)c1cn(C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)c2ccccc12	222593203	UJBNMCCYKSZKGW-UHFFFAOYSA-N	508.552	3.959	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222963025	NPVXCYRZIITDJU-LJQANCHMSA-N	575.634	3.731	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	222973167	HIQWBQIRKSCQAH-DEOSSOPVSA-N	511.619	3.883	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223475669	UZKTUYXTMCCPCS-MHZLTWQESA-N	539.673	3.930	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCC1	223768713	MUHMDVZPKTWDEG-IBGZPJMESA-N	550.519	4.000	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223795259	XMLZMRMFXDKGRA-FQEVSTJZSA-N	617.696	3.609	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223820056	HWODFWZEJGPBCJ-SFHVURJKSA-N	539.073	3.568	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223835862	BHOBMHXKXQHLAP-MRXNPFEDSA-N	500.448	3.557	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	223883397	QCAJINXFVGXTSW-NRFANRHFSA-N	505.656	3.932	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223892309	ZEQMJFHARSWXJM-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223935399	ANGKRBXFZANOHY-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224103776	SVQBOLRKUCFJJJ-AREMUKBSSA-N	547.677	3.696	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccc(C)cc1	225189543	BFDJMWJWNJRJON-QFIPXVFZSA-N	507.656	3.916	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)s1)c1ccccc1Cl	225248158	CQRCOZKBJJCLOU-UHFFFAOYSA-N	506.009	3.871	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2)cc1	225495540	OTSCXMUKOPEHDD-UHFFFAOYSA-N	507.612	3.665	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225541759	SRTMGEOIUGQIAN-INIZCTEOSA-N	544.899	3.810	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	225562692	WWKRKTYNFAQEGN-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225664021	RFEPFLXDCWORJB-NRFANRHFSA-N	533.691	3.582	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225706459	DAGCVPIZXUUVPK-OAQYLSRUSA-N	524.481	3.547	0	40	KHAB	
O=C(NS(=O)(=O)c1ccc(F)cc1)c1cccc(C[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)c1	257338390	YXEJAGMUPSDHTM-QFIPXVFZSA-N	526.586	3.772	0	40	KHAB	
Cc1ccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260710267	CCYHRAOUBWTYSP-LJQANCHMSA-N	509.619	3.761	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)N(C)C)c1	260797935	OHEPGJWCORMSBA-HSZRJFAPSA-N	528.719	3.782	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NC)S(=O)(=O)c1ccc(C)cc1	260853851	AUYCXYZZPDBVFD-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
Cc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260890729	LKIUWBMPGLKATG-HSZRJFAPSA-N	501.693	3.773	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	261021249	WDBUYUGXOCQQNM-OALUTQOASA-N	509.619	3.843	0	40	KHAB	
CCCCC/C=C\C/C=C/C=C/C=C\[C@@H](SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)[C@@H](O)CCCC(=O)O	299888605	PYSODLWHFWCFLV-MWNBIOEPSA-N	568.733	3.661	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(SC)c(C(=O)N4CCOCC4)c3)cc2)cc1	408714748	NATHHVXWZWYBJV-UHFFFAOYSA-N	591.733	3.881	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(OC)c(OC)cc4Br)c(=O)n32)cc1OCC	408939323	IKLJOPCHEUETHU-YBFHISRDSA-N	603.491	3.595	0	40	KHAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c(=O)n21	409117262	QSFBFVJEFVWQDH-MRJHHRETSA-N	602.894	3.934	0	40	KHAB	
CCOc1ccc(NC(SCC(=O)Nc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409377616	IRZKTPZTAQYJMH-UHFFFAOYSA-N	502.980	3.785	0	40	KHAB	
CCOC(=O)[C@H](C)Oc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c1Cl	409397934	AEUHKTBXYPLIQT-KSSSLANASA-N	585.791	3.914	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)cc1OCC(=O)OC(C)C	409400671	PZVPJEUIRNLUNZ-IUXPMGMMSA-N	565.373	3.651	0	40	KHAB	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc(Cl)ccc2OC[C@@H](CC(C)C)NC1=O	618016839	BQYDJDAQHMANSA-BYTLBFQTSA-N	530.065	3.841	0	40	KHAB	
COc1ccccc1CCC(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3	1615108177	RBDOEACCYLXMKP-SSBOKUKZSA-N	573.734	3.835	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	970879	RANOSSAWJOCYBY-ZZODWALSSA-N	501.402	3.887	0	40	KHAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)c(Cl)c(C)c3)cc2)nc(OC)n1	1100703	IOHWQGDLRLJRED-UHFFFAOYSA-N	506.968	3.582	0	40	KHAB	
CCCc1cc(=O)n2c(C(=O)Nc3cccc(C(=O)OC)c3)c(C(=O)Nc3ccc(C(=O)OC)cc3)sc2n1	1906946	NZGHCDBJPJWTAI-UHFFFAOYSA-N	548.577	3.786	0	40	KHAB	
O=C(Cn1cc(C(=O)c2ccc(F)cc2)c(=O)c2cc3c(cc21)OCO3)Nc1ccc2c(c1)OCCO2	2688489	RHXPKDUFBKWYAV-UHFFFAOYSA-N	502.454	3.510	0	40	KHAB	
CC[C@H](C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C)[C@@H]1CCS(=O)(=O)C1	3441158	USCUTMIVIGFCEW-VQTJNVASSA-N	513.685	3.909	0	40	KHAB	
O=C(CSc1nnc2sc3ccccc3n12)N1CCN(C(=O)CSc2nnc3sc4ccccc4n23)CC1	8432998	XHCGVJCKFVFGKL-UHFFFAOYSA-N	580.746	3.757	0	40	KHAB	
COc1ccc(NC(=O)[C@@H](c2csnn2)N(Cc2ccccc2)C(=O)CN2C(=O)c3ccccc3C2=O)cc1	8748544	IPXPDJSSBDJSFY-RUZDIDTESA-N	541.589	3.552	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1cccs1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21	12482868	GZRVYGQTNMZHCI-LVXARBLLSA-N	503.628	3.601	0	40	KHAB	
COc1cc(/C=c2\sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)ccc1OCc1ccccc1	16735597	SGXNXZVGPADODC-IWIPYMOSSA-N	517.994	3.891	0	40	KHAB	
CCOC(=O)C(C(=O)OCC)[C@@H](c1ccccc1)N1CCN([C@@H](c2ccccc2)C(C(=O)OCC)C(=O)OCC)CC1	22584181	OFDRRDVIJWPPMY-HNRBIFIRSA-N	582.694	3.571	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1C(=O)N1CCCCC1	26116754	VOEMNBHXURWKQB-GOSISDBHSA-N	517.673	3.744	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)c2ccccc2)cc1OC	30851486	QLJGMGMWQKNJCC-UHFFFAOYSA-N	509.584	3.665	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1C	38757052	YLURXGGVXMUHIA-UHFFFAOYSA-N	517.629	3.743	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C/c3ccccc3OC)c2=O)=N1	58840475	GLMDDNJWZXDVFV-XXMKCSCWSA-N	522.623	3.604	0	40	KHAB	
CCOc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4COCC4(C)C)cc3)o2)cc(OCC)c1OCC	97963853	LCNUMLAOTOKLKK-UHFFFAOYSA-N	560.629	3.942	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)[C@@]3(N[C@@H](C)[C@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]43)c3ccccc32)cc1	103130053	SHKVOZPHCCIAOL-YUMJUBROSA-N	573.447	3.736	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1cc(C(F)(F)F)ccc1Cl	138683667	DAIKYABBXYXRSR-LBPRGKRZSA-N	518.275	3.687	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	215996611	RGVDKIMDBMVRSI-UHFFFAOYSA-N	543.667	3.622	0	40	KHAB	
O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)Nc1ccc(I)cc1	216507930	LGRYHWLOPHMAAH-UHFFFAOYSA-N	520.776	3.747	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	222845979	BJEQRQBPQSCCTL-JOCHJYFZSA-N	583.707	3.688	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222989366	ZLNLSIOJBLUIBL-NRFANRHFSA-N	503.665	3.575	0	40	KHAB	
O=C(NCc1cccnc1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223439850	VPFTTXHLNCNRDS-YTTGMZPUSA-N	632.714	3.707	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223656801	OQISZYIOQTWAID-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223891754	PBJVBKXCHCMMSU-QGZVFWFLSA-N	514.475	3.930	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223963066	OKCRXRFOLGEULF-QHCPKHFHSA-N	554.109	3.847	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224046733	QKMUOOHQKSSKLD-HSZRJFAPSA-N	508.084	3.872	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224370423	JILGYYSIRKKQDL-MRXNPFEDSA-N	558.484	3.678	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224491742	QHIBTACLUZAGOW-HXUWFJFHSA-N	560.500	3.720	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224654708	SMMZLCXCNWWYHG-XMMPIXPASA-N	545.702	3.502	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224682076	RCIUFDCVUWFFCV-KRWDZBQOSA-N	510.031	3.721	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224761015	QEGYZDDJJLORAA-AREMUKBSSA-N	547.677	3.776	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	225013393	AJGQRAGSMXIZKC-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225339064	JTKLJCDCTQGPAU-VWLOTQADSA-N	533.666	3.857	0	40	KHAB	
CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CN(Cc3c[nH]nc3-c3ccccc3)CCO2)CC1	257199981	ABNHXKRAVQPUMJ-NDEPHWFRSA-N	524.065	3.544	0	40	KHAB	
COc1ccc(C)cc1CC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257262471	LLMRYGRHTVOZHC-NVQXNPDNSA-N	558.517	3.769	0	40	KHAB	
Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	408526459	BMLLVLKTTLXVOB-UHFFFAOYSA-N	521.683	3.994	0	40	KHAB	
COc1ccc(CCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1OC	408590018	IQEZEEGHDMHFBA-UHFFFAOYSA-N	516.591	3.714	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)cc1Cl	408636195	XXDITQLTHYQSKI-GOSISDBHSA-N	510.031	3.627	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1S(=O)(=O)NCc1ccccc1	408678578	SUAYFWVZAQLOFR-UHFFFAOYSA-N	500.020	3.790	0	40	KHAB	
CC(C)[C@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408689933	ZRPVVWCGPFTHBN-OHUKFJGISA-N	500.901	3.896	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(C)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	408808254	FHWLJEGFUBAOOG-RISWYLRJSA-N	561.660	3.624	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(-c5ccc(C(=O)O)cc5)o4)c(=O)n32)cc1OCC	408943124	YAVFAIFULKMRKJ-MLGNGQMDSA-N	574.611	3.774	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1O	408955404	YCQVIEDECXLJGI-YOURIZNBSA-N	573.465	3.672	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(OC)c(OC)cc4OC)c(=O)n32)cc1	409082009	QUZJPTCZULLBHL-LCQSEVKBSA-N	571.655	3.908	0	40	KHAB	
COCCCN1C(=O)S/C(=C/c2cc(I)c(OC)c(I)c2)C1=O	409247191	GTCXSORSKSUPED-XYOKQWHBSA-N	559.163	3.977	0	40	KHAB	
Cc1nc2ccccc2n1CC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](CC(C)C)NC(=O)C1	643556085	FCVGUKSUBBLPCM-JOCHJYFZSA-N	554.091	3.960	0	40	KHAB	
CN(C)CCOc1cccc(C(=O)N2CCN(Cc3ccccc3)CCCN(S(C)(=O)=O)c3ccccc3C2)c1	643588567	YYYHGORXIJUACM-UHFFFAOYSA-N	564.752	3.941	0	40	KHAB	
COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NS(=O)(=O)c2c(C)cc(C)cc2C)n1	1372743	MCOAJHLXNROVDB-UHFFFAOYSA-N	506.588	3.713	0	40	KHAB	
O=C(N[C@@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1cccc(Cl)c1	2137010	YKPQTAISBXOAFQ-PJFSTRORSA-N	534.296	3.922	0	40	KHAB	biogenic
C[C@H]1Cc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)n(CCc3ccccc3)c(=O)c2S1	8623131	MPNPAXHMJUXTOP-FQEVSTJZSA-N	506.697	3.964	0	40	KHAB	
O=C(NCC(=O)N(c1ccc(F)c(Cl)c1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1ccco1	12485930	MQVSEDYQXLYFJH-DVECYGJZSA-N	513.953	3.872	0	40	KHAB	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)Nc1cc(S(=O)(=O)N3CCCCC3)ccc1N1CCCCC1)C(=O)C2	12563962	ALLXTOGAOLYBRM-FQRUVTKNSA-N	537.748	3.989	0	40	KHAB	
CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)[C@H](C)Oc2ccc(Cl)cc2)c(=O)[nH]c1=O	12888908	UYNYKIPXRWDSQZ-INIZCTEOSA-N	500.983	3.582	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1OC)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13024080	ZBQZPZIHKOOSGF-FQRUVTKNSA-N	523.634	3.502	0	40	KHAB	
CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1	14397539	KDQVBRPIGCDNFS-UHFFFAOYSA-N	525.627	3.715	0	40	KHAB	
Cc1ccc(Cl)cc1OCC(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1	16735633	NJRLWALGFXKGIP-UHFFFAOYSA-N	508.021	3.810	0	40	KHAB	
O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)Nc1ccc(Br)cc1	32640198	WLVGSXGHTIPVHE-IRXDYDNUSA-N	514.854	3.816	0	40	KHAB	
CCOC(=O)[C@@](O)(c1ccc(C)c(N[C@@](NC(=O)c2ccccc2)(C(=O)OCC)C(F)(F)F)c1)C(F)(F)F	97949497	RYZNOSORWWWEGN-FCHUYYIVSA-N	550.452	3.972	0	40	KHAB	
CCOC(=O)c1c(NC(=S)N2CCN(c3ncc4c(=O)c(C(=O)O)cn(CC)c4n3)CC2)sc2c1CC[C@@H](CC)C2	98008258	YHNMGSFWECWQSW-MRXNPFEDSA-N	598.751	3.782	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	100335724	OISLAWZMTPLIJP-RNWIMVQKSA-N	559.623	3.527	0	40	KHAB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@]1(CC(O)=N2)C(=O)N(Cc2ccc(F)cc2)c2cc3c(cc21)OCCO3	101411577	JVUAMZRIRKPPMQ-NDEPHWFRSA-N	552.526	3.582	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(C)cc(C)c2)cc1	164345960	UMFNOSLPUAZHQZ-UHFFFAOYSA-N	535.666	3.880	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	222608342	ISJOYWVGMCHNLT-VWLOTQADSA-N	572.525	3.910	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2	222626742	QQMVCNXUFFRNES-DEOSSOPVSA-N	616.534	3.720	0	40	KHAB	
Cc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(F)cc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1	222860093	KFNLCWLXENXTAK-JOCHJYFZSA-N	525.646	3.629	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCCc2ccc(OC)cc2)cc1	222871047	VEEZWHSMPQDUPX-QFIPXVFZSA-N	569.699	3.841	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223085376	BSOFOMQBZGZXOF-RUZDIDTESA-N	569.655	3.654	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O	223443286	MZOKKNZUXPLSHZ-SANMLTNESA-N	515.585	3.978	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223491619	JWYXRVGCQYZSQT-RUZDIDTESA-N	546.064	3.876	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224282207	BXDBBHNUQGZQLA-LJQANCHMSA-N	500.448	3.703	0	40	KHAB	
COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@@H](C)C(=O)NCC(C)C)c1	224448533	LZTPNRCQNSZUGP-NRFANRHFSA-N	525.671	3.658	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1	224648589	PDGLQYFGXDKKOD-NRFANRHFSA-N	541.645	3.972	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	225024620	XFLWHSVEUGHZSA-JOCHJYFZSA-N	583.707	3.851	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225440226	PCEFCGGPCQWJBC-QHCPKHFHSA-N	552.535	3.900	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)Cc2ccccc2)cc1	225998755	XDCIJIHWAOSZHU-UHFFFAOYSA-N	521.668	3.880	0	40	KHAB	
COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(I)cc1)S(C)(=O)=O	408558908	SZSBEHRRDROKFK-LLVKDONJSA-N	508.765	3.746	0	40	KHAB	
COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(I)cc1)S(C)(=O)=O	408558911	SZSBEHRRDROKFK-NSHDSACASA-N	508.765	3.746	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1	408598112	ZYVIAQTVLMKPNC-UHFFFAOYSA-N	540.594	3.649	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1	408663575	YQZPZLAPAQVLDK-CYBMUJFWSA-N	543.201	3.740	0	40	KHAB	
CCOc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O	408673642	XHSOGPDMBKADGR-SYEHWYHSSA-N	500.551	3.664	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccs4)c(=O)n32)c(OC)c1	408975608	BFIRHLXMRXNGFS-FCKOQQNDSA-N	517.632	3.953	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C3/C(=O)Nc4ccc(C)cc43)c2=O)=N1	409120771	TXJCDJJTQSUNSP-BUANBSPESA-N	552.052	3.871	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3nc(CC(N)=O)cs3)c(=O)cc1[C@@H](NC(C)=O)CC2	524731321	SPYUHNAPPUUQAV-QHCPKHFHSA-N	637.759	3.958	0	40	KHAB	biogenic
COc1ccc(OC)c(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2N(Cc2ccccc2)S(=O)(=O)c2cc(OC)ccc2OC)c1	575421294	ITEKFHQGSSIFFP-LOYHVIPDSA-N	730.883	3.969	0	40	KHAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(C)c3)C2)cc1OCCCN1CCCCCC1=O	585281526	KWUMKYNOQOSHQK-JDXGNMNLSA-N	526.674	3.552	0	40	KHAB	
CCOc1ccccc1CN1CCCN(C(C)=O)c2ccccc2CN(CC(=O)Nc2cn(C)nc2C)CC1	643555154	JKSCMVYQKIAZDL-UHFFFAOYSA-N	532.689	3.827	0	40	KHAB	
CO[C@]12C[C@@H]3[C@H]([C@H](C)C1=CC(=O)O2)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@]1(O)[C@@](C)(C(=O)O)[C@H](O)CC[C@]31C	1772591745	NUCMXWUOLGKGRH-CTTGNWBQSA-N	634.678	3.532	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	2164147	ISCUGLAMRKJUCH-LJJBLSSYSA-N	543.041	3.955	0	40	KHAB	
Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2-c2ccc(C)cc2)cc1	2330108	NWSNFUXMWOJGDN-UHFFFAOYSA-N	523.640	3.841	0	40	KHAB	
COc1ccccc1N1CCN([C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	6281714	ZIWZTRVAGCMHNV-NDEPHWFRSA-N	539.615	3.931	0	40	KHAB	
Cc1ccccc1NC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1	8438205	WUFJRQAYNHHGCI-UHFFFAOYSA-N	578.724	3.937	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	8438678	MTDAWIVGAOHLFQ-LMSRTUJASA-N	531.634	3.995	0	40	KHAB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)NCCCC(=O)O)cc2)cc1	9034281	QTFRNNFECXQSLS-HKOYGPOVSA-N	522.579	3.515	0	40	KHAB	
CSCC[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)c2ccccc2C1=O	15980161	TVZRXCAECWDLSF-FQEVSTJZSA-N	507.534	3.898	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)cc1	20060855	BGAXXKNHQGACBK-UHFFFAOYSA-N	517.629	3.518	0	40	KHAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1	33010861	JBVOBKHVOIKWIB-UHFFFAOYSA-N	502.596	3.984	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)c(Cl)c3)cc2)cc1	44839077	MNPULZAIQQNWAS-UHFFFAOYSA-N	509.993	3.773	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)Cc2nnnn2C2CCCC2)cc1	57640361	DAZFABSLAYQSLR-UHFFFAOYSA-N	504.591	3.858	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)c2ccc(C)cc2)cc1	59853609	SQLPVUOOEMWZNX-UHFFFAOYSA-N	575.709	3.923	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3cccc(OC(F)F)c3)C2=O)cc(OC)c1OC	96398797	HQWJBWUYFZFCJU-WOJGMQOQSA-N	508.499	3.780	0	40	KHAB	
CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1cc([C@@](O)(C(=O)OCC)C(F)(F)F)ccc1C)C(F)(F)F	97949498	RYZNOSORWWWEGN-FGZHOGPDSA-N	550.452	3.972	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1OC	100309093	HIIJQWUEBIANBX-DEOSSOPVSA-N	569.659	3.813	0	40	KHAB	
CCN1CCC[C@H]1CNC(=O)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C	108449650	CVOPJGXEVFAMOX-ZSHJDDHQSA-N	594.753	3.900	0	40	KHAB	biogenic
O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	215924828	ZGCTYDZCHWCACX-UHFFFAOYSA-N	540.598	3.856	0	40	KHAB	
CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CC(=O)Nc5cccc(C(F)(F)F)c5)C(=O)[C@H]43)[C@@H]21	222203176	PQHQDFWODJHZDU-JEQHVAPUSA-N	537.585	3.713	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1	222590909	OHFGHGRFLGGUCA-SFHVURJKSA-N	518.010	3.838	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223085929	MTDMGQYPCPWEHO-IBGZPJMESA-N	500.448	3.621	0	40	KHAB	
COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@@H](C)C(=O)NC(C)(C)C)cc1	223088134	VLCVECRUKXNYRK-FQEVSTJZSA-N	525.671	3.801	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	223105529	LKWOKOJOUWPFGR-ZWKOTPCHSA-N	512.047	3.886	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](CC)C(=O)NC)S(C)(=O)=O	223255603	OCYZQXBUINYOCK-IBGZPJMESA-N	530.474	3.712	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCC2)cc1	223811839	JYOOUYLXXAZZIJ-QHCPKHFHSA-N	528.719	3.701	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cc(C)ccc3C)Oc3cc(C)ccc32)cc1	224027304	GKQWIBHFXBNKFR-SANMLTNESA-N	510.612	3.772	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224079423	LMVGRTXVPGSALX-HHHXNRCGSA-N	521.683	3.927	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224177275	AZFSKMMCRXXUET-HSZRJFAPSA-N	515.676	3.636	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224282389	SQOMOQCJPLJSKX-FQEVSTJZSA-N	500.448	3.703	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224345863	OUQMPMPTJHYLJL-HXUWFJFHSA-N	500.448	3.557	0	40	KHAB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1Oc1ccccc1	224394565	IATPJEFTHRZSKX-UHFFFAOYSA-N	587.720	3.615	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	224489527	IKNGTHKMNMGVDI-FQEVSTJZSA-N	500.448	3.703	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224662549	JUJIAJGLUNPJME-FQEVSTJZSA-N	513.660	3.521	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	224684615	VEZAWWOFLCKASN-IBGZPJMESA-N	538.508	3.774	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224751508	KMVJJKBEKMBAHI-JOCHJYFZSA-N	556.498	3.934	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225057623	CKFOSDOZSFPTKB-IBGZPJMESA-N	538.508	3.510	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225281633	CAAUCKFBVGGMAL-NDEPHWFRSA-N	568.715	3.995	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	225473934	YBACODLZYBGWKY-LJQANCHMSA-N	604.523	3.825	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	225481301	WGHXZAFELGZCCI-KRWDZBQOSA-N	532.460	3.532	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225504434	CXWRQXCJWQHIIL-AREMUKBSSA-N	583.682	3.877	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	225651750	BVNUEMWMOPDUSV-NFBKMPQASA-N	505.656	3.931	0	40	KHAB	
C[C@H]1C[C@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCOCC3)n2)C1	226000799	YRPXITLCCHDLGG-SFTDATJTSA-N	542.725	3.969	0	40	KHAB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccc(S(=O)(=O)N5C[C@H](C)C[C@@H](C)C5)cc4)CC3)cc2)C1	252429261	AIGMKYHCYZZZFN-VEYUFSJPSA-N	644.860	3.618	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	261074448	QFSWZFDFUMQECA-MSOLQXFVSA-N	584.533	3.564	0	40	KHAB	
CCOc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1	408544743	JCLWLVYGXUUWEZ-UHFFFAOYSA-N	511.619	3.764	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)Cc2ccccc2)cc1	408635417	AUOMUKWLNLGCCF-UHFFFAOYSA-N	511.619	3.764	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(I)c3)c(=O)n2[C@H]1c1cccs1	408725791	KHGULRJCVBIBSB-FVLHSZHDSA-N	631.311	3.933	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1c1ccccc1OCC	408738551	LVVJONAXOWFSES-PZHBDVNGSA-N	527.440	3.960	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(I)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408835552	NUBGLNVQBXNMFD-VOSMRYOYSA-N	574.440	3.802	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1OC	409094716	FNJHZUBYGFBGDS-WLGHQHAYSA-N	570.509	3.883	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(C)n4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	409159985	DPVNAWXJBTWFHE-BLJGQIRFSA-N	622.725	3.975	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(I)c1OCC(=O)OC	409270987	SLAPCKVOILICFL-YBFXNURJSA-N	626.425	3.925	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409276802	WOGYRSGMLHXMRO-QPWQWLJXSA-N	578.735	3.950	0	40	KHAB	
C[C@H](Sc1nnc(O)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(Br)cc1Br	514293285	SPKIZCIITGRBPH-ONGXEEELSA-N	506.220	3.807	0	40	KHAB	
O=C1NCCCCC2(CCN(Cc3cn(CCN4CCOCC4)c4ccccc34)CC2)C(=O)NCCOc2ccccc21	643565488	FQOZSRVSGIVVSW-UHFFFAOYSA-N	587.765	3.665	0	40	KHAB	
CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCN3CCN(c4ccccn4)CC3)Cc3ccccc31)N2Cc1ccncc1	643567620	MDTDTSNHNLIFKE-JSOSNVBQSA-N	581.765	3.807	0	40	KHAB	
O=C1NC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(C(=O)Nc1ccccc1)CC2	1548890187	NCZMLBKTLLWJOM-BVAGGSTKSA-N	626.682	3.721	0	40	KHAB	
CN(C)CCNC(=O)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CCCCCCCCCCCOc2ccccc2C(=O)N1	1615122281	XYDCOXFFGULSDA-CONSDPRKSA-N	635.850	3.942	0	40	KHAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc3c(c2)OCO3)cc1	933129	KMXMOJXAJXBILH-LJQANCHMSA-N	516.641	3.883	0	40	KHAB	
Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C	2142850	QPCQKZJOFPBFMO-UHFFFAOYSA-N	522.656	3.981	0	40	KHAB	
CCOC(=O)c1cc(O)cc(=O)n1[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	4964071	FVWZLJLVMJAHEZ-UZFGVPKDSA-N	627.602	3.936	0	40	KHAB	
CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H]1OC(C)=O	4990490	SDKBHKMVFPXAOA-VYDZHMBASA-N	589.641	3.651	0	40	KHAB	
COc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)cc2)nc(OC)n1	6146387	XUZXTZMQKGSHBD-NBAFEDJBSA-N	568.611	3.691	0	40	KHAB	
COC(=O)c1cccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1	6238782	FLWLJDSSQBROCG-UHFFFAOYSA-N	524.526	3.574	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	8425167	QQNGCWWEPIXKJC-KMBIYUNPSA-N	574.611	3.774	0	40	KHAB	
CCOC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1)OCO3	8673772	LQAXFTRCWOXZRA-UHFFFAOYSA-N	605.669	3.818	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)[C@@H](C)n2c(-n3nc(C)cc3C)nc(CC)cc2=O)c(C(=O)OCC)c1C	8768956	RYHLDBGRKSPLPH-MRXNPFEDSA-N	529.619	3.531	0	40	KHAB	
CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=N)c3c4c(sc32)COC(C)(C)C4)cc1	9346161	FONUAWUFTQBJKH-UHFFFAOYSA-N	508.600	3.874	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	9846012	LWELLPPWJKEPRE-UHFFFAOYSA-N	514.600	3.593	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)cc1	12481454	UFNMMJZNCYDJCE-JIPXPUAJSA-N	501.562	3.949	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1	19855797	JXMXMSPNACJWMT-UHFFFAOYSA-N	510.568	3.711	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2	20009775	CGTCSZRHPMSAKE-IBGZPJMESA-N	502.976	3.648	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CC1	32109598	BDWWLIOVHCPZLY-UHFFFAOYSA-N	513.443	3.986	0	40	KHAB	
COc1cccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1	38753417	HBZQDRQRDFLLFS-UHFFFAOYSA-N	509.466	3.749	0	40	KHAB	
O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59852295	UNKXPZBSCKEOHM-UHFFFAOYSA-N	567.733	3.862	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccco2)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1	100290563	PKJKTXBHHAZCCF-ZEQKJWHPSA-N	549.031	3.960	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc(C(F)(F)F)c1	100294077	ZOYDMBGXTDSPSO-JCXXBXDNSA-N	567.586	3.602	0	40	KHAB	
CC(=O)Oc1cc(Cc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(OC(C)=O)c2)ccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O	100470269	KJQRNCFSECOCEZ-QSNTYNIKSA-N	606.631	3.751	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)NC(=O)N[C@H]1c1ccc(C)o1	102818424	GKOHXOXGOHBPRF-FQEVSTJZSA-N	533.463	3.524	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1sc2cc(F)ccc2c1Cl	103099188	OKWRYVRWLFKUKT-UHFFFAOYSA-N	526.995	3.819	0	40	KHAB	
CCOc1ccc(-n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc3sc4c(c3c2=O)CCC4)cc1	103103321	VZRDVKHJZHMEML-UHFFFAOYSA-N	556.691	3.713	0	40	KHAB	
CCc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)N4N=C(c5ccccc5)C[C@@H]4c4ccccc4)[C@H]3C2=O)cc1	103151750	IYSCPNWELIZLAB-ZRJLEYOISA-N	506.566	3.920	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C/c3cc(OC)c(OC)cc3OC)c2=O)=N1	103828267	PPYBXTQILRHAKH-LXYLXTGBSA-N	582.675	3.622	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)ccc1N1CCOCC1	150438427	KCJPMONFUCLNFZ-UHFFFAOYSA-N	699.852	3.596	0	40	KHAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)CC2)cc1)N1CCCCCC1	150445095	PQEROSNBFBUIRL-UHFFFAOYSA-N	646.195	3.762	0	40	KHAB	
Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@@]2(C)O4)no1	169332483	VNHKCEKJZJZVKW-STAOLJFFSA-N	539.032	3.765	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	222418167	MPVJCRHIKSCDHZ-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222515845	GSBRTGVFQNRUQO-HXUWFJFHSA-N	544.073	3.848	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1	222590755	POTBQDVZNSQSIT-SFHVURJKSA-N	518.010	3.838	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222673773	RWHZAZMPDGOKHJ-XMMPIXPASA-N	594.478	3.879	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222751175	YREWEIXBNYGRSO-ZDUSSCGKSA-N	551.290	3.685	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	222974557	JVHHUVFQFWKAHX-NXHRZFHOSA-N	508.446	3.967	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222991720	RNQKBYQCMPBYPJ-RUZDIDTESA-N	553.681	3.761	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)NCc2nc(-c3ccc(Cl)cc3)no2)s1)c1ccc(Cl)cc1	223204692	DMFKNQFFYOTDEX-UHFFFAOYSA-N	511.372	3.626	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223261108	JEGAXFDVEILCPA-LJQANCHMSA-N	612.317	3.917	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223304103	QLFOIFKJXSVLPI-BKMJKUGQSA-N	547.677	3.776	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224224540	YMHDANFZNKTZRQ-DEOSSOPVSA-N	521.630	3.905	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	224571948	IKYJMKPWAWYLOK-MHZLTWQESA-N	553.681	3.843	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	224647198	QGWMAMRPNWBHCI-OAQYLSRUSA-N	511.619	3.963	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225552706	QEBIJKYVWAEJDR-LJQANCHMSA-N	552.093	3.599	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225646022	BMFDPCCAYMFOOQ-MRXNPFEDSA-N	547.480	3.687	0	40	KHAB	
CC1CCN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCOCC3)n2)CC1	226000703	GFRQASILRVPRGC-UHFFFAOYSA-N	528.698	3.723	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260811103	UQYAJQXWJMYYAN-OAQYLSRUSA-N	515.676	3.554	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	261018001	VUJLZVXILDIPAG-JTHBVZDNSA-N	517.692	3.882	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2cccn2-c2ccc(I)cc2)C1=O)N1CCCC1	408550048	DBVNSBVTKYCWRI-SFQUDFHCSA-N	507.353	3.741	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	408714477	RMCPJYQLISHWGT-SANMLTNESA-N	555.678	3.597	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC	408986931	NVNGYQDNCCZLKY-GELNIQQISA-N	628.703	3.895	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409028099	KAZRAHUFHJCPKX-UHFFFAOYSA-N	530.599	3.954	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cccnc3)c2=O)=N1	409038103	DNTCZJBJXGJEBJ-PZDOZLBDSA-N	542.455	3.745	0	40	KHAB	
CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	409069468	LAUSVGCHFHHWFK-UHFFFAOYSA-N	513.362	3.653	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)N5CCCC5)c(OC)c4)c(=O)n32)cc1	409164883	PDELDVUTDYQGEW-OINPTKSXSA-N	619.740	3.595	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@@H]1c1ccccc1	409165305	WCKNCMIXMKDGBR-JLQYGJBJSA-N	593.705	3.937	0	40	KHAB	
CN1C(=O)C(=C(Nc2ccc(F)cc2)SCC(=O)Nc2ccc(Br)cc2)C(=O)N(C)C1=O	409377070	GAWSHDQYTFGPDV-UHFFFAOYSA-N	521.368	3.634	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(I)cc2)C1	409389885	QLLZVSNMSPWWMZ-HNNXBMFYSA-N	514.385	3.648	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4OC)CC3)cc2)cc1	409392314	RGDZWNCBEUMVNX-UHFFFAOYSA-N	525.627	3.622	0	40	KHAB	
C[C@@H]1NC(=O)CC(C)(C)NC(=O)CC[C@@H](C(=O)NCc2cccc(CN3CCCC3)c2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O	643577599	BRXDNBYPPDYKBE-YDACMNAQSA-N	738.930	3.729	0	40	KHAB	
COC(=O)C1=C2[C@@]3(OC(C)=O)C[C@H]4C[C@@H]5[C@H]3CC[C@H](C)N5[C@]24[C@@H]2CC[C@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@@H]2[C@@H]1OC(C)=O	2048392585	ORUDPNXLVHQHOC-JGLFMUDXSA-N	635.710	3.532	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@@H]1c1cccs1	1832921	KDCOOHRZUSNOOX-LJJBLSSYSA-N	534.615	3.906	0	40	KHAB	
CC[C@@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccc(F)cc3)C(=O)N12	2967263	RTFPJRRXKQXDGL-IIBYNOLFSA-N	509.607	3.529	0	40	KHAB	
COc1ccccc1CN(C)C(=O)c1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1	3413565	UAKRWGBBSHZTFK-UHFFFAOYSA-N	520.611	3.566	0	40	KHAB	
CC(C)CCNC(=O)[C@H](CC(C)C)N(C[C@@H]1CCCO1)C(=O)c1snc(C(=O)NC2CCCCC2)c1N	6134375	GFOSMCOTJZGBKP-SFTDATJTSA-N	535.755	3.986	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	6227262	NCPLGNWYCKPVRD-FJWZAKCXSA-N	510.637	3.537	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)CC1	10454916	SDENCLMXNKHINI-UHFFFAOYSA-N	502.615	3.584	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)sc(C(C)=O)c1C	12539304	XABUVKYJPZPWSF-UHFFFAOYSA-N	511.478	3.986	0	40	KHAB	
CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1	12552969	CNYJQDPPYWISRF-UHFFFAOYSA-N	513.447	3.555	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)c(C)c1	16284797	XJOWOVSPZIVPSA-UHFFFAOYSA-N	507.612	3.610	0	40	KHAB	
Cc1cccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccccc3Cl)c(=O)c3sccc32)c1	20151588	WQGFJYGDHCAERP-UHFFFAOYSA-N	511.003	3.532	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	20235808	ZGWZLLBORXKHMZ-UHFFFAOYSA-N	500.573	3.863	0	40	KHAB	
COc1cccc(CNC(=O)CSC2=Nc3ccccc3C3=N[C@@H](Cc4ccccc4)C(=O)N23)c1OC	21052917	MLDJVZYRJJJTGO-QFIPXVFZSA-N	514.607	3.955	0	40	KHAB	
Cc1ccc(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	32640216	JRZLIORMJPPWNA-MJGOQNOKSA-N	508.463	3.779	0	40	KHAB	
Cc1ccccc1NC(=O)CSc1nnc2n(CC(C)C)c(=O)c3ccc(C(=O)NC(C)C)cc3n12	33256690	YQUZOQJLWWSHQE-UHFFFAOYSA-N	506.632	3.878	0	40	KHAB	
Cc1cccc2nc(CSC3=Nc4ccccc4C4=N[C@H](CCC(=O)NCc5ccco5)C(=O)N34)cc(=O)n12	33356269	WMMFFBIGUDAYSW-JOCHJYFZSA-N	540.605	3.584	0	40	KHAB	
CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1)c1nc2cc3c(cc2s1)OCCO3	60210076	VZJFHOHKCLQAHQ-PMACEKPBSA-N	588.752	3.854	0	40	KHAB	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc4c(=O)[nH]c(=O)[nH]c43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	72131208	GBRCVBCLGPKOIS-UPRLRBBYSA-N	569.614	3.692	0	40	KHAB	in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1cccc(OC)c1	73275620	PRKYYRSNDWFECB-DAMVKRJQSA-N	577.442	3.577	0	40	KHAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2cc(C)ccc21	100876099	VFWKPFHFKANJPF-QPLCGJKRSA-N	509.609	3.750	0	40	KHAB	
CN(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	101175096	IKXRJUVYEZFYKB-LJIOQOEMSA-N	541.695	3.621	0	40	KHAB	
CCOC(=O)c1c(NC(=S)NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CC[C@H](C)C2	102928583	CBYOFKWUJORCRR-KRWDZBQOSA-N	579.766	3.516	0	40	KHAB	
COc1cc(C(=O)N[C@@H](CCSC)C(=O)OCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(OC)c1OC	102977663	FTDLBSWJYZYPKW-VWTSZAFPSA-N	562.729	3.828	0	40	KHAB	
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1	103048446	ORCWWTXULQFDPQ-UHFFFAOYSA-N	568.055	3.773	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	103863497	LKHXTRTWRIHADA-ZYSRDMNZSA-N	556.640	3.961	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222581063	PYAHDJAWUNYCRY-ISKFKSNPSA-N	501.693	3.834	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	222610480	AORZFHONPNPUMV-VWLOTQADSA-N	588.524	3.610	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	222799676	ZQCFMVONAKWAFJ-QFIPXVFZSA-N	583.707	3.688	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1	222943127	XIJWYKWSHAEIRB-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223133034	JITRUPOLFVTJCL-VQTJNVASSA-N	521.655	3.713	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223187737	ZEKVLEYWUQVHKL-HXUWFJFHSA-N	566.120	3.991	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223927031	BATQFGDIWKOCED-LJQANCHMSA-N	568.534	3.947	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224014287	FNIOJJQKQIKZKU-SANMLTNESA-N	547.677	3.778	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224388060	CPNITNDUWROLJT-HSZRJFAPSA-N	507.603	3.597	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1	224402439	NNDOJVQRAPMOHC-UHFFFAOYSA-N	520.095	3.922	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	224625958	ROMXZZXGUVMQIS-QHCPKHFHSA-N	508.084	3.872	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224723246	RBOMTFOFHJAJPJ-GOSISDBHSA-N	583.524	3.677	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	224745888	LAVYUYRZVPWCEZ-MHZLTWQESA-N	521.683	3.926	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225320383	BKHWVSPDOUCJMT-VWLOTQADSA-N	555.697	3.876	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225453012	NAWOQVZUSVNXMD-VQTJNVASSA-N	523.646	3.886	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225631014	GJSPYNGUIMRKAZ-XMMPIXPASA-N	532.037	3.631	0	40	KHAB	
COc1ccc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c(OC)c1OC	225748703	QZGSFZHYGBZKNE-UHFFFAOYSA-N	500.598	3.616	0	40	KHAB	
C/C(=C\CC[C@H](C)[C@@H]1C[C@H](O)[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C)C(=O)O	253500641	FRNXPIFXBYSDDB-BCGZPLIPSA-N	622.840	3.885	0	40	KHAB	biogenic,in-vitro
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	261019355	VXHMPMBHUZAHHP-RLWLMLJZSA-N	547.718	3.972	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	261035832	XZUYTCWDKRUSIH-MSOLQXFVSA-N	538.066	3.557	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	261053356	MIHMWJJJVYPRMT-IRXDYDNUSA-N	542.471	3.686	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl	408604928	MFFIDAXHAAOZFT-UHFFFAOYSA-N	534.974	3.962	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1OC	408695971	XHFREWIMOBUJMJ-UHFFFAOYSA-N	583.682	3.996	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408821059	BXQJQJPVVBVEMI-IGSWSUAKSA-N	662.502	3.736	0	40	KHAB	
O=C(O)COc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1I	409015964	SYKPNGHWTKMYOH-VIZOYTHASA-N	575.128	3.749	0	40	KHAB	
CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3c(O)ccc4ccccc34)c(=O)n21	409020021	YQDDGPDGBKEWME-CSJROMOCSA-N	574.655	3.691	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccccc2)cc1Cl	409025091	QKJYNYVCDDILOC-UHFFFAOYSA-N	558.056	3.617	0	40	KHAB	
CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1[C@@H](C)NC(=O)c1ccccc1	409138360	AOEOAFIPYPYRLG-CQSZACIVSA-N	512.661	3.559	0	40	KHAB	
COC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2cccc(C)c2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1	409381924	OZRRARYVCYHPQL-XZOQPEGZSA-N	519.506	3.564	0	40	KHAB	
CCN1CCCCCN(C(=O)c2cc(S(N)(=O)=O)ccc2OC)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O	643582717	JHJMJALZUMQQGN-BVAGGSTKSA-N	543.686	3.821	0	40	KHAB	
CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	1615158285	LMJXCCQQPSQAIQ-KYJUHHDHSA-N	598.744	3.673	0	40	KHAB	
CCOC(=O)c1c(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C)C4)sc2c1CC[C@@H](C)C2	1892762	GJSSLKUZNBKDKD-QWHCGFSZSA-N	500.646	3.980	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	8407352	JXSQBYVACLNGLD-NWKGEQBZSA-N	603.491	3.595	0	40	KHAB	
COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cccc(F)c4)cc3)CC2)c1	8903485	VPPROTHDZFFWMA-UHFFFAOYSA-N	522.602	3.932	0	40	KHAB	
Cc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)NCCC3=CCCCC3)c2=O)cc1	9616233	KITBFTAPSFDSJU-UHFFFAOYSA-N	530.669	3.617	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)cc2)cc1	12481354	AJHVDXYJPKMDJW-CUBQBAPOSA-N	513.598	3.818	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N[C@H](NC(=O)OC[C@@H]2CCCO2)C(Cl)(Cl)Cl)cc1	12524279	CWRFAJXDAGIQPD-GOEBONIOSA-N	502.848	3.731	0	40	KHAB	
CCCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)CC(=O)Nc1ccccc1C	13134241	WCJYHZTXIRIVEX-UHFFFAOYSA-N	500.665	3.849	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccc(C)cc2)c1	22431347	IRJUSBQWOQRWKG-UHFFFAOYSA-N	520.611	3.710	0	40	KHAB	
CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	33937018	AHNCOFSNSAUGHW-DENIHFKCSA-N	522.631	3.680	0	40	KHAB	
COc1cc2c(=O)n(Cc3ccc(C(=O)NC4CC4)cc3)c(=O)n(Cc3ccc(Cl)cc3)c2cc1OC	35427998	SKROTIIYEZVPMB-UHFFFAOYSA-N	519.985	3.823	0	40	KHAB	
COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	39404537	GDXOUKRQNGEJPG-AREMUKBSSA-N	505.596	3.708	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccccc2)cc1Cl	60028526	IIACQISZJNTAPZ-UHFFFAOYSA-N	588.067	3.773	0	40	KHAB	
CCOC(=O)CCc1c(C)c2ccc(OCC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C(=O)OC)c(C)c2oc1=O	70701489	PCSOPWRCCLWNKV-VWLOTQADSA-N	560.603	3.892	0	40	KHAB	biogenic
C[C@H](O)[C@H](NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C1=O)C(=O)O	70705759	ZWCZZKQDONHMCA-LXISHSFJSA-N	573.005	3.868	0	40	KHAB	biogenic
COc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc(OC)c1OC	100335038	KBISRRRNZLIHDG-DFHRPNOPSA-N	577.613	3.666	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1cccc(OC)c1OC	100336964	AFLFZHQXRGQTBL-NGOKVRLYSA-N	559.623	3.527	0	40	KHAB	
CC(=O)Oc1c(I)cc(I)cc1C(=O)Nc1ccc2c(c1)OCCO2	101581623	MQBMSIZDLQMSEM-UHFFFAOYSA-N	565.101	3.845	0	40	KHAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(Sc3ccccc3)o2)[C@H]2CCS(=O)(=O)C2)cc1	102436113	KDICLEBUJLAMKX-IBGZPJMESA-N	535.665	3.986	0	40	KHAB	
Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(C)n1C[C@@H]1COc2ccccc2O1	102916928	JKOPSVGHBDOLMD-JOCHJYFZSA-N	538.622	3.769	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC	103529840	BIJSPWHNVUCAIE-WYUKLCAOSA-N	568.605	3.530	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	108122917	PTVNXRFJRUTFRA-DBXPASCUSA-N	526.614	3.996	0	40	KHAB	
C[C@H](C(=O)OCC(=O)OCC(=O)OCCOC(=O)COC(=O)COC(=O)[C@@H](C)c1ccc2cc(O)ccc2c1)c1ccc2cc(O)ccc2c1	164169839	BKMGXNIKGPGCPP-VXKWHMMOSA-N	690.654	3.571	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	222495864	WOOSDWBYVKQZKC-LJQANCHMSA-N	560.072	3.716	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222651168	GWPNYVZXTUTLIQ-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
C[C@H](C(=O)NCc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222734341	KJDNCRMQNNNYGA-JOCHJYFZSA-N	519.667	3.794	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)CCc4ccc(S(=O)(=O)N(C)C)cc4)cc32)cc1	222881288	JSKXYFVXPIUFKE-UHFFFAOYSA-N	507.612	3.720	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223071961	DYNRXGSRFLEXOX-MSOLQXFVSA-N	520.051	3.597	0	40	KHAB	
COCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223181173	AUAVSYSYBSUUGM-SSEXGKCCSA-N	595.737	3.992	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl	223320142	JJCZZAJIAXBFMV-NDEPHWFRSA-N	522.045	3.937	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223342779	XSMUNTARGZWPKJ-OAQYLSRUSA-N	514.475	3.930	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223358954	RBHDBJRHGOGUNN-SFHVURJKSA-N	543.517	3.940	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223439927	FJUAAZVCUPAYGJ-RUZDIDTESA-N	587.670	3.600	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223812633	HQZBCPFFYPBBDH-QFIPXVFZSA-N	542.073	3.977	0	40	KHAB	
CCOc1ccc(N(Cc2ccc(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)cc2)S(C)(=O)=O)cc1	223885295	TUHICVNTHPJQQV-IBGZPJMESA-N	530.668	3.946	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223926811	NUGSUZDRIDTSTR-IBGZPJMESA-N	568.534	3.947	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223973009	IDACWQJPYPKBHL-LJQANCHMSA-N	596.544	3.710	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224282465	LZSYUSFJYJNESH-HXUWFJFHSA-N	500.448	3.703	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225375732	XWJBXMCCQMSXHA-FGZHOGPDSA-N	517.692	3.882	0	40	KHAB	
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c(C)n1-n1cnnc1	225607875	BWDWYKULQQGQTH-DNQXCXABSA-N	504.595	3.543	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	225717433	DGIJHAFLXFXHBP-VWLOTQADSA-N	517.692	3.964	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	260759556	FLHIAWIZESSKGW-OAQYLSRUSA-N	517.692	3.616	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2ccc(C)cc2)cc1Br	408630061	MWKIVDDGAFUAOO-UHFFFAOYSA-N	573.469	3.791	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccc(-c5cccc(C(=O)O)c5)o4)c(=O)n32)cc1OCC	408937375	QLSOQBUSDZMKLO-OMXAIKKXSA-N	574.611	3.774	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409093855	AZCUDJSVVGFXFU-JDCXBEBJSA-N	619.969	3.949	0	40	KHAB	
O=C(O)c1ccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)cc2Br)cc1	409130974	ORNMCQCMCUNYIL-UDWIEESQSA-N	561.410	3.621	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@H]1c1cc(Br)ccc1OC	409163272	OQIKIWZEFNIEMB-LKWZWFHSSA-N	640.556	3.571	0	40	KHAB	
CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(I)cc1	409165265	VNPSKBLKDWQJAU-UHFFFAOYSA-N	565.437	3.501	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1	409266630	QPEYONBLCZZZJT-UHFFFAOYSA-N	545.683	3.868	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1OCC(=O)OC	409384950	HBGPMGQDPIOOAN-RQZCQDPDSA-N	509.920	3.907	0	40	KHAB	
CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccnc(N4CCCC4)c3)CCO2)C1=O	643556417	LRMOFNYGJIOHPF-LJAQVGFWSA-N	506.647	3.547	0	40	KHAB	
CCOc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1	895515	DYQXZOJYOLQANO-UHFFFAOYSA-N	540.686	3.865	0	40	KHAB	
Cc1cccc(-n2c(=O)c3c4c(sc3n3c(S[C@H](C)C(=O)N5CCOCC5)nnc23)CO[C@H](C(C)C)C4)c1	1293731	FYSPFWHXRUODTM-XLIONFOSSA-N	553.710	3.840	0	40	KHAB	
O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	2623590	BVEGLFSFZBEXLO-UHFFFAOYSA-N	512.968	3.510	0	40	KHAB	
COc1ccc(CCNS(=O)(=O)c2ccc(NC(=O)CSc3nc4sc(C)c(C)c4c(=O)[nH]3)cc2)cc1OC	2710624	TZYKRCZPSSOQHQ-UHFFFAOYSA-N	588.733	3.870	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1cccc(OC)c1	2775243	QMTKUUQIYGXSFA-UXAZKMGBSA-N	556.640	3.961	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	2997199	WKQPGPQTHNIMHR-QFDNUGPTSA-N	544.629	3.977	0	40	KHAB	
COc1ccccc1N1CCN(c2ncc3c(n2)C[C@H](c2cc(OC)c(OC)c(OC)c2)CC3=O)CC1	8758891	MRRSKLMBOANABM-SFHVURJKSA-N	504.587	3.750	0	40	KHAB	
Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCCCN4CCC(C)CC4)nnc23)cc1	9831414	UXUIPMNTJAMBHR-UHFFFAOYSA-N	500.647	3.572	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1	12714804	OCAKBTYBYHTVQY-OAQYLSRUSA-N	511.604	3.571	0	40	KHAB	
CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	13499381	UPGWIZHLIBXDJV-JOCHJYFZSA-N	503.607	3.979	0	40	KHAB	
CCS(=O)(=O)N1C[C@@H](C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)Oc2ccccc21	26112748	HFAYPWTYFSOHCP-SANMLTNESA-N	505.640	3.538	0	40	KHAB	
O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC2CC2)cc1)NCc1ccc(F)cc1	33058650	KQTMAGOWZGFYGZ-UHFFFAOYSA-N	516.598	3.885	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1Cl	59930225	ZATAWCCSTQKSBV-HSZRJFAPSA-N	575.039	3.840	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC)S(=O)(=O)c1ccccc1	60015941	RGDSVJVBKYBMDS-UHFFFAOYSA-N	561.682	3.615	0	40	KHAB	
COc1c(N2CCN(C(=S)N[C@@H]3C[C@H]4C=C[C@H]3C4)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	100212096	HNTLCLKKNJADHY-FAPUVCABSA-N	526.634	3.532	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c2cc(Cl)ccc2OC)cc1OC	100218809	CUABALYWBCQEPM-GPMSIDNRSA-N	509.024	3.866	0	40	KHAB	
CCOC(=O)C1=C(CSc2nnc(COc3ccccc3F)n2[C@@H](C)COC)NC(=O)N[C@H]1c1ccco1	102220412	YBCGCURYJDYECY-NYHFZMIOSA-N	545.593	3.760	0	40	KHAB	
COC(=O)c1ccc(CSc2nnc(NC(=O)CN3C(=O)N[C@@]4(C[C@H](C)CC(C)(C)C4)C3=O)s2)cc1	103039279	OVJFGKKTFDTERK-JBEBIEQOSA-N	531.660	3.692	0	40	KHAB	
CCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	103130648	KPXAPKVINADCAE-UHFFFAOYSA-N	601.664	3.708	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)C(=O)c3ccccc3-4)cc2)n1	104805950	ZPTIKYVESTYDNJ-UHFFFAOYSA-N	520.592	3.906	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc(Br)c1OCC(=O)O	106711234	ZKHDWFRKHKICOE-SXGWCWSVSA-N	521.345	3.596	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	222453048	XSLXROOURBADOM-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	222595200	PEBRGRKTJSRIAV-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222995985	JWJOGAVRHFFRJG-QFIPXVFZSA-N	524.083	3.757	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223077114	MIZVVJJDBFNWSW-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223573595	PBAGJEWCNVVVRM-XMMPIXPASA-N	616.534	3.720	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223731542	DMWVHMQAFJUOMV-GOSISDBHSA-N	536.492	3.691	0	40	KHAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	224565585	AWTRLPTZUULDHE-NRFANRHFSA-N	540.513	3.684	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(I)cc1	224865094	SXAKNZUIWZNLPM-UHFFFAOYSA-N	514.263	3.595	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224995352	LNSIGLMWNFJSHZ-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225028413	QMKURDVTEZDTEM-IBGZPJMESA-N	554.109	3.847	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1	225122462	TXHPKOBWCYUQRF-NDEPHWFRSA-N	567.708	3.635	0	40	KHAB	
COc1cccc(N(CCCC(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)S(C)(=O)=O)c1	225171507	FJWXMFNAYLURQD-UHFFFAOYSA-N	500.621	3.905	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225596066	FVKZHPOZWADQSR-PGRDOPGGSA-N	554.109	3.845	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	225666402	VKDXEYIJOOXDAD-IBGZPJMESA-N	508.084	3.858	0	40	KHAB	
CC(C)Cc1cc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)n(C)n1	257324238	WNTZFYOYZAUMHN-UHFFFAOYSA-N	530.113	3.738	0	40	KHAB	
CCOc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(Cl)cc2)cc1	260907930	UIYTZASYQUHJSS-NRFANRHFSA-N	517.003	3.890	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260957066	GIFNLQHKFSCFOP-GOSISDBHSA-N	552.093	3.599	0	40	KHAB	
O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccc(Br)cc1	408682390	GFXHHHZWJFMCHX-AVDACDSBSA-N	525.399	3.573	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1)c1ccc2c(c1)OCO2	408706293	ZKCDKHWTWBEGFL-UHFFFAOYSA-N	566.057	3.973	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(Br)o4)c(=O)n32)cc1	409033481	FKQNJOHRORWZCM-QFTJCQGQSA-N	531.428	3.941	0	40	KHAB	
CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1C	409153344	MUCNNBBPKIURNL-FQEVSTJZSA-N	526.688	3.712	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCCC1	409160540	RBKDXHPHBFVEKR-MXLMUYMQSA-N	649.766	3.604	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	409169422	QOHDCZFREKWCKT-PSAPEEBNSA-N	628.751	3.783	0	40	KHAB	
COc1c(I)cc(I)cc1/C=C1/NC(=O)N(Cc2ccccc2)C1=O	409205969	LCYXLPQYWBAZGF-OVCLIPMQSA-N	560.129	3.997	0	40	KHAB	
O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1Cl)C(=O)NCc1ccccn1)c1ccccc1Cl	409381455	GZXMQWBHHNVOHF-WOJBJXKFSA-N	517.321	3.540	0	40	KHAB	
COc1cc(CN2CCOC[C@](COc3cccc(Cl)c3)(OC)C2)ccc1OCCn1ccnc1	585274914	RJFWDHYQRKQJSJ-AREMUKBSSA-N	502.011	3.921	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)COc2ccccc2-c2nc(C)no2)Cc2ccccc21	643554312	GFCHNRMHSWQDCP-UHFFFAOYSA-N	535.645	3.546	0	40	KHAB	
CC(=O)N1CCCN(C(C)C)CCN(C(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)C2)Cc2ccc(F)cc21	643558503	OEPNUYBVHXSLOG-RUZDIDTESA-N	540.655	3.852	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2CC(=O)N(C)[C@@H](Cc3ccccc3)C(=O)N(C)CCCCCCOc3ccccc3C(=O)N2)cc1	1615161939	YTRKEVIWEYYQMF-CONSDPRKSA-N	628.770	3.981	0	40	KHAB	
CCc1nccn1CCCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(C)c3)C2)cc1OC	2037949460	ACIYOISONXVKQF-YTMVLYRLSA-N	509.647	3.608	0	40	KHAB	
CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)c1C	3363448	SYQYWYBCAQMYTN-MRXNPFEDSA-N	524.595	3.988	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)cc1	6074650	ZJNBHDUYJMIEPF-JOCHJYFZSA-N	508.604	3.688	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1	6973683	ILVNCALUZQGEIJ-QFIPXVFZSA-N	525.606	3.809	0	40	KHAB	
O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1Cl	8756909	KLMQJDIZQBJHBS-UHFFFAOYSA-N	517.925	3.656	0	40	KHAB	
COc1ccc(C(=O)Nc2nc(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)cs2)cc1OC	9573720	GYEPZLKSTZQIRX-UHFFFAOYSA-N	501.008	3.957	0	40	KHAB	
COCc1nn2c3c(nnc2c1-c1ccc(OC)c(OC)c1)C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C3	13639469	VTUCTYJGUOBVBN-KRWDZBQOSA-N	504.543	3.885	0	40	KHAB	
CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)C1=O	14163501	QOFNDJNJQSSSCH-VKIDHGPPSA-N	526.659	3.539	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccccc1OC)Cc1cc2cc(OC)ccc2[nH]c1=O	20109387	JRDNSJVSNHFQIY-ZCYQVOJMSA-N	518.618	3.864	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)CC1	22246543	XGGFRMVGHVVILG-RUZDIDTESA-N	521.683	3.859	0	40	KHAB	
CC[C@@H](C)c1ccc(O[C@@H]2O[C@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@@H](O[C@@H](C)C(=O)O)[C@H]2NC(C)=O)cc1	35057076	WODZXGDTHGVULD-RAVLCJNZSA-N	513.587	3.781	0	40	KHAB	
CCCCOc1ccc(-c2cc3c(=O)n(CC(=O)NCCc4ccc(OC)c(OC)c4)ccn3n2)cc1	45921794	BJDRVGSNVYAAOF-UHFFFAOYSA-N	504.587	3.718	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@H]3C)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	100919197	SSTFVLQSSNSNRY-NZFUQTOCSA-N	530.602	3.540	0	40	KHAB	
COc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2CC2CCC(C(=O)NC[C@H]3CCCO3)CC2)cc1OC	101311369	QGFBMJAKRZZHBS-DDJHWDJXSA-N	622.788	3.966	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1	101384889	LGCAMOACTWRKSG-ACIRYHQQSA-N	547.615	3.911	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	101502984	FDRPPJHHXIOWSH-NHICWYPXSA-N	554.006	3.947	0	40	KHAB	
C[C@@H](Oc1c(I)cc(Cl)c2cccnc12)C(=O)N1CCN(C(=O)c2ccco2)CC1	102410703	SBDXCVJGMYJQHD-CYBMUJFWSA-N	539.757	3.838	0	40	KHAB	
O=C(NCCCN1CCN(c2ccccc2F)CC1)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1	102755312	QJBARHQTHTVGQN-UHFFFAOYSA-N	575.666	3.917	0	40	KHAB	
Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1S(=O)(=O)N1CCCCCC1	103049316	GTWKUOUJKHFBQQ-SFTDATJTSA-N	549.715	3.610	0	40	KHAB	
CC(=O)Nc1ccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)cc1	202109757	CZBFJIBPSMSLKP-UHFFFAOYSA-N	615.403	3.940	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222750905	XZERITRTHFREIN-INIZCTEOSA-N	500.448	3.540	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222774602	ASXBRZFPVZPOTJ-HHHXNRCGSA-N	597.709	3.775	0	40	KHAB	
CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)cc1	222780295	NJEFACRNRIFAGI-UHFFFAOYSA-N	508.596	3.870	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223103927	AOSBKMGENZNTTK-MHZLTWQESA-N	521.683	3.846	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223219346	SSJGWYOKIIOMAZ-DEOSSOPVSA-N	617.696	3.609	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223379095	KOUMRIVGGHSWKB-AREMUKBSSA-N	588.126	3.899	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](C(=O)NCC(C)C)c2ccccc2)cc1	223506362	XXZIFKYUCCRQHA-WJOKGBTCSA-N	609.745	3.637	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223509681	BGELNRBYVXJZDD-OAQYLSRUSA-N	533.691	3.584	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223812441	LYVWHTKLTSJHSM-OAQYLSRUSA-N	542.073	3.977	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224081650	SVOLWSBDISZICY-NDEPHWFRSA-N	551.709	3.936	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1	224326301	RRNJZMGMYXUAEJ-UHFFFAOYSA-N	506.068	3.532	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2cc(Cl)ccc2OC)cc1OC	224550873	DWYWOKCGMNIFFM-UHFFFAOYSA-N	604.125	3.710	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225157286	DRXWMXMOMKLCBL-LJQANCHMSA-N	552.093	3.949	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225264117	OFQVIPGCYSFAGQ-OAQYLSRUSA-N	531.572	3.944	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225585856	RQLCXLQOGKWHGW-VWLOTQADSA-N	546.064	3.940	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225636022	IUKGAUPFYGPKOD-UTKZUKDTSA-N	520.051	3.597	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	225653421	OHLMHZSURDFEKO-CYFREDJKSA-N	505.656	3.876	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	260826201	YOJRGAAJINJPEK-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	261024536	WHPDOUCTPUSKDX-ROUUACIJSA-N	554.507	3.556	0	40	KHAB	
COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2C)cc2cc(Br)ccc21	408576423	HBFJKAWXMBNQOR-UHFFFAOYSA-N	566.250	3.950	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3cccc(C)c3C)CC2)C1	408592268	KWUMEURZTUPHQG-HXUWFJFHSA-N	506.068	3.715	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c2ccc(C)cc2)cc1	408616631	HHVITULUUCCBFE-QHCPKHFHSA-N	537.638	3.746	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1)c1ccc2c(c1)OCCO2	408706486	ZTMBHUNSVFTPDP-UHFFFAOYSA-N	559.666	3.670	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(F)cc1	408785571	ZUMBSBXKCZFRNN-YVVITCHPSA-N	500.551	3.780	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	408976359	QUMHWJMEBLWDQS-CVGPFBNFSA-N	557.466	3.968	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccccc1	409027600	MMRSFXMFSGCVFB-UHFFFAOYSA-N	558.056	3.617	0	40	KHAB	
Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)c1	409131001	OUOGQIPCVJDFRY-AWEZNQCLSA-N	535.411	3.950	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409190026	UUEZILGODKWMEI-KEQCBNTKSA-N	572.595	3.574	0	40	KHAB	
CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)c1OCC(=O)O	409328295	RNOGFIAWQCORDX-YVLHZVERSA-N	535.372	3.986	0	40	KHAB	
COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O	409385533	LDFDEMVLQGZXLX-LZYBPNLTSA-N	510.318	3.617	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4ccc(F)cc4)c(OC)c3)C2=O)o1	409400837	RHWWRQOQFJGMPX-GRSHGNNSSA-N	510.474	3.894	0	40	KHAB	
COc1ccc(OCCN(C)C(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc3ccccc3C(=O)N2)cc1	643579074	SGFKLQFLTRTWJC-USOMCTOXSA-N	624.779	3.518	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)c2c(C(=O)Nc3ccc(C(=O)OC)cc3)sc3nc(C)cc(=O)n23)cc1	1906953	CDQXQXLETHLOOT-UHFFFAOYSA-N	548.577	3.922	0	40	KHAB	
COc1cccc(NC(=O)CSc2nc3ccc(N4CCOCC4)cc3c(=O)n2Cc2ccc3c(c2)OCO3)c1	2976206	XMMSUEBOZGHDCR-UHFFFAOYSA-N	560.632	3.750	0	40	KHAB	
O=C(Nc1nc(-c2ccc(Br)s2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	3191659	CYYNNYSHMMRGEV-UHFFFAOYSA-N	514.448	3.907	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1	6601531	SMXQWNWLJYSUNX-OAQYLSRUSA-N	509.632	3.834	0	40	KHAB	
CCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc(S(=O)(=O)N2CCCCCC2)cc1	6878280	NANXHVWNVSPTPD-UHFFFAOYSA-N	503.650	3.531	0	40	KHAB	
Cc1ccc(NC(=O)CSc2nc3ccc(Nc4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3s2)cc1	8445158	PUSGBPYCGNRMHL-UHFFFAOYSA-N	578.724	3.937	0	40	KHAB	
CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(I)cc3)cc2Cl)CC1	8898164	GWCODOVLHSMUOU-UHFFFAOYSA-N	514.820	3.823	0	40	KHAB	
COc1cccc2c1OC1(CCN(S(C)(=O)=O)CC1)N1N=C(c3ccc(Br)cc3)C[C@H]21	13807033	WUUULHFXTFCJSW-LJQANCHMSA-N	506.422	3.753	0	40	KHAB	
Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59852090	JECBSZMYFXEJCV-UHFFFAOYSA-N	578.112	3.929	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(C)c1	60018455	MFFOXXQXMLPEBU-UHFFFAOYSA-N	529.640	3.841	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4cccc(Cl)c4)CC3)cc2)n1	60060460	LLQYWIAEUNLZPX-UHFFFAOYSA-N	578.116	3.728	0	40	KHAB	
COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(=O)NCCc2ccc(OC)c(OC)c2)c1	98049437	ASARHYIKXMGMCD-UHFFFAOYSA-N	576.675	3.902	0	40	KHAB	
O=C(NC1CCCC1)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1	100285736	KPYZHROEIGUNNW-IADCTJSHSA-N	622.773	3.783	0	40	KHAB	
O=C(NC(=S)Nc1nc2ccc(N3CCOCC3)cc2s1)c1cccc(I)c1	100386558	VPSWLPGXNNOSJM-UHFFFAOYSA-N	524.409	3.864	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1	101389068	VXSPMTRZHHSUEC-XZSHTLEFSA-N	533.588	3.602	0	40	KHAB	
O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	102892219	PSVWPHZTRNZCKJ-SANMLTNESA-N	555.647	3.970	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Br)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	105497469	SOWQHYQJCSZJBR-RWTNITNYSA-N	587.492	3.977	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	197855060	HLYPYCBNXBKKIW-UHFFFAOYSA-N	655.536	3.918	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222514563	AKWZVTPSTUSNEL-IBGZPJMESA-N	620.124	3.733	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222632869	FOBMQABKEXJYIU-RUZDIDTESA-N	605.530	3.587	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222817616	UMLQPHVALYDVSZ-QHCPKHFHSA-N	592.501	3.874	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	223124403	BGANOBXDIWHRRZ-FQEVSTJZSA-N	500.448	3.621	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223533663	ZHNVTFQXABQSIH-LJQANCHMSA-N	538.508	3.591	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223692066	YMICIGODEDPLNZ-QFIPXVFZSA-N	517.692	3.534	0	40	KHAB	
O=C(CSCc1ccc(Br)cc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224280811	NRUZZEYYYMLLQU-UHFFFAOYSA-N	513.479	3.662	0	40	KHAB	
O=C(NCc1cccc(CN2CCOCC2)c1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	224731328	ALWVGDHNTPJGMG-OAQYLSRUSA-N	540.513	3.684	0	40	KHAB	
C[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	224745634	ADYUNBNPQFZHLK-MRXNPFEDSA-N	534.000	3.662	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224782633	WTHJAFASCOSVDK-LJQANCHMSA-N	553.100	3.958	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225309158	WVBDELMAVGHEQL-AREMUKBSSA-N	545.702	3.726	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225312989	COQHKPGWLMKNIK-DEOSSOPVSA-N	545.702	3.726	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225394052	AXEJPTCLSSXDED-IEBWSBKVSA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225394200	ACDBOTANXIUKTO-RBUKOAKNSA-N	524.083	3.755	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225593202	PQGNLKLJHSZEGX-MUUNZHRXSA-N	551.709	3.936	0	40	KHAB	
COc1ccc(N(CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1	226056664	LKDIWBQKPHXUJE-UHFFFAOYSA-N	558.653	3.892	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1C	260743053	NONFTZMNYGTMBL-FUFSCUOVSA-N	577.703	3.557	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(CN4CCCC4)cc3)Oc3cc(C)ccc32)cc1	260892392	YOEXCGXYPUXPHA-MUUNZHRXSA-N	535.666	3.872	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3cc(Cl)cc(Cl)c3O)c2=O)=N[C@H]1c1ccc(O)c(OC)c1	408732216	PNDKTYHQGJXZEI-FUJWGRRUSA-N	535.405	3.634	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccccc1OC	409145663	RKMXTUVDWVBHTI-MYXKAAJQSA-N	609.546	3.611	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c2=O)=N1	409155061	PMCMZVKBQNSCRI-CCORILLZSA-N	647.750	3.707	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409158112	XJTUFUMEFPVQFQ-DBLMTGOPSA-N	610.132	3.852	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)ccc1OCC(=O)N1CCCC1	409159272	VPZSZAIPYUWSDR-ZRYJBNJPSA-N	632.783	3.512	0	40	KHAB	
CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O	409192053	TYCKZQFFZWGRDG-OVCLIPMQSA-N	604.138	3.696	0	40	KHAB	
CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Br)cc1F	409346359	KVZBGAJODFPMAB-UHFFFAOYSA-N	510.364	4.000	0	40	KHAB	
CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409386468	FLCRGBSSZVEWCF-ZCCPQQFYSA-N	545.661	3.712	0	40	KHAB	
CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CN(C(=O)c3ccccc3C(F)(F)F)CCO2)CC1	2037905379	UDNSGQLRWRDLPE-VWLOTQADSA-N	539.982	3.813	0	40	KHAB	
COC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)C2CCCCC2)c1	918664	UTOKWRHSZQNEII-UHFFFAOYSA-N	514.600	3.856	0	40	KHAB	
CC(C)OC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21	2068190	LTKWLLUZCITULY-MGAZVUHYSA-N	533.216	3.843	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)C1CCCC1	6077467	UTRQBOVHRCLNID-NRFANRHFSA-N	508.648	3.803	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1	7059184	REAAEQZNTIDFBW-QHCPKHFHSA-N	533.585	3.676	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	8438349	ISCUGLAMRKJUCH-YJADQXIJSA-N	543.041	3.955	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21	8694404	NSEFRWUZVJSUDD-SANMLTNESA-N	530.604	3.853	0	40	KHAB	
Cc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]2)c1C	9319313	SMQXJKSSWMGFHX-UHFFFAOYSA-N	508.419	3.713	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1	12711151	PKPKZWHWSGKFMP-HSZRJFAPSA-N	521.643	3.897	0	40	KHAB	
COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1OC	20060682	BATXNGFRPRZQFR-UHFFFAOYSA-N	507.461	3.826	0	40	KHAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccc(OC)cc1	22860785	MEIUOIVLDZPICB-KAYWLYCHSA-N	526.637	3.809	0	40	KHAB	
O=C1N=C(O)C2(C(=O)N1)[C@H](c1cccc(Br)c1)NC(=S)N[C@@H]2c1cccc(Br)c1	33357598	QCSIJYTWXHVHSE-OKILXGFUSA-N	538.221	3.664	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)cc1C	44792152	BMCNTTQOCLBAMW-UHFFFAOYSA-N	504.612	3.935	0	40	KHAB	
C[C@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)Nc2cccc(C(F)(F)F)c2)c1	71772485	QTTKJAJBDOGXKD-HNNXBMFYSA-N	508.522	3.617	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)C2)cc1	100093847	ZDFKLTOWINMGSH-LJQANCHMSA-N	529.640	3.535	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)c(OC)c1	100335685	CAJZGLRCTXMWPP-HRFSGMKKSA-N	549.653	3.575	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(CCc1ccc(OC)c(OC)c1)C(=O)Cn1nnc2ccccc21	100355385	CVGGRGRPFDRSET-NDEPHWFRSA-N	544.656	3.961	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5[C@H](c6ccccc6)c6sc(=O)[nH]c6S[C@@H]54)[C@H]3C2=O)cc1	101149019	FSZDTZYDUGCYOV-UJDBKOHPSA-N	531.659	3.857	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N23)cc1	101589652	ZQYUWZJPEHNUIP-HPQIJTKRSA-N	536.540	3.810	0	40	KHAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	103661866	HLBDEIQKPVIENA-YOTWPPPCSA-N	602.976	3.575	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2	104626146	AORKGINOCNWJCB-QFDNUGPTSA-N	564.660	3.527	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	163674849	BQOZOUFGQSOJID-PLQXQRLBSA-N	645.528	3.902	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)c(Cl)c3)cc2)c1	215979818	DIHAMJRUJUGXRW-UHFFFAOYSA-N	540.019	3.782	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl	215992361	LTTOISAECJXVFW-UHFFFAOYSA-N	580.084	3.731	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222618062	QTDYGBJLCNFGPI-DEOSSOPVSA-N	588.524	3.610	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222770525	DZGKXKPBKVBNDZ-VWLOTQADSA-N	577.534	3.992	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223287404	SQFZCHCYDZMIOB-SANMLTNESA-N	558.100	3.891	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223419157	WNFGBPROJSOSFX-JOCHJYFZSA-N	505.656	3.931	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223733453	NGYCTGQYQWFEFK-VWLOTQADSA-N	530.735	3.948	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223895105	YVGOEELYWJELME-CQSZACIVSA-N	550.892	3.975	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223902962	YMKOGJHENNTMDB-MRXNPFEDSA-N	544.899	3.812	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223990834	OFQBORVBCGKCBC-AJTFRIOCSA-N	595.718	3.745	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	224029308	SOZMRVIHMUOGQF-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225254977	QNRUFEOPUPUIOR-IBGZPJMESA-N	538.508	3.712	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225385578	WIRXPWQQEBMKKE-VWLOTQADSA-N	533.691	3.584	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	225418722	CYJCIWTYCUYWPL-XMMPIXPASA-N	547.718	3.974	0	40	KHAB	
COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(OC)c2)c1C	225423912	RNFQFBHJLQVACV-DNQXCXABSA-N	529.688	3.704	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	225465391	CFOLBABKTJMKIJ-INIZCTEOSA-N	500.448	3.701	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225650351	LQVDEYUQWBHZMW-VGOFRKELSA-N	512.047	3.967	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225663974	VWXLTMBQCHYKER-NRFANRHFSA-N	533.691	3.582	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225668672	HEPRDYCXXNCEPP-INIZCTEOSA-N	516.010	3.574	0	40	KHAB	
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(I)cc3)s2)cc1	225861603	KBNQGAYILBAGJW-UHFFFAOYSA-N	500.343	3.504	0	40	KHAB	
Cc1n[nH]c(SCCNC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)n1	226023600	NKHIGILPUSBWCB-UHFFFAOYSA-N	532.450	3.658	0	40	KHAB	
CNc1nc(-c2ccc(OC)c(NC(=O)C3CCN(S(=O)(=O)c4ccc(OC)c(OC)c4)CC3)c2)cs1	226046610	OQNVPKRSZBJWMO-UHFFFAOYSA-N	546.671	3.917	0	40	KHAB	
COCc1cccc(N2C(=O)[C@H]3C[C@H]([C@H]4CC(=O)N(c5cccc(COC)c5)C4=O)C=C(C)[C@H]3C2=O)c1	245238699	ZBWYVZCZEVKCGU-KNHRBOEJSA-N	502.567	3.631	0	40	KHAB	
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCCN(C(=O)c4cccc(Cl)c4)C3)n2)[nH]n1	257299570	RQPOWPHVOJXJAF-LJQANCHMSA-N	509.058	3.752	0	40	KHAB	
CN1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(C(=O)Cc3ccccc3Br)C2)CC1	257336720	YPSMVVYPHLQTJG-MHZLTWQESA-N	528.491	3.844	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	260874931	BJODNDYKURWJIC-OALUTQOASA-N	538.508	3.856	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1	261086864	SLGFVONZUOYZTK-GOSISDBHSA-N	538.508	3.710	0	40	KHAB	
O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccc(F)cc2)CC1	408596844	SPAIGIWPQJSXBY-XMMPIXPASA-N	546.462	3.827	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1	408641815	NDJMJDDKAYQGBL-JFBZGBKQSA-N	547.405	3.965	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408944602	MZTFFAPNODPCAF-BYHQVZLYSA-N	593.883	3.850	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)N(CC)CC)=C(C)N=2	409096340	KUCSYOOYUUHTNQ-CINCIDGWSA-N	568.095	3.699	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)sc2c1CCCC2	409129293	GETCECVVHBWBND-UHFFFAOYSA-N	562.451	3.813	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409150658	CUUFWENEOWGPJK-JEBSQDRDSA-N	698.798	3.527	0	40	KHAB	
CC(C)CN1C(=O)C2(CCN(C(=O)[C@@H](N)Cc3c[nH]c4ccccc34)CC2)C[C@@H](O)[C@@H]1c1ccccc1	643550595	QLDKPTFIAVAHSL-OIKPOIBNSA-N	502.659	3.637	0	40	KHAB	
C[C@H]1Cc2cc(CNC(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)ccc2O1	643558325	IGENAFRYTVNQIR-QFIPXVFZSA-N	505.659	3.630	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)Cc2nnnn2Cc2ccccc2)cc1	1373644	RCNQOGAUKUZWOI-UHFFFAOYSA-N	526.597	3.791	0	40	KHAB	
COc1cc2cc(CN(Cc3ccco3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2cc1OC	1373693	ZVFGOKBEYOPQJM-UHFFFAOYSA-N	504.522	3.515	0	40	KHAB	
CC[C@@H](Sc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc2c(c1)OCO2)C(=O)NCc1ccco1	2976256	VEAYONXRDMQKHK-AREMUKBSSA-N	562.648	3.790	0	40	KHAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1	3276707	BEIRMKCWIIEJTJ-UHFFFAOYSA-N	512.971	3.614	0	40	KHAB	
CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)cc(OCC)c1OCC	6142710	ZKYSYBZTKVHBKH-UHFFFAOYSA-N	516.576	3.734	0	40	KHAB	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccccc1OC	8917783	NAPQXLKGNVTDGM-BBBIFNBASA-N	519.642	3.745	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)N3CCN(c4ccccc4OC)CC3)cc2c1	20080566	UGBHPEYOUZDQAX-SANMLTNESA-N	531.661	3.979	0	40	KHAB	
Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	28207522	AWHGEUAXWSJXGJ-UHFFFAOYSA-N	507.656	3.558	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)c2ccc(F)cc2)cc1	30855537	CCWYLFNQKXZHAF-UHFFFAOYSA-N	508.575	3.840	0	40	KHAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)c2C(=O)OC)C1	97963525	OIAKEOHEMPLFIC-IRXDYDNUSA-N	563.698	3.968	0	40	KHAB	
COc1ccc(Cl)cc1N1C(=O)/C(=C\c2sccc2C)N=C1SCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	97979133	JDWRHTZPAXDVMT-PCJMVEANSA-N	554.115	3.841	0	40	KHAB	
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	97981500	SRKFGFZWEXQSEX-UHFFFAOYSA-N	531.631	3.676	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC3CCCCC3)c3cccs3)n2)cc1OC	100277155	LCVWBSDMMYWAIB-QFQXNSOFSA-N	568.700	3.617	0	40	KHAB	
COc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CCCCC2)cc(OC)c1OC	100335175	XRKZXRLUHAUPGK-SKCUWOTOSA-N	565.671	3.655	0	40	KHAB	
COc1ccc(OCc2nn(CN3CCN(S(=O)(=O)c4c(C)noc4C)CC3)c(=S)n2-c2ccccc2)cc1	101082692	OVLNJBBSOUUKAD-UHFFFAOYSA-N	570.697	3.560	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1	103034287	XWJLVSLHKJWBCS-OALUTQOASA-N	589.692	3.555	0	40	KHAB	
CCCCn1c(CCC(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	103061009	UEQASSWTPLDNDJ-UHFFFAOYSA-N	596.628	3.991	0	40	KHAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1	150442987	ITSPTJFJRFWVOE-UHFFFAOYSA-N	690.455	3.791	0	40	KHAB	
O=C(COc1ccc(/C=C2/SC(=O)N(Cc3ccc(I)cc3)C2=O)cc1)N1CCOCC1	205756708	MVHCZHCJFUMBIE-DEDYPNTBSA-N	564.401	3.765	0	40	KHAB	
CCOc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC	205874710	JKPDBHMGFLYHDA-HZHRSRAPSA-N	539.610	3.770	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1	222785709	XSHKJCHZSOIYIC-IBGZPJMESA-N	560.072	3.716	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222944715	COSQWQRXQNMFBZ-XMMPIXPASA-N	557.644	3.592	0	40	KHAB	
Cc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c(C)c1	223859340	RXCBLJJJAQUQKC-UHFFFAOYSA-N	514.575	3.604	0	40	KHAB	
CSc1ccc(S(=O)(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCCCCC1	223864989	PNLQURFOVNGEPD-QGZVFWFLSA-N	510.703	3.868	0	40	KHAB	
CC[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223881788	MXOYMEXWENVIEB-ORAYPTAESA-N	507.461	3.819	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224754519	OJZZSJNKFJVALK-GOSISDBHSA-N	513.582	3.723	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225184712	ALQFALQKDKAWSY-RBUKOAKNSA-N	524.083	3.755	0	40	KHAB	
Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]23)cc1	248099255	OTAYLNSGWFNFGL-LTEYYHEHSA-N	512.653	3.863	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2	260828968	ZVFMXVODOWHNNV-OAQYLSRUSA-N	543.686	3.746	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260952208	TXRRHFOSQYQPTM-LJQANCHMSA-N	568.534	3.803	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	260965650	LQVDEYUQWBHZMW-VGSWGCGISA-N	512.047	3.967	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	261025727	WFCNNLPBHFYLCY-HXUWFJFHSA-N	533.666	3.857	0	40	KHAB	
O=C(COC(=O)CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1ccc(Br)cc1	408675665	BKXSCSTWNAYULF-CVQXOBEKSA-N	545.389	3.823	0	40	KHAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	408712914	BDWUGFMXLHMXQG-UHFFFAOYSA-N	503.930	3.788	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	408844415	IHWURYOHVOBZJY-VZIOXZNFSA-N	543.041	3.953	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(N(C)C)o4)c(=O)n32)cc1	408849257	VSZWFHBWQMQJPK-LMTOTAIGSA-N	528.634	3.932	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409043573	NCDOOENVKNHROH-XUJHGBKNSA-N	768.433	3.737	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409106612	OINNJRXMNBDBJX-DNQIBQKISA-N	618.937	3.983	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(SC)cc1	409149471	HCZVQAYAQIZFEU-ZHHPLPSFSA-N	533.675	3.645	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccccc2OCC(=O)Nc2ccc(C)cc2)C1=O	409243081	YLPADDLRRRMEEA-PXLXIMEGSA-N	514.538	3.553	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)s3)c(=O)n2[C@H]1c1ccc(OC)cc1	2801575	YYXZFVJLWXSDHC-QMDZLVRISA-N	519.442	3.631	0	40	KHAB	
CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2Br)ccc1OC(=O)c1ccco1	3079934	XXCGMHIPCMGXBV-LGJNPRDNSA-N	514.332	3.540	0	40	KHAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(Br)cc3)cc2)nc(OC)n1	6023862	MOBLKAXRWBGIKP-LFYBBSHMSA-N	578.470	3.584	0	40	KHAB	
O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)CC1	6161793	VSLYIFUUTGLEFN-UHFFFAOYSA-N	536.511	3.701	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cccc(C)c3[nH]c2=O)N2CCN(c3ccc(F)cc3)CC2)cc1	6443876	OJRJRPQTEVTCNB-MUUNZHRXSA-N	539.615	3.931	0	40	KHAB	
CC(C)[C@H](C(=O)Nc1ccc(N(C)C)cc1)N(Cc1ccccc1)C(=O)CN1C(=O)C(=O)c2ccccc21	8695742	OAJUPISRFDTSMP-HHHXNRCGSA-N	512.610	3.974	0	40	KHAB	
C[C@@H]1CCc2c(sc3nc(COC(=O)[C@@H]4CCCN4S(=O)(=O)c4ccc(Cl)cc4)[nH]c(=O)c23)C1	14359867	XJEOCPKKRIAVPM-DYVFJYSZSA-N	522.048	3.659	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(Cl)cc1)C(=S)NCCCN1CCOCC1)OCO3	20081404	QUTIBQUBOZDSFG-UHFFFAOYSA-N	529.062	3.509	0	40	KHAB	
O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCN(C/C=C/c2ccccc2)CC1	22247136	RRPCAMURMHHJHF-VYTBZZOSSA-N	507.631	3.573	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C/c3cccc(OC)c3)c2=O)=N1	58961480	HQJOMXHCMQYPQJ-XXMKCSCWSA-N	522.623	3.604	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(=O)(=O)c1ccccc1	59652309	MXHNPAKEMPDOJD-UHFFFAOYSA-N	544.029	3.655	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCN(c3cc(Cl)ccc3C)CC2)nc1N	67336278	WRPYTBSCHULYPQ-UHFFFAOYSA-N	508.431	3.842	0	40	KHAB	
O=C(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	97940356	WIHWIILKPSNFEO-UHFFFAOYSA-N	576.741	3.783	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)c1	100626441	CMARPMHSJHWPSW-RNWIMVQKSA-N	559.623	3.527	0	40	KHAB	
COc1ccc(CNC(=O)CC[C@H]2N=C3c4ccccc4N=C(SCC(=O)NC4CCCCC4)N3C2=O)cc1	102741078	JQLFTJNRHJRQEW-XMMPIXPASA-N	547.681	3.932	0	40	KHAB	
CCOc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCc1ccc(Cl)cc1	105251878	VJRNJIFOFSWWTB-UHFFFAOYSA-N	524.803	3.565	0	40	KHAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1nc2ccccc2s1	108111231	UTJCGIYJJCYIGG-ZRDIBKRKSA-N	538.655	3.985	0	40	KHAB	
COC(=O)c1ccc(NC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1	108449629	OPHBOUMTCHKHCX-QHCPKHFHSA-N	575.618	3.700	0	40	KHAB	biogenic
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)Nc1cccc(C(F)(F)F)c1	138914255	LSCVMAOAXVYZGS-HXUWFJFHSA-N	539.510	3.899	0	40	KHAB	
O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)sc2cc(O)ccc12	166466938	SMCKNNQQQOVEFY-JPLCMXNCSA-N	635.735	3.548	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222463161	MOWWWRKEICXCNZ-HNNXBMFYSA-N	519.973	3.597	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222534723	ILXBDSLGDQUUGJ-AREMUKBSSA-N	555.672	3.767	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222536159	PQVZFZMOPZLHII-RCZVLFRGSA-N	546.734	3.647	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222738846	RMMYMWHPLWINGL-MUUNZHRXSA-N	586.705	3.990	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	223054838	WLJDBAVDMVUYAN-NRFANRHFSA-N	547.718	3.972	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223338013	PZKKNAWKFPIURC-FQEVSTJZSA-N	524.083	3.837	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223731665	ZKLYEAHYPTWFJU-XMMPIXPASA-N	545.702	3.994	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1	223777124	MGYJSMXCPQPESX-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223783367	GHZXCPOYVDTUPG-HSZRJFAPSA-N	508.084	3.993	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	223976806	IEPWTVCZXIKTEC-JOCHJYFZSA-N	583.707	3.770	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224068763	JAHNILASSZWYHD-QHCPKHFHSA-N	567.708	3.803	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224202838	MZCABYJUIYRNOK-QFIPXVFZSA-N	517.692	3.739	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224335992	WVMFSXZSEXWKRH-KRWDZBQOSA-N	572.511	3.720	0	40	KHAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1	224557697	VESPBWAPBGEUHI-UHFFFAOYSA-N	500.020	3.903	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224645406	POUYHTRXCHZZAO-XMMPIXPASA-N	501.693	3.957	0	40	KHAB	
Cc1cc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)ccc1Br	224659802	YRFHEBMCRLSWNL-KRWDZBQOSA-N	542.471	3.605	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224988037	DKIJRFSHKBNQFS-QFIPXVFZSA-N	529.703	3.678	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225093600	FDMKQUAZJXRNRR-DEOSSOPVSA-N	525.671	3.786	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225319465	WFCAZHLJNJSYHK-GVAUOCQISA-N	509.647	3.593	0	40	KHAB	
O=C(CCc1nc(-c2ccc(I)cc2)no1)N1CCN(c2ccccc2F)CC1	225839701	FQGLCGIBSFEJHZ-UHFFFAOYSA-N	506.319	3.762	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)c2ccccc2O1	225939212	FFBMKUANXVDQTP-VWLOTQADSA-N	522.623	3.504	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)Cc2ccccc2F)cc1	226022593	DQDQTAIALYUQIN-UHFFFAOYSA-N	533.647	3.522	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@]3(C)C=C[C@]21O3	245229885	IBMKJQDYGWCIDC-RWZIALJFSA-N	508.018	3.934	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260804352	RJMCDSYJEBZLIB-OAQYLSRUSA-N	515.676	3.554	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O	260887057	QCWZCTNIRANCOL-HHHXNRCGSA-N	521.683	3.926	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	261019351	VXHMPMBHUZAHHP-LVXARBLLSA-N	547.718	3.972	0	40	KHAB	
COC(=O)[C@H](CCCCN(OC)C(=O)OCCC(=O)OCc1ccccc1)N(OC)C(=O)OCCC(=O)OCc1ccccc1	263583575	KXVRFQFSBTVKIS-SANMLTNESA-N	632.663	3.965	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(CN3CCOCC3)cc2)cc1OC	408563771	PHEOBAUZRILRBR-UHFFFAOYSA-N	503.599	3.761	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	408602210	CRWQCHPCAIIXMT-UHFFFAOYSA-N	539.654	3.912	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1OCC	408739231	UJVDMZJIULOGBA-KDSDTBODSA-N	536.650	3.994	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccccc1OC(C)C	409013387	KDLOJHMCLCFVKY-NLZIUFDSSA-N	571.493	3.975	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(C)C)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409042970	LZNOCUBMKZZSQV-DLJDGCESSA-N	608.713	3.784	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409093404	ZREUPUYVKJGXBB-HGKWLZTNSA-N	617.518	3.985	0	40	KHAB	
CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409103358	WEAXZDUXLJGCAX-OCEWKHMESA-N	535.666	3.520	0	40	KHAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409388308	LJIRYKTTYWZQSD-JYRLHFSUSA-N	639.755	3.937	0	40	KHAB	
COc1ccc(-c2cc3ccc(OCC(=O)N4C[C@@H]5C[C@H](C4)CN4C(=O)CCC[C@@H]54)cc3oc2=O)cc1OC	524730680	SLNUSMHAJDMSDR-ZHRMCQFGSA-N	532.593	3.715	0	40	KHAB	biogenic
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)CC2)c(C)c1	618256943	OMDYTWAKDJHGLZ-UHFFFAOYSA-N	560.042	3.996	0	40	KHAB	
CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCn3nc(C)nc3C)Cc3ccccc31)N2Cc1ccccn1	2037940824	KMZUETDTSFIFET-IZLXSDGUSA-N	529.689	3.889	0	40	KHAB	
COc1ccc(C(=O)Cn2nnc(-c3ccccc3NC(=O)c3cc4cccc(OC)c4oc3=O)n2)cc1	1372696	OIAGDCHGSGDOQN-UHFFFAOYSA-N	511.494	3.599	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2287237	AODHWPKOIOACSC-LYFUXTGPSA-N	519.406	3.732	0	40	KHAB	
COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CN1C(=O)N[C@H](Cc3c[nH]c4ccccc34)C1=O)CC2	2639030	DBFBPECEJXSNTJ-VAVYLYDRSA-N	538.604	3.822	0	40	KHAB	
CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)c2C(N)=O)C1	3007204	ZTKZQJUEFHHSOY-CALCHBBNSA-N	518.705	3.532	0	40	KHAB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccccc2Cl)cc1	3309549	OTKAGEFMDZFNPK-UHFFFAOYSA-N	502.976	3.647	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC(C)(C)C)c1ccc(OC)c(OC)c1	6631386	DVSKGWVNRJGMPJ-QFIPXVFZSA-N	555.657	3.543	0	40	KHAB	
COc1ccc(CCNC(=O)C(=Cc2ccc(NC(C)=O)cc2)C(=O)NCCc2ccc(OC)cc2)cc1	12620978	LHVUIFOMPRAMBP-UHFFFAOYSA-N	515.610	3.763	0	40	KHAB	
CCN(CC)C(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	13681829	OPBXTVIZCGUUJL-VWLOTQADSA-N	507.612	3.905	0	40	KHAB	
Cc1sc2ncn(CC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)c(=O)c2c1-c1ccccc1	14358152	ZTVAMLLSJBAFAD-UHFFFAOYSA-N	517.032	3.976	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Br	19857002	GNIULMBTCABRFP-UHFFFAOYSA-N	504.409	3.516	0	40	KHAB	
CCOc1ccccc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccc(F)cc4)sc3n2)CC1	35447130	NKCHJTVFTSNXOC-UHFFFAOYSA-N	508.579	3.706	0	40	KHAB	
CCOc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2OC)ccc1O	38145913	YRJZAQPHMXGOJT-KCWXNJEJSA-N	559.623	3.614	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1OC	59433125	ZPSKAEOKWGXPSJ-XSZPGNIMSA-N	506.624	3.842	0	40	KHAB	
COc1cccc(NC(=O)CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)c1	66138376	GSZIEYWHCINTGT-UHFFFAOYSA-N	532.416	3.969	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1	101282293	LMIRZYCFBUFMOF-FICKONGGSA-N	522.513	3.739	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)c1	103142126	KUUPHGGKQFQGAO-MHZLTWQESA-N	571.055	3.970	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(O)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	105498085	XCCJHJZUMSMOQT-RISWYLRJSA-N	530.602	3.674	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n2[C@H]1c1ccccc1	105500572	WISCOHIWMUVZSP-DDYRAIOVSA-N	533.831	3.920	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	197952531	LOZUWZHVAOWKFX-UHFFFAOYSA-N	641.728	3.836	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1	216305859	DKUIEZWFZPORAC-UHFFFAOYSA-N	584.507	3.765	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	222993508	QFSLZLKVJVYMSA-VWLOTQADSA-N	511.619	3.883	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223346237	KSLZSSAKQLFFPX-QFIPXVFZSA-N	541.089	3.814	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	223465595	BFXVDVYDONSJLB-MHZLTWQESA-N	537.682	3.877	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224060671	QGCHJXCNZKQZSA-DEOSSOPVSA-N	545.702	3.728	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224091798	FPFKJPVNCNUKGU-QGZVFWFLSA-N	514.475	3.949	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224224598	YMHDANFZNKTZRQ-XMMPIXPASA-N	521.630	3.905	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224550421	JBBPSBUFZFLFTM-RUZDIDTESA-N	533.691	3.584	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224776394	APLLDPODMPAXEZ-FQEVSTJZSA-N	535.110	3.819	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225170916	BXGFBOVNDBHDFY-IBGZPJMESA-N	529.634	3.617	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1	225185992	BZMRGESPPAIJHL-IBGZPJMESA-N	500.020	3.699	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225319418	ORORSCZDYYNAEK-SANMLTNESA-N	529.703	3.880	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225451991	DQDRDLWZQHLDEG-XZOQPEGZSA-N	501.693	3.916	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	225452347	LFRHVWSDMVGRHQ-ZDUSSCGKSA-N	551.290	3.685	0	40	KHAB	
S=C(NC[C@@H]1CCCO1)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCN(c3ccccc3)CC2)n1	225908828	VKAIZNIRXJADSO-SANMLTNESA-N	558.756	3.595	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N[C@H](C)c4ccccc4)cc3)c2)n1	226087330	GIDJAEBGGPMDFX-LJQANCHMSA-N	518.595	3.802	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)c2)n1	226087864	XOVAKOLFJOAGKS-UHFFFAOYSA-N	518.595	3.584	0	40	KHAB	
O=C(C[C@@]1(COc2cccc(Cl)c2)CN(S(=O)(=O)c2ccccc2F)CCO1)N1CCCCC1	257239409	HPDILSJSOTWNPR-DEOSSOPVSA-N	511.015	3.720	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	260869417	ASKFRQXHQPEYPX-OFNKIYASSA-N	533.691	3.500	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(N4CCOCC4)cc3)Oc3ccc(C)cc32)cc1	260894908	GIEXJWYQUMQZJT-AREMUKBSSA-N	507.612	3.735	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	261048515	ZSUXZOBRHBVNET-BWKNWUBXSA-N	517.692	3.818	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	408588586	DGDVEQGCIAAGMK-UHFFFAOYSA-N	531.414	3.837	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccc(Oc2ccccc2)cc1	408655187	LIHXTNAOWWUQGX-KRWDZBQOSA-N	507.930	3.808	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1	408714766	WNPFENNIXBHYMK-UHFFFAOYSA-N	560.525	3.958	0	40	KHAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(C)cc43)c(=O)n21	409126670	BLKKQEAYGBBBFK-HOGKFDNTSA-N	582.476	3.589	0	40	KHAB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1Br	409156643	LIGHJBYTJUIVDG-VCHYOVAHSA-N	535.372	3.685	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409164000	BCRWECQZPJOOQO-MXVRANJGSA-N	611.720	3.961	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(OC)cc3Br)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409336148	LWLIKGXZMAUNMJ-YXDQGSNCSA-N	617.518	3.985	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCc1ccc(C(=O)O)cc1	409399492	JDULXIOSJYGMCB-NDENLUEZSA-N	520.494	3.835	0	40	KHAB	
O=C(NS(=O)(=O)c1ccc(F)cc1)[C@@H]1OCC(=O)N(Cc2cccc(F)c2)[C@@H]1c1ccc(Cl)cc1	585266075	FHSNYLRKOOLRLH-DHIUTWEWSA-N	520.941	3.592	0	40	KHAB	
CN(C)c1nccc([C@H]2CCCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)n1	643558552	QCQDZJZSZKDBEH-AREMUKBSSA-N	548.732	3.600	0	40	KHAB	
COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)c2ccc(OC)c(-n3cccc3)c2)Cc2ccccc21	643558601	QRLORBBZRPANQX-UHFFFAOYSA-N	560.695	3.992	0	40	KHAB	
CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)CCN1CCOCC1)C1CCCCC1	1848349755	CNJKDQGPBAWNRY-IZZNHLLZSA-N	585.815	3.761	0	40	KHAB	
Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)nc3ccccc23)c(=O)n(C)c1=O	3450622	JQJDALYUFCGHKZ-UHFFFAOYSA-N	520.545	3.588	0	40	KHAB	
O=C(COC(=O)[C@@H](O)[C@H](O)C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1	5742541	RMDFHSAYMLJMGB-KYJUHHDHSA-N	538.552	3.894	0	40	KHAB	
COc1ccc(OC)c([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2Cl)C(=O)c2snc(C(N)=O)c2N)c1	6924612	OJMPZLSBOZDHPG-QHCPKHFHSA-N	572.087	3.937	0	40	KHAB	
CCOc1c(I)cc(I)cc1/C=C1/SC(=O)NC1=O	8439165	SUPWHOZYAWLXDB-RUDMXATFSA-N	501.083	3.618	0	40	KHAB	
Nc1nc(SCC(=O)Nc2cccc3ccccc23)[nH]c(=O)c1NC(=O)c1ccc(Br)o1	9518231	NERLJWACZQUFFP-UHFFFAOYSA-N	514.361	3.844	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(C2CCCCC2)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1N	12473744	CWYUVQBGTUCNKC-JOCHJYFZSA-N	509.607	3.796	0	40	KHAB	
COc1ccc(OC)c(NC(=O)Cn2nc(Cn3nnc4ccccc43)n(-c3ccccc3)c2=S)c1	16769500	DEQKGNNDMVNUSX-UHFFFAOYSA-N	501.572	3.852	0	40	KHAB	
Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)c1	33028302	LRTVWRROQVDGIG-UHFFFAOYSA-N	515.433	3.916	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	100303470	SQMANVZIACNFHD-RBXKPUFLSA-N	570.623	3.682	0	40	KHAB	
O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccccc1	100380661	SALGQWYCGBODSR-UHFFFAOYSA-N	531.656	3.720	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H](c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCO2	100473930	LUBDNVJYJHVBPO-HHHXNRCGSA-N	568.615	3.927	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)c1	101392272	UUWOXPVNPCBTJI-ZGQJUUMOSA-N	520.589	3.961	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)ccc2Cl)c(C)c1	103048809	IFOQWZZEYNJKID-ZMMDUFCOSA-N	514.003	3.503	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	105498811	UWOSNJLZGAJXQA-WLJFKGHSSA-N	527.440	3.878	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCc3ccccn3)c(=O)cc1[C@@H](NC(C)=O)CC2	108447611	FZYHNOKJUJWBQL-DEOSSOPVSA-N	560.651	3.767	0	40	KHAB	biogenic
CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1	135654642	XNFZKNNHRDFVAK-FBLLAGFSSA-N	500.599	3.626	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	215947604	UOBVZPQTZPEOMB-UHFFFAOYSA-N	617.746	3.948	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)c2ccccc2OC)cc1	216365422	VGPWDHCKSJQIJH-UHFFFAOYSA-N	514.600	3.575	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222525067	NCTBDWSBWMFOAP-WZONZLPQSA-N	615.534	3.788	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222843427	DNMLIYZKXBPFTR-VWLOTQADSA-N	533.691	3.582	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223319426	CFWFCWAJFDQALL-AHRSYUTCSA-N	508.446	3.968	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223333886	DGHAVWPTQFWUJH-AREMUKBSSA-N	588.126	3.899	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223421978	XSTKCVNQHLVYHB-SANMLTNESA-N	525.646	3.676	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223795889	VKBBKJGJMVSHNX-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223982927	JPGMCMSTZBJDHZ-HNNXBMFYSA-N	549.999	3.687	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224046604	VGKRYIMWCUXCHN-HSZRJFAPSA-N	508.084	3.872	0	40	KHAB	
CCc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224106812	WYESURZFUWNSPQ-QFIPXVFZSA-N	501.693	3.985	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224348676	ATUZRLABFOCXST-JOCHJYFZSA-N	550.077	3.701	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	224390050	AWQXUEWQGUFGMU-HHHXNRCGSA-N	620.149	3.666	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224623698	VILKSTHFCYFOQY-INIZCTEOSA-N	500.448	3.701	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	224670739	HYXNSYCFMHSOQG-FQEVSTJZSA-N	521.655	3.713	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	225005379	PAWWBXOLNNWMKV-NRFANRHFSA-N	517.692	3.747	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225194409	KQGMYLJJJZMMIY-RTBURBONSA-N	552.093	3.599	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1	225216046	AKRLDPKOFDNTOH-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225727075	AGRBEDHZIQBPMV-JOCHJYFZSA-N	538.508	3.856	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCCC2)cc1	260811622	STUQAVMRSNWWBU-OAQYLSRUSA-N	532.682	3.613	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	260842003	BEPIWXPQJBPSMC-MUUNZHRXSA-N	581.735	3.943	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260856014	ISIMRDBRRIJJIP-HHHXNRCGSA-N	553.681	3.843	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	260956853	KOEYYHCBDAZHLM-MBSDFSHPSA-N	524.083	3.837	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)c(OC)c1	408646234	ILGDJTVRMQOCFL-QGZVFWFLSA-N	509.536	3.764	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC)cc3Br)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	408727898	YCIKCQZOYQMNLE-RLGZEVEKSA-N	617.518	3.985	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OCC	408770045	SAJZYBVHOHQBSY-MROJKYQFSA-N	689.581	3.919	0	40	KHAB	
CCOC(=O)COc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2	408823231	NIJCMDHGUKOSSV-IBYCJETLSA-N	629.529	3.901	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OC)c(O)c4)c(=O)n32)cc1	408844136	CDJOCAIWBXMFOR-DBXPASCUSA-N	541.629	3.987	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)cc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408975689	LMBJOJKXEFZDMC-FBHQFGEZSA-N	574.440	3.802	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(=O)c4ccc(OC)cc4)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409039823	SGPNEDSOWYPUMK-DJPQNNMESA-N	686.739	3.977	0	40	KHAB	
O=C(O[C@@H]1C(=O)N(c2cccc(I)c2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1	409294937	CKNXOIOYUGTEOK-PMACEKPBSA-N	541.297	3.616	0	40	KHAB	
COc1ccc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)cc1OCCCn1cccn1	585279046	CEQQZCCWMZAAAU-AREMUKBSSA-N	502.011	3.657	0	40	KHAB	
O=S(=O)(c1cccnc1)N1CCC(N2CCC(Oc3ncc(C(F)(F)F)cc3Cl)CC2)CC1	618256275	HBFAIADYZPETDM-UHFFFAOYSA-N	504.962	3.845	0	40	KHAB	
Cc1nccn1CCC1CCN(C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)CC1	643558036	ALHPHGKEBJRTOL-UHFFFAOYSA-N	535.733	3.824	0	40	KHAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCC[C@H]1Cc1ccccn1	643558479	NBRKBCARPKPQDB-SANMLTNESA-N	504.675	3.619	0	40	KHAB	
O=C(COc1ccc(Br)cc1Br)N(CC1=CCS(=O)(=O)C1)c1ccccc1	958695	ZCOSPSGCUYMLBD-UHFFFAOYSA-N	515.223	3.978	0	40	KHAB	
O=C(C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O)NCc1ccccc1	2968122	AHNSTTVPZQPDFM-QFIPXVFZSA-N	503.628	3.534	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)nnc1-c1ccccc1	3638785	PFXUZVVVGKTLCD-UHFFFAOYSA-N	530.035	3.940	0	40	KHAB	
C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H]1CCCc2ccccc21	6144370	YJCWPWGYSQJABA-FDDCHVKYSA-N	536.606	3.998	0	40	KHAB	
COc1cccc(N2CCN([C@@H](c3cc4cc(OC)c(OC)cc4[nH]c3=O)c3nnnn3C3CCCC3)CC2)c1	6176941	LJCZAXCRNWUWOX-MHZLTWQESA-N	545.644	3.567	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccc(NC(C)=O)cc1)n2CC	6296957	QPWYRCOYKOGKLF-UHFFFAOYSA-N	503.650	3.776	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2OC)cc1	12480032	IFXUFXMGYBLUIV-DWACAAAGSA-N	529.597	3.518	0	40	KHAB	
COc1ccccc1CNC(=O)/C(=C/c1ccc(I)o1)NC(=O)c1ccccc1	13575090	SQJCGJGSXPGMDL-AQTBWJFISA-N	502.308	3.980	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(S(=O)(=O)Nc4ccccc4C)c3)CC2)cc1	13673695	ZANSADHWCJPDES-UHFFFAOYSA-N	527.668	3.559	0	40	KHAB	
O=C(/C=C/c1cccs1)O[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1	14356606	OHZJUSORSCIBPZ-LCJITAHGSA-N	512.609	3.705	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1	19856586	UJYCPGFOSOTMDM-UHFFFAOYSA-N	510.568	3.711	0	40	KHAB	
COc1ccc(Br)cc1C(=O)NC(=S)Nc1ncc(I)cc1C	32125425	AUHGDXHRJMXDBQ-UHFFFAOYSA-N	506.163	3.893	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	59923926	PMYIYRZOVLTIMZ-UHFFFAOYSA-N	561.682	3.533	0	40	KHAB	
C[C@@H](O)[C@@H](NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C1=O)C(=O)O	70705335	ZWCZZKQDONHMCA-MLGLEMMZSA-N	573.005	3.868	0	40	KHAB	biogenic
CCOC(=O)N1CCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](C[C@H](O)[C@@]32C)[C@@]2(C)CC[C@@H](O)C[C@H]2C[C@H]4O)CC1	72325315	RXIADYFOLNILQW-HNHDQWNYSA-N	548.765	3.665	0	40	KHAB	biogenic
NC(=O)c1nsc(C(=O)N(Cc2ccccc2Cl)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N	100285042	BKEDRDYUXKOWQF-HSZRJFAPSA-N	550.040	3.883	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	100618595	IPQHJKGCGGULKY-LMSRTUJASA-N	574.611	3.774	0	40	KHAB	
CCCCn1c(CCC(=O)OCc2nnc(-c3ccccc3)o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	103061058	JOIAAPPEHINWMH-UHFFFAOYSA-N	553.641	3.583	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222477352	XPKMNRCXRLCKKX-HHHXNRCGSA-N	571.143	3.956	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222585785	QWOKZYJSNMQLOH-DENIHFKCSA-N	552.535	3.980	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	222869323	JKNZFPQFYPORPH-JOCHJYFZSA-N	524.083	3.755	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)[C@@H](C)C(=O)NC[C@H]2CCCO2)cc1	222942189	RUWPSJFXWUPNPT-KDYSTLNUSA-N	599.681	3.726	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222947203	JWMMYTFTEFFJDL-RUZDIDTESA-N	527.618	3.583	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCCOC)cc1	223092058	DRHXDMIPRTXJKP-MUUNZHRXSA-N	586.154	3.974	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223219109	VBDXNVAJOWQJLT-XMMPIXPASA-N	575.634	3.731	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	223232597	QUSWOGPLKBOTDU-NDEPHWFRSA-N	551.709	3.702	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](CC)C(=O)NC)S(=O)(=O)c1ccccc1	223465516	LQULJFKCIIVLBA-VWLOTQADSA-N	537.682	3.877	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224072088	NLVUDGXJKMDHDA-NRFANRHFSA-N	545.702	3.726	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224117220	WQWAWPPEWJKDHN-LJQANCHMSA-N	500.448	3.703	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224133287	KFPYOZBLDFZFJP-HSZRJFAPSA-N	597.519	3.923	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224335722	NPHXWBXNLICUAX-SFHVURJKSA-N	543.517	3.796	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224448061	UDERIKPKVBRYOX-QFIPXVFZSA-N	517.692	3.739	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224496935	DXONUIWOOVOWMT-GOSISDBHSA-N	528.502	3.991	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224808783	DBJFXQBCDOMAHB-IBGZPJMESA-N	553.100	3.958	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	225099023	PYHALDUEUVOGMZ-QHCPKHFHSA-N	517.692	3.965	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	225706363	MRVDHDZWQNAHNF-UHFFFAOYSA-N	521.683	3.812	0	40	KHAB	
Cc1cc(OCC2(CC(=O)N3CCOCC3)CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1Cl	257326313	WWSMSOIPTKNLNM-UHFFFAOYSA-N	521.079	3.888	0	40	KHAB	
O=C(NS(=O)(=O)c1ccc(F)cc1)c1cccc(C[C@H]2COCCN(C(=O)OCc3ccccc3)C2)c1	257338389	YXEJAGMUPSDHTM-JOCHJYFZSA-N	526.586	3.772	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)Cc1ccccc1	260725350	UWFGKXZEKOEENR-YTMVLYRLSA-N	549.693	3.514	0	40	KHAB	
CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)cc1	408682400	YCJSPOODDRMTRI-UHFFFAOYSA-N	537.729	3.623	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)ccc1Br	408683928	JEGBZCJIHUNZRV-QDGJQWLKSA-N	509.356	3.865	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)C2CCCCC2)cc1OC	409003876	LRYMDHPSMPSAII-UHFFFAOYSA-N	519.639	3.515	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@@H]1c1ccccc1OC	409100072	URILIVBVALFLBB-DILWRCETSA-N	546.512	3.936	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(C)n4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409146720	STYJVUVCMWJYRG-FAUWUSJQSA-N	576.656	3.678	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409149790	QXEZPMQRUQXMHD-ZHHPLPSFSA-N	596.503	3.695	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(I)cc2)C1	409389889	QLLZVSNMSPWWMZ-OAHLLOKOSA-N	514.385	3.648	0	40	KHAB	
CCc1nccn1CCOc1cc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)ccc1OC	585271459	HXHKZFZHYUPDGE-HHHXNRCGSA-N	516.038	3.829	0	40	KHAB	
Cc1ncc(C(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)c(C)n1	585285759	MKNSNWZSOFDLQZ-NDEPHWFRSA-N	506.578	3.571	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc(Br)cc1	941753	YFHIISDPZXWIEL-NRFANRHFSA-N	507.340	3.838	0	40	KHAB	
COc1ccc(NC(=O)CN(C(=O)Cn2nnc3ccccc32)[C@H](c2cccnc2)c2ccc3c(c2)OCO3)c(OC)c1	1418887	FLZCYVQEYYTKDX-HKBQPEDESA-N	580.601	3.829	0	40	KHAB	
C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl	3248082	IUUKCJFYQGXKLG-FQEVSTJZSA-N	554.068	3.986	0	40	KHAB	
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C	4017042	RNWLPMXLRWTEFT-IHZBLBIESA-N	739.911	3.687	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1	6014832	FYHMTGVHIOLBGC-UHFFFAOYSA-N	520.563	3.859	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3c3cccnc3)cc2)cc1	6348611	BIRTZACVOCGPHK-DEOSSOPVSA-N	528.656	3.500	0	40	KHAB	
CCN(CC)CCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1	6511228	XBWRZIDPRXXNBW-GDLZYMKVSA-N	595.720	3.857	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(OC)c2)cc1	6601575	AEAPJJZRKGCFEV-HSZRJFAPSA-N	537.642	3.678	0	40	KHAB	
COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c(OC)c1OC	8451819	XPMGPRPGRNURSR-JDCXBEBJSA-N	547.658	3.961	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@@H]2SC(Nc3ccc(C)cc3C)=C(C(=O)N[C@@H](C)COC)C2=N)c1	8670784	BXVOMTKLGQDGTR-UQBPGWFLSA-N	587.768	3.882	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)CC1	14414654	CFCJQAPMBSSZPW-UHFFFAOYSA-N	522.067	3.757	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)N=c3s/c(=C\c4ccccc4Cl)c(=O)n32)cc1OCC	16692949	GFWCCIFUYAYTBR-LJJBLSSYSA-N	513.015	3.859	0	40	KHAB	
COc1ccc([C@H](CC(=O)N2CCN(c3ccccc3OC)CC2)N(C)S(=O)(=O)c2ccccc2)cc1	19936175	DEUUJONPMFMXHP-SANMLTNESA-N	523.655	3.805	0	40	KHAB	
O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)N(Cc1ccccc1)Cc1ccccc1	22250208	CUYRLCRPYMOTIZ-UHFFFAOYSA-N	515.031	3.969	0	40	KHAB	
CCOc1ccccc1N1C(=O)C[C@@H](C(=O)Nc2cccc(OC)c2)N(NC(=O)c2ccccc2)C1=S	22843287	SQYWOEWSJNTYEU-QFIPXVFZSA-N	518.595	3.770	0	40	KHAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1	26780083	ZWTFDXNIWXCAOD-UHFFFAOYSA-N	513.641	3.939	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)c1	35375657	OFGAUJZCTPUCFP-YRIIQKNPSA-N	506.562	3.653	0	40	KHAB	
Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)c1	38139427	DIDPLGGSALSXIW-UHFFFAOYSA-N	534.682	3.521	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712380	JGESCIUGARWNKA-UOJGMACNSA-N	548.599	3.553	0	40	KHAB	biogenic
CCOC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@]23C=C[C@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5	96316361	RQZDWSUDRWEDPG-FRMUODNWSA-N	671.835	3.737	0	40	KHAB	biogenic,in-vitro
COc1cc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC	97980138	VRFWWBHTJUGSJE-FMIVXFBMSA-N	682.821	3.728	0	40	KHAB	
COc1ccccc1-n1c(CNC(=O)c2cc(OC)c(OC)c(OC)c2)nnc1SCC(=O)N1CCc2ccccc21	97985035	JWWOFWBENNRYQT-UHFFFAOYSA-N	589.674	3.913	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1	100335576	XAGZWWLVJDNXSX-AJTFRIOCSA-N	533.654	3.957	0	40	KHAB	
COc1ccccc1CNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O	100852613	ZACFFNHLDYCDML-UHFFFAOYSA-N	535.000	3.561	0	40	KHAB	
CC(C)OC(=O)c1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)sc2c1CC[C@H](C)C2	102778004	CESFXJQSSSGALH-SBUREZEXSA-N	550.699	3.923	0	40	KHAB	
COc1ccc(OCc2nnc(SCC(=O)N3CCC[C@H](C(N)=O)C3)n2-c2ccc(C)c(Cl)c2)cc1	102895628	UBKNUVSPHHRPQO-KRWDZBQOSA-N	530.050	3.633	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2C)cc1	102974634	ITMDTDFTGZVFOZ-UHFFFAOYSA-N	529.640	3.841	0	40	KHAB	
CC[C@@H](C)n1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	103141340	HFWUDNOWFVDEEX-GOSISDBHSA-N	557.698	3.870	0	40	KHAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1Cl)c1ccc(I)cc1	197512575	FZBAOFDFWPCGIQ-UHFFFAOYSA-N	513.184	3.680	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	222607345	DPDZGAQZLYECPQ-IBGZPJMESA-N	515.582	3.632	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	222918759	RWNXCQOKONPDFY-QFIPXVFZSA-N	508.084	3.789	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	223464328	SKVNWGAACXGUDZ-JOCHJYFZSA-N	547.718	3.974	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223894345	KJTAGIYECJKJSR-AWEZNQCLSA-N	550.892	3.975	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224045309	JKTYVMHJSMUQMG-HHHXNRCGSA-N	551.709	3.936	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl	224065921	LBNYFZFQTYHJPW-KRWDZBQOSA-N	512.047	3.886	0	40	KHAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl	224571002	PFRABJLSKAFYHU-UHFFFAOYSA-N	500.020	3.903	0	40	KHAB	
Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1C	224986527	SQVOXLYVLHKCMZ-QHCPKHFHSA-N	513.704	3.978	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	225457195	RZYUADRFBUZSEA-GOSISDBHSA-N	620.497	3.718	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225587891	WWYMIJUBHALBMK-SANMLTNESA-N	565.692	3.656	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225679682	OLFXTKCQBRNEBU-NRFANRHFSA-N	533.691	3.582	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C)c1ccc2c(c1)OCO2	225740436	VZBXBSADYSZVRS-MHZLTWQESA-N	579.719	3.984	0	40	KHAB	
COc1ccc(CN(C[C@H]2CCCO2)[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)C)cc1	229936213	VOKAIDANFNXIJP-QFQXNSOFSA-N	546.628	3.778	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260792832	MOZQXTQLUSDUMQ-HXUWFJFHSA-N	520.095	3.933	0	40	KHAB	
Cc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260902560	DWWHFRKUIHQMBK-OAQYLSRUSA-N	545.702	3.644	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260978340	NPSQSKZMJNZBBF-UTKZUKDTSA-N	542.073	3.976	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)CC1	408542876	AZKREKDMYXPQQL-UHFFFAOYSA-N	523.611	3.975	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(C/C=C/c4ccccc4)CC3)C2)cc1Cl	408635832	HJGRTMOYUPBSOG-LNLBBOMNSA-N	532.106	3.997	0	40	KHAB	
COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)cc2C1=O	408688828	RDMRBAHQSBPRFU-UHFFFAOYSA-N	509.740	3.531	0	40	KHAB	
Cc1cc2nc3s/c(=C\c4cc(I)c(OCC(=O)O)c(I)c4)c(=O)n3c2cc1C	408787371	YWAFGQJSYIIGDW-APSNUPSMSA-N	632.217	3.746	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(C)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409035043	IUVYLQCLXLJJKE-ZSJKCPIUSA-N	536.650	3.911	0	40	KHAB	
CCCCCC(=O)N1CC(=O)N2CC[C@@H](CC(=O)NCCN3CCCC3)[C@@H](/C=C\COc3ccccc3C1)C2	514287330	HPCMUHXOWSIQIP-HFBZLSFVSA-N	538.733	3.611	0	40	KHAB	
COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1OC	585146585	MKCAUEROTFFCJU-UHFFFAOYSA-N	511.581	3.983	0	40	KHAB	
CCc1nccn1CCCOc1cc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)ccc1OC	585271819	KHDGFCZXKDFMCH-LJAQVGFWSA-N	509.647	3.874	0	40	KHAB	
O=C1NC2(CCOc3cc(-c4ccccc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1ccc(F)c(F)c1)CC2	1548890541	RXIOBFZYZSCORX-SQHAQQRYSA-N	597.684	3.689	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	680326	MGBNKMXIRKEXOE-IJKLPWTBSA-N	517.607	3.619	0	40	KHAB	
COc1ccc2c(c1)c(CC(=O)N1CCN(c3ncccn3)CC1)c(C)n2C(=O)c1ccc(Cl)cc1	1426313	FZPYFFZNIWKAGG-UHFFFAOYSA-N	503.990	3.982	0	40	KHAB	
O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(S(=O)(=O)c3ccc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)cc3)cc1)C2=O	1620004	JVESSQOPBQIZIV-UHFFFAOYSA-N	596.529	3.517	0	40	KHAB	
Cc1ccc(-c2csc(NC(=O)COC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)n2)cc1C	2650538	GXMPLZVIHFQLAI-UHFFFAOYSA-N	529.640	3.552	0	40	KHAB	
Cc1cc(NC(=O)CSc2nnc(-c3cc(-c4ccc(F)cc4)n[nH]3)n2N)ccc1Br	9542029	WKSUFUVWZOXEKZ-UHFFFAOYSA-N	502.373	3.990	0	40	KHAB	
CCOc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	12490001	KKISJNXTYKWOOB-OZXSUGGESA-N	521.639	3.946	0	40	KHAB	
CC(C)C[C@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21	13688901	FAJWQPQVTPRPQA-RFFSZZMTSA-N	508.553	3.906	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1	14411363	OFFNRIZYVVWQOT-UHFFFAOYSA-N	515.657	3.860	0	40	KHAB	
Cc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(Cc4cccnc4)CC3)c(=O)[nH]c2cc1C	20083750	ZEHCSMMCAAFIPH-MHZLTWQESA-N	512.662	3.939	0	40	KHAB	
CCOC(=O)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)o1	27914627	XQFPFBRJBZPLST-UHFFFAOYSA-N	503.964	3.696	0	40	KHAB	
Cc1ccc(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1C	32640195	RTQYOGJZJGRJJU-RTBURBONSA-N	508.463	3.779	0	40	KHAB	
CCOc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)ccc1O	38145746	MXEHRRSHHCACLF-KPURRNSFSA-N	543.624	3.914	0	40	KHAB	
COc1ccccc1CN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	70692319	JJKATDSZJFBADD-SOFFMGJWSA-N	541.007	3.993	0	40	KHAB	biogenic
Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	70699837	YQUDPPSPVKGPJG-WZUKXRJWSA-N	548.599	3.724	0	40	KHAB	biogenic
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)O	70700103	BKEPAPAGBZTIPU-ZDOURAFDSA-N	559.700	3.903	0	40	KHAB	biogenic
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	97946114	CAOODUHAMWSFCN-QKSFETHESA-N	623.481	4.000	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(O)n2)cc1	97999335	QNBNIWGXZPPYKT-UHFFFAOYSA-N	552.428	3.685	0	40	KHAB	
CCOC(=O)[C@@H](C)Oc1c(Br)cc([C@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)cc1OC	98046108	ADQFIGPERIBNRK-QVKFZJNVSA-N	546.418	3.732	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@@H]1c1cccs1	100212300	XKVKTIYQAKMDRE-XOYGFPHKSA-N	534.615	3.906	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)o1	100324681	YXGCIMNXCMTYGV-NRFANRHFSA-N	525.537	3.708	0	40	KHAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3N)cc2)nc(C)n1	100976971	GCOPEODYEKDJOD-UHFFFAOYSA-N	566.713	3.895	0	40	KHAB	
CCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)Nc2cc(S(=O)(=O)N3CCOCC3)ccc21	103005456	MZJCRYIEZOSKDX-OAQYLSRUSA-N	554.591	3.682	0	40	KHAB	
CCc1ccc2c(c1)[C@]1(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@@H]31)C(=O)N2	103517247	XAGUWEUGOILZHF-XVUPITKPSA-N	547.615	3.856	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c1	108449884	SANSUADMWSXEKR-QFIPXVFZSA-N	577.634	3.931	0	40	KHAB	biogenic
O=C(N/C(=C\c1ccc(I)o1)C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1	113560479	PRMMWMJXLNRKDD-XLNRJJMWSA-N	541.389	4.000	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c2ccccc2)cc1	215920630	FAQCIOZJFLTSHN-UHFFFAOYSA-N	581.676	3.819	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	222940774	ZAMIGIDZELPHIC-NRFANRHFSA-N	511.619	3.883	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223061395	LNZIRYHJKQNOOL-LJQANCHMSA-N	538.508	3.857	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223464852	UWOKHBLENPOTDV-HXUWFJFHSA-N	521.655	3.714	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	223487179	HASCQHNTNCHIEV-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223609886	LNSGTDXOHBWIOG-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223702295	MSRGVFVPQRDSTJ-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223792691	CPLXMBDSIZUHGT-OAQYLSRUSA-N	601.697	3.990	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	223881115	HSFMHJNWCKKXHA-GOSISDBHSA-N	512.047	3.969	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223894429	ZGCNXRYYZIDNFX-MRXNPFEDSA-N	530.474	3.630	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224642997	YBMHECAITWNAKP-HSZRJFAPSA-N	508.084	3.994	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224755991	GCDSEUFDPIASKR-QFIPXVFZSA-N	603.498	3.776	0	40	KHAB	
O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224776762	QTFKJWMYTUAXAH-SANMLTNESA-N	545.661	3.530	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225189709	TXUSQVJUWDNEBZ-LJQANCHMSA-N	509.619	3.845	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225541714	VMKUCAZJEUWTFL-INIZCTEOSA-N	544.899	3.810	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225566684	QCWPBNQZNYXGGG-NFBKMPQASA-N	533.691	3.500	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccccc1	226075902	YFHOBMJHKNYSIQ-UHFFFAOYSA-N	606.166	3.683	0	40	KHAB	
CCOc1cc([C@H](NC(=O)[C@H](c2ccccc2OCC)n2nnc3ccccc32)C(=O)NC[C@H]2CCCO2)ccc1O	245230040	KPPFMVIABKQMAE-AUDJAPFVSA-N	573.650	3.676	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	260935216	IBTCTNBDEFTNPZ-RTWAWAEBSA-N	525.671	3.801	0	40	KHAB	
CC(=O)Nc1cccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)c1	408581755	AHFQXBJGLHSQJL-QFIPXVFZSA-N	516.417	3.936	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1ccccc1Br	408627520	NLHMRLRMXKLXGZ-UHFFFAOYSA-N	508.438	3.870	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1	408630420	UGUNZBZCPOUCRV-UHFFFAOYSA-N	534.000	3.701	0	40	KHAB	
COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc(N6CCOCC6)o5)c(=O)n42)c2ccccc2CC3)cc1OC	408769828	PJSFITNLIVHKDZ-GBIJUZDQSA-N	555.656	3.766	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408831047	UVVZGXQJWDJXCK-YJXRAILPSA-N	565.406	3.708	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)cc(I)c4O)c(=O)n32)cc1OCC	408932757	DVVBRBXKQLZIDA-UYNZCYITSA-N	640.883	3.779	0	40	KHAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)c(OCC)c1	408949167	SBVBGGDMKCUNIN-MLGNGQMDSA-N	552.649	3.613	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)O)c(Br)c4)c(=O)n32)cc1	409022266	LSLSOLMWCLBLQA-QDNAUZDWSA-N	615.502	3.811	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409040941	ZCSXHGGMLYMRLS-XGLZOBASSA-N	610.685	3.537	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1	409129302	GEVQIZULOUHGBR-RQZCQDPDSA-N	600.362	3.967	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)cc2)cc1	409349488	PRRBSKDZRVGJSK-UHFFFAOYSA-N	580.084	3.813	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(F)c(Cl)c1	409409587	IKODRBLUHQJZNC-UHFFFAOYSA-N	529.974	3.824	0	40	KHAB	
Cc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2ccccn2)c2ccc(S(=O)(=O)N(C)C)cc2)o1	1376600	YUDAGMCSELCJER-AREMUKBSSA-N	532.622	3.938	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	1382358	CUIRBRVMPDBHIW-AREMUKBSSA-N	513.577	3.769	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cccc(Cl)c4)CC3)cc2c1	6135231	HFLGUSYMWRDCLK-OZXSUGGESA-N	534.064	3.821	0	40	KHAB	
CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)C1	6144291	PURZOUACTQQBQK-NFQMXDRXSA-N	528.627	3.843	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1	12481076	YTPHTQKRTQIFIU-JIPXPUAJSA-N	517.561	3.649	0	40	KHAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2ccc(Cl)cc2)CC1	12523038	XZQSALDDMBADKH-UHFFFAOYSA-N	521.083	3.674	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)Nc3ccc(C)cc3Cl)CC2)cc1	13751863	SUXMCGNMZHBQAG-QHCPKHFHSA-N	504.052	3.987	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2ccccc2F)CC1	20080121	LNIQVXDILNEMMC-XMMPIXPASA-N	505.598	3.719	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)N1CCCCC1	26116101	RXQZEBYZVBKNLO-UHFFFAOYSA-N	500.646	3.633	0	40	KHAB	
CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(CC)cc2C(=O)N(CC(C)C)CC(C)C)CC1	67336960	AFXBGRWWXRSZPR-UHFFFAOYSA-N	519.712	3.567	0	40	KHAB	
CCOC(=O)CN1C(=O)[C@]2(N[C@@H](CC(C)C)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]32)c2ccccc21	100158866	JMXMFWMSRKNQRT-ALYHYRSRSA-N	525.605	3.769	0	40	KHAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100922208	GEHJVOMEKRTKNA-DLDGMHRYSA-N	528.652	3.563	0	40	KHAB	
O=S(=O)(c1ccc(Br)cc1)N(c1cccc(-n2cnnn2)c1)S(=O)(=O)c1ccc(Br)cc1	101081340	MXIBQFGASBUNEM-UHFFFAOYSA-N	599.286	3.772	0	40	KHAB	
COc1ccc(C=O)cc1Cn1c(=O)n(CCCCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21	101318981	SUAZPMXGBMMGGV-UHFFFAOYSA-N	563.632	3.700	0	40	KHAB	
COCc1nn2c(nnc3c(=O)n(NC(=O)COc4cccc5cccnc45)ccc32)c1-c1ccc(Cl)cc1	102353148	OSCRUQHBLALJFP-UHFFFAOYSA-N	541.955	3.603	0	40	KHAB	
O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1	102967500	POISWRQULLQDHY-KILAXVPQSA-N	517.436	3.922	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	108203032	HGOPNHCBMXFPSF-PNZYDNNZSA-N	506.624	3.903	0	40	KHAB	
CCOC(=O)C1=C(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)NC(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)=C(C(=O)OCC)C1c1ccccc1	150411769	REVLNVASBNRPMS-ZHTHUIBPSA-N	705.856	3.570	0	40	KHAB	
C[C@H]1CN(C(=S)S[C@@H]2CC(=O)N(c3ccc(Br)cc3Br)C2=O)C[C@@H](C)O1	215686074	YIWMFZZHSQXAGI-ISTVAULSSA-N	522.284	3.971	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	216267101	CNISSAUWXYOJDU-UHFFFAOYSA-N	593.525	3.825	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1	222586543	NRFBJJLFLPBGHA-LXFBAYGMSA-N	563.676	3.597	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)NCCSc1nc(-c2ccccc2)n[nH]1	222779492	BISNMUCQQHKUSO-UHFFFAOYSA-N	549.678	3.819	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1	222835366	LAAPAYWLFZNQLY-HSZRJFAPSA-N	537.682	3.979	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	222846040	BJEQRQBPQSCCTL-QFIPXVFZSA-N	583.707	3.688	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	223076666	SXWBZQWGLMCFQP-IBGZPJMESA-N	538.508	3.857	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223162946	VLHAIGJXLLOXTN-ZWKOTPCHSA-N	554.507	3.556	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223639579	TXLLBBHOXGBKQE-DEOSSOPVSA-N	545.702	3.994	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	223665008	AWXZNLIRFOJWQP-DEOSSOPVSA-N	517.692	3.964	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224157542	SJFAIQQMMPGVSG-IBGZPJMESA-N	585.508	3.555	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	224548614	XDIKPFUQMSCPSI-HSZRJFAPSA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224576811	SZEWQKXMWGSPEE-HXUWFJFHSA-N	530.474	3.712	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224727920	XJGNPCRQOBDYDF-HSZRJFAPSA-N	566.120	3.847	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	224767216	NMQPVKLAIZOPKQ-DEOSSOPVSA-N	505.656	3.952	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	224829990	PUXILTCILGKXBP-MHZLTWQESA-N	581.735	3.943	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1	224944465	FZLISIJPJOERKU-UHFFFAOYSA-N	563.474	3.883	0	40	KHAB	
CCCSc1nnc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)s1	225184741	RKKANLFTJDTHGX-UHFFFAOYSA-N	506.631	3.645	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225514172	PMQYBXZCTZUKOC-SANMLTNESA-N	525.646	3.758	0	40	KHAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C(=O)NCc2ccc(Cl)cc2)c2ccccc2)cc1	260714706	FAGCKNHCWHXEOZ-SANMLTNESA-N	544.073	3.626	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260936451	YRPMTJSQGRBMIC-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	261031532	XFVKHZVLUKUQAE-OALUTQOASA-N	538.508	3.856	0	40	KHAB	
C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	263583561	KBKXVOJBOOKRQW-LCLUBYKUSA-N	764.994	3.910	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3ccc(C)cc3C)n(NC(=O)C(=O)Nc3ccc4c(c3)OCO4)c12	408603310	GHBKDAVECYNZLW-UHFFFAOYSA-N	500.511	3.957	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCCO5)c(=O)n32)c1	408770209	URPPMPRFFBKUEU-ZGOFBEGVSA-N	539.613	3.654	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC	408941094	JSFXXOLAZJNTIU-ORVZPOCUSA-N	689.581	3.919	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccccc1OC	409097422	GQJQDESQVUDNMD-JNCGISBCSA-N	534.682	3.696	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1	409139569	OFSZIXYBSOPNPU-RQZCQDPDSA-N	535.372	3.905	0	40	KHAB	
CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)OC)cc3)C2=O)ccc1Cl	409175096	PUHYUFWQTSIHCK-GRSHGNNSSA-N	532.958	3.744	0	40	KHAB	
CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2N2CCOCC2)C1=O	409204530	IECRRSTYSFAPJD-HYARGMPZSA-N	604.479	3.903	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)C2(CC=CC[C@@H]3COCC[C@@H]3NC1=O)CCN(C(=O)CCc1ccc(F)cc1)CC2	1615124995	YXCSFENKUQGQHB-AFESJLNVSA-N	527.681	3.769	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)Cc2nnnn2CCc2ccccc2)cc1	1373711	UFDBIICEUGYTEJ-UHFFFAOYSA-N	540.624	3.986	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1	1811733	DPORHRQEWRMFEX-IGSWSUAKSA-N	532.549	3.896	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CCCC2	1917123	SWSIWFWTBFAKCA-OAQYLSRUSA-N	512.584	3.606	0	40	KHAB	
COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4cccc(OC)c4)CC(=O)N32)cc1	2125208	KVBGDUJHHDOEQI-LSYYVWMOSA-N	509.562	3.848	0	40	KHAB	biogenic
CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(C)C)C(N)=O	6190428	HNBSJEKZWLTHIK-PFBJBMPXSA-N	582.742	3.858	0	40	KHAB	
CC(=O)OC[C@H]1O[C@@H](SC2=N/C(=C\c3ccc(Cl)cc3)C(=O)N2c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8417225	DQQRUSSBHIGRAL-MVKKBPJBSA-N	645.086	3.900	0	40	KHAB	
O=c1c(C(c2c(O)nc3n(c2=O)CCCS3)c2cccc3ccccc23)c(O)nc2n1CCCS2	9334921	ITJZWUZDFYQZAX-UHFFFAOYSA-N	506.609	3.536	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1	9846969	XKCZKWBSCBJSPD-UHFFFAOYSA-N	514.047	3.888	0	40	KHAB	
Cc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1	12483676	NXJDSJQFGYRROZ-AREMUKBSSA-N	515.522	3.730	0	40	KHAB	
COc1ccccc1CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	12602955	XDETZUSSOBSICD-JOCHJYFZSA-N	517.445	3.706	0	40	KHAB	
CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1	12895267	HLMDXVXISRHHOA-UHFFFAOYSA-N	500.665	3.575	0	40	KHAB	
COc1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)ccc1OCC(N)=O	13112487	VTCWJBPXSHBVKD-UHFFFAOYSA-N	503.964	3.574	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1	13131434	RMUUGPCOHVMVSZ-UHFFFAOYSA-N	515.613	3.533	0	40	KHAB	
C[C@@H](c1nnc(SCC(=O)Nc2cccc(Br)c2)n1C)N1C(=O)COc2ccccc21	15019053	JMIMUXYZOCVPBW-ZDUSSCGKSA-N	502.394	3.795	0	40	KHAB	
O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCN(c2cccc(Cl)c2)CC1	22247068	GBWWHLKTGQUPMF-DEOSSOPVSA-N	502.011	3.718	0	40	KHAB	
CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)CC2)c1	34797419	UVAHQLBZTKQNRX-NTUVXCKYSA-N	507.649	3.837	0	40	KHAB	
COc1ccc(/C=c2/sc3n(c2=O)[C@@H]2c4ccccc4O[C@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2C)cc1	35023305	BRGUNRFYOARZJX-DKWQRRFYSA-N	511.603	3.642	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c2ccc(Cl)cc2)cc1	60028649	VJMGZQSCJINOBW-UHFFFAOYSA-N	594.111	3.976	0	40	KHAB	
C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c1C	77257372	ZIBGPNICZWZARG-TWWKIJBXSA-N	561.716	3.958	0	40	KHAB	biogenic,in-vitro
COc1ccc(-c2cc(NC(=O)c3cc(-c4ccc(OC)cc4)on3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1	80345567	FXQVIJCFLPRYBJ-GOSISDBHSA-N	508.556	3.834	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1	100074886	CMQCYPWLAYCXQM-UBXANZILSA-N	590.439	3.507	0	40	KHAB	
COc1ccc(CCN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2cccs2)cc1OC	100337542	FBKMIQYTBBJBBR-PIKZIKFNSA-N	563.680	3.618	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)NC(=O)N[C@@H]1c1ccc(C)o1	102818422	GKOHXOXGOHBPRF-HXUWFJFHSA-N	533.463	3.524	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCN(CCc4ccncc4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108451137	WNEJFIBMSCCHBS-LJAQVGFWSA-N	643.785	3.837	0	40	KHAB	biogenic
COc1ccc(CCN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1OC	150372317	GRBSJHFFFZQMLR-IEWVHIKDSA-N	662.719	3.621	0	40	KHAB	
COc1ccccc1N(CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1	150446661	WPFYYOFECXUUEX-UHFFFAOYSA-N	787.939	3.664	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	163687613	AHCKNPXQWVXBPZ-AFHVAHMMSA-N	652.894	3.990	0	40	KHAB	
O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	198274267	RSTMDFAOZBLMOM-UHFFFAOYSA-N	657.008	3.631	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	222576847	PWRINVLDPSDROA-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)CC1	222583674	NDXVFLZPVQCBGJ-UHFFFAOYSA-N	534.078	3.943	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1	223017325	KJMZYGVJJVNREI-LJAQVGFWSA-N	598.741	3.859	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223175697	PRWOWKFPYFBMRH-GOSISDBHSA-N	520.866	3.966	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	223202611	UCGUGOQZZWJQRC-DEOSSOPVSA-N	515.582	3.714	0	40	KHAB	
COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)o1	223209814	TWHBPZZPXRIYDS-RPBOFIJWSA-N	506.628	3.823	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223422299	IGXDZLQDNCOYQL-OAQYLSRUSA-N	521.655	3.631	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223581061	VZHYCNMSVIVPJV-QFIPXVFZSA-N	524.083	3.838	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223961736	PXHNMALCOJROMS-GOSISDBHSA-N	582.517	3.668	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223988827	MCLKPZAHYQSNQO-FQEVSTJZSA-N	587.670	3.600	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224296978	WOBBUTAQCZEQKK-QFIPXVFZSA-N	512.047	3.969	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224394654	LJTLRUGENSUFPK-VWLOTQADSA-N	546.709	3.922	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	224539221	USBHIPDGFNFPJX-MHZLTWQESA-N	571.671	3.982	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224891337	IPHCVAMDPQMDDT-QFIPXVFZSA-N	568.534	3.803	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225593276	YXPYSTMYJWYNJX-MUUNZHRXSA-N	551.709	3.936	0	40	KHAB	
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)Cn2ccc(=O)c3cc(Br)ccc32)c2ccccc2O1	225919278	VNEFPOUGGZHMND-SANMLTNESA-N	546.421	3.917	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260909265	FRKWAGYXGJDONO-AVRDEDQJSA-N	552.093	3.599	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260924040	UXEHINLHAKBAND-LJQANCHMSA-N	538.508	3.713	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O	408548201	DVZONTKLDHTPSB-LZYBPNLTSA-N	509.740	3.756	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1	408606613	LCIDCMWLVZURHH-UHFFFAOYSA-N	540.594	3.719	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(OC)c4OCC)c(=O)n32)cc1	409032544	CLRATFIOAKSCDV-ZMIGGIFCSA-N	536.650	3.993	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)Cc2ccc(Br)cc2)cc1	409066199	HLSFUNPQBALCSX-UHFFFAOYSA-N	516.417	3.686	0	40	KHAB	
COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(Sc5ncccn5)o4)c(=O)n32)c1	409105733	JGHQDFGNGABIIK-WNOSOOIWSA-N	578.672	3.738	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1	409214790	YVCHJAZABYMOHG-CIAFOILYSA-N	536.491	3.522	0	40	KHAB	
CCCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O	409229720	UDLWXJKQICJJNW-GZTJUZNOSA-N	506.296	3.871	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1	409253227	AYKMEVUYJMFTPE-UHFFFAOYSA-N	545.683	3.868	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc(OC)c1	409348764	PJAIBCNDLNYRCR-RQZCQDPDSA-N	524.336	3.983	0	40	KHAB	
COc1cccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c1OCC(=O)Nc1ccccc1	409374888	AZNOGQYDNMMYSP-QNGOZBTKSA-N	509.584	3.762	0	40	KHAB	
CCc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)[C@@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)C(=O)O	409384516	CKOZAIUOIRAPQK-WUFINQPMSA-N	637.594	3.591	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(Cl)cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O	409398350	DBALKTGBELUSBO-CHHVJCJISA-N	541.738	3.517	0	40	KHAB	
CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cn3nc(C)nc3C)Cc3ccccc31)N2Cc1nccs1	643578015	LDLSESILVRMPQW-RPWUZVMVSA-N	521.691	3.560	0	40	KHAB	
CCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3Cc2cc(C=O)ccc2OC)C1	2687434	UQPVFOPISYGNAG-UHFFFAOYSA-N	519.579	3.598	0	40	KHAB	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(CC)C3)cc1	3007002	ZHMSATBOWWHZFH-UHFFFAOYSA-N	507.678	3.976	0	40	KHAB	
CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1	6077035	JHMXIVDBXLGSMO-QFIPXVFZSA-N	506.632	3.790	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2Cc2ccco2)cc1	6088756	GTETXBBWCBKMCG-UHFFFAOYSA-N	513.601	3.697	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	6487562	DCEUHQIWSYAUCM-YMFQVDJJSA-N	543.439	3.578	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1	7058931	NALYXERDXXNHBP-QFIPXVFZSA-N	525.606	3.809	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	8438057	NJQLGONSMNQTMM-OINADKTASA-N	557.024	3.586	0	40	KHAB	
CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN(CCCn3ccnc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21	8918549	NPFCNMQOMXJFNL-CHJDUVSTSA-N	527.625	3.894	0	40	KHAB	biogenic
CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(Br)cc2)c2ccccc21	9519571	HLUGVTYQRATJSD-UHFFFAOYSA-N	506.422	3.685	0	40	KHAB	
CC(C)(C)c1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1	9591557	IQKZMEMNBQKDCD-KRWDZBQOSA-N	501.377	3.666	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1F	12483073	JBMDFQMPKCIZAV-WINIVTDRSA-N	517.561	3.649	0	40	KHAB	
Cc1ccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)c(C)c1	12709724	JYSDLPOYPFWLPB-WHGDAVGDSA-N	501.624	3.610	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	16399291	GOAWMGVZLUSMIU-UHFFFAOYSA-N	511.566	3.608	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c1	19855828	GFQSIPOBGFELNV-UHFFFAOYSA-N	510.568	3.711	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(Cl)cc2)cc1	19856163	LLIDTFBFOWPKEF-UHFFFAOYSA-N	502.976	3.979	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2)c2ccc(F)cc2)cc1	19932436	NZAQYJFZZAKGKS-UHFFFAOYSA-N	508.575	3.922	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C	22247245	HKRAYAHEGGFCGH-RUZDIDTESA-N	528.074	3.895	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	22847080	JAWMWMZGRQFGEN-XXMKCSCWSA-N	522.623	3.603	0	40	KHAB	
COc1ccc([C@@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	59834866	MRJNTSPYLJDNKW-HXUWFJFHSA-N	542.654	3.832	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1	60028849	ZPNXZUQVDPPSOM-UHFFFAOYSA-N	545.683	3.909	0	40	KHAB	
CCn1cc(C(=O)NCc2cccc(Cl)c2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338548	DNNNHNQEAPWTJE-UHFFFAOYSA-N	516.067	3.614	0	40	KHAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl	97953864	ZKCLJZYZMRCQSK-MRXNPFEDSA-N	541.638	3.518	0	40	KHAB	
CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)Oc2ccccc21	100095955	QRTDGSSTXNEZFR-XMMPIXPASA-N	529.640	3.660	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1	101592609	COQOVWCOLFFINH-DNHJLFCISA-N	554.990	3.914	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1	103048407	DTFFTTRKMYOYJC-UHFFFAOYSA-N	548.731	3.744	0	40	KHAB	
O=C(CSC(=S)OCCOC(=S)SCC(=O)NC(=O)Nc1ccccc1)NC(=O)Nc1ccccc1	104831791	XREUEDMEZMRELO-UHFFFAOYSA-N	566.708	3.752	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1OCC(=O)N1CCOCC1	106734016	CFTCTCOFBGQKQB-NHDPSOOVSA-N	520.966	3.962	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1	216008758	SLUMJQJRAMNBTO-UHFFFAOYSA-N	590.551	3.967	0	40	KHAB	
Cc1ccccc1N(CCCC(=O)NCc1nc(-c2cccc(Br)c2)no1)S(C)(=O)=O	222791461	JRCKJACHAZJUTR-UHFFFAOYSA-N	507.410	3.670	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222880072	RIIUIWCTRRTVHJ-MUUNZHRXSA-N	567.708	3.636	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222892671	VGPHGZPVJLPGQK-QHCPKHFHSA-N	533.691	3.582	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222915940	KKBWSESUWXQVCX-JOCHJYFZSA-N	538.508	3.590	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223071008	YYXKLOHFYQFIRI-KRWDZBQOSA-N	554.507	3.556	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223935130	XQNIGJZREAZPOF-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	224379162	HEMPGDAFFRDWBL-HSZRJFAPSA-N	503.640	3.766	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1	224755209	SXKGIKHPLCRQBD-IBGZPJMESA-N	550.519	3.854	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225006211	ZZFLMTZJOFJKTR-NHCUHLMSSA-N	503.665	3.573	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225158490	VDPGHYDBRXALJX-IBGZPJMESA-N	552.093	3.601	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225199917	LFNITQNQHOQYLI-HSZRJFAPSA-N	521.630	3.987	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225595718	METOZKGRVBUEJK-WZONZLPQSA-N	524.083	3.837	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225659845	UTGKZYXXBTYLGI-QFIPXVFZSA-N	517.692	3.800	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(OC(C)=O)cc1)N1C=Cc3ccccc3[C@@H]21	229604328	IWTMICZIXKDPOQ-XUJYPJAKSA-N	536.540	3.797	0	40	KHAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	260734305	HPTDTCDGKATQBW-SSEXGKCCSA-N	585.682	3.997	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1	260765086	FCHITOKYSPPAPL-OAQYLSRUSA-N	515.676	3.572	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260811616	STQPNJVLXABUDQ-JOCHJYFZSA-N	529.703	3.944	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260860620	OOSKWVRUUHNIST-OAQYLSRUSA-N	523.655	3.616	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260868405	DIRABACBLHNFCQ-JOCHJYFZSA-N	517.692	3.739	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1Br)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C	260881841	CAVHIPQYKGWHNS-GOSISDBHSA-N	538.508	3.856	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)Oc3ccc(Cl)cc32)cc1	260890662	QEXYPIIARGTGRR-MUUNZHRXSA-N	650.175	3.675	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	260938741	CPBLRJSYDUXOHA-LJQANCHMSA-N	608.555	3.853	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	260980909	OAZZTQGDSDLDSI-YADHBBJMSA-N	517.692	3.882	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	260984986	OUSKNAWLAWUWSX-ROUUACIJSA-N	554.507	3.556	0	40	KHAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3)c2)cc(C(=O)OC)c1	408585954	LRPMGRSHTHNXFX-UHFFFAOYSA-N	532.958	3.975	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc2c(c1)OCO2	408705640	KHOROSGBMPEPDZ-UHFFFAOYSA-N	552.030	3.664	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC)c(OC)c3)c(=O)n2[C@H]1c1cccs1	408767728	GQLCJWRUWJTOMK-SQWSFHKJSA-N	519.044	3.921	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409022744	ROBZWEZESRURKA-RLGZEVEKSA-N	520.607	3.562	0	40	KHAB	
COc1ccc(Cl)cc1NC(=O)CSc1nnc(CNC(=O)COc2c(C)cccc2C)n1C	409059472	RMQAOKXMQNZFBE-UHFFFAOYSA-N	504.012	3.520	0	40	KHAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409063125	HKPICSAMJFJNAQ-UHFFFAOYSA-N	542.057	3.604	0	40	KHAB	
COc1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CCC(C)C)cc1OCC(N)=O	524729777	JECPOOHKEKZQAY-AREMUKBSSA-N	516.598	3.760	0	40	KHAB	biogenic
Cc1c(C(=O)N2CCN(C(C)C)CCCN(S(C)(=O)=O)c3cc(Cl)ccc3C2)nnn1-c1ccc(F)cc1	643555716	DHSUNSJTKLCTRB-UHFFFAOYSA-N	563.099	3.891	0	40	KHAB	
Cc1cc(CCC(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)nc([C@H]2CCCN(S(C)(=O)=O)C2)n1	643560469	SYILWTMAJNPURM-MHZLTWQESA-N	625.836	3.777	0	40	KHAB	
CC(C)C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CC(=O)N[C@H](Cc2ccccc2)C(=O)N1	643570575	FGWDIHZTXKOCBS-UVQPCEMDSA-N	672.798	3.830	0	40	KHAB	
O=C1N[C@@H]2CCN(C(=O)c3ccc4c(c3)CCC4)C[C@@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	1615124328	SXZAMHQVKRGYOY-FRXPANAUSA-N	555.719	3.997	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2CCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N(C)CCCCCCOc3ccccc3C(=O)N2)cc1	1615159584	NXKPHUNZGKTOFH-CONSDPRKSA-N	644.769	3.735	0	40	KHAB	
O=C(CCCCn1c(=O)c2ccccc2n(Cc2ccccc2F)c1=O)NCc1ccc2c(c1)OCO2	8593391	OIXIGULYYCVAJP-UHFFFAOYSA-N	503.530	3.566	0	40	KHAB	
O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1ccc(C(F)(F)F)cc1	9578346	JFFUIRIDPDJRTM-UHFFFAOYSA-N	500.506	3.846	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1N	12473770	KRFXXIALCBOEHD-QHCPKHFHSA-N	517.586	3.663	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1cccs1	12482811	RKNXMZDKSMGTDE-IBVKSMDESA-N	519.627	3.567	0	40	KHAB	
O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccccc1NS(=O)(=O)c1cccs1	12561728	LRWZEJRQCWFFON-UHFFFAOYSA-N	517.610	3.873	0	40	KHAB	
CCOC(=O)/C(C(C)=O)=c1/s/c(=C/C=C2\Sc3ccc(-c4ccccc4)cc3N2C)c(=O)n1CC	13370485	KPGDOHLOLJVOSU-OZHZIKJUSA-N	506.649	3.764	0	40	KHAB	
CC(C)[C@@H](c1nnnn1C[C@@H]1CCCO1)N(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	13500517	AJQHLEMOKARVOC-HOFKKMOUSA-N	530.629	3.864	0	40	KHAB	
CCn1cc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cnn(Cc4cn(C)nc4C)c3)n2)c(C)n1	22843990	VUEQNHOZTRKPFV-UHFFFAOYSA-N	519.557	3.705	0	40	KHAB	
CC1=NN(c2ccccc2)C(=O)[C@]12Cc1cc(Br)ccc1N1CCN(c3ncccn3)C[C@@H]12	25184564	XZHKFTRNROCOPK-RCZVLFRGSA-N	503.404	3.900	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)COc2ccc(F)cc2)cc1	27061935	UIJQUQJFHADFNK-QHCPKHFHSA-N	505.502	3.764	0	40	KHAB	
O=CN1[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)N(C=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	33355253	BTHRYXNUMUJABY-GCXHJFECSA-N	622.586	3.649	0	40	KHAB	
COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)N[C@H](C)CCc2ccccc2)cc1OC	35048222	HCTIJBNEXWFTSN-CJFMBICVSA-N	508.640	3.957	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C)c(Cl)c3)S(C)(=O)=O)cc2)cc1	59882361	KRDZVNRIQQLOCM-UHFFFAOYSA-N	538.047	3.863	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)cc1	59884015	ARJRIGMJBOXQTJ-UHFFFAOYSA-N	531.656	3.908	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)ccc1OC(C)=O	97946254	ZFXGZJOLDMCEOE-BUDNTJSZSA-N	622.696	3.692	0	40	KHAB	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Br)cc1)[C@@H](C(=O)n1nnc3ccccc31)N1c3ccccc3C=C[C@@H]21	101075983	GTHPUBGMNHZGTL-KIHHCIJBSA-N	540.377	3.924	0	40	KHAB	
COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c2)cc1	102710143	VGFCVQIKNKJQKH-ZBLYBZFDSA-N	513.660	3.995	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc2nnn(OCC(=O)N3N=C(c4ccc5ccccc5c4)C[C@@H]3c3ccccc3)c2c1	103052223	PMPJWNLHJJAIDQ-HHHXNRCGSA-N	554.632	3.641	0	40	KHAB	
CCN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2)[C@@H]1CCS(=O)(=O)C1	103083274	OIBJESGURUBHOT-HGLWPWQMSA-N	510.637	3.976	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1ccc(Cl)cc1	103903730	PINCOOKLCVGPKX-OXIKZWMZSA-N	585.085	3.779	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)S(=O)(=O)c2ccccc2)cc1Cl	215997291	FBRPGYLBLWZWQA-UHFFFAOYSA-N	594.111	3.976	0	40	KHAB	
C[C@@H](C(=O)NCc1ccncc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222722508	NZFFLAXYNVIJHC-QHCPKHFHSA-N	534.682	3.532	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1	222788420	YTEAOVQXSWVUIE-HSZRJFAPSA-N	537.682	3.979	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222855683	IUYOQSWOLIEQQW-KRWDZBQOSA-N	520.051	3.597	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	222918775	RNUVFABWLHFORG-GOSISDBHSA-N	508.084	3.957	0	40	KHAB	
CNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223324742	FGGSIJIFOYCEBY-MHZLTWQESA-N	505.640	3.576	0	40	KHAB	
CCN(Cc1nc(-c2cccs2)no1)C(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC	223355235	TWGSLGRSVKUTJH-UHFFFAOYSA-N	518.661	3.963	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2cc(Cl)ccc2OC)cc1OC	223722405	BVWLPDLUONVRAA-UHFFFAOYSA-N	553.008	3.895	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224049652	DMVRDRIPAWFBQX-MUUNZHRXSA-N	550.725	3.774	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224107571	CAIRESRBOSNANF-QFIPXVFZSA-N	529.703	3.760	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224187781	OJHNVWOXIOPGFZ-VWLOTQADSA-N	547.677	3.776	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224220809	IITIXFUAHKKBSR-XMMPIXPASA-N	503.640	3.766	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224267398	KDPCXGDHVYEINS-DEOSSOPVSA-N	554.068	3.651	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	225473671	USGZRANNPOADLG-LJQANCHMSA-N	574.497	3.816	0	40	KHAB	
CN(Cc1nc(-c2cccc(Cl)c2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1	225821658	HWBUPOOYAIOYLP-UHFFFAOYSA-N	525.399	3.968	0	40	KHAB	
CN(CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc2ccccc2c1	226043341	XWVBIAMHGHJDQJ-MHZLTWQESA-N	529.618	3.571	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260825544	ZLBVBPGTQXIWFF-HXUWFJFHSA-N	533.691	3.582	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1	408638967	DPACJGNPXSHSKB-OSOLHDCESA-N	547.405	3.965	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)c(C)c2)cc1	408675306	VHNBOJUTFDXVNZ-UHFFFAOYSA-N	509.628	3.922	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc2)c1	408678892	JIQAILYOBIIHLW-UHFFFAOYSA-N	565.695	3.606	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cc(Cl)ccc1Cl	408682437	GIXZLSXASMFHNI-XDCJFQGASA-N	513.377	3.894	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c2=O)=N1	408833234	SFPLQUBXJXJNKA-GLSAMTQTSA-N	692.528	3.664	0	40	KHAB	
CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	409364014	VGUZILAOHNOCGU-UHFFFAOYSA-N	533.485	3.976	0	40	KHAB	
CCOc1cc([C@H]2CC(=O)N=C3N=CNN32)cc(I)c1OCc1ccccc1F	409370370	PSOUNEIPDZFIMB-MRXNPFEDSA-N	508.291	3.584	0	40	KHAB	
CCOc1cc([C@@H]2CC(=O)N=C3N=CNN32)cc(I)c1OCc1ccc(F)cc1	409388198	SSTBEXNCPHNBBM-INIZCTEOSA-N	508.291	3.584	0	40	KHAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccccc5)ccc41)CC[C@@H]3O)N(C1Cc3ccccc3C1)C2	514287598	PJXRIRMADKOTKM-DEZLLGJGSA-N	581.713	3.501	0	40	KHAB	
Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(N([C@@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2cc(Cl)ccc2C)cc1	575426018	KSIUYFNLDBZVCH-YADHBBJMSA-N	619.570	3.764	0	40	KHAB	
CCCn1cc(C(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)cn1	585282802	ATICLYPMKVWAPG-MUUNZHRXSA-N	508.594	3.771	0	40	KHAB	
O=C1NC[C@@H](Cc2ccccc2)NC(=O)C2(CC=CCOc3ccccc31)CCN(C(=O)c1ccncc1)CC2	2037826426	JKWSUZCVHGPHPE-AREMUKBSSA-N	538.648	3.800	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)sc(C(=O)N(CC)CC)c1C	2359958	NNUADRWUHFEBQB-UHFFFAOYSA-N	536.459	3.922	0	40	KHAB	
CC(C)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCc1cc(=O)oc2cc(O)ccc12	3359319	XZNUAPROBQNHKG-LJQANCHMSA-N	513.490	3.954	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC(=O)N4CCCC[C@H]4C)c4ccccc34)c(=O)n2[C@H]1c1cccs1	8453625	VFVLHWZIYKWRLS-ASJPZSSXSA-N	574.728	3.825	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccco2)cc1OC	12478206	IFLIVOQWTZMVJU-QHCPKHFHSA-N	522.562	3.541	0	40	KHAB	
Cc1ccccc1[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	12483752	ZWDPVPMBJPOTDR-LXFBAYGMSA-N	515.589	3.944	0	40	KHAB	
COc1ccc(C(=O)N2CCC[C@@H](c3nc(O)c4nnn(Cc5ccccc5Cl)c4n3)C2)cc1OC	13083545	RDFKRFDIQRFROP-QGZVFWFLSA-N	508.966	3.666	0	40	KHAB	
Cc1cc(C)cc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)c1	13727895	ONPSCLYQULSHMH-ZGQJUUMOSA-N	504.590	3.993	0	40	KHAB	
CN1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3I)cc2Cl)CC1	14277211	BNXFPWCCPUJMSB-UHFFFAOYSA-N	514.820	3.823	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2cc(C(=O)OCC(=O)c3ccc(OC(F)F)cc3)ccc2Cl)C[C@H](C)O1	16050357	PRKYGRMNRDLBIX-KBPBESRZSA-N	517.934	3.779	0	40	KHAB	
Cc1cc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2cc1C	20079843	UMXVFXDWLFZXQD-YWEHKCAJSA-N	527.673	3.839	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1OC	38145001	VOXFYZJAVKPJLS-RUZDIDTESA-N	575.647	3.555	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cc(Cl)c(OC)c(Cl)c2)c1	57312871	QGSATBRTFYJRSF-UHFFFAOYSA-N	511.431	3.667	0	40	KHAB	
CC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	59353705	IVTYEGRDCQLUJE-KTUPMIEBSA-N	619.063	3.897	0	40	KHAB	
Cc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12	59485826	SQENOGOMTDMMCZ-RRWMQESRSA-N	507.546	3.738	0	40	KHAB	biogenic
O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1	59780940	RDAAPJCRNMVOPK-HHHXNRCGSA-N	562.070	3.610	0	40	KHAB	
CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCCOC)=C(C)N=3)c2ccccc21	97947648	JMXHGYBPGQRPHC-MYXKAAJQSA-N	566.079	3.595	0	40	KHAB	
CCOc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)Nc2cccc(C)c2)cc1	97985163	FKCLXLBIXRBYNJ-UHFFFAOYSA-N	608.746	3.886	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](c2ccc(F)cc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1	100324165	DEKRVCRGDBEVBM-XMMPIXPASA-N	547.612	3.985	0	40	KHAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)Oc2ccc(Cl)cc21	215982637	SKCZJTRRLUKOFZ-NRFANRHFSA-N	556.449	3.960	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)c(C)c3)cc2)n1	215985433	PRQRPWLSBDEUQK-UHFFFAOYSA-N	537.623	3.947	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	222972170	ATEKEPFJQNJIMX-AREMUKBSSA-N	523.655	3.752	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223163941	SPKUGJILCFSSNF-IAGOWNOFSA-N	542.471	3.686	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223776796	SHIRJXDXALCPGJ-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223811889	JXYDHDWQCNSXKU-XMMPIXPASA-N	505.656	3.932	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	223977342	QNDAALGSMAZDPS-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
CC[C@H](NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1	224612754	GFSZGTCJJUFABQ-SFHVURJKSA-N	516.401	3.642	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225376031	LJJULJRZTUPZMX-NHCUHLMSSA-N	533.691	3.582	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225393220	VFOOCVLPAROWSH-QZTJIDSGSA-N	543.608	3.812	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1	226021965	CJDULJLEWFNPGL-UHFFFAOYSA-N	554.065	3.867	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)cc1	227207583	BYXBNRBEEOENIB-RYOVEBDLSA-N	552.071	3.620	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	245230622	VJLWTZFOBHJEEQ-ZAKMCFTLSA-N	543.664	3.866	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)cc1	408560463	PAROZSTUNMRZLS-UHFFFAOYSA-N	506.068	3.797	0	40	KHAB	
Cc1ccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC[C@H]2CCCO2)cc1C	408577441	OSIAHHVXMGWOQR-LJQANCHMSA-N	513.392	3.638	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(OC)c(OC)cc3C(=O)OC)cc2)cc1	408593194	MXYVZCWWULXXOV-UHFFFAOYSA-N	544.582	3.707	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1cc(C(F)(F)F)ccc1Cl	408626460	XFSSJNZWYZJUQR-HNNXBMFYSA-N	533.956	3.672	0	40	KHAB	
O=C(NCc1cccnc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	408678141	GERDRSMFDWITEN-UHFFFAOYSA-N	545.036	3.985	0	40	KHAB	
O=C(Nc1ccc2c(c1)OCO2)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	408985173	ABXGTCFTXJCIET-LJQANCHMSA-N	550.374	3.548	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccc(OCC(=O)O)cc3)c2=O)=N1	409034460	HOIDIDYGMHGNLH-RTOMEVGKSA-N	615.502	3.813	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409093086	XFXTXBPYUBVINU-SEXPAEGTSA-N	587.492	3.977	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Br)OCO4)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409100429	VWXBJBDVDDTBIV-HGKWLZTNSA-N	614.518	3.612	0	40	KHAB	
CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1	409136848	VCFBVJDEAAGBOK-OAHLLOKOSA-N	526.688	3.867	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cc(C)cc(C)c4)cc3)C2)cc1	409158169	NVIYYZTVUHRJSL-JOCHJYFZSA-N	501.583	3.999	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(I)c1OCC(=O)O	409221914	VUBOZIWLCUVFOJ-FRKPEAEDSA-N	586.335	3.577	0	40	KHAB	
O=S1(=O)C[C@@H](N(CCNS(=O)(=O)c2ccc(C3CCCCC3)cc2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)[C@@H](O)C1	575424911	WAAJIOGOUXOURN-IHLOFXLRSA-N	638.874	3.909	0	40	KHAB	
COc1ccc(Cl)cc1NC(=O)CN1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3	1615125729	GNPMNSYVGSPZJM-MPYJOUPCSA-N	609.167	3.968	0	40	KHAB	
CC(C)C[C@H]1NC(=O)C2(CC=CC[C@@H]3COCC[C@@H]3NC1=O)CCN(C(=O)CCc1ccc(F)cc1)CC2	2037880099	YXCSFENKUQGQHB-DMTNHVFBSA-N	527.681	3.769	0	40	KHAB	
COc1ccc(CN(C[C@@H]2CCCO2)[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)C)cc1	6015049	VOKAIDANFNXIJP-LVXARBLLSA-N	546.628	3.778	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	6074488	SPNSNZBBMGLRTI-JTHBVZDNSA-N	529.016	3.796	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(CCc2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N	6446131	LSHRVSPJQZISIE-VWLOTQADSA-N	542.665	3.857	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1	6973710	XHEKKUAPPDSIBG-OAQYLSRUSA-N	528.034	3.933	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(C)cc2)c1	12479653	XVXVUMYXTIONOO-QFIPXVFZSA-N	509.632	3.692	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1Cl)[C@@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	13684125	OYJAVPQCOQZFSL-PHBCIFJZSA-N	508.965	3.880	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	14396118	AUPQFJCKCAGEQR-XSZPGNIMSA-N	522.623	3.603	0	40	KHAB	
COc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1	19940379	KQXQTAAASHWJPJ-VWLOTQADSA-N	503.582	3.689	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN2CCC[C@@H](C(=O)OCC)C2)sc2c1CCN(Cc1ccccc1)C2	22838235	YNKFQNLZXYEQHA-HXUWFJFHSA-N	513.660	3.697	0	40	KHAB	
COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2ccccc2Cl)cc1OC	27100803	FXKWPNXZEUJZOS-JOCHJYFZSA-N	501.004	3.789	0	40	KHAB	
C[C@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O	31168576	QZGOQORSUIQVIR-BPUOFSLQSA-N	515.603	3.573	0	40	KHAB	biogenic,in-vitro
CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1	38139400	HPEPXRUMTGVIPA-UHFFFAOYSA-N	541.073	3.557	0	40	KHAB	
COCCCNC(=O)CCCNC(=O)c1nc(SCc2ccccc2Cl)ncc1Br	46086253	SFZBRRBPLYRXMK-UHFFFAOYSA-N	515.861	3.848	0	40	KHAB	
O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1	59929298	ODEVVJISLKDQCB-HSZRJFAPSA-N	576.502	3.956	0	40	KHAB	
CCc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)S(=O)(=O)c2ccccc2)cc1	60028740	TXMGUICTAVNINV-UHFFFAOYSA-N	557.694	3.876	0	40	KHAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3ncnc4c3cnn4-c3ccccc3)cc2)nc(C)n1	97954912	TXARSADDEALTJO-UHFFFAOYSA-N	546.638	3.754	0	40	KHAB	
Cc1c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CSCc2ccccc2)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4	97957017	SZEPLZKMQRUOBF-UIOOFZCWSA-N	662.765	3.705	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1F)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100341360	FMYGGEFCHQGSDP-CCLHPLFOSA-N	600.068	3.689	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c1	103116299	DTHSCRUYUTUFRY-UHFFFAOYSA-N	555.012	3.516	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3Br)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105497290	XNDYBHLPGGZQNA-JUTHHCEFSA-N	573.465	3.587	0	40	KHAB	
COc1ccc(C(OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OCC(=O)O)(c2ccccc2)c2ccccc2)cc1	106092222	KHIYXRJNGOWIGF-OZNIXHKMSA-N	572.614	3.620	0	40	KHAB	
Cc1c(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c(=O)n(-c2ccccc2)n1C	113946864	JPIZKGOOWPPQPI-UHFFFAOYSA-N	537.469	3.972	0	40	KHAB	
Cc1ccc(N(CC(=O)NCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	150482937	RXUBKUVISPQDTM-UHFFFAOYSA-N	670.760	3.905	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	215923883	RBZYOQZIMOLYRJ-UHFFFAOYSA-N	614.584	3.813	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	216125974	AAQDSSQCLOUKIH-UHFFFAOYSA-N	599.554	3.887	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223575344	DNQNPQSATFJXHX-VWLOTQADSA-N	630.561	3.763	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	224075001	LMUXDADQJOCJJQ-OAQYLSRUSA-N	511.619	3.617	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224298060	PCCHFNFGYNPKEM-MRXNPFEDSA-N	516.010	3.574	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224362407	BNQGTSHARYVUPV-SANMLTNESA-N	565.667	3.917	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225165156	WPHMPCFKJVESME-HXUWFJFHSA-N	566.120	3.991	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc2O1	226033389	BBGDJLAEJUJDNG-VWLOTQADSA-N	522.623	3.770	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1C	260752481	YKNIFXLYGDRAOZ-QDPGVEIFSA-N	563.676	3.515	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260779594	ZQLUWSREXZXABZ-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260938820	IKIRNEPAIYGWAJ-GCJKJVERSA-N	552.093	3.599	0	40	KHAB	
O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N1CCN(C/C=C/c2ccccc2)CC1	408587200	BCACCTPQTWGTQJ-KPKJPENVSA-N	503.668	3.955	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)ccc1Br	408658863	RRLGRJGJWBUKSI-QGZVFWFLSA-N	517.376	3.858	0	40	KHAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	408689480	RZGVVBJPQFCPNU-LEABRGHYSA-N	530.964	3.723	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1cccc(OC)c1	408770377	WVSUAIHKZGAYKU-MFUBYVTQSA-N	662.502	3.736	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408831922	WENIEWGPEZINSW-XGHXRCDJSA-N	538.931	3.708	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408906494	BZSOOMRGHKCARR-MGSPXPDISA-N	517.607	3.687	0	40	KHAB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)OC)c(OCC)c3)C2=O)cc1	409099401	SAUOUPJYXQTUCS-FYJGNVAPSA-N	514.556	3.711	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@@H]1c1cccc(OC)c1	409111131	AZQQOAOPDLMORD-IECPXTFPSA-N	565.651	3.724	0	40	KHAB	
Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)c1	409168112	KFQBOPIGLTVYHQ-NRFANRHFSA-N	515.566	3.719	0	40	KHAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CCC(=O)NC3(CCCC3)C(=O)N[C@@H](C(C)C)COc3ccccc3C(=O)N2)cc1OC	643577035	AJOPTNRIMHGCPJ-RRPNLBNLSA-N	636.790	3.684	0	40	KHAB	
COc1cccc([C@@H]2c3cc4c(cc3O[C@@H](NNS(=O)(=O)c3ccc(C)cc3)[C@H]2C)OCO4)c1OC	1642694	NXTHYSFIBXFNOD-SJZLBXHKSA-N	512.584	3.711	0	40	KHAB	
CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(C)C)C3)cc1	3007114	QCTCMIMSGZLMRF-UHFFFAOYSA-N	507.678	3.974	0	40	KHAB	
Cc1c(C)c2c(c(C)c1OS(=O)(=O)O)CC[C@@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2	3913925	MTCJRDKAPLOLHD-CYFREDJKSA-N	521.613	3.850	0	40	KHAB	in-vitro
CCOC(=O)c1c(C)nc(-c2sc3nc(-c4ccccc4)nc(N4CCN(C)CC4)c3c2C)nc1N	8751214	GLHYTGBHDOXNIW-UHFFFAOYSA-N	503.632	3.943	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	12483198	FQMPVHGWGSQFFA-IDISGSTGSA-N	519.552	3.775	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(Cl)cc1)N1N=Cc3ccccc3[C@@H]21	13619177	WPIIFKRMOLIXKH-KIHHCIJBSA-N	513.937	3.888	0	40	KHAB	
C[C@@H](CNC(=O)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1)Cn1ccc(C(F)(F)F)n1	13640617	YTXZCEBXQPNDHW-NSHDSACASA-N	501.391	3.768	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(I)cc1	15225786	IXIVHWPWUNDBEU-UHFFFAOYSA-N	512.413	3.539	0	40	KHAB	
COc1cccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2cc(C)ccc2OC)c1	25767187	RTMXPLIHGVGGGE-UHFFFAOYSA-N	523.655	3.552	0	40	KHAB	
CCC(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(CC)CC2)cc1	38140321	FTMIYUJJVRTGAK-UHFFFAOYSA-N	542.702	3.613	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)cc2)n1	59522844	IGWORKCSMBNZRG-QZTJIDSGSA-N	557.698	3.813	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2F)cc1	60042872	QFYYZJHTYYETSS-UHFFFAOYSA-N	555.613	3.559	0	40	KHAB	
O=C(NCCN1CCN(Cc2c(Cl)cccc2Cl)CC1)C(=O)Nc1ccc(Br)cc1	97951717	NLFUERKMHZOESP-UHFFFAOYSA-N	514.251	3.628	0	40	KHAB	
O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1)Nc1ccccc1F	97961345	CVETUESMUURQCY-UHFFFAOYSA-N	535.648	3.835	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(OC)cc3)n2-c2cc(OC)ccc2OC)cc1	97985221	PLZQRNIQPXPVLZ-UHFFFAOYSA-N	668.798	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	100217242	NNLIDWFHFKFEHO-IGSWSUAKSA-N	585.476	3.885	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccco2)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1	100290560	PKJKTXBHHAZCCF-BVAGGSTKSA-N	549.031	3.960	0	40	KHAB	
COc1cc(OC)cc([C@H](NC(=O)[C@@H](c2ccccc2OC)n2nnc3ccccc32)C(=O)NC2CCCC2)c1	100455914	DBACSKSMJDNLNU-WUFINQPMSA-N	543.624	3.963	0	40	KHAB	
O=C(O)c1cn(C2CC2)c2cc(N3CCN([C@H]4CC(=O)N(c5cc(Cl)cc(Cl)c5)C4=O)CC3)c(F)cc2c1=O	102923413	FBSSPRXOJAKKHP-QHCPKHFHSA-N	573.408	3.935	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NC3CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108451120	AYWVEQHGNDLQJU-UPVQGACJSA-N	537.657	3.968	0	40	KHAB	biogenic
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222612079	KYMKBHODULOMDS-RUZDIDTESA-N	602.551	3.918	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1	222782851	RREOWBGTLULCKY-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223138837	LZELHHCDDQIGKQ-QFIPXVFZSA-N	545.702	3.646	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)s1	223156637	RSHFKNPNGQDFDH-UHFFFAOYSA-N	527.049	3.599	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223732982	XFTOWQXGQXOQFD-IBGZPJMESA-N	506.068	3.891	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223753399	KHUCDPDCDXQVHB-FQEVSTJZSA-N	572.083	3.860	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224079477	LMVGRTXVPGSALX-MHZLTWQESA-N	521.683	3.927	0	40	KHAB	
Cc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224308253	BVEWUKZPVKTGPT-NRFANRHFSA-N	505.656	3.870	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224615206	DDGIUTRLZLJLSW-VWLOTQADSA-N	513.704	3.978	0	40	KHAB	
COc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(F)cc3)cc2)S(C)(=O)=O)c(OC)c1	224713529	TWBOFHWTACZSPD-UHFFFAOYSA-N	502.564	3.618	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224920926	GNMFCYQCSMLEHL-QHCPKHFHSA-N	568.534	3.803	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccc(F)cc2)cc1	224993277	IVYABBFHQDIZFX-UHFFFAOYSA-N	513.591	3.895	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc4c(c3)sc(=O)n4C)Oc3ccc(C)cc32)cc1	225055115	FZXBWMHWXVLDQI-QFIPXVFZSA-N	525.608	3.512	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2cc(Cl)ccc2OC)cc1OC	225245691	SFMHJLGYZGUHFL-GOSISDBHSA-N	563.028	3.517	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225375190	IBTCTNBDEFTNPZ-LEWJYISDSA-N	525.671	3.801	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1	225456442	HLBLOADBUGRXQZ-QFIPXVFZSA-N	523.655	3.832	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225725340	LLMPVKXJBAHSSR-QGZVFWFLSA-N	558.926	3.913	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1	226074664	PAUYWEYVHZGLEQ-UHFFFAOYSA-N	615.774	3.741	0	40	KHAB	
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c2ccccc2O1	226077810	QIMYLNZKZBMJAJ-AJTFRIOCSA-N	568.095	3.894	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@]21O3	245230407	QUSLPIAADKCCHA-VNLAQVAWSA-N	514.066	3.744	0	40	KHAB	
C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@H]2C	253599728	ZNEIIZNXGCIAAL-QIAPYRMSSA-N	578.787	3.618	0	40	KHAB	endogenous,in-man
COc1cccc(CN(C(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260813074	USNKQKVAWBRRRD-HXUWFJFHSA-N	517.692	3.917	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	260983942	OPKKGDSVJAPWPB-BWKNWUBXSA-N	517.692	3.964	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261022780	WFJMQVBCTOMSPP-YKSBVNFPSA-N	561.701	3.692	0	40	KHAB	
COc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(I)c1OCC(N)=O	408559366	VJGZTVDBYLRGPH-GOSISDBHSA-N	518.760	3.596	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccccc2)cc1	408617941	HZCCISWGRAXEQX-HSZRJFAPSA-N	537.638	3.828	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2ccc(Cl)cc2C)cc1	408629650	FRHLFZYYDQICLV-UHFFFAOYSA-N	513.019	3.981	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1	408630919	XYDWVTXMOYVPPG-UHFFFAOYSA-N	510.568	3.711	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)cc2)cc1	408681248	QWBWBWSXJKBRPF-UHFFFAOYSA-N	561.657	3.816	0	40	KHAB	
C[C@H](C(=O)NCCSCc1c(Cl)cccc1Cl)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704804	TVRVTPDPCGXQBG-CQSZACIVSA-N	519.472	3.969	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OC)c(O)c4)c(=O)n32)cc1	408844130	CDJOCAIWBXMFOR-CMISJSSVSA-N	541.629	3.987	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N=2	408928290	ZFUZMSQNVUQFEM-WDONWYDGSA-N	555.052	3.782	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C4\C(=O)Nc5ccc(Br)cc54)c(=O)n32)c(OC)c1	409110881	ZGQBSEPVMRDQBN-ZCCPQQFYSA-N	631.508	3.976	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1	409400230	QRRPEDCYGVHRNC-NDENLUEZSA-N	537.500	3.714	0	40	KHAB	
COC(=O)c1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O	885211	YQJXVLJLVVABEV-UHFFFAOYSA-N	522.671	3.853	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	2189650	HPGUZRNHFHMWCZ-GTWFGUSFSA-N	536.650	3.993	0	40	KHAB	
O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)NC(=O)NCc1ccccc1	3296078	VOFDWDVIDVSMMH-WYMLVPIESA-N	538.560	3.893	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1	6973736	DKXWFEKZJWEXRC-HXUWFJFHSA-N	513.645	3.731	0	40	KHAB	
CC(=O)OC[C@H]1O[C@H](SC2=N/C(=C\c3ccccc3Cl)C(=O)N2c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8417239	HDGBXANHZLEJQJ-LTFCUCJMSA-N	645.086	3.900	0	40	KHAB	
CCOC(=O)[C@H]1CCCN(c2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccsc23)C1	8589519	NLSIJXOPVBMNOA-ZDUSSCGKSA-N	550.460	3.714	0	40	KHAB	
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1)NCc1ccco1	12529113	GUIDNKBIQGKRGC-UHFFFAOYSA-N	523.640	3.720	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)C2CCCC2)cc1	12703077	AEFSVAYJZGFANV-VWLOTQADSA-N	506.607	3.821	0	40	KHAB	
COc1ccc(C(=O)N2CCC(c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)CC2)cc1OC	13083110	PQKTUYCAUZQDER-UHFFFAOYSA-N	508.966	3.666	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	13712316	DAKWLJXCDZMQGQ-NRFANRHFSA-N	514.069	3.698	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2cc(C)ccc2C)cc1OC	38145979	IGLUPTXBDGNNKT-RBISFHTESA-N	549.624	3.713	0	40	KHAB	
CCc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3cccs3)c(=O)c3ccccc32)c1	45899033	XTTAVJCRIAUCKJ-UHFFFAOYSA-N	518.639	3.913	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1ccccc1	59837907	QMEZQRVFYTWERF-UHFFFAOYSA-N	585.748	3.686	0	40	KHAB	
CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)S(C)(=O)=O)cc1	59887342	WCWJFMOXPPJPQC-LJQANCHMSA-N	561.682	3.996	0	40	KHAB	
CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC(C)=O)c(OC)c1)C(C(=O)OCC(C)C)=C(C)N=2	97946289	CJRROSDYVQZAMI-SUAMDDGLSA-N	564.660	3.767	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCC3CCOCC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108451583	WRFPQGVXIVYYND-AHWVRZQESA-N	613.777	3.939	0	40	KHAB	biogenic
O=C(CCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2cc3c(cc2c1=O)OCO3)NCc1ccc2c(c1)OCO2	150426192	XDYXLBSLMULUEF-UHFFFAOYSA-N	634.070	3.904	0	40	KHAB	
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCC2)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	150428903	GDYBEKYBUZVFHD-UHFFFAOYSA-N	678.830	3.661	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(=O)(=O)c1ccc(C)cc1	215989226	URMLGROUUHJUHX-UHFFFAOYSA-N	581.676	3.819	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222589058	CPKCOLSCWJNWLT-AUSIDOKSSA-N	599.535	3.822	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222623452	UXZJJTLPVMINCA-OAQYLSRUSA-N	542.471	3.686	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCCc2ccccc2)cc1	222716481	LJVSWFLHEHDARC-QHCPKHFHSA-N	521.683	3.694	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(I)cc1	223189072	BDANHYULRJBOBA-GOSISDBHSA-N	500.764	3.877	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)s1	223894370	AAUTXFMNMQMCIU-UHFFFAOYSA-N	527.049	3.599	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223902582	BPOHQBBNGZBUFU-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224467893	JSKODQSYUZMPRF-NRFANRHFSA-N	514.475	3.866	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224588790	ITPUPSDLJHCLJX-NDEPHWFRSA-N	597.734	3.645	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224994657	LQEMOEIOTTXLGX-OAQYLSRUSA-N	601.697	3.990	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225433411	PTTOXLHHHMTAEH-RTBURBONSA-N	538.508	3.590	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225620644	ZBKHECDJNPFECZ-HNNXBMFYSA-N	518.438	3.840	0	40	KHAB	
COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1	260716951	FCTFVXXQSLGZKM-HSZRJFAPSA-N	537.682	3.875	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260776049	IZQPDUBCJVYXSI-MRXNPFEDSA-N	528.046	3.586	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	260864168	YTFMLDLFUBIGEU-HHHXNRCGSA-N	613.733	3.860	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	261091328	UDXISMIAWJCILN-QGZVFWFLSA-N	522.067	3.641	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(I)cc3)c(OC)c2)C1=O	408549202	QSLTWBGYLNLFQA-LZYBPNLTSA-N	601.191	3.707	0	40	KHAB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n21	409011149	DVQURMRXFVIBIO-GOOXQAOHSA-N	571.493	3.976	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(=O)(=O)c1ccccc1	409304915	TZAASPVGSIWJIY-UHFFFAOYSA-N	528.030	3.955	0	40	KHAB	
CCOc1cc([C@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1c(C)cc(Br)cc1C	409385768	KBVCTYGLCLFNIS-QGZVFWFLSA-N	514.380	3.658	0	40	KHAB	
CCOC(=O)CN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409388623	MVRPUGJYMNHCCF-PTTHCQGZSA-N	658.132	3.878	0	40	KHAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(OCc3ccccc3)cc2)c(=O)n1CC(=O)N[C@H]1CCCc2ccccc21	585139601	MWOGKBRUDAAHJY-VAMKAKKUSA-N	568.695	3.855	0	40	KHAB	
CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(C3CCCCC3)cc2)CC(=O)N[C@H](Cc2ccccc2)C1=O	643550954	MPHYKQZLBAYUGZ-AJQTZOPKSA-N	640.781	3.996	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)[nH]c3C)c(=O)n2[C@@H]1c1ccc(OC)c2ccccc12	634709	UGPGYPGGESDJSW-CBYYHRJHSA-N	501.608	3.905	0	40	KHAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCC(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1)N1CCCC1	1327682	TYKNSSNIXOSPDN-UHFFFAOYSA-N	509.053	3.569	0	40	KHAB	
O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl)[C@H]1CC(=O)N(c2ccccc2)C1	1462433	MJSWKWHSPKZBDV-SFHVURJKSA-N	523.998	3.892	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1cccc(OC)c1OC	2125717	CPIGFNKOOJIZOY-HCWVEKLQSA-N	556.640	3.961	0	40	KHAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5ccc(Cl)cc5)o4)[C@H]3SC2)s1	2797796	PXBRERZIXUHIGW-DYESRHJHSA-N	579.081	3.816	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	3256184	HREBKPXAIQRTJO-XOYGFPHKSA-N	513.015	3.859	0	40	KHAB	
CCOc1cc(/C=c2\sc3nc4c(C)c(C)ccc4n3c2=O)cc(Br)c1OCC(=O)O	8442345	VBSUMWZMVDRHIV-MFOYZWKCSA-N	503.374	3.698	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@@H](CC(C)C)C(=O)NC[C@@H]3CCCO3)n2)cc1	8672094	UIXLEBSSULPPAF-URXFXBBRSA-N	508.598	3.531	0	40	KHAB	
CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)c2C(=O)OC)C1	8880907	ZXRNUIAGMMBKFI-CALCHBBNSA-N	519.689	3.832	0	40	KHAB	
COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)c2c[nH]c3ccccc23)cc1	9135299	SZDGTLKIQHIJHZ-XMMPIXPASA-N	526.593	3.536	0	40	KHAB	
COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2ccco2)c1	9472965	AVNNPYOHQLSQDG-UHFFFAOYSA-N	506.584	3.826	0	40	KHAB	
COc1ccc(C(=O)Nc2nc(CC(=O)N3CCN(c4ccccc4Cl)CC3)cs2)cc1OC	9573719	PIQHTINVCIQZAB-UHFFFAOYSA-N	501.008	3.957	0	40	KHAB	
O=C(COc1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	13147795	VTRYFAVEHQMOKR-UHFFFAOYSA-N	508.221	3.668	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(I)cc2)cc1Cl	16692661	DIOHNJJSDOYUNI-UHFFFAOYSA-N	508.765	3.603	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cc2c(cc1C(C)=O)OCO2	17376772	FGBBKPPQTRRUTG-HHHXNRCGSA-N	542.596	3.837	0	40	KHAB	
CC[C@](C)(C(=O)NC1CCCCC1)N(C(=O)CNC(=O)c1ccccc1)c1c(C)n(C)n(-c2ccccc2)c1=O	17434190	XASBXVVBOXOJPT-WJOKGBTCSA-N	545.684	3.865	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)CC1	26109992	HGRJAKRCYMUYFU-IBGZPJMESA-N	526.486	3.893	0	40	KHAB	
Nc1nc(SCC(=O)Nc2cccc(F)c2)ncc1S(=O)(=O)c1ccc(Br)s1	45925167	GCHJSGWTKPPAHQ-UHFFFAOYSA-N	503.400	3.586	0	40	KHAB	
Cc1ccc(C)c(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)c1	59671412	VDMOCAOYGWMPPV-HKUYNNGSSA-N	526.453	3.919	0	40	KHAB	
Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](C(=O)O)[C@H](C)O)C(=O)N32)cc1	70706651	XRYREAYTBCMORS-QKSQJBIDSA-N	552.587	3.523	0	40	KHAB	biogenic
O=C1CN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C(=O)CN1S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1	96019609	ASLWFKKVTSIBLI-UHFFFAOYSA-N	599.314	3.779	0	40	KHAB	
COc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC	98046726	OVRBQMKAWZSBNI-QHCPKHFHSA-N	543.414	3.840	0	40	KHAB	
O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)c1ccc(OC(=O)c2ccco2)cc1	100925040	STRIXUWASUCVGK-CWGXUGAXSA-N	511.486	3.850	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1	103034132	WEYLJHHHLYHGQE-UHFFFAOYSA-N	549.715	3.526	0	40	KHAB	
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccccc3I)C2=O)cc1	103136736	LTCYGLFZUZFSTG-UHFFFAOYSA-N	571.371	3.743	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	105497463	NOZBMEUIYVGVRL-RWTNITNYSA-N	617.518	3.985	0	40	KHAB	
CC(C)OC(=O)CN1C(=O)S/C(=C\c2cc(Br)cc(I)c2O)C1=O	106746806	CGWTVCMOXMPROQ-WCIBSUBMSA-N	526.146	3.747	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	222542559	YAGDSXXSWHKLEV-IBGZPJMESA-N	560.072	3.716	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222558803	LAQSYMJOWNPLNH-XMMPIXPASA-N	532.037	3.631	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	222588919	XLHARFDIBZGCJV-JOCHJYFZSA-N	552.093	3.599	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222589128	CPKCOLSCWJNWLT-WMZHIEFXSA-N	599.535	3.822	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222772375	MRDRGEQTCGRWTR-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1	222788878	VYCVNPSTERDIIA-HSZRJFAPSA-N	537.682	3.979	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	222799521	YVINVKRTJHYATK-FQEVSTJZSA-N	527.618	3.501	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223061137	BPWRKEBGKAKSHB-AWEZNQCLSA-N	548.862	3.561	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223113283	NPMFPIZCVNDPIV-HZPDHXFCSA-N	516.010	3.716	0	40	KHAB	
CSc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)C)cc3)no2)cc1C(=O)N1CCOCC1	223611186	MFVSOWPLHGLXAX-UHFFFAOYSA-N	530.672	3.875	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223691935	DYGSEPLPMYYMFC-NRFANRHFSA-N	538.110	3.879	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223771696	STKJFVQQFHNYBE-QFIPXVFZSA-N	512.047	3.969	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223942971	MSEFXMTWACXXDP-AWEZNQCLSA-N	612.317	3.917	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224045791	QHCVPUPMIUHJLN-XMMPIXPASA-N	501.693	3.836	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	224951991	OMUUVWBVMGVYBU-DEOSSOPVSA-N	501.693	3.637	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224978468	ZXIDPFMNRMRCHA-AREMUKBSSA-N	565.667	3.915	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225334845	UGYUPEPTZJKCGH-RUZDIDTESA-N	575.728	3.735	0	40	KHAB	
CO[C@H]([C@H](C)C(=O)O)[C@H](C)[C@@H]1O[C@]2(C[C@H](O)[C@@H]1C)C[C@](C)([C@@H]1CC[C@](C)([C@@H]3O[C@H]([C@@H]4O[C@](O)(CO)[C@H](C)C[C@H]4C)C[C@H]3C)O1)CO2	255984772	LBWGERMKHCBCHA-GKGCNGOTSA-N	656.854	3.740	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	260808660	SWSHEVHRHHHYAQ-HSZRJFAPSA-N	517.692	3.746	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260819771	XNEONZAJSVCNQD-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)Oc3cc(C)ccc32)cc1	260826464	BDWDYTGKQFIFGE-WXTAPIANSA-N	524.595	3.609	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	408875098	CWYWJQVZSXXWOD-CNSVBDKNSA-N	528.428	3.591	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409108237	SQIIPGGXFFPASK-QRYXZWMLSA-N	657.524	3.838	0	40	KHAB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(OCC(=O)O)c(OC)c3)C2=O)cc1	409108706	YUGDVFOBPBETNN-VCHYOVAHSA-N	520.947	3.886	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1	409140650	HITRAOMRFOEVFF-UDWIEESQSA-N	546.985	3.521	0	40	KHAB	
COC(=O)CCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(OC)c2ccccc2c1)C(C)C	642887467	PCQGEKIXXIYZMZ-HPSLPFNASA-N	630.742	3.599	0	40	KHAB	
CC(=O)N1CCCN(c2ncccn2)CCN(C(=O)c2ccc(Cl)c(N3CCOCC3)c2)Cc2ccccc21	643554177	BSMPPMGWWRSBNL-UHFFFAOYSA-N	549.075	3.872	0	40	KHAB	
O=C(NN1C(=O)c2cc(Br)ccc2N[C@H]1c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2	668214	ISDGWCIFRUZJNG-JOCHJYFZSA-N	524.327	3.861	0	40	KHAB	
COc1ccc(CNC(=O)C[C@H]2N=C3c4ccccc4N=C(SCC(=O)Nc4ccc(OC)cc4)N3C2=O)cc1	2968439	QWLGGDGLYHDTHW-XMMPIXPASA-N	557.632	3.741	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCc4ccccc43)n2[C@@H](C)COC)c1	3221174	RIMZEPOYOBEBTK-IBGZPJMESA-N	543.715	3.864	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@H](C(=O)NC(C)(C)C)c2ccco2)cc1	6075044	DKXAPLMFUSAWPK-SANMLTNESA-N	562.627	3.644	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(F)c1	6075180	IQZSGOMKGHFSAQ-QHCPKHFHSA-N	505.529	3.703	0	40	KHAB	
CCOC(=O)CN(C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N(CC)CC)cc2)o1)c1ccc(F)cc1	6511997	AVKCBYGMUCBUEV-UHFFFAOYSA-N	550.634	3.595	0	40	KHAB	
CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2	12541701	PPZBLUUBJYZRCB-MRXNPFEDSA-N	511.383	3.602	0	40	KHAB	
COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)cc1OC	12555777	MZPXIYWEWKINAB-UHFFFAOYSA-N	506.511	3.719	0	40	KHAB	
O=C1CN(C(=O)CCC(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2Cl)c2ccccc2N1	12637142	ISYKSPUTKCBOEW-UHFFFAOYSA-N	511.022	3.883	0	40	KHAB	
C[C@@H]1CCCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1	12877856	KTLAWKYYNPPQNC-CQSZACIVSA-N	510.962	3.561	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(NC(=O)Nc4cccc5ccccc45)CC3)C2=O)cc1	14943950	RXIFSMHKXKGDQX-VWLOTQADSA-N	514.582	3.935	0	40	KHAB	
CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O	57641001	ZXRXBVVVRCPQFP-AZGAKELHSA-N	518.618	3.864	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4\C(O)=Nc5ccc(Br)cc54)c(=O)n32)cc1	97959667	FZEHPHQJZFSBPM-AGGMBTAESA-N	568.449	3.930	0	40	KHAB	
C[C@@H](CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	97966117	BYQNXGIHUIYJQM-QHCPKHFHSA-N	656.733	3.677	0	40	KHAB	
COc1ccc([C@]23C=C4[C@@H]5C[C@]6(O)C[C@H]7N(CC[C@]57c5ccc(OC)c(OC)c5)[C@@]4(C[C@H]2NCC3)O6)cc1OC	100069311	FOAPBJMMOXYHAN-GVLGIICYSA-N	546.664	3.502	0	40	KHAB	biogenic,in-vitro
O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1	101091399	IIPXIDATKIXOBE-QSNWEANLSA-N	504.743	3.673	0	40	KHAB	
COc1cc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc(CN2C(=O)c3ccccc3C2=O)c1OC	103012079	DGIUIDQPBIRJMN-UHFFFAOYSA-N	558.012	3.656	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](C)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1	108448951	VDPVILOJUMHYEC-BVZFJXPGSA-N	575.662	3.988	0	40	KHAB	biogenic
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	222506750	VDVWXXFPQGMTKS-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222522197	NTXOMRGVRCKXPT-HYBUGGRVSA-N	517.692	3.800	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222586173	AUEISZUHYOVCOP-XUZZJYLKSA-N	501.693	3.834	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222623339	HPUJRZSPJRYFLH-XMMPIXPASA-N	594.478	3.879	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	222715433	KCMTWHIEQZDYHN-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223731351	QTICJDKHJDRVAK-SFHVURJKSA-N	536.492	3.691	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223806101	XNPWLASJYZIWKV-QHCPKHFHSA-N	523.099	3.677	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223993554	BMCWLRCISKUNDN-HHHXNRCGSA-N	537.682	3.628	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	224062064	PNCGGJFHEGQCKW-JOCHJYFZSA-N	525.646	3.925	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224303520	FUCNBIUWGHDLOA-AREMUKBSSA-N	585.698	3.775	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225203656	MFWXYGZTESYMHZ-WOJBJXKFSA-N	566.120	3.989	0	40	KHAB	
COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(CCCN3CCOCC3)c2C)cc1	225211521	UJGNFZONJNYVQP-VMPREFPWSA-N	562.740	3.984	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)c2ccccc2)cc1	225688597	QQIHWXGBYKIJSA-QHCPKHFHSA-N	537.682	3.875	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260866102	ALQFALQKDKAWSY-MOPGFXCFSA-N	524.083	3.755	0	40	KHAB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3ccccc3F)CC2)C1	408700305	CXNQZRDBKQBFRF-NRFANRHFSA-N	503.640	3.707	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N[C@@H]1c1ccc(O)c(OCC)c1	408731836	NFXAKLGPUIWNCN-ZRELAVNMSA-N	543.439	3.774	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	408776112	LVMAANZCRZDFJC-LRUGRNCASA-N	583.666	3.824	0	40	KHAB	
CCOc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)cc(I)c1OCC(N)=O	408804494	ALOODWBZFVZAKU-UHFFFAOYSA-N	588.831	3.979	0	40	KHAB	
CCOC(=O)Cn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408827332	CRQRJAYKCOJNIO-NKYAOSOXSA-N	573.671	3.715	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(C)c4ccccc34)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408941078	JQGSRUULXDZGGX-RWTNITNYSA-N	522.026	3.870	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4O)c(=O)n32)c(OC)c1	408979454	QPZJEMYDYSLFRX-RISWYLRJSA-N	527.602	3.597	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1cccc(OC)c1	409002565	UZWKJWRTQKMDAW-VFHYMGCCSA-N	512.587	3.650	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC	409104100	DLTQUSJZJCZLOE-YJADQXIJSA-N	586.508	3.589	0	40	KHAB	
COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1Br	409146088	RHCAQLBXHDPRAN-DEDYPNTBSA-N	532.416	3.969	0	40	KHAB	
COc1ccc(Br)cc1S(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1	409256069	NTWOZSLLPRWRBT-UHFFFAOYSA-N	533.400	3.698	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1	409331314	AJSWBYIGBYDTCO-CBYYHRJHSA-N	552.649	3.613	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(I)cc2)c1	409379084	VENLKUCMGVQKRG-YADHBBJMSA-N	619.364	3.783	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccccc1I)c1ccccc1	409379635	YWXIOHAHTJFTCE-UXHICEINSA-N	559.312	3.766	0	40	KHAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(C5CCCC5)ccc41)CC[C@@H]3O)N(Cc1ccccc1)C2	514287642	SJPYWWVRTOHKQD-MBFGAFETSA-N	547.696	3.524	0	40	KHAB	
CCc1nccn1CCCOc1cc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)ccc1OC	585274244	XWKGDYAGPIKSMG-NDEPHWFRSA-N	513.610	3.705	0	40	KHAB	
CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)C(C)(C)NC(=O)Cc3ccc(F)cc3)CCO2)C1=O	643557837	XOHFINSMVNFLAE-WJOKGBTCSA-N	553.675	3.515	0	40	KHAB	
CN1CCN(CC(=O)N2CCC3(CCCCc4ccccc4OCCN(Cc4cccnc4)C3)CC2)CC1	643570375	CBCWWYSJNKKXDE-UHFFFAOYSA-N	519.734	3.545	0	40	KHAB	
COc1c(Nc2ncc(Cl)c(NC3=C(C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2	1560406232	OFZNOQIMCHTPOI-QYZOEREBSA-N	537.064	3.819	0	40	KHAB	
COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(C(C)=O)cc3)cc2c1	918202	FPSDDKSIXAMMGC-UHFFFAOYSA-N	520.563	3.859	0	40	KHAB	
COc1cc2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2cc1OC	919019	RUTUTVNZKKVRTG-UHFFFAOYSA-N	536.606	3.750	0	40	KHAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3c(F)cccc3Cl)c2=O)=C(C(=O)OC(C)C)[C@@H]1c1c(F)cccc1Cl	1799740	QKINPFDNMDQMDX-ZMUHTPIZSA-N	595.451	3.914	0	40	KHAB	
Cc1sc2nc(CN3CCOCC3)nc(Oc3ccc(S(=O)(=O)N4CCOCC4)cc3Cl)c2c1C	3300392	GLIJTFJMBDPXDG-UHFFFAOYSA-N	539.079	3.607	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1	6511968	GQPIYJRCJJEUBW-MUUNZHRXSA-N	578.695	3.888	0	40	KHAB	
COc1ccc(CNC(=O)CC[C@@H]2N=C3c4ccccc4N=C(SCC(=O)NCCc4ccc(OC)c(OC)c4)N3C2=O)cc1	8608859	YNQOYRJZRYGFOQ-SANMLTNESA-N	629.739	3.860	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC)cc1	8712140	NPPAZZNPUNFTNL-LWUPDDLQSA-N	501.608	3.987	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)CC1	11852973	MIJPIMRCLOVZJA-UHFFFAOYSA-N	533.610	3.945	0	40	KHAB	
Cc1ccsc1[C@@H](C(=O)NC[C@@H]1CCCO1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21	12480709	VKJOGZRUGGKDBZ-NVQXNPDNSA-N	517.655	3.909	0	40	KHAB	
COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(Br)cc1Cl	12662122	PNYXDELSVXODEJ-VBKZILBWSA-N	509.740	3.918	0	40	KHAB	biogenic
CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1	13113519	HAYVZQVPGQHWDB-UHFFFAOYSA-N	507.612	3.997	0	40	KHAB	
COC(=O)c1sc2ccccc2c1NC(=S)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	16917225	FJQVNICZZRXRAF-UHFFFAOYSA-N	503.627	3.599	0	40	KHAB	
COc1ccc([C@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1OC	20007439	FXPKHWXGGFYECR-SIKLNZKXSA-N	512.628	3.788	0	40	KHAB	
COc1ccc([C@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1OC	20007445	FXPKHWXGGFYECR-UGKGYDQZSA-N	512.628	3.788	0	40	KHAB	
COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1	20080365	YMIZWLGYLZIHPL-MHZLTWQESA-N	525.588	3.622	0	40	KHAB	
O=C(O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)c1	25392697	IATMCTKSUZOPPG-UHFFFAOYSA-N	511.375	3.749	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	59853396	FPTSXGQHRZNWDC-RUZDIDTESA-N	564.645	3.619	0	40	KHAB	
C[C@@H](O)[C@H](NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C1=O)C(=O)O	70705771	ZWCZZKQDONHMCA-XLWSEGLASA-N	573.005	3.868	0	40	KHAB	biogenic
CCNC(=O)c1ccc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1	97971870	UXBBWVJPJWVYDY-WFUMWBPUSA-N	526.593	3.602	0	40	KHAB	biogenic
O=C(CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NC[C@@H]2CCCO2)CC1)NCc1ccccc1	98009647	UPXIRCNNSARWQB-VHYCJAOWSA-N	548.709	3.907	0	40	KHAB	
COc1ccc(CN([C@@H]2CCCC[C@H]2C)S(=O)(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1OC	100328412	MFILXZLBOLYRRX-JLRUASKGSA-N	566.742	3.931	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100431280	VJLWTZFOBHJEEQ-CDFRRNAMSA-N	543.664	3.866	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2n[nH]c(=S)n2-c2ccc(Br)cc2)cc1	100626071	YYGQTKAYYQXQJJ-UHFFFAOYSA-N	524.466	3.653	0	40	KHAB	
COc1ccc(C(OC[C@@H]2O[C@@H](n3cnc4c(=O)nc[nH]c43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	100795513	IYNGMVFRUKBGNM-GMQQYTKMSA-N	554.603	3.794	0	40	KHAB	
Cc1cc(C(=O)COC(=O)C23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O	101491459	VVBNIZUPNSFBAR-PSTSRGLJSA-N	517.626	3.949	0	40	KHAB	
O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)nc2scc(-c3ccccc3)c12	102247288	MMGCTXKZCOFSLQ-UHFFFAOYSA-N	545.484	3.921	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CCC(=O)NCc4ccc5c(c4)OCO5)C(=O)N23)c1	102738270	FADCJWTVNUOHMD-JOCHJYFZSA-N	615.668	3.860	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	103904587	RSTCOUBOBGVWQQ-PZDOZLBDSA-N	544.471	3.525	0	40	KHAB	
COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1OC	107782041	DWRYVHPHKQIGNS-VZUCSPMQSA-N	546.447	3.655	0	40	KHAB	
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)cc1	113515491	UKRIWFUQKUCUOF-UHFFFAOYSA-N	537.063	3.944	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222499355	HLODKECXJHBOLG-VWLOTQADSA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222724726	URJAAFGXMZGKOF-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222780305	DYSRQPIVCIUZIW-HXUWFJFHSA-N	558.484	3.820	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	222915253	LBPXONCYOFFQRB-VWLOTQADSA-N	501.693	3.951	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223005349	JBWFRYORYBTZAJ-OAHLLOKOSA-N	575.323	3.531	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	223521624	VZECKDBSLSUVEO-OAQYLSRUSA-N	509.628	3.798	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223573454	WZGNDWWQBLGPRY-NRFANRHFSA-N	571.671	3.900	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223812799	SBCWVDVDMCDSIC-QHCPKHFHSA-N	505.656	3.932	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223866258	AQMVNCXXGMUSEB-OAQYLSRUSA-N	571.671	3.982	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224008606	SMLAZYOENCNBOY-MHZLTWQESA-N	579.719	3.780	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224410201	ULSKLTXZZRVUMO-HXUWFJFHSA-N	560.500	3.720	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224650911	PZZHFVHRDMDBFP-IBGZPJMESA-N	506.068	3.891	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	224651929	LVDOBGCNBQGMSZ-HSZRJFAPSA-N	537.682	3.975	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC	224741609	PEGRPPXQUDMBPK-NRFANRHFSA-N	545.702	3.644	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224925105	GPACTKADMMWTGJ-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224931064	HCSQSAFMODFMRB-VWLOTQADSA-N	535.682	3.960	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225086946	JXTJIPSNQKIAAT-FGZHOGPDSA-N	545.702	3.644	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1	225186073	UWEHXLXHYALMFS-IBGZPJMESA-N	500.020	3.699	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225541644	RSJHRZZQFOZEFE-MRXNPFEDSA-N	500.448	3.701	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1OC	226011540	UQSBPYWOYBZJFI-UHFFFAOYSA-N	581.720	3.631	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)NC)ccc2C)Cc2ccccc2)cc1Cl	226068502	GRYVYWBLGLJBMS-UHFFFAOYSA-N	566.101	3.785	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O	260884104	OVJVJZPCUSHQLU-HHHXNRCGSA-N	551.709	3.934	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	260990373	PVNQAHFJCMMHBY-UXHICEINSA-N	521.655	3.713	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	260993165	CZNKLIQRRSZUBN-MOPGFXCFSA-N	538.508	3.856	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2sc3c(c2C(=O)OC)CCN(C)C3)c2ccccc2)cc1	408615674	CAOSSONKYYSMOA-UHFFFAOYSA-N	543.667	3.755	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(Cl)c(C(F)(F)F)c1	408616571	HDKSFVXDZOTJAI-VMPITWQZSA-N	515.985	3.982	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4F)CC3)c(C)c2)cc1	408674977	OCSFMOKCEWTQGQ-UHFFFAOYSA-N	513.591	3.671	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)c2)cc1	408675054	QCBNKMICNMMQFW-UHFFFAOYSA-N	567.664	3.646	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408682365	GEIRFWLVNCCHII-HNBCFHINSA-N	539.426	3.882	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccccc1OC(C)C	408825969	KGDMTPDFEHPDSJ-BGDLGKLSSA-N	558.660	3.576	0	40	KHAB	
CCOc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2	408951875	VDENWNKTWICRLP-AKKXDVJXSA-N	543.041	3.868	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	408983227	GKROWSISQMDVGM-VJUHFWBYSA-N	598.677	3.886	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)CC1	409136700	UKWUENVXLPUFDZ-UHFFFAOYSA-N	500.846	3.526	0	40	KHAB	
Cc1cc(NC(=O)COc2ccc(Br)cc2[C@H]2CC(=O)N=C3N=CNN32)ccc1Br	409386436	LMUOMAINXZQXPE-MRXNPFEDSA-N	535.196	3.713	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1I	409386442	LPNJTJSQKXLHQV-MTJSOVHGSA-N	606.438	3.854	0	40	KHAB	
CCOc1ccc(CN2CCC(N=c3nc[nH]c4sc(C(=O)N(C)C)c(C)c34)CC2)cc1Cn1ccnc1	585293174	DDZAJZGUKYEZSB-UHFFFAOYSA-N	533.702	3.843	0	40	KHAB	
CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2n[nH]c3c2CCCC3)CC(=O)N1	643555882	AIBDOTCGZLOBPX-IBGZPJMESA-N	530.069	3.518	0	40	KHAB	
COc1ccc(Cc2nn3c(=O)/c(=C/c4cn(-c5ccccc5)nc4-c4ccc5c(c4)C[C@@H](C)O5)sc3nc2=O)cc1	1894012	ZYSHTCGCWLMLBB-BKBIYGFMSA-N	575.650	3.834	0	40	KHAB	
O=C(NCc1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	2654859	FARTVVWMRFYIJQ-UHFFFAOYSA-N	511.566	3.647	0	40	KHAB	
CO[C@H]1[C@@H](OC(N)=O)[C@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	3831234	YJQPYGGHQPGBLI-UEQJIGKFSA-N	612.632	3.627	0	40	KHAB	
CC(=O)OC[C@@H]1O[C@@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	8417126	LSCPZPAGQREMNA-NAEPTAPISA-N	630.697	3.617	0	40	KHAB	
Cc1ccc(Cl)c2sc(N3CCN(C(=O)[C@H]4CCCN4S(=O)(=O)c4cccs4)CC3)nc12	10187119	JZIWRGSBEWDOSN-MRXNPFEDSA-N	511.094	3.822	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1	12703760	BJSRINRUMPXUKW-DEOSSOPVSA-N	504.547	3.676	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccc(OC)cc1)Cc1cccnc1	20082214	RULKWLIZPGQHHV-HHHXNRCGSA-N	525.613	3.665	0	40	KHAB	
C[C@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)OCC(=O)Nc3ccc(I)cc3)cc2N1	20569455	MBUMCVJZWWFOGJ-ZANVPECISA-N	508.238	3.591	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1OC	59418423	NSCLFZDVXAUABD-RISWYLRJSA-N	514.603	3.969	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2)CC1	60028535	QWFSZUOTSQAZAG-UHFFFAOYSA-N	550.062	3.604	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)cc(C)c2[nH]c1=O	100375278	CPHQLDXPHMZCJR-QFIPXVFZSA-N	532.601	3.577	0	40	KHAB	
CCOc1ccc(-n2c(CNC(=O)c3ccccc3OC)nnc2SCC(=O)Nc2nccs2)cc1	100840290	BDWXATGRYZWVGP-UHFFFAOYSA-N	524.628	3.792	0	40	KHAB	
CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1	101264985	HBOHBKMCRISKQB-KZTDQWPFSA-N	529.678	3.887	0	40	KHAB	
O=C(c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2cccc(Cl)c2)CC1	102743789	GFEVBAWVHVICQZ-PMACEKPBSA-N	525.483	3.636	0	40	KHAB	
C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	103129709	FPBDDUHSXQEIDD-LJQANCHMSA-N	593.687	3.803	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(I)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	103754900	QZHHHUJZWXWISC-PRWBYUBPSA-N	578.403	3.551	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccccc4)CCN3S(=O)(=O)c3ccccc3)cc2)cc1C	197830058	XABGOJWKODLADK-SSEXGKCCSA-N	668.819	3.807	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1	222783313	WFNNFWXZHVJUAU-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	222856959	WXMBQMZBSWLADJ-SANMLTNESA-N	558.100	3.809	0	40	KHAB	
CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222869143	WOUMVVIVFDJRMB-HHHXNRCGSA-N	549.693	3.849	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222877543	OCCRCFAVOULNQW-QFIPXVFZSA-N	528.046	3.586	0	40	KHAB	
CC[C@@H](NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccc2c(c1)CCCC2	223136080	IMQABBYSJOVQGW-RUZDIDTESA-N	500.661	3.795	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223342235	DDRNZWZIPVSIII-HXUWFJFHSA-N	500.448	3.621	0	40	KHAB	
Cc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223400849	RFFIKQGCPVBEJS-SANMLTNESA-N	528.074	3.926	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223778757	LLZNJBFYXGGKKA-UHFFFAOYSA-N	532.590	3.632	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1OC	224399326	YIBSGGXIAQVHGL-KRWDZBQOSA-N	574.527	3.966	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224438726	VEQLNMJQMLVULB-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224451041	KZTLISZLUKGMPW-NRFANRHFSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224924645	PUAQUQOOYGWWAR-INIZCTEOSA-N	560.500	3.720	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225146924	APEOPLISUPIBEN-RBUKOAKNSA-N	524.083	3.755	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225242571	DYGLQIIRGWAHFV-IBGZPJMESA-N	568.534	3.947	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	225396022	VKAHSZYNZSNDSE-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260737148	LIHMQQAENSTYNJ-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)Oc3ccc(C)cc32)cc1	260890916	UYJAZRPBTHWMLP-GDLZYMKVSA-N	613.758	3.630	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	260900759	DTZKZGCDHNGMPO-AVRDEDQJSA-N	554.109	3.845	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	261069350	PKHWYOQPVKFTTG-QGZVFWFLSA-N	554.507	3.556	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc(C(=O)OC)c1	408621874	PQTILHQRUJCSEE-UHFFFAOYSA-N	570.620	3.728	0	40	KHAB	
CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)cc1	408653786	FUQHWEBEVVJUOF-JOCHJYFZSA-N	538.597	3.991	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)Nc1cccc(Cl)c1	408658338	QZAPVYZQSWHJCD-FQEVSTJZSA-N	505.958	3.534	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408802971	JTCAVJNTLHFSGG-JCAJYURWSA-N	516.978	3.608	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408840591	HEHWBDFGRKOTCE-GTENMVSRSA-N	568.957	3.717	0	40	KHAB	
CC(=O)Oc1c(I)cc(Br)cc1/C=c1/sc2nc3ccccc3n2c1=O	408916973	JVIFBHNMODFWCA-VIZOYTHASA-N	541.164	3.749	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C3\C(=O)Nc4ccc(C)cc43)c2=O)=N1	409117280	OBEGYUXQCOAARC-RKKARLDVSA-N	512.616	3.566	0	40	KHAB	
CCOc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)cc1	409168288	MGOYALRWCGTMEJ-HXUWFJFHSA-N	531.565	3.501	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	409192154	VAKVIRRPDYXOEU-OCEWKHMESA-N	558.612	3.854	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1OC	409195989	LZRWOXDFJKDWQZ-DZZSIBQASA-N	530.393	3.778	0	40	KHAB	
CCCCCC(=O)N1CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(=O)c2ccccc2F)C[C@H]1CC(C)C	643586346	PJZXBBOQCXLQKG-WKZNCHQYSA-N	538.701	3.639	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CCCC2	1917157	UHKPINNNQJEJOW-IBGZPJMESA-N	526.611	3.996	0	40	KHAB	
O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1	3144297	FIPHJEILEYGAEP-UIOOFZCWSA-N	538.560	3.501	0	40	KHAB	
COc1cc(C(=O)OCn2nnc3ccccc3c2=O)ccc1OCC(=O)Nc1ccccc1C(F)(F)F	3286720	LXSKUVFBLBIUPW-UHFFFAOYSA-N	528.443	3.651	0	40	KHAB	
CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21	3765524	ZZTNMEOCMDQRTQ-IMRQLAEWSA-N	555.660	3.907	0	40	KHAB	
CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)NC3(C)C)cc1	4177759	SNBIIARGJJFOFJ-UHFFFAOYSA-N	506.694	3.679	0	40	KHAB	
OC[C@@H]1O[C@@H]2O[C@](c3ccccc3)(c3ccc(OCc4ccccc4)nc3OCc3ccccc3)O[C@H]2[C@@H]1O	4826277	XSNLWGCWIZAZCT-LIUKAWEGSA-N	527.573	3.934	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1	6601470	RYNCZPYLCVWSSM-QHCPKHFHSA-N	533.610	3.516	0	40	KHAB	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2CCCN21	35843206	MYUKAGCSYARXIH-ZHSNQQFMSA-N	500.780	3.842	0	40	KHAB	
COCc1nn2c(nnc3c(=O)n(NC(=O)COc4cccc5ccccc45)ccc32)c1-c1ccccc1	40391274	OCPDJZSMHDKBJU-UHFFFAOYSA-N	506.522	3.555	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cc(Cl)cc(Cl)c4)[nH]c(=O)c32)cc1	40399460	UEFWCQMVJSKYDQ-INIZCTEOSA-N	501.330	3.843	0	40	KHAB	
CCc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3cccs3)c(=O)c3ccccc32)cc1	45899015	ICALHZYJTZGKTM-UHFFFAOYSA-N	518.639	3.913	0	40	KHAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	70665985	HLBDEIQKPVIENA-KRZJEZTLSA-N	602.976	3.575	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@@H]1c1ccc(OC)cc1	100262644	YYXZFVJLWXSDHC-KZIRBZLESA-N	519.442	3.631	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(F)cc2)cc1OC	100414170	WIXUIIAETBLLRV-HFZDXXHNSA-N	555.628	3.704	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2N2CCN(C(=O)COc3ccccc3F)CC2)cc1	101793475	VYYKVNXFZYHUNZ-UHFFFAOYSA-N	525.558	3.943	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCCc3nccs3)c(=O)cc1[C@@H](NC(C)=O)CC2	108451613	KQQOJZLJDLIGMH-QFIPXVFZSA-N	580.707	3.871	0	40	KHAB	biogenic
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222455771	SKONVPLWTVDDMO-QFIPXVFZSA-N	553.681	3.679	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)cc2)cc1	222674664	QQTMHLJWBFSCNO-UHFFFAOYSA-N	507.612	3.978	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1	222942984	AMNIHAUIJPXQKV-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223060778	OGJSXSHCVOXXNR-MRXNPFEDSA-N	589.350	3.839	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223420063	UJNJLUYYCLPGQL-NRFANRHFSA-N	512.047	3.967	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224450903	APKWCXPVERKEOU-NRFANRHFSA-N	530.474	3.712	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224578649	HCSHYTVAJJSAIF-AREMUKBSSA-N	581.691	3.605	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224862232	UWYPDVYMVDEPPN-VWLOTQADSA-N	586.110	3.999	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(Cl)cc1)c1ccc(Br)cc1F	224893292	CVBFMGFJVVQSMJ-UHFFFAOYSA-N	507.809	3.983	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225190142	JYZSATCEKLKPEE-RUZDIDTESA-N	517.692	3.883	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225264637	SGLFZBAPCFRXLX-OAQYLSRUSA-N	512.047	3.887	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225296869	FMNUYGHNJFKHKT-HXUWFJFHSA-N	558.484	3.822	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225558745	YWWYOAZBKCWZEW-RUZDIDTESA-N	572.525	3.910	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260902228	VEZAWWOFLCKASN-LJQANCHMSA-N	538.508	3.774	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260983314	BLJQRHXQMNDTRB-MSOLQXFVSA-N	584.533	3.564	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCc2ccc(OC)c(OC)c2)cc1C	408554108	ZGWDPRMOLYUICN-UHFFFAOYSA-N	526.655	3.613	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	408602629	AHDMPJXKPGXSLL-UHFFFAOYSA-N	530.986	3.743	0	40	KHAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1	408636001	OFBKWXYUOXLYMX-UHFFFAOYSA-N	521.683	3.996	0	40	KHAB	
CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)cc1	408650161	AVBWKURIOJZWJW-AWEZNQCLSA-N	523.767	3.814	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1OC	408695729	UKQKKZGSHVNLAH-FQEVSTJZSA-N	557.694	3.777	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)c(OC(C)=O)c(OCC)c4)c(=O)n32)cc1OCC	408934089	CODGVBPQJZYVKW-JMROEOJKSA-N	692.528	3.744	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409104807	FQYTZXKKJIFJQT-DJTCXORXSA-N	630.561	3.901	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1	409138542	DLVAYYANKWRNIR-FYJGNVAPSA-N	651.479	3.521	0	40	KHAB	
COCCCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)C1=O	409229609	RUYRRLMNRUDQIG-KPKJPENVSA-N	509.172	3.748	0	40	KHAB	
CCOCCCNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1	409324873	WAQQMVIJLRQSSP-UHFFFAOYSA-N	503.846	3.836	0	40	KHAB	
CCc1ccccc1NC(=O)[C@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)[C@@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)C(=O)O	409384514	CKOZAIUOIRAPQK-VSGBNLITSA-N	637.594	3.591	0	40	KHAB	
COc1cc(CN2CCC3(CCCCNC(=O)c4ccccc4OC[C@@H](C)NC3=O)CC2)cc2c1OCO2	643566238	FGRFTOUPSOPBSH-HXUWFJFHSA-N	523.630	3.504	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)C2(CC=CC[C@@H]3COCC[C@@H]3NC1=O)CCN(CC(=O)N1CCC(Cc3ccccc3)CC1)CC2	1615123021	BVBRLYSUUDSFKC-AYQJTBPPSA-N	592.825	3.952	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1ccccc1Cl	2688288	MWGMOGQWJSIOBB-XQJRBFNUSA-N	561.841	3.749	0	40	KHAB	
CC(C)[C@@H](NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1)C(=O)O	8934141	PUZXFVZVCKXPAJ-LRFDDAOPSA-N	514.170	3.801	0	40	KHAB	
O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	12630958	UPFOCKPTPJBXIR-MHZLTWQESA-N	525.646	3.569	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)Cc3nnnn3Cc3ccco3)cc2c1	13494232	LRFIRZDFSQTLGC-UHFFFAOYSA-N	500.559	3.766	0	40	KHAB	
Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	15959790	RBSVJJVZWFLJPK-CHCBTGSZSA-N	515.997	3.560	0	40	KHAB	biogenic
Cc1ccc(Cn2c3cc(=O)n(CCCN4CCOCC4)c(C)c3c(=O)n2-c2nc3ccccc3s2)cc1	19944057	SDYDERKEOSPKDV-UHFFFAOYSA-N	529.666	3.951	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1	20234333	LSIIZVFJSKPKPO-UHFFFAOYSA-N	514.047	3.888	0	40	KHAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	57594466	HAPORNBDGHTWAH-VWLOTQADSA-N	518.593	3.683	0	40	KHAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1	59838856	DWPOPEBAAVLLLF-OAQYLSRUSA-N	584.160	3.630	0	40	KHAB	
CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cc(OC)c(OC)cc21	60264379	IAHORIFYCFEAIL-AUDDJOTCSA-N	533.672	3.669	0	40	KHAB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCC)=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(N)=O)cc3)c(=O)n21	97959546	XIUNKPXRIZDHFV-VJUHFWBYSA-N	597.693	3.589	0	40	KHAB	
CN(c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1)S(C)(=O)=O	100091231	IWSDTCKDUPCGJD-OAHLLOKOSA-N	534.487	3.570	0	40	KHAB	
COc1ccc(CCN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1OC	100284616	ASWCUTQTYBZZQN-AREMUKBSSA-N	591.665	3.723	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1	100335568	XAGZWWLVJDNXSX-WXVAWEFUSA-N	533.654	3.957	0	40	KHAB	
Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3n2C)cc1	100336590	LVBJYIKVTYPZPT-IADCTJSHSA-N	551.651	3.692	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(I)c1O	100341329	NLAPHYKJJMIHDL-XDHOZWIPSA-N	595.415	3.517	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NC4CCCCC4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NCc2ccccc2)cc1	100431120	SSUAGWZIDSHRDB-WBCWGIBUSA-N	557.691	3.544	0	40	KHAB	
COc1cc(/C=C/C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)cc(OC)c1OC	101036374	VZSNMABSPINKFK-QPJJXVBHSA-N	545.595	3.777	0	40	KHAB	
Cc1ccc(C)c(N2CCN(CCCNC(=O)CCc3nnc4n(CC(C)C)c(=O)c5ccccc5n34)CC2)c1	101533229	PGNXUOZWELZASO-UHFFFAOYSA-N	543.716	3.578	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1	103531797	IHDOVVNBQYMCSF-SQRAXXTESA-N	552.562	3.651	0	40	KHAB	
O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc(I)cc1	105317774	YPAUKEYLAYJVCB-UHFFFAOYSA-N	560.417	3.973	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105497209	RROUIMPTFVCSDS-ZGOFBEGVSA-N	544.629	3.977	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	105500466	FAAVABSBJBSPBW-QFDNUGPTSA-N	542.613	3.731	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	111460957	ZMVDKVWZTLMJPB-QJWUKVPRSA-N	603.491	3.595	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1	222878255	LYGNXVVBNWZTIZ-FQEVSTJZSA-N	558.498	3.850	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	222932481	AARKCCNEIQLXJB-DEOSSOPVSA-N	511.619	3.883	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223023126	CEZLTUJKMYJRTC-GOSISDBHSA-N	512.047	3.887	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223043145	IZQPDUBCJVYXSI-INIZCTEOSA-N	528.046	3.586	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223196797	RQPQLVRPCDCQFP-HHHXNRCGSA-N	551.709	3.854	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223209974	MAWIHVVXWNADOJ-HSZRJFAPSA-N	545.702	3.644	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	223384823	CKWHAMIPZRAMLF-AREMUKBSSA-N	583.707	3.770	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223773992	CAPDFYFRWRWSHM-OAQYLSRUSA-N	538.066	3.558	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223812217	VIGMDZURSMBQRF-XMMPIXPASA-N	521.655	3.714	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223891143	SPARKYXSBYCHRH-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224299769	DUWVOESZUWZDLC-QFIPXVFZSA-N	583.682	3.982	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224344525	PCPGLGFQARHUDR-SANMLTNESA-N	543.636	3.897	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224478891	GCXFGDHCNXLIMR-QFIPXVFZSA-N	517.692	3.739	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225123851	XNOHFWNZRYKYKT-DEOSSOPVSA-N	516.708	3.558	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225506699	OULACUKOBGRTNH-RUZDIDTESA-N	528.074	3.801	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225544751	NGMLRJZROFRQLG-UKILVPOCSA-N	530.735	3.947	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225607890	RGSIOVYPUFASFV-MRXNPFEDSA-N	547.480	3.687	0	40	KHAB	
CCN(CC(=O)N1CCc2cc(Br)ccc21)S(=O)(=O)c1ccc(Br)cc1	226054208	QXUDIWKAHGBJSE-UHFFFAOYSA-N	502.228	3.812	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1Cl	260734221	GWYLFELOJWFJMM-HHHXNRCGSA-N	586.110	3.902	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260959581	GVJYTSSOCFBRCL-HXUWFJFHSA-N	503.640	3.685	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	260977168	NKGOHEXOPKVTTP-OFNKIYASSA-N	531.675	3.602	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC)c(I)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408828867	MKRYQSHWEBIRHW-ZKZBLMLZSA-N	676.529	3.742	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3OC)c(=O)n2[C@H]1c1ccc(OCC)cc1	408832944	SHGBQLIGRMIDOM-VZIOXZNFSA-N	634.492	3.819	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccccc1F	408927508	WEHCSAXCWYPFIA-UHFFFAOYSA-N	556.435	3.794	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccccc1	409017253	LSKLFKBEWOWKNJ-UDXPDXITSA-N	562.651	3.926	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(C)c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409041715	VHXOLPHYRJISJZ-SFKHYTNKSA-N	603.697	3.549	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Cc2ccccc2Cl)cc1	409063074	GNMOMHLZTGUTAQ-UHFFFAOYSA-N	556.084	3.912	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1	409080991	OSDUXDGEWLNUKF-JEYMYLTASA-N	659.555	3.910	0	40	KHAB	
COc1ccc(Cl)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3\C(=O)N(C(C)C)c4ccccc43)c(=O)n21	409142462	DGBJXOGGZYUTQB-MYXKAAJQSA-N	566.079	3.974	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccccc1OC	409145671	RKMXTUVDWVBHTI-QQYUXEJHSA-N	609.546	3.611	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2=O)=N1	409164062	BZNJRGRWWLEGRP-XCQFLATRSA-N	617.731	3.687	0	40	KHAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)cc1	409175597	SQFPJTIOAVHXKR-UHFFFAOYSA-N	508.629	3.537	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc(Br)c1OCC(=O)OC	409204126	BQFWQTYOHZPIPS-HMAPJEAMSA-N	634.505	3.911	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)Nc2cccc(Br)c2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409383334	WERDIXYUVIQLQE-IZZNHLLZSA-N	688.436	3.791	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3ncccn3)CCCN(C(C)=O)c3ccccc3C2)cc1CN1CCCC1	643555182	VJUMNEFZLUUFOB-UHFFFAOYSA-N	542.684	3.987	0	40	KHAB	
COC(=O)c1c(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)sc2c1[C@H](C(=O)OC)CC2	951150	CQVVFSWFSDOODX-QGZVFWFLSA-N	504.520	3.790	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O	1375329	ONNBHTNGEUJIJW-VWLOTQADSA-N	502.619	3.891	0	40	KHAB	
Cc1cn([C@@H]2C[C@H](OC(=O)c3ccc(Cl)cc3)[C@H](COC(=O)c3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	5767830	ZAKKKLNPSKOUDL-UFYCRDLUSA-N	519.337	3.522	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1cccs1	8400212	KDCOOHRZUSNOOX-YJADQXIJSA-N	534.615	3.906	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)c2ccc(C)cc2)cc1	10007633	YYGNIQJBALLAOO-UHFFFAOYSA-N	509.628	3.556	0	40	KHAB	
Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(CC(=O)NC2CCCC2)c2cccc(C(F)(F)F)c2)cc1	12472937	GQJCTJQUFUDQIV-PSXMRANNSA-N	523.577	3.793	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C(=O)O)C(C)C	12883316	CHNINZUPRUGESY-NNWRFLSQSA-N	517.667	3.712	0	40	KHAB	biogenic
Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]2CCCN21	16000454	PESJDMASHKWDJY-DDOIHHOZSA-N	500.780	3.842	0	40	KHAB	
CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	56870983	QZJJDOYZVRUEDY-LNXYTDHVSA-N	560.728	3.723	0	40	KHAB	biogenic,in-vitro
CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	97981494	ULGIREWYKATLOU-UHFFFAOYSA-N	549.621	3.815	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2cccc(OC)c2OC)cc1	100337060	FXGSXTINNZYVFZ-DFHRPNOPSA-N	559.623	3.527	0	40	KHAB	
COC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OC)c(COc4ccccc4C)c3)c(=O)n12	103256511	JWEQRJSCTFBRSI-RIBDMINXSA-N	556.640	3.755	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Br)o3)c(=O)n2[C@@H]1c1ccccc1	103904674	WBTVWRASQJJHGN-IUYQLWOBSA-N	552.244	3.916	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	223395244	OPADFSFPXANLST-RUZDIDTESA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223514321	KPDWOLUFHYUEMS-VWLOTQADSA-N	572.525	3.991	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	223645515	XVWOIGFAKKYOPU-QFIPXVFZSA-N	533.691	3.582	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223793847	TTZCLHHGCOWTPT-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223877822	QIQUMIOKKAMHJD-KRWDZBQOSA-N	510.031	3.721	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O	224035422	HKFXCUAFDVLWEK-LJQANCHMSA-N	509.628	3.691	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224339970	GCGASBLFHVRPIG-QHCPKHFHSA-N	566.120	3.989	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224344641	HDIVLRVIUQEOFZ-MRXNPFEDSA-N	540.469	3.718	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224417149	YGRGOJKTLAWMNU-INIZCTEOSA-N	540.469	3.718	0	40	KHAB	
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1cccc(CN2CCCCC2)c1	224665141	PALRXJREQHENDR-UHFFFAOYSA-N	535.666	3.955	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224701076	VKZIYIRKMDOFHE-LJQANCHMSA-N	538.508	3.792	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225115132	GGOAVTKLLZQUII-QFIPXVFZSA-N	524.083	3.757	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	225453974	KDHGHSCEYOBFGU-ZDUSSCGKSA-N	551.290	3.685	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	225756924	IQGCVKCVLDKQJY-ZJSXRUAMSA-N	517.692	3.800	0	40	KHAB	
COc1cccc(N(CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)c1	226058677	YEWPDGYBJBFSNY-UHFFFAOYSA-N	558.653	3.892	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC1CCCCC1	260804902	QJZCQEMJVJWEQQ-OAQYLSRUSA-N	532.682	3.613	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](CC)C(=O)NC)S(C)(=O)=O	260858349	OCYZQXBUINYOCK-LJQANCHMSA-N	530.474	3.712	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl	260875013	BKUFOJBZWJAAFE-GOSISDBHSA-N	524.083	3.755	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	260900701	DTJRTBWSSJCFMK-GGAORHGYSA-N	517.692	3.964	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260964095	LLWFMCXMCLWLPQ-OALUTQOASA-N	524.083	3.755	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	261016129	VIWYFAPEYOPPRC-JPYJTQIMSA-N	524.083	3.837	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccc(OC)cc3)n[nH]2)c(C(=O)OCC)c1C	408545042	OBMSNBWVOGKIDN-UHFFFAOYSA-N	504.590	3.934	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1C(=O)N1CCOCC1	408693064	DZPDHXBKNUSKMT-UHFFFAOYSA-N	610.508	3.532	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408830478	GCPONXJPEMBAHT-QCHPHUCNSA-N	585.476	3.803	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC(=O)OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408936252	HIRPOBAREXOIOS-ZKZBLMLZSA-N	659.555	3.908	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1Cl	409030059	BXUDAGNDIPTJKR-UIFFJVJYSA-N	707.585	3.998	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409377075	GBUJHORGDQGBMG-IZZNHLLZSA-N	643.985	3.682	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)[C@H](OC(=O)c1cccc(C)c1)[C@@H](OC(=O)c1cccc(C)c1)C(=O)O	409378275	OLQVKTCEFGYOFG-DHIUTWEWSA-N	519.506	3.564	0	40	KHAB	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2OC)c(OC)c1	575426230	OZYNUZZMZSXPKW-LOYHVIPDSA-N	730.883	3.969	0	40	KHAB	
Cc1nccc([C@@]2(C)CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)C2)n1	643558521	OCQZYKZMTWJYSF-PMERELPUSA-N	533.717	3.669	0	40	KHAB	
CC(C)N1CCN(C(=O)c2ccc3c(c2)Cc2cccc(c2)CN(C2CCOCC2)CCOCCO3)CC1	2037949549	YEVSNYSCCLVJLB-UHFFFAOYSA-N	521.702	3.834	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC2CC2)N(C(=O)Cn2nnc(-c3cccs3)n2)c2cnc3ccccc3c2)o1	1337578	CXPABSLDXDOLLK-XMMPIXPASA-N	513.583	3.904	0	40	KHAB	
COc1ccccc1-c1nc2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc4c(c3)OCCO4)c(=O)n2n1	3637422	JCECEWIDSPWSNI-XYGWBWBKSA-N	535.585	3.998	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1	6601296	VEZJKVKZLSBAQU-QHCPKHFHSA-N	521.643	3.978	0	40	KHAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2cc(C)ccc21	9726430	XZSOPVAIXTUMCU-SDORMZKBSA-N	515.657	3.592	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)c(C)c1	12474182	RGXBFLJIQCRELE-HSZRJFAPSA-N	521.643	3.984	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1	12711078	VTBZKOZEGVIGGM-HSZRJFAPSA-N	521.643	3.978	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(F)cc1)Cc1cc2cc(OCC)ccc2[nH]c1=O	13495077	XIRKDYVDQYUNKU-XMMPIXPASA-N	522.581	3.769	0	40	KHAB	
O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cc(I)ccc1Cl	16401479	OJEVPWTYWYTSDV-UHFFFAOYSA-N	515.804	3.904	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	19856958	SBMLBTBBDVYANH-UHFFFAOYSA-N	507.612	3.507	0	40	KHAB	
Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)cc12	19940878	GCZFBBOBQOYWQP-RUZDIDTESA-N	515.618	3.777	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1C	22247289	QDMWIPQBATUEPQ-CWBDRXANSA-N	533.694	3.751	0	40	KHAB	
CC(C)(C)c1ccc(OC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1	22853662	OCAABPNUDJEPCV-DEOSSOPVSA-N	515.654	3.791	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2cc(C)cc(C)c2)cc1OC	38145960	CAYQIYUOKHCZEQ-LXFBAYGMSA-N	549.624	3.713	0	40	KHAB	
O=C(NCCCN1CCc2ccccc21)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	44886184	IDPSKSLKBYRZQW-UHFFFAOYSA-N	520.493	3.560	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1Cl	100284331	ZMJCVLFNAYSODG-UTKZUKDTSA-N	546.024	3.608	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1	100324386	AMENAKLCDAWUPU-DEOSSOPVSA-N	547.612	3.985	0	40	KHAB	
Cc1c(NC(=O)[C@@H](C)OC(=O)C[C@H]2c3ccccc3CCN2S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	103098420	SGMPTWZLLVJLHO-AMGIVPHBSA-N	588.686	3.733	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3cc(C)n(C)n3)c(=O)cc1[C@@H](NC(C)=O)CC2	108449870	BUZQBMXPPMRXOL-QFIPXVFZSA-N	563.655	3.736	0	40	KHAB	biogenic
CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5ccccc5n4)c(C)oc3c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	150423797	AQHSLNROTRXCJZ-JUMDDWNOSA-N	633.606	3.779	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(Cl)c2)cc1	216126361	ISPLWLUDWBTIGZ-UHFFFAOYSA-N	550.058	3.722	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222561190	ITNWSTMKHTZYIG-DEOSSOPVSA-N	562.063	3.640	0	40	KHAB	
Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21	222776805	XOFROBCYAKKZHH-PMERELPUSA-N	585.682	3.963	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	223124310	HDJBJONTABKWSP-LJQANCHMSA-N	500.448	3.621	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223627136	KCZPXKYPGXYYAG-HSZRJFAPSA-N	517.692	3.802	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223777650	QAJDFFSOYDQOPI-UHFFFAOYSA-N	528.627	3.801	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223849556	AMIALGUTAUELLE-NRFANRHFSA-N	571.671	3.982	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224003383	ZMRLPHMIOLMVDX-VWLOTQADSA-N	517.692	3.802	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224184664	MTMUOXZOJHWOJL-VWLOTQADSA-N	557.713	3.789	0	40	KHAB	
COc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1OC	224502713	YUGBZMCBPYYBOX-HSZRJFAPSA-N	502.976	3.630	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	224618662	RRGIVGKEAILIMY-XMMPIXPASA-N	501.693	3.736	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224624215	VVJKAHPDNYSWQX-SANMLTNESA-N	527.687	3.564	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224716041	BOGNLMWIJKFFBQ-HSZRJFAPSA-N	524.083	3.694	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	224799283	YOJRGAAJINJPEK-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225179642	CLUGFJWKUCEZNF-KRWDZBQOSA-N	542.471	3.688	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225196117	XSZMYWQWHCHFDI-FQEVSTJZSA-N	521.655	3.714	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1	225216233	DPKDFGHFOXEJRI-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225366579	ULPNHAOMENCKHO-XMMPIXPASA-N	529.703	3.760	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225604672	GYKMCPDQFBRRQF-OAHLLOKOSA-N	518.438	3.840	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260892180	CZVZTXVOIQGHIN-RTWAWAEBSA-N	531.675	3.602	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(CN4CCCC4)cc3)Oc3ccc(C)cc32)cc1	260892467	YXQRMXYPIOILTI-MUUNZHRXSA-N	535.666	3.872	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260909266	FRKWAGYXGJDONO-GCJKJVERSA-N	552.093	3.599	0	40	KHAB	
Cc1cc(NC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)no1	408670677	YFUFJGYRKDKUSX-QDAIJGRMSA-N	524.404	4.539	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3Br)c(=O)n2[C@H]1c1cccs1	408778589	HWTDIPBHBZSCEM-XGHXRCDJSA-N	519.442	3.631	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC(=O)OC)c(Br)c4)c(=O)n32)cc1OCC	408934695	MEVPKMAJTDFOEE-ZYDFGXJWSA-N	665.946	3.783	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)cc(OC)c4OCC)c(=O)n32)cc1OCC	408955627	YPULEWSNSOHZEB-JDQXFBDKSA-N	664.518	3.827	0	40	KHAB	
CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n21	408971872	REDVCMCLZPESTO-QFVBLGFASA-N	587.492	3.595	0	40	KHAB	
CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3Br)c(=O)n21	409012167	HWGLSOGOUPPEIK-AQIZGWBQSA-N	647.544	3.612	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(OC)c(OC)cc4OC)c(=O)n32)cc1	409034364	NPNCZAIJSVTWCX-KEQCBNTKSA-N	552.649	3.611	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)ccc1OCC(=O)O	409153510	LHQWHCGVCIVEES-RQZCQDPDSA-N	521.345	3.596	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC	409158170	WTLPDTQJBIUVIQ-KUSDHMTMSA-N	611.768	3.689	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1Cl)C(=O)NCc1ccccn1)c1ccccc1Cl	409381450	GZXMQWBHHNVOHF-UXHICEINSA-N	517.321	3.540	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1Cl)C(=O)NCc1ccco1)c1ccccc1Cl	409384658	DLLQQSHZXHNJBU-OALUTQOASA-N	506.294	3.738	0	40	KHAB	
COc1cc(CN2CCOC[C@@](O)(COc3cccc(C)c3)C2)ccc1OCCCN1CCCCCC1=O	585279710	FYQLBDVRLZLCQC-SSEXGKCCSA-N	526.674	3.817	0	40	KHAB	
CC(C)C(=O)N1CCCCCCCN(C(=O)COc2ccc(S(N)(=O)=O)cc2)Cc2ccccc21	643588040	UTGOSZZYBBUQLE-UHFFFAOYSA-N	501.649	3.695	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)S(C)(=O)=O)c(OC)c1	659869	UGYRKMOMDIXZTG-UHFFFAOYSA-N	598.497	3.672	0	40	KHAB	
O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc(Br)cc1	941754	YFHIISDPZXWIEL-OAQYLSRUSA-N	507.340	3.838	0	40	KHAB	
COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O	1221856	MXVMJCPCVCKEOP-UHFFFAOYSA-N	522.579	3.723	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)Cc2nnnn2C2CCCC2)cc1	1373760	FEPDRFUQCLQIFM-UHFFFAOYSA-N	502.575	3.612	0	40	KHAB	
COC(=O)C1=c2s/c(=C\c3ccccc3Cl)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@H]1c1ccccc1Cl	1831313	UBLWCDAJJIWHCH-GYZZIOIESA-N	599.517	3.725	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2162710	TVDCQWPRXGPIFZ-QFDNUGPTSA-N	540.597	3.673	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)sc(Cc2ccc3c(c2)OCO3)c1C	2656754	SOBGHMVMDFIWOV-NDEPHWFRSA-N	549.605	3.958	0	40	KHAB	
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C2=O	3376184	GCIKWWYATRGUIK-GTJPDFRWSA-N	503.905	3.977	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N(CC)CC)cc3)o2)cc1	6512043	DZCRLUCOURCNCR-UHFFFAOYSA-N	518.617	3.675	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c(OC)c1	6924548	VMUNOZIUPCBXHX-XMMPIXPASA-N	563.611	3.685	0	40	KHAB	
CCOC(=O)[C@@H]1CCCN(c2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccsc23)C1	8589518	NLSIJXOPVBMNOA-CYBMUJFWSA-N	550.460	3.714	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@H](C(=O)NC2CCCCC2)c2cccs2)c1N	12710938	WAKXAZWOTCQICX-IBGZPJMESA-N	501.609	3.862	0	40	KHAB	
O=C(CCc1cn(CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c2ccccc12)N1CCCCC1	20647255	MUBMSBXXLBLBMB-NDEPHWFRSA-N	516.642	3.528	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(Br)cc1	35006137	FYKAXCVEYZTAMO-CNSVBDKNSA-N	513.413	3.569	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1	38145839	NNOZJUWLDZSXEC-HNNXBMFYSA-N	541.548	3.635	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4c(F)cccc4Cl)CC3)cc2)n1	59852346	JGDYUEHHIBKWPB-UHFFFAOYSA-N	582.079	3.559	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)S(C)(=O)=O)cc1OC	59888430	LHEUEOOQCSYPMZ-UHFFFAOYSA-N	568.073	3.871	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	70705388	ZNUNINODJIXIFE-TUAOVVRQSA-N	554.990	3.914	0	40	KHAB	biogenic
Cn1c([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)nc2ccccc21	100338126	XSNJSNLPDCQKGW-SKCUWOTOSA-N	555.614	3.522	0	40	KHAB	
O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)Nc1ccc(Br)cc1F	101354080	BDLARLQZTZIZTM-UHFFFAOYSA-N	557.376	3.509	0	40	KHAB	
Cc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1	103054612	YACBRIGKBJSEQG-KRWDZBQOSA-N	588.042	3.727	0	40	KHAB	
COC(=O)[C@@H]1[C@]2(C)N=c3s/c(=C\c4ccc(-c5cccc(Cl)c5)o4)c(=O)n3[C@@H]3c4ccccc4O[C@]312	105262551	WQZCEPIOPJANHK-IICXEALCSA-N	518.978	3.567	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105497322	IMWXKAMLDQAALG-DKOMQPSQSA-N	601.475	3.503	0	40	KHAB	
C[C@H](NC(=O)COC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O)[C@H]1C[C@H]2CC[C@H]1C2	110563080	PWSIAHNJPUQWRA-ZKNHNOBHSA-N	507.008	3.944	0	40	KHAB	
O=C(COC(=O)c1ccc(N2C(=O)C[C@H](SC(=S)N3CCCCC3)C2=O)cc1)c1ccc2c(c1)OCO2	113562767	FHUMXZSXFPOAGV-QFIPXVFZSA-N	540.619	3.591	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222879722	XAIZUEUUBSYQDM-INIZCTEOSA-N	542.471	3.686	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223439372	NJAJXKYQMBZIRC-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	224107648	KIHKZOZPZWEEED-QFIPXVFZSA-N	529.703	3.760	0	40	KHAB	
CCc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)cc1	224370892	GNNJLRNRJVNEDV-UHFFFAOYSA-N	585.748	3.814	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(OCc2ccccc2)cc1	225037189	UMOWJQGIVJKLLH-UHFFFAOYSA-N	510.612	3.866	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225163482	VZAFMLWFQSDCGL-KRWDZBQOSA-N	514.475	3.948	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225223587	PDZYKCRLKNFRBG-ZWKOTPCHSA-N	512.047	3.886	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225595967	BFTSNFQWGLASIK-XMSQKQJNSA-N	554.109	3.845	0	40	KHAB	
S=C(NC[C@H]1CCCO1)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2Cc3ccccc3C2)n1	225908910	GYEZUMRGOTTYSR-XMMPIXPASA-N	515.687	3.789	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1	256055454	HQTXKEZHUQVVFB-HMAPJEAMSA-N	562.007	3.608	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCNc3ccnc4cc(Cl)ccc34)C2)cc1	260734372	HXJQKOGUNJBUPS-SFHVURJKSA-N	517.051	3.916	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260764587	UPIGADXKUZQJSQ-LJQANCHMSA-N	554.109	3.845	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260785176	LOUPGLJHJBCRLK-GOSISDBHSA-N	522.067	3.591	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	260869593	AUQJOAWTSMBOJO-RTWAWAEBSA-N	533.691	3.582	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	260959650	KWUYORADMWOKOT-PMACEKPBSA-N	521.655	3.713	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	260973331	MUQDVCCRBHXIPW-GOTSBHOMSA-N	595.718	3.994	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1	408585524	ZCZRFTNPNVHTKZ-JOCHJYFZSA-N	516.417	3.936	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C	408594713	AHCAZOYCQJRVRG-JOCHJYFZSA-N	525.631	3.951	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)N1CCN(c2ccccc2F)CC1	408635798	DSXJNNVAJHXJQM-UHFFFAOYSA-N	544.048	3.954	0	40	KHAB	
CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1OCC	409162357	UTDIFXTVCASLDA-XQNSMLJCSA-N	511.600	3.996	0	40	KHAB	
CCOC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OCC	409233842	HYXHLIUCHYEWTB-RGVLZGJSSA-N	574.428	3.884	0	40	KHAB	
Cc1ccc(F)cc1NC(=O)CN1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3	1615122735	AKAYVOONWWJCEK-WGHVJBFBSA-N	576.713	3.754	0	40	KHAB	
CCc1nccn1CCCOc1cc(CN2CC[C@H](O)[C@@](O)(COc3cccc(C)c3)C2)ccc1OC	2037942853	IDKAPSLQDGGANS-YTMVLYRLSA-N	509.647	3.608	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	970881	RANOSSAWJOCYBY-OWMRDYPQSA-N	501.402	3.887	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	1789556	GPMHIUWHJRNFJF-LWUPDDLQSA-N	504.608	3.847	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1	4121859	ORLGCRRYBKVFQG-UHFFFAOYSA-N	501.555	3.518	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1cccc(OC)c1)C(=O)c1snc(C(N)=O)c1N	6462069	YQFMHQQDDWFOPK-JOCHJYFZSA-N	539.658	3.530	0	40	KHAB	
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ccc(N(C)C)cc4)ccc3OCC)nc12	9327481	YDMZLVVDSLRXHI-UHFFFAOYSA-N	510.620	3.542	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3cccc4ccccc34)n2)cc1OC	12480840	JTZRDKQSCQETQU-UHFFFAOYSA-N	514.586	3.603	0	40	KHAB	
Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N(C)C	12537613	IJXLVNJDRDFBHZ-UHFFFAOYSA-N	514.987	3.925	0	40	KHAB	
COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1S(=O)(=O)NC1CCCC1	13096039	HMVWXPZLDAKOCE-UHFFFAOYSA-N	509.510	3.768	0	40	KHAB	
COc1ccc(CNC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1OC	22232890	CUCKQVLNBIFZLB-UHFFFAOYSA-N	502.564	3.504	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)cc2)cc1	44840772	QKLUFTOXJSHVFE-UHFFFAOYSA-N	515.613	3.732	0	40	KHAB	
Cc1ccc(CNC(=O)Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(Cl)ccc3Cl)c2=O)cc1	101319217	HGRNSMPWRPDBID-UHFFFAOYSA-N	531.421	3.795	0	40	KHAB	
COc1ccc([C@H](CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3OC)c2)N2CCOCC2)cc1	102999841	WPFIAMNWQNHRSZ-VWLOTQADSA-N	539.654	3.616	0	40	KHAB	
CCc1cccc(C)c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1	103101300	OSLCPTSVAZYEHT-UHFFFAOYSA-N	535.666	3.859	0	40	KHAB	
COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)c1	104142745	XDQUSFYHTMYCCS-WOHWVRMTSA-N	553.571	3.658	0	40	KHAB	
COc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)Nc4ccc(NC(C)=O)cc4)CC3=O)cc2)cc1	138614876	RQAOGGBGGQNPKU-IBGZPJMESA-N	517.538	3.981	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCC(C)CC4)ccc3C)cc2)n1	140140357	QRENVDJLLYQJLF-UHFFFAOYSA-N	543.671	3.567	0	40	KHAB	
Cc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(Cl)cc2)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	222778112	WZEBHXNGJVVEFU-QHCPKHFHSA-N	600.137	3.782	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl	222823206	OKAQOUVWHWYKOB-UHFFFAOYSA-N	564.085	3.668	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(F)cc2)C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1	222889232	HBUGHJTUQAYHMB-OAQYLSRUSA-N	567.683	3.941	0	40	KHAB	
COc1ccc(C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1S(=O)(=O)N1CCCCCC1	222925768	ZYOXHAIAEGSBPG-UHFFFAOYSA-N	506.621	3.558	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222957461	MQEMXCKJAJCPSH-NRFANRHFSA-N	571.671	3.900	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223029224	MOICOQJFLQYFPT-INIZCTEOSA-N	560.461	3.827	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223077951	JMZUQMPNAVFODV-LJAQVGFWSA-N	614.164	3.906	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223080068	FOPUMYGVLYTFGT-GOSISDBHSA-N	500.448	3.621	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223304043	QLFOIFKJXSVLPI-ATIYNZHBSA-N	547.677	3.776	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224115402	RDOVPMSYIRUUKT-QGZVFWFLSA-N	564.502	3.706	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224573284	XNWQMYLACFEFBO-QHCPKHFHSA-N	599.535	3.945	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224842842	WAQXZISEHOJUJL-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	225485866	CFWUZWKVVJCGIB-UHFFFAOYSA-N	509.603	3.838	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225531309	VZSGMKLCMJCOLL-VWLOTQADSA-N	528.074	3.801	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225556204	ZEQFQLIUKOGLGY-RUZDIDTESA-N	572.525	3.910	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)Cc2ccc(Cl)cc2Cl)cc1	226028032	HGOCONFLUVCZIG-UHFFFAOYSA-N	528.487	3.828	0	40	KHAB	
CC(C)CCCC[C@H](CC(=O)N[C@H](CO)C(=O)O)OC(=O)C[C@@H](CCC(C)C)OC(=O)C[C@@H](O)CCC(C)C	230139971	MWZPHNZNPKKSEI-ZYQDXHPFSA-N	559.741	3.992	0	40	KHAB	biogenic,in-vitro
CC(=O)OC[C@]12[C@H](OC(C)=O)CC[C@@H](C)[C@@]13C[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)C(C)(C)O3	253399242	IQDZWOJJMIPGTJ-JXCZEOOGSA-N	516.587	3.622	0	40	KHAB	biogenic,in-vitro
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc(OC(C)=O)cc1)N1C=Cc3ccccc3[C@@H]21	253487339	IWTMICZIXKDPOQ-YYGZZXRFSA-N	536.540	3.797	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260934059	XQEUPOCIDSYOSR-LJQANCHMSA-N	524.083	3.613	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	261026387	WQCOKYWBVMOAAN-MSOLQXFVSA-N	554.507	3.556	0	40	KHAB	
CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1	408545314	KFIZRNSRHAIMME-UHFFFAOYSA-N	524.418	3.874	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c2)CC1	408700690	KIDWAMIYPKSMJU-UHFFFAOYSA-N	526.080	3.797	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	408847132	LRYXUSICNUYHGF-ZGOFBEGVSA-N	564.660	3.910	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408906495	BZSOOMRGHKCARR-XPCGLTFESA-N	517.607	3.687	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409042851	XYGPZMVWPDOQTK-AXADVEHHSA-N	665.946	3.870	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409093087	XFXTXBPYUBVINU-XOBACGFXSA-N	587.492	3.977	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409101364	SUGHETPXKPFAAB-OXIKZWMZSA-N	527.646	3.971	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1	409144260	OKAMPZYTRGOECB-UDWIEESQSA-N	591.436	3.630	0	40	KHAB	
COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O	409176269	ZNUCWCREUSELDQ-RQZCQDPDSA-N	523.336	3.815	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409193039	HKEDGPYQKNASCM-JBCNATCCSA-N	586.895	3.951	0	40	KHAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O	409231487	JINSMXNBGSPRTK-BUVRLJJBSA-N	516.529	3.937	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@H]1c1ccccc1OC	409271065	IQTRNLDKPCLSLL-HCWVEKLQSA-N	548.709	3.942	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1)OCCO3	919539	GXLDPBJWONRZGI-UHFFFAOYSA-N	524.526	3.558	0	40	KHAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCC(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1)N1CCCCC1	1327632	CKCMDKLKZBXZDT-UHFFFAOYSA-N	523.080	3.959	0	40	KHAB	
CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1)S(=O)(=O)c1cccs1	3457271	AOGPKUWIJLMYCC-UHFFFAOYSA-N	539.429	3.896	0	40	KHAB	aggregator
COc1ccc([C@@H]2C[C@H](CN(N(C)c3ncc(C(F)(F)F)cc3Cl)S(C)(=O)=O)ON2C)cc1	8857035	ODOCRHWNAJGZMM-AEFFLSMTSA-N	508.950	3.752	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1	9193732	PXQIDSRTHJQORV-ABYGYWHVSA-N	527.625	3.548	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	9553719	XCDMOFBFQNTJSR-CVMWMZFYSA-N	511.603	3.729	0	40	KHAB	
Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1	12480215	VYXDVVHYPRUKBX-WXVAWEFUSA-N	501.562	3.949	0	40	KHAB	
O=C(NCCCCCCNC(=O)N1CCN(c2ccc(F)cc2)CC1)N1CCN(c2ccc(F)cc2)CC1	19074969	GBGYPPBKSCUMHG-UHFFFAOYSA-N	528.648	3.889	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O	33936983	HRVFKZRFGRXQNO-NOZRDPDXSA-N	506.582	3.995	0	40	KHAB	
CCCC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O	70670160	IWRKIHCCVLZYGK-BUUDZMLXSA-N	555.672	3.966	0	40	KHAB	
Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)cc1	70686720	BHJYICFZGHLIDA-NSOVKSMOSA-N	576.738	3.977	0	40	KHAB	biogenic
CSCC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NCc1ccco1	70707528	OWXVMMAXNQCBSH-GNKBHMEESA-N	528.634	3.785	0	40	KHAB	biogenic
CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)cc1OC	97946264	PKYGDLHQEFGOFW-DQARITGZSA-N	594.686	3.776	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	100092869	VWGQYYHMKWTWDX-HSZRJFAPSA-N	546.985	3.739	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1Cl	100284328	ZMJCVLFNAYSODG-LAUBAEHRSA-N	546.024	3.608	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)c1	101385514	POZRZOQTBBSMDJ-APSVEGKFSA-N	526.980	3.998	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc3c2N=S=N3)CC1	103002303	XCLKQKCAFTZZOJ-NRFANRHFSA-N	537.667	3.660	0	40	KHAB	
COc1ccc(NC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1S(=O)(=O)N1CCOCC1	103027168	SYNKKZVWSYTHGY-QHCPKHFHSA-N	558.056	3.869	0	40	KHAB	
CCCCn1c(=O)c(CCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)nc2ccccc21	103128712	NYUYMBKPXPRNGJ-UHFFFAOYSA-N	568.696	3.794	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	103750748	GLDCGEXOXQKJJW-PZDOZLBDSA-N	527.440	3.878	0	40	KHAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	150423746	LLIDXSLTGXJBBQ-YOTWPPPCSA-N	647.427	3.684	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1	215966285	YWGVUYCEHFSTBZ-UHFFFAOYSA-N	557.694	3.931	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1	222402101	VLOIKSCRELUTOK-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222559443	LREMTYUQQKZVJX-XMMPIXPASA-N	576.488	3.740	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1	222807563	MDZYLSXNOSSLNO-SFHVURJKSA-N	548.036	3.846	0	40	KHAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)c(Cl)c1	222835293	PLYLDOMBVSLIQZ-UHFFFAOYSA-N	614.529	3.687	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	222851213	OTBSKRKHOBXTAA-ZDUSSCGKSA-N	536.865	3.585	0	40	KHAB	
COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223023625	IHNRMQNZYVJJBM-SSEXGKCCSA-N	577.747	3.806	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223166536	KNYWPKDDZRWZKV-MUUNZHRXSA-N	551.684	3.929	0	40	KHAB	
COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1OC	223463514	VVZUAAGLHWNUFN-PMERELPUSA-N	549.643	3.604	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	223519327	QEVZFIWMFGSNEZ-QCENPCRXSA-N	593.746	3.991	0	40	KHAB	
CN(C)C(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1	223604340	XOCRIPVLXYIOKY-UHFFFAOYSA-N	500.389	3.600	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224530833	ODLBKLGXNMUVJT-OAQYLSRUSA-N	530.474	3.712	0	40	KHAB	
COc1ccc(OCCNC(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)cc1	224566017	SFLZJFAYPPRPHX-UHFFFAOYSA-N	517.401	3.829	0	40	KHAB	
Cc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	224813689	FWNPGWKJOFYCJI-VJGNERBWSA-N	515.654	3.801	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(OC)cc4)c4ccc(C)cc4O3)ccc21	225110287	DFUJLQITTGYXEI-QHCPKHFHSA-N	539.635	3.995	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225150015	HEQJMFRGPQUBQN-JOCHJYFZSA-N	512.047	3.887	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	225360657	KBTCCVGJVYZYAX-NHCUHLMSSA-N	525.671	3.946	0	40	KHAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1	226015226	OSVHSBUPSMOOCP-UHFFFAOYSA-N	584.547	3.896	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)c1	260764524	UKQZFINXSNQAIW-JOCHJYFZSA-N	581.691	3.604	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1	408682373	XWAOBHDSUDOEKY-KRWDZBQOSA-N	505.643	3.588	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408770102	STDGYEDIYIZPRR-ZYDFGXJWSA-N	587.492	3.895	0	40	KHAB	
CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(F)cc2)C1=O	409013833	WEHZZISZZDLRBE-BXUJETTOSA-N	502.520	3.840	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Br)c1OCC(=O)OC	409251639	VFETYNYUGLLSJE-VCHYOVAHSA-N	503.349	3.801	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)Nc1ccccc1Br)c1ccccc1	409371617	XNEXMTQBJJHDSQ-PMACEKPBSA-N	512.312	3.923	0	40	KHAB	
CN(CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C)C(=O)COc1ccc(F)cc1	643559333	GPTZJYWHVFCBTC-VWLOTQADSA-N	527.637	3.995	0	40	KHAB	
O=C(COc1cccc(Cl)c1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578041	MHXFBYBHPWWFTE-RRPNLBNLSA-N	559.103	3.669	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1	906460	IUCULGPZFPLGQC-SANMLTNESA-N	532.576	3.910	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	2060474	KARUYJAXFJEJNA-DLBLZJNESA-N	504.608	3.631	0	40	KHAB	
CCN(CC)C(=O)CN1C(=O)[C@]2(N[C@H](Cc3c[nH]c4ccccc34)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21	2192610	NARPJTZOCATBAH-YADSSGSTSA-N	589.696	3.594	0	40	KHAB	
O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(F)cc3)N2C1=O)NCc1ccco1	2967604	LYHTUXOOSQSFEN-NRFANRHFSA-N	519.558	3.846	0	40	KHAB	
COc1ccc(Oc2c(I)cc(C[C@@H](NC(C)=O)C(=O)O)cc2I)cc1	4900796	BFCLKBBUOZJXOQ-MRXNPFEDSA-N	581.144	3.829	0	40	KHAB	
COC(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1	6239452	ROCRXTIGXLVQLZ-UHFFFAOYSA-N	528.608	3.785	0	40	KHAB	
O=C(CSc1nnnn1-c1ccccc1)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1	8437070	UGRKNJHFMSJWDX-UHFFFAOYSA-N	511.658	3.717	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	8437864	TVDCQWPRXGPIFZ-HTCWZNLXSA-N	540.597	3.673	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1	12473735	BCGZSVVCFYOIMP-HSZRJFAPSA-N	517.586	3.976	0	40	KHAB	
O=C(c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1)N1CCC(C(=O)N2CCCCC2)CC1	12565140	KHOBYTVKOMVSTJ-UHFFFAOYSA-N	530.735	3.716	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)NC(=O)N[C@@H]1c1ccco1	24013768	RFOYVUQOXFWKSM-JOCHJYFZSA-N	512.519	3.596	0	40	KHAB	
C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1C	33764648	ZHXBRWLETIDAPW-ACCUITESSA-N	507.616	3.850	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1	59652526	OKTHAQQVADXFOB-UHFFFAOYSA-N	544.029	3.655	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(F)cc2)cc1OC	100414168	WIXUIIAETBLLRV-LVXARBLLSA-N	555.628	3.704	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1cccs1	100814810	SDIHIJLDQSRKDT-WVWKGNOCSA-N	520.588	3.818	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1cccc2ccccc12	101357478	PGEPYTQGHDCUGF-LMSRTUJASA-N	514.603	3.969	0	40	KHAB	
Cn1cc(C(=O)N2CCC(Cc3ccccc3)CC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1	102920401	NPSFNGQDWSQUFP-UHFFFAOYSA-N	542.105	3.679	0	40	KHAB	
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c2ccccc2O1	222636074	OQFFEAIJLFTQEX-WJOKGBTCSA-N	599.709	3.740	0	40	KHAB	
Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)cc2)c1	222696194	XXMXOFHSILBQJT-UHFFFAOYSA-N	531.656	3.680	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222854362	VMQHNGGOXQNAKE-VWLOTQADSA-N	588.524	3.610	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1	222877898	GENUILPFHJDFTN-HXUWFJFHSA-N	514.047	3.741	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NCc2ccccc2)cc1	222945368	LKHLRAIXEFCFFD-QFIPXVFZSA-N	537.682	3.660	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223001955	KLSQRXVCBDTVQL-HNNXBMFYSA-N	575.323	3.531	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223585372	ATGILLRRQVTYQY-DEOSSOPVSA-N	598.519	3.760	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223617777	UXZCZJQEYIWCGY-NRFANRHFSA-N	569.655	3.654	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	223793474	OVQCEJZJOJCJCI-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	224068320	WMGNXUPYKZTPDM-MRXNPFEDSA-N	534.000	3.721	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224417097	YGRGOJKTLAWMNU-MRXNPFEDSA-N	540.469	3.718	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224806347	TWUXEPDGNCPRBX-IBGZPJMESA-N	564.104	3.743	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224888321	CVIQZXLWSSKUEO-DEOSSOPVSA-N	517.692	3.658	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	225220362	URQKSJMGBUDIKM-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225334664	PUTBKVSZFMAKRX-RUZDIDTESA-N	575.728	3.735	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCCNc3ccnc4cc(Cl)ccc34)CC2)c1	226079621	MNCQBRNVXIGDPY-UHFFFAOYSA-N	533.050	3.534	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260868980	JRNNNAAMHDSWGD-LJQANCHMSA-N	538.508	3.774	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260911411	FSJIDUARAOZVOR-VWNXMTODSA-N	516.708	3.638	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260978342	NPSQSKZMJNZBBF-UWJYYQICSA-N	542.073	3.976	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	260999038	RGJJBKOIQNBKGG-VXKWHMMOSA-N	517.692	3.882	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)c1	408575302	UCSQNVRIVJEEEG-UHFFFAOYSA-N	600.333	3.885	0	40	KHAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)cc(C(=O)OC)c1	408583788	KFAMSMHCBBFTDY-UHFFFAOYSA-N	526.567	3.695	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1cccc2ccccc12	408650538	BLQSOAKWRCPILN-MRXNPFEDSA-N	500.338	3.822	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3C)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	408851120	IOPLUWAKFBXUOY-GJFKPFFXSA-N	506.624	3.903	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cccc(Br)c4)c(=O)n32)cc1OCC	408936351	PGBCFFPWQGSFQF-BYUJNSPJSA-N	543.439	3.578	0	40	KHAB	
C[C@@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	409025530	WRROSFWHMKEMFX-NRFANRHFSA-N	537.638	3.707	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409169051	OKXWIWCFCGMOSS-YIECNSLDSA-N	684.609	3.969	0	40	KHAB	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1	575426134	NCZHNOKPJDCOTQ-MEKGRNQZSA-N	670.831	3.951	0	40	KHAB	
Cc1cccc(C)c1NC(=O)CN1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3	1615127509	QMIDPDSWJKXNSR-SSBOKUKZSA-N	572.750	3.923	0	40	KHAB	
CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CN3CCN(C)CC3)Cc3ccccc31)N2CCC(C)C	2037942965	SXYNTXRIMJUSAS-SXOMAYOGSA-N	511.755	3.679	0	40	KHAB	
COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c2cc1OC	1373713	AKPKJJZSYGDRQV-UHFFFAOYSA-N	554.607	3.706	0	40	KHAB	
COc1cccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc(OCC(=O)O)cc5)c(=O)n42)c2ccccc2CC3)c1	2373380	OZSYAFJGTUQOHM-ZUCAMLDZSA-N	524.598	3.791	0	40	KHAB	
C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c(-c2ccccc2)n(C)c2ccccc12	3315222	UXPTVTYJRPWNES-GKVSMKOHSA-N	541.025	3.953	0	40	KHAB	
O=C(O)[C@H]1Cc2c([nH]c3cc(-c4ccc5c6c([nH]c5c4)[C@H]4CCC(=O)N4[C@@H](C(=O)O)C6)ccc23)[C@@H]2CCC(=O)N21	4273443	SLJZXEUQNITRKF-UEQSERJNSA-N	538.560	3.662	0	40	KHAB	
COc1ccc(-n2c(SCC(N)=O)nnc2-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1	6088912	HRSFDQNSUBSZJM-UHFFFAOYSA-N	509.613	3.630	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cc(C)ccc4C)CC3)cc2c1	6133939	IERQTCMRQZGBAQ-CUBQBAPOSA-N	543.672	3.621	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC(C)(C)C)c3ccc(O)cc3)n2)cc1	9193439	FAKVLWMVZBEPOZ-DEOSSOPVSA-N	502.575	3.632	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Cl)c3C)S(C)(=O)=O)cc2)c1	59888244	KROHTSIJAMMFMR-UHFFFAOYSA-N	568.073	3.871	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1	70700480	KFGYFUABRHPIOH-CHCBTGSZSA-N	526.980	3.998	0	40	KHAB	biogenic
O=C(Nc1ccc2[nH]c(=O)oc2c1)c1csc(N2CCN(C(=O)OCc3ccc(Cl)cc3)CC2)n1	91297388	KHGZPKKPXUKXFB-UHFFFAOYSA-N	513.963	3.942	0	40	KHAB	
CCOC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@]23C=C[C@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5	96316359	RQZDWSUDRWEDPG-SMXVUGKBSA-N	671.835	3.737	0	40	KHAB	biogenic,in-vitro
O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1)Nc1ccc(F)cc1	97961342	PINCDLGKBMAISP-UHFFFAOYSA-N	535.648	3.835	0	40	KHAB	
O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)s1	98008016	WJXQLOAZWJHBJU-KRWDZBQOSA-N	526.478	3.929	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)OCCCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1	100495980	MNGFCVGYSDISTA-UHFFFAOYSA-N	579.675	3.550	0	40	KHAB	
CSCC[C@H](NC(N)=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1	101025993	KMXPLPZRVOHYTJ-HNNXBMFYSA-N	535.873	3.632	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(C(F)(F)F)c4)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1	101102879	CTQDMRGLXMDJFY-NCYKPQTJSA-N	531.874	3.881	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc(CCCNC(C)=O)cc3)o2)c1	102907965	OOXYJGYVEPSLDC-UHFFFAOYSA-N	530.672	3.811	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222698954	ZEANDQWUSWYTHP-MRXNPFEDSA-N	500.448	3.540	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	222820678	RDYHDODPAOYARG-JOCHJYFZSA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222994813	FOQMXXNFMOGPLC-RUZDIDTESA-N	551.665	3.515	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223341128	BTKHWVNKXFYRQE-FQEVSTJZSA-N	538.066	3.557	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223745219	KWANTNMRGGBJIJ-HHHXNRCGSA-N	537.682	3.546	0	40	KHAB	
CC[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223881654	NSQGVFCHNBKUKZ-SCLBCKFNSA-N	507.461	3.819	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	223883518	LRPBSWPPCGFPGJ-FQEVSTJZSA-N	505.656	3.878	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223975722	NNNGUDKLUHMSCD-RUZDIDTESA-N	546.734	3.649	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1OC	224060390	JDGMVOUSKDITGC-UHFFFAOYSA-N	581.676	3.889	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224072711	WVHMRYISUPMAIY-FQEVSTJZSA-N	533.666	3.857	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224549824	VGFNZANYNAOVCV-SANMLTNESA-N	543.686	3.530	0	40	KHAB	
CC[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224580057	WQOBKBMDZYMUIK-OAQYLSRUSA-N	514.475	3.687	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224682469	DPZVYQBZINUWSU-QGZVFWFLSA-N	554.482	3.830	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224962608	VZZKPECFTORLOV-VWLOTQADSA-N	519.683	3.994	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)s1	225054027	NXHYZYOUSUCFIS-UHFFFAOYSA-N	541.076	3.907	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225309701	NGSWZFONIIOHSW-DEOSSOPVSA-N	533.666	3.857	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N(Cc1ccccc1)Cc1ccccc1	225334306	ZWRVZEREUDHVEU-UHFFFAOYSA-N	508.640	3.878	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	225374682	URANYUTUNCDNMG-FGZHOGPDSA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	225396372	FYGOEYHUVBRJJY-HXUWFJFHSA-N	544.073	3.848	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	225584380	UATJWDKTOQJKQK-HXUWFJFHSA-N	587.645	3.873	0	40	KHAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCNc2ccnc3cc(Cl)ccc23)C1	260746235	QTFFHBFNZIDCDR-INIZCTEOSA-N	521.014	3.665	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl	260802007	QWMRTOMXYAYLJX-LJQANCHMSA-N	506.068	3.891	0	40	KHAB	
Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NCc3cccnc3)CC2)cc1	408678870	JACQJAWEDCYVRX-UHFFFAOYSA-N	506.628	3.501	0	40	KHAB	
Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)c1	408679729	KNZUVFOUJZEROI-UHFFFAOYSA-N	533.716	3.740	0	40	KHAB	
COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C\c4ccc(N5CCOCC5)o4)c(=O)n31)c1ccccc1CC2	408769171	LNBZJJQGEIVXMX-ZYSRDMNZSA-N	525.630	3.757	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\[C@@H]4C(=O)N(c5ccccc5)N=C4C)c(=O)n32)cc1	409024814	XDKYNYCSFMZLDP-TXKRCJRJSA-N	558.660	3.576	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409033074	DJTJNSXMIUYMNB-RLFCKUQXSA-N	645.528	3.520	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OC)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409039455	RCCIJLLENLUUBM-CCLVUABDSA-N	616.692	3.911	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OC)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409099158	JVQNKKPDOYOBGJ-ZDGAQAAHSA-N	556.084	3.783	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(Cl)cc1	409119936	UQZAGFWBZWJXKV-LCPUNJGISA-N	572.868	3.561	0	40	KHAB	
O=C(O[C@H]1C(=O)N(c2ccccc2I)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	409300664	XZJQCESPWTZPAN-WOJBJXKFSA-N	541.297	3.616	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1	409301829	GTGPHHPYZAYADG-UHFFFAOYSA-N	540.594	3.719	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)ccc1OCC(=O)N1CCCC1	409345552	JLOLAURNOYKOHX-ITYLOYPMSA-N	594.690	3.598	0	40	KHAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)n2C)cc1	409360446	PQLDOVXUUGXMMH-UHFFFAOYSA-N	518.437	3.864	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2cccc(C)c2)[C@H](OC(=O)c2cccc(C)c2)C(=O)O)c1	409388678	VMRLWNJHHKSXEA-RPWUZVMVSA-N	533.533	3.954	0	40	KHAB	
CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)c3noc(C)c3CN(C)C)Cc3ccccc31)N2Cc1ccccn1	643567500	IFMAHDIQUNNMEQ-IZZNHLLZSA-N	530.673	3.872	0	40	KHAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(Cl)cc2)CC(=O)N[C@H](CC(C)C)C(=O)N1C	643584416	LWFQGRVDNRXZPH-AYRHNUGRSA-N	585.145	3.941	0	40	KHAB	
CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)N1CCC(c2ccccc2)CC1	1615058579	RFIOVSIDXXSIKE-UHFFFAOYSA-N	586.697	3.900	0	40	KHAB	
COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCc4ccc(F)cc4)C(=O)N23)c1	2968285	PCJXVUFYNXDKEG-HSZRJFAPSA-N	545.596	3.871	0	40	KHAB	
COc1ccc(CC(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)Nc3ccc(OC)cc3)C2)cc1	4259060	GYMPKEMIJQDVPH-VQTJNVASSA-N	502.571	3.698	0	40	KHAB	biogenic,in-vitro
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccco3)n2)cc1OC	8625140	LKYPNOSPVWETQT-JIPXPUAJSA-N	595.056	3.669	0	40	KHAB	
Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1S(=O)(=O)N(C)C	14360854	AMORDTQZSRYCEA-UHFFFAOYSA-N	511.629	3.876	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)N1CCN(c2ccccc2)CC1)OCO3	20081005	XPRDSIYUESXXIK-AREMUKBSSA-N	513.602	3.660	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)CC1	26108647	ODZVBXGADOULDY-UHFFFAOYSA-N	526.486	3.893	0	40	KHAB	
CCSc1nc2c(s1)c(=O)n(-c1ccc(C)cc1)c(=O)n2CC(=O)Nc1ccc(NC(C)=O)cc1	49004123	HHKDECWUXBCAJV-UHFFFAOYSA-N	509.613	3.626	0	40	KHAB	
COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1OC	59834677	ZSLJSMXXDXQRIY-UHFFFAOYSA-N	533.444	3.974	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1	60016417	ZTOLEYNYYSCLHE-UHFFFAOYSA-N	561.682	3.533	0	40	KHAB	
O=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)N1CCNC(=O)[C@@H]1CC(=O)OCCc1ccccc1	97940394	FGMGIQPASQAATP-FQEVSTJZSA-N	552.480	3.530	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	100336842	KJXPMZVDZLNRKY-YWEHKCAJSA-N	531.588	3.644	0	40	KHAB	
CCOC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2nc3ccccc3n2C)c1	100338111	DUWRPEWATVTVPU-RNWIMVQKSA-N	595.660	3.564	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1	102938478	SUMAZCUNRMKPNK-UHFFFAOYSA-N	545.639	3.629	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(=O)c3ccccc3o2)ccc1N1CCOCC1	103011818	XFHYLQMVDSQNDE-UHFFFAOYSA-N	535.578	3.691	0	40	KHAB	
Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)cc1S(=O)(=O)N1CCCCCC1	103049280	YTDNTOGXAYJBND-OYRHEFFESA-N	549.715	3.610	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	104607200	WVMFQHFPTFUJRO-AXADVEHHSA-N	621.495	3.976	0	40	KHAB	
Cc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(I)cc4)cc3)nn12	105315482	JETLFCBLONNYHO-UHFFFAOYSA-N	520.381	3.893	0	40	KHAB	
COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)cc1OC	107649587	PUXXHXNLASTUBO-WEVVVXLNSA-N	564.437	3.794	0	40	KHAB	
O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	216371091	KBUZBSYGVNTZIP-UHFFFAOYSA-N	576.031	3.904	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222585603	FJVIFXJQZUNJRM-AREMUKBSSA-N	555.672	3.767	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222748012	ZGHBMNDKBOHWSS-ZDUSSCGKSA-N	551.290	3.685	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223331043	AFRWKXVXNKJNNE-QFIPXVFZSA-N	524.083	3.837	0	40	KHAB	
CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223372874	NYFSYZSIVXJSMI-RUZDIDTESA-N	514.047	3.618	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](CC)C(=O)NC)S(=O)(=O)c1ccccc1	223378738	AYKXTPUPBLTHMA-VWLOTQADSA-N	553.681	3.843	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	223398512	VOKLHICLDRTPII-VWLOTQADSA-N	527.618	3.583	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223445612	WZVYPNAZIKBHQV-VWLOTQADSA-N	551.640	3.527	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223750431	NPBMEALAGARAFK-OAQYLSRUSA-N	507.656	3.936	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	223778353	VTIHFBWKPOFGPS-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223990874	VCGMTZVWHZSPHE-FQEVSTJZSA-N	557.644	3.592	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224270433	QZMCBJNHEYAEEL-RUZDIDTESA-N	557.713	3.789	0	40	KHAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	224562529	KSQCEKGZQPFJKG-UHFFFAOYSA-N	506.068	3.667	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224654773	XTMCCHQGDXJJCX-VWLOTQADSA-N	530.735	3.804	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	224853239	JVZAVYMCNCGKEM-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224994995	OCLVMXFMZHSBTM-NRFANRHFSA-N	599.681	3.744	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	225221373	MTCQCKRSFDGQCX-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225438215	HBPZSBPWIRWKMD-INIZCTEOSA-N	517.545	3.554	0	40	KHAB	
O=C(CN1CC[C@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	257221001	DNDJQRIOYYBHBK-IXCJQBJRSA-N	527.687	3.640	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	261001335	RTMGORLBYNOQKF-MBSDFSHPSA-N	524.083	3.837	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)C2)cc1	408558133	INOJZHZMXAHACP-HXUWFJFHSA-N	506.068	3.797	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)sc2c1CCN(C)C2	408620205	NJFBWZDXXNMSBJ-UHFFFAOYSA-N	587.720	3.991	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	408629963	LJFLPJJGBKDFQW-UHFFFAOYSA-N	516.019	3.940	0	40	KHAB	
CC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408687095	UFLWJWSYHQTNDL-RGTJVVRQSA-N	522.557	3.652	0	40	KHAB	
CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3c(C)[nH]c4ccccc34)c(=O)n21	409014706	NUQPIBYYNCJWKB-MKWGYRPRSA-N	561.660	3.622	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409041787	VQLDGYDZSNKFOU-VRMPQCFQSA-N	738.009	3.717	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccccc2)c(C)c1	409111881	DRBRJLAUJNEYST-UHFFFAOYSA-N	501.630	3.533	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1	409256023	NKUIDYPVBJTVSI-UHFFFAOYSA-N	531.656	3.560	0	40	KHAB	
CCOc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1	409411219	UXCBSAINPUAJBC-UHFFFAOYSA-N	515.582	3.908	0	40	KHAB	
CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)COc2cccc(N(C)C)c2)Cc2ccccc21	643579658	GOJIEZODANOFHA-UHFFFAOYSA-N	522.690	3.788	0	40	KHAB	
CO[C@@H]1CN(C(C)=O)C[C@H](C(C)C)[C@@H](c2cccc(F)c2)N(C(=O)c2ccccc2F)CCCCOC[C@@H](O)[C@H]1O	643587123	WDZCASYEBZWHCC-VDFIJDOYSA-N	576.681	3.816	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1	832047	KJZIDXSLJCYLSF-UHFFFAOYSA-N	541.029	3.980	0	40	KHAB	
CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1	3433762	PZUUFFMDCADTPG-IBGZPJMESA-N	530.027	3.735	0	40	KHAB	
CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1	6077046	JHMXIVDBXLGSMO-JOCHJYFZSA-N	506.632	3.790	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC1CCCC1)c1ccncc1	6195577	KMQHUVDWXFPBEI-SANMLTNESA-N	529.601	3.787	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4OC)cs3)cc2)CC1	11852959	YYQDRDMSXHFNEU-UHFFFAOYSA-N	530.628	3.534	0	40	KHAB	
CCCCCN(C(=O)CCC(=O)O[C@@H](C)C(=O)c1ccc(Cl)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O	12868067	YRIZLUHJMOBCOI-KRWDZBQOSA-N	535.041	3.690	0	40	KHAB	
COc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(N(C)S(C)(=O)=O)cc1OC	13582685	LSEOJKGWMMBUPO-UHFFFAOYSA-N	523.655	3.647	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	19856596	ADNSHKLIOJCGAS-UHFFFAOYSA-N	525.627	3.522	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(=O)(=O)c2ccccc2)c1	22428869	VOGSLYYXHIAQPG-UHFFFAOYSA-N	520.611	3.710	0	40	KHAB	
COCCNC(=O)c1ccc(Cn2c(SCC(=O)Nc3cccc(C)c3)nc3ccccc3c2=O)cc1	33058694	YNKJFOSHWFMEAD-UHFFFAOYSA-N	516.623	3.860	0	40	KHAB	
Cc1ccn2c(=O)c(Cc3nnc(SCC(=O)Nc4ccccc4C(F)(F)F)n3C)c(C)nc2c1	41078197	LOXVNGYJPCCGBZ-UHFFFAOYSA-N	502.522	3.780	0	40	KHAB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1	59852612	WPEJAKALPXRKTP-JOCHJYFZSA-N	536.031	3.615	0	40	KHAB	
CC(=O)NCc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)cc1	97981270	ADGHFJKKGKIBGA-UHFFFAOYSA-N	538.445	3.687	0	40	KHAB	
COc1cc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc(OC)c1OC	100309537	RRMRWBMXANBYBA-XMMPIXPASA-N	581.695	3.914	0	40	KHAB	
CCOC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2nc3ccccc3n2C)c1	100338105	DUWRPEWATVTVPU-BTYSJIOQSA-N	595.660	3.564	0	40	KHAB	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OCC)ccc3n2CC(=O)OC)cc1	100876150	DYGZKEHHHBPRES-RQZHXJHFSA-N	561.682	3.604	0	40	KHAB	
C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	102883880	OXIAMZUNZHYIHK-HXUWFJFHSA-N	577.688	3.677	0	40	KHAB	
NS(=O)(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1	102926393	GLWLMJGWHMYQRL-UHFFFAOYSA-N	523.518	3.840	0	40	KHAB	
COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)c2)cc1	103027217	BVODRPXVNJVHRA-UHFFFAOYSA-N	573.693	3.956	0	40	KHAB	
CC(C)(C)C(=O)COC(=O)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	103118515	KVYVZRMDOZFDKH-UHFFFAOYSA-N	540.560	3.624	0	40	KHAB	
COc1cccc(N2CCN(C(=O)CNc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)CC2)c1	108447902	JBXJAKDSSOSTKE-MHZLTWQESA-N	616.715	3.632	0	40	KHAB	biogenic
O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	108887447	SEXYSLODJHMWTM-UHFFFAOYSA-N	584.503	3.848	0	40	KHAB	
O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	110204006	VSQFPDCGCFVBJG-UHFFFAOYSA-N	584.503	3.848	0	40	KHAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1	113946659	UDZXQFUYZOUDRH-UHFFFAOYSA-N	540.469	3.646	0	40	KHAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5ccccc5n4)c(C)oc3c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	150423803	AQHSLNROTRXCJZ-UVNQRVDSSA-N	633.606	3.779	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCCNc3ccnc4cc(Cl)ccc34)C2)c1	222570323	MSMAHSGTBPTIKZ-QGZVFWFLSA-N	533.050	3.534	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222610803	NHSFHOCJYBDUDT-RUZDIDTESA-N	618.550	3.618	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1OC	222691260	FBTGXEGQBZKZDA-KRWDZBQOSA-N	561.607	3.748	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)Oc3ccc(Cl)cc32)cc1	222715487	CMGDAJZKPLRCLA-LMKMVOKYSA-N	545.013	3.954	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	222778500	CVZRFPPMBGUPQX-NRFANRHFSA-N	517.692	3.882	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223078538	TYXIDONBFWWKKL-MRXNPFEDSA-N	560.461	3.827	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223189366	XZWXQWFVKHSTTR-ROUUACIJSA-N	564.502	3.706	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223382538	MEOORCZUOPCJGZ-HXUWFJFHSA-N	524.083	3.837	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	223385213	MWJFJULEIODCQR-AREMUKBSSA-N	541.645	3.891	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223959664	DYKKDHCSKWKBBO-DEOSSOPVSA-N	517.692	3.747	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224378511	JBXUSRJRKTYJKP-RUZDIDTESA-N	569.655	3.736	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	224548668	XDIKPFUQMSCPSI-QHCPKHFHSA-N	524.083	3.838	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224685699	IRVZXIPDVHIKJG-SFHVURJKSA-N	554.507	3.556	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224999103	DXOJTXJOVWYCBP-NRFANRHFSA-N	525.671	3.520	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225199435	MREKRFZLWJISRH-XMMPIXPASA-N	563.692	3.865	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225704332	MQCSGXOHLUXXBO-IBGZPJMESA-N	596.544	3.914	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1	226005564	XBGNSZOXPJGGAP-DEOSSOPVSA-N	573.465	3.650	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	260774578	XTLQDZILZMDBCU-MRXNPFEDSA-N	560.500	3.719	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260808790	TWFXWJPIKUSXLI-GOSISDBHSA-N	534.078	3.785	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260958524	WNSCXVAFHMUCDB-LJQANCHMSA-N	524.083	3.694	0	40	KHAB	
Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1CCN(c2cccc(Cl)c2)CC1	408535277	VPNWQAWIYVUIOC-UHFFFAOYSA-N	514.047	3.855	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)sc2c1CCC2	408626399	WXOXYJQHMAEBDQ-UHFFFAOYSA-N	530.624	3.875	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)c(OC)c1	408668416	LEEKTWJAYSZZMX-GFCCVEGCSA-N	511.756	3.655	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409078917	JEEATQPIIDQBTJ-SEXPAEGTSA-N	615.502	3.755	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(I)c1OCC(=O)OC	409157657	NEOOZIWGSRKGCU-UFWORHAWSA-N	640.408	3.645	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc(I)c1O	409159554	NMQJYEBZTAICDF-CXUHLZMHSA-N	524.336	3.989	0	40	KHAB	
COC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC	409240904	VJBINXSSZKOBKB-VCHYOVAHSA-N	565.398	3.693	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)c1	409268121	QAOBEJYWTIRPLH-UHFFFAOYSA-N	546.985	3.756	0	40	KHAB	
CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	409365174	XRDLGJYMFPLSPY-SFHVURJKSA-N	513.067	3.883	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)Nc1cccc(I)c1)c1ccccc1	409381129	FNSHRPRCEAWJAA-PMACEKPBSA-N	559.312	3.766	0	40	KHAB	
O=C([C@H]1CCCN1S(=O)(=O)c1ccccc1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1	643559505	MBSUDCRKURLRAK-AREMUKBSSA-N	553.725	3.760	0	40	KHAB	
O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)NCCS(=O)(=O)c2ccc(F)cc2)OCCCCCN1	643572305	AKSUCACMNUCDMA-UHFFFAOYSA-N	567.683	3.711	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)Nc3cccc(C(=O)N4CCN(c5ccc(C)cc5)CC4)c3)CC2=O)cc1	1889260052	JWOMTEVCOZYQCH-HSZRJFAPSA-N	512.610	3.958	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2)cc1	2342995	ZLCZJSPXIJLZKC-UHFFFAOYSA-N	500.005	3.966	0	40	KHAB	
CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1	3175076	LEEGKNOBPWUMIR-UHFFFAOYSA-N	525.596	3.513	0	40	KHAB	
CCOC(=O)[C@@H](Cc1ccc(OC(=O)CNC(=O)OCc2ccccc2)cc1)NC(=O)OCc1ccccc1	4015551	MEVOLEFFTCAKRG-RUZDIDTESA-N	534.565	3.919	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1c[nH]c2ccccc12)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N	6462148	AQSRFOJOIPRZGL-QFIPXVFZSA-N	518.643	3.994	0	40	KHAB	
O=C(CCCCCCC(=O)OCC(=O)c1ccc2c(c1)OCCO2)OCC(=O)c1ccc2c(c1)OCCO2	8444875	VDNSTFCZMGJYMX-UHFFFAOYSA-N	526.538	3.722	0	40	KHAB	
CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3c(F)c(F)c(OC)c(F)c3F)cc2)CC1	8897362	XCVDYDBWSRXUHY-UHFFFAOYSA-N	512.529	3.827	0	40	KHAB	
CCCCNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3cccc(OC)c3)N2C1=O	20642704	JGEGYBPPTYQXPX-NRFANRHFSA-N	507.616	3.722	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)cc2)cc1C	32992712	YLAXJQYCPKHWNT-HHHXNRCGSA-N	521.595	3.501	0	40	KHAB	
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H]2OC(C)(C)O[C@H]21	38144855	FDZGGUZEWBKPAY-ISEIVWAPSA-N	574.711	3.578	0	40	KHAB	biogenic
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)cc2)n1	60060741	IVZHRTGMZGJFHA-UHFFFAOYSA-N	550.062	3.666	0	40	KHAB	
COc1ccc(CCN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1OC	100284615	ASWCUTQTYBZZQN-SANMLTNESA-N	591.665	3.723	0	40	KHAB	
O=C(NCc1ccccc1)[C@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	100290318	NRCBGSTWDQFFPV-RDGATRHJSA-N	534.617	3.606	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1C(F)(F)F	100294645	XNIMOGBGWWNINP-YADTXGMESA-N	581.613	3.992	0	40	KHAB	
O=C(Cc1cccs1)N1CCc2nc3cc([C@H]4CCCN(C(=O)Cc5cccs5)C4)nn3c(O)c2C1	100493005	NXIQNSYAWITKHW-KRWDZBQOSA-N	521.668	3.634	0	40	KHAB	
CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cc(OCC)ccc21	100873710	JEYYFVXSKFUFTM-ZTLLFGJFSA-N	547.699	3.677	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1	103135778	KWVFAKGDKJZFAC-DEOSSOPVSA-N	558.056	3.942	0	40	KHAB	
C[C@H](NS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)c1)C12CC3CC(CC(C3)C1)C2	104826475	HFWJTCKWILAVLA-CBKZDSQWSA-N	545.702	3.885	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1	112247568	FXRIUVDFNBPQBE-UHFFFAOYSA-N	531.656	3.914	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)c2ccccc2OC)cc1	216425575	NJFJMEXHBUJKMV-UHFFFAOYSA-N	582.660	3.734	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	222456207	PTYLDWSRTORAHJ-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	222561437	LSQYVHSEPDOPGM-RUZDIDTESA-N	546.064	3.940	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	222905354	DZXNEAFRJGPEOP-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223100907	XUQKBXRLANCURY-HHHXNRCGSA-N	537.682	3.628	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	223783066	XIOJJCBZTGDEJM-OAQYLSRUSA-N	571.671	3.900	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224229472	KPOMOMKQYXMTTC-IBGZPJMESA-N	552.093	3.804	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O)[C@@H](C)C(=O)NC1CCCCC1	224698869	WQURGNPXGODBSV-NRFANRHFSA-N	525.671	3.786	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224727535	GPENFTRVEFCMBO-SFHVURJKSA-N	576.513	3.850	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224808831	DBJFXQBCDOMAHB-LJQANCHMSA-N	553.100	3.958	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224952596	VZRXDJDCBMDZDO-HSZRJFAPSA-N	552.535	3.837	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225121667	JOUIZWBACYTJQP-NDEPHWFRSA-N	551.709	3.934	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225143427	WTFPQKRGDFHYHQ-QFIPXVFZSA-N	538.508	3.857	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccc(C)cc1	225190402	QSAAMFMVCZHJDX-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225215302	NQVRZCVOZSGGJV-QFIPXVFZSA-N	552.093	3.601	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225244812	GJVULWPMXRFMHW-JOCHJYFZSA-N	552.093	3.601	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225543437	HAZZSOXQQPCJKH-XUZZJYLKSA-N	545.702	3.992	0	40	KHAB	
CCOC(=O)C1=C[C@H]2[C@@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@@H]3[C@H]1[C@@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@H]21	245231441	CNHKOPBFZVYGQI-NLZPGXOQSA-N	722.273	3.556	0	40	KHAB	
O=C(O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3cccs3)c3sc(=O)[nH]c3S[C@H]12	245236537	UECRIQBKZVVKJB-BLBDEYJDSA-N	504.655	3.616	0	40	KHAB	
COc1cc(-c2nc3sc(=Cc4ccc(-c5ccc(C(C)=O)cc5)o4)c(=O)n3n2)cc(OC)c1OC	254397974	HDJQXNPOSHQLLC-UHFFFAOYSA-N	503.536	3.854	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260808437	SPVWPNNYQDSDJX-GOSISDBHSA-N	552.093	3.599	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260873435	FZYMMMAIQNQONS-OAQYLSRUSA-N	517.692	3.774	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	260992494	QFXXGINBEVSREM-ROUUACIJSA-N	543.517	3.938	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	261013008	URERMDZXQAVZHQ-RTWAWAEBSA-N	503.665	3.573	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408764731	ACETUYNZNDQEGT-QJWUKVPRSA-N	603.491	3.682	0	40	KHAB	
CCOC(=O)Cn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408829905	NIOWDABQZUSRPX-SCRHHBKZSA-N	564.063	3.970	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)S(C)(=O)=O)c1	408924638	PTGNMTPSSJBWCN-UHFFFAOYSA-N	554.046	3.563	0	40	KHAB	
COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC	408930936	FBONWMZFXKVWIM-ZDLGFXPLSA-N	596.399	3.835	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(C)cc3)S(C)(=O)=O)cc2)c1	409409884	JUOUZPKLGMVTHR-GOSISDBHSA-N	547.655	3.606	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(OC[C@@H]3CCCO3)cc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643585092	PMWQKPGBDFAHMG-RGRQWMLTSA-N	670.807	3.798	0	40	KHAB	
O=C(CN1CCC2(CC=CCCOc3ccccc3C(=O)NCCCNC2=O)CC1)Nc1ccccc1OC(F)F	2037879893	VZALUCWLMXGWBE-UHFFFAOYSA-N	570.637	3.974	0	40	KHAB	
O=C1N[C@H]2CCN(C(=O)CCC3CCC3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037957034	ZWIMKCLQBAKLJF-KWXIBIRDSA-N	521.702	3.774	0	40	KHAB	
O=C(Nc1ccc(C(=O)Oc2ccccc2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	888076	UYBALLBNGYCAOG-UHFFFAOYSA-N	500.960	3.832	0	40	KHAB	
O=C(O[C@@]1(C(F)(F)F)C(=O)Nc2cc3c(cc21)OCCO3)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	3262887	LAWXHYBDKAGRII-HSZRJFAPSA-N	540.516	3.589	0	40	KHAB	
O=C(CNC(=O)OCc1ccccc1)NCCCCCCNCCCCCCNC(=O)CNC(=O)OCc1ccccc1	4958191	WHUFWQUXMODWOD-UHFFFAOYSA-N	597.757	3.782	0	40	KHAB	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1	9412925	NQMMTXMRHGSMDD-UHFFFAOYSA-N	518.592	3.825	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@H]1c1ccc(OCC)cc1	9553720	XCDMOFBFQNTJSR-QAHUDSGCSA-N	511.603	3.729	0	40	KHAB	
CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1	9591699	PXEAQMINOWRTGR-AXARJBFVSA-N	502.567	3.888	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@H](C(=O)NC(C)(C)C)c3ccc(O)cc3)n2)o1	12477671	URETYVOILPOAPO-QHCPKHFHSA-N	506.538	3.775	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)c1	12483537	VHWXWVRLWWPVEI-RLWLMLJZSA-N	519.627	3.567	0	40	KHAB	
COc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1	12704078	NACFWDKYIVCENE-RUZDIDTESA-N	518.574	3.985	0	40	KHAB	
Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@@H]2[C@@H]2CCCN21	16009646	RHKZUKPWZIVZCX-DDOIHHOZSA-N	500.780	3.842	0	40	KHAB	
COc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1	20080217	DGGDVMLSNCQZHT-HHHXNRCGSA-N	513.646	3.611	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1Cl	22246776	LHXZOFRHACPRHF-RUZDIDTESA-N	528.074	3.583	0	40	KHAB	
COc1ccc([C@H](C)NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1OC	22429007	DVXWVWDGEXCPMQ-SFHVURJKSA-N	514.600	3.794	0	40	KHAB	
O=C(CN1CCN(CC(=O)Nc2ncc(Br)cc2Br)CC1)Nc1ncc(Br)cc1Br	29749248	YVEUMYMKXQMEHY-UHFFFAOYSA-N	669.998	3.721	0	40	KHAB	
CCOc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)ccc1O	38145744	MXEHRRSHHCACLF-MNNSJKJDSA-N	543.624	3.914	0	40	KHAB	
CC(=O)O[C@H]1C[C@]2(O)C(COC(=O)[C@H](OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@H]2[C@@]1(O)COC(=O)[C@H](OC(=O)CC(C)C)C(C)C	49650124	MEOWJLHAENRYDE-CLDGHTIWSA-N	742.856	3.544	0	40	KHAB	biogenic
COc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	70700732	IIHRBBSXOWQSNC-ANARSLNQSA-N	526.980	3.998	0	40	KHAB	biogenic
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	95616247	KEOITPILCOILGM-ATMJNGMXSA-N	750.967	3.521	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(I)c1OCC(=O)O	100275605	KMRVCIPRZMCUOU-RQZCQDPDSA-N	582.372	3.747	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)cc1OC	100277379	SRNRMXOYKDSHAU-AJTFRIOCSA-N	594.669	3.623	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)c1N	100290947	ZMLFZVODRMTIPL-KBXCAEBGSA-N	553.588	3.588	0	40	KHAB	
COc1ccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)N[C@H]3CCCC[C@@H]3C)cc2)cc1	100407847	DLYFREIJEXJINX-FNZWTVRRSA-N	575.709	3.975	0	40	KHAB	
CCc1ccc2c(c1)[C@@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@H]31)C(=O)N2	101390514	XAGUWEUGOILZHF-QNNAYCHJSA-N	547.615	3.856	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	109449332	LSWKXZHALZEEBE-KEQCBNTKSA-N	536.650	3.911	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222551662	LZKIBYLPBQUJSK-PXDATVDWSA-N	575.728	3.735	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223509545	CNWPYXSHNORLDA-OAQYLSRUSA-N	533.691	3.584	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(=O)(=O)c1ccccc1	223524635	YNLCNRBYAPEXNZ-QFIPXVFZSA-N	507.656	3.998	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OCC)cc1	223530058	NAHIOWWVKBPVNQ-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223662281	ITZCDOIHUDFVCJ-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	224066636	HIJQQLOZUZMFNT-VWLOTQADSA-N	501.693	3.999	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224576255	OLFNKZXJQRIMPA-SANMLTNESA-N	643.759	3.868	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224633044	JORMROGTRKQVQR-SFHVURJKSA-N	512.047	3.967	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225098893	BCCXEYJKNBDPTJ-XMMPIXPASA-N	503.665	3.575	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225568819	MNHHSTHXMMEBNE-HHHXNRCGSA-N	521.683	3.782	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225623556	VUVJOPDKGVQXCT-INIZCTEOSA-N	542.485	3.904	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225627477	PSQYYJPBVOPEDY-XMMPIXPASA-N	532.037	3.631	0	40	KHAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2c(C)cc(Br)cc2C)c(Cl)c1	226082768	ZTKNAQYMDPHJPM-UHFFFAOYSA-N	505.818	3.662	0	40	KHAB	
COc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N(Cc3cccnc3)C[C@H]3CCCO3)c(O)nc2cc1OC	253499327	YZNTYZDZMUOORT-NLFFAJNJSA-N	533.633	3.865	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	260978451	NTXOMRGVRCKXPT-RDPSFJRHSA-N	517.692	3.800	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	261010366	UEZIWCMFONXJOE-MOPGFXCFSA-N	539.645	3.852	0	40	KHAB	
O=C(O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)C1=O	408592638	NDIUZLBQVFLDPM-OVCLIPMQSA-N	510.138	3.768	0	40	KHAB	
COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)cc1	408638855	UAZOLPMAFRZBBW-SFHVURJKSA-N	507.520	3.533	0	40	KHAB	
Cc1cc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cc(C)c(Br)c(C)c4)cc3C2=O)no1	408683578	IKGOKUYSEVYMEX-UHFFFAOYSA-N	512.316	3.958	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408832996	YQYIQCSAQMBDTF-ZJTZAHLKSA-N	598.633	3.804	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCC)=C(C)N=3)cc1OCC	408913925	VGVAAHCJUJHUJA-DBLMTGOPSA-N	624.712	3.546	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4c(OC)ccc5ccccc45)c(=O)n32)cc1OCC	408943863	ZGPMQLSAXWIUBS-APDQFWHYSA-N	544.629	3.977	0	40	KHAB	
COc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)c(C)c3)C2)cc1OCCCn1ccnc1C	585281217	HEHVJSMVMZNRKT-MUUNZHRXSA-N	513.610	3.759	0	40	KHAB	
O=c1c2ccccc2c(=O)n(-c2ccccc2)n1CCCn1c(=O)c2ccccc2c(=O)n1-c1ccccc1	704294	MUKQGFZSAVZBGS-UHFFFAOYSA-N	516.557	3.709	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccccc1Cl	1800512	LMHZHELUWDQDQW-FNGUVFISSA-N	503.407	3.732	0	40	KHAB	
COc1cc(/C=C/C(=O)OCC(=O)c2ccccc2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC	3248401	CEUSDLKQGBNWAV-OUKQBFOZSA-N	507.564	3.895	0	40	KHAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3c4ccccc4NC(=O)C3(C)C)CC2)c1C	3419846	YSJUTYCHYZQVRE-UHFFFAOYSA-N	541.670	3.628	0	40	KHAB	
COc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@H](C(=O)NC(C)(C)C)c2ccc(O)cc2)c1	6074986	SUAJSRKJPBWXDT-VWLOTQADSA-N	532.576	3.883	0	40	KHAB	
CC1CCN(C(=O)Cn2cc(S(=O)(=O)CC(=O)NCc3ccccc3Cl)c3ccccc32)CC1	9519890	COJGZGVWOKWPAO-UHFFFAOYSA-N	502.036	3.643	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1	9968866	YORGMTRAWIAQHW-UHFFFAOYSA-N	507.612	3.996	0	40	KHAB	
O=C(CN(C1CCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccccc1	13497004	UEVLWARIPFMOAW-UHFFFAOYSA-N	519.689	3.870	0	40	KHAB	
CS(=O)(=O)N(Cc1nnc(SCC(=O)NC2CCCCC2)n1-c1ccccc1)c1ccc(F)cc1	19925875	JFMLBVHUQSHUDE-UHFFFAOYSA-N	517.652	3.914	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2)c2ccc(C)cc2)cc1OC	20112697	OWONYQNWQGOYET-UHFFFAOYSA-N	520.611	3.710	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cccc(OC)c4)cc3)CC2)cc1	57316306	GXRUEDLHZQLANW-UHFFFAOYSA-N	504.612	3.793	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCc2ccc(OC)c(OC)c2)cc1Cl	59834012	AWMIHMKGEVLQGM-JOCHJYFZSA-N	533.046	3.614	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1)S(C)(=O)=O	59887408	DSCKBEIKSMBVCJ-UHFFFAOYSA-N	531.656	3.826	0	40	KHAB	
COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](O)[C@@H]1OC(=O)c1cc(OC)c(OC)c(OC)c1	85641531	ULKKVMYTACUXQA-QYSLGSJRSA-N	564.635	3.508	0	40	KHAB	
O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1Cc1ccccc1Cl	101308170	DZICIYTVAWFXMK-RRHHDSEZSA-N	522.388	3.862	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1CCc1ccccc1)[C@@H]([C@H](O)c1ccc(Cl)cc1)N[C@@]21C(=O)Nc2c(Cl)cccc21	104152556	DFCLTJVALHSZOT-UUUHHYCTSA-N	536.415	3.690	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1	105500854	IIABLYNPQWINFV-LJJBLSSYSA-N	585.476	3.885	0	40	KHAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	150423758	LLIDXSLTGXJBBQ-XZTKVPSQSA-N	647.427	3.684	0	40	KHAB	
O=C(Nc1ccc(Cl)cc1)Nc1nnc2[nH]c(=O)c(C(C(=O)c3ccccc3)c3nn4c(NC(=O)Nc5ccc(Cl)cc5)nnc4[nH]c3=O)nn12	150654132	PZQJTOSSMHIVMT-UHFFFAOYSA-N	727.489	3.548	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	222450610	LSFHFMCZVNCPOP-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
C[C@H](C(=O)NCCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222783646	OYTRZMPLGLQQCX-JOCHJYFZSA-N	542.101	3.878	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccc(OC)c(S(=O)(=O)NC(C)C)c4)cc32)cc1	222900028	AFLHAKSWYGVLNB-UHFFFAOYSA-N	523.611	3.846	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223576589	BROIKSIVNWFXGY-JOCHJYFZSA-N	551.665	3.515	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223672665	RTBSPWMBRLPAKR-HSZRJFAPSA-N	533.691	3.502	0	40	KHAB	
Cc1cccc(N(Cc2ccc(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)cc2)S(C)(=O)=O)c1	223851786	CLLJVYUXWOQUKW-IBGZPJMESA-N	500.642	3.856	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223898199	MSYAHLBZNPYOAM-HXUWFJFHSA-N	561.676	3.619	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223997274	OFRWHNFWZGCHQC-INIZCTEOSA-N	570.495	3.964	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224544576	XZOLOPCKNQTBJY-VWLOTQADSA-N	529.703	3.944	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224731983	ZJIMPQJHMFENNC-JOCHJYFZSA-N	541.089	3.672	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224892224	VTKROKDUWHXUGG-MRXNPFEDSA-N	560.500	3.720	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224952285	DFCLAAXEUJSLGL-HSZRJFAPSA-N	508.084	3.728	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1	225189281	CRUVGGMHRNUNGP-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225435898	QCPVXDHPZXCJLH-OAQYLSRUSA-N	538.508	3.591	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O	260852357	FDZFQXCZHBLEHM-HHHXNRCGSA-N	551.709	3.934	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260894937	SDZUGLPBEODUHA-HHHXNRCGSA-N	555.672	3.765	0	40	KHAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(Cl)c1	408594986	RNEFFSJCVDZEOF-UHFFFAOYSA-N	519.973	3.775	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC)cc3Br)c(=O)n2[C@H]1c1ccccc1	408728475	NDHOJOWPVHDGOF-RQLGBQGVSA-N	557.466	3.968	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OCC	408770044	SAJZYBVHOHQBSY-KZHNULSXSA-N	689.581	3.919	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)C)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408955287	XYIITFSGGDUVFG-JUTHHCEFSA-N	513.015	3.857	0	40	KHAB	
COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(F)c2)C1=O	409249574	NNJNAKUYXVMANL-CAOOACKPSA-N	523.336	3.815	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nnnn4-c4ccccc4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409337062	SWIDQLMHKQKNSM-HZHYMEEXSA-N	630.708	3.535	0	40	KHAB	
NCCCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)N(CC(=O)O)Cc1ccccc1	585268063	VESFMCVHDIHNKT-UHFFFAOYSA-N	515.658	3.944	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@@H]1c1cccs1	1777293	XFCHWTLWDHREID-LJJBLSSYSA-N	534.615	3.906	0	40	KHAB	
COc1ccc(CNC(=O)C[C@@H]2N=C3c4ccccc4N=C(SCC(=O)Nc4ccccc4OC)N3C2=O)cc1	2968412	VFLJHUJKQYPBQQ-QHCPKHFHSA-N	557.632	3.741	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)CNC(=O)c2cc(C)cc(C)c2)sc2c1CC[C@@H](C)C2	3343887	FWVCNSXOSGIKEL-PBHICJAKSA-N	500.617	3.967	0	40	KHAB	
O=C(COC(=O)[C@@H](CCCCN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)c1ccc(Br)cc1	4157448	GKANYFALVRAENL-JRMVVZADSA-N	639.543	3.776	0	40	KHAB	
CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@H]2CC(=O)[C@]3(C)[C@@H](CC[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@]12C	5260447	KPDOJFFZKAUIOE-YXYKFYAHSA-N	514.571	3.690	0	40	KHAB	in-man
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n2[C@H]1c1ccc(Cl)cc1	6225974	XOHUXXQJUYVFNS-CYEGBWLXSA-N	563.857	3.928	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)C[C@@]3(O)C(=O)Nc4ccc(Br)cc43)c2)cc1	9495180	WTBNGIDZCJPFRS-QHCPKHFHSA-N	515.385	3.971	0	40	KHAB	
Cc1c(NC(=O)CC(C)(C)CC(=O)N2CCN(c3ccccc3F)CC2)c(=O)n(-c2ccccc2)n1C	9721024	CNOGGHARYJNWQH-UHFFFAOYSA-N	507.610	3.717	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)C2=O)cc1	10078960	JWHAPBXSKACYTL-OAQYLSRUSA-N	505.493	3.970	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc(Cl)cc2)[C@H](C(=O)NC2CCCC2)c2ccc(O)cc2)c1N	12703041	PNLUXQFMUUHGPS-FQEVSTJZSA-N	514.007	3.630	0	40	KHAB	
COC(=O)c1ccc([C@H](c2c(N)n(CC(C)C)c(=O)[nH]c2=O)N2CCC(Cc3ccccc3)CC2)cc1	13149326	FHFWGTSSSANAGP-RUZDIDTESA-N	504.631	3.606	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1	22247738	UHBABUIQZFUBHK-AREMUKBSSA-N	528.074	3.977	0	40	KHAB	
Cc1ccc(Br)cc1S(=O)(=O)N1CCCN(S(=O)(=O)c2cc(Br)ccc2C)CC1	29747992	OLVWQKBHYPZGPN-UHFFFAOYSA-N	566.337	3.914	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2cc(C)cc(C)c2)cc1OC	38145958	CAYQIYUOKHCZEQ-FIPFOOKPSA-N	549.624	3.713	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	70705380	ZNUNINODJIXIFE-CPBHOCDRSA-N	554.990	3.914	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	96022236	HEDXUZAXTRYPBL-OBXYEHHASA-N	610.857	3.771	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O	100771127	CBWJKXILXQCQBK-LCNLMQJVSA-N	517.667	3.661	0	40	KHAB	
CCN(CC)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	101175075	SPXIXMYOIAPHLD-LJIOQOEMSA-N	541.695	3.621	0	40	KHAB	
CCc1cccc2c1NC(=O)[C@@]21N[C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	101391494	UUTVXPBLASTPMZ-WZUKXRJWSA-N	548.599	3.669	0	40	KHAB	
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1	101424751	NYZTTWBFGZKWBP-UZTOHYMASA-N	534.590	3.842	0	40	KHAB	
O=C(C[C@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O)NCc1ccc2c(c1)OCO2	102747481	LFTVCXDFQNVNFJ-OAQYLSRUSA-N	601.044	3.675	0	40	KHAB	
CN(C)c1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2CCCC(=O)NCc2ccc3c(c2)OCO3)OCO4)cc1	102755631	LFNZVKGRCWQKFQ-UHFFFAOYSA-N	617.684	3.747	0	40	KHAB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](OC(C)=O)C[C@@]5(O)[C@@H]4CC[C@@H]3C2)O[C@@H](C)[C@@H]1O	118915401	JLPDBLFIVFSOCC-CIYLZDCBSA-N	576.727	3.681	0	40	KHAB	
Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1	139736769	CIXDUZLANZOQRE-JOCHJYFZSA-N	536.031	3.615	0	40	KHAB	
COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1S(=O)(=O)N1CCCCC1	140020798	DSTZUVRKBPBRBA-UHFFFAOYSA-N	570.133	3.704	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222548993	FPGVXVLXKUIFEV-SQJMNOBHSA-N	517.692	3.818	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222986608	HDGOGPZSLAVATL-AREMUKBSSA-N	523.655	3.752	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223079920	LIODCBYFAFIJKX-LJQANCHMSA-N	534.000	3.987	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223345657	BEDAILPPDJXGDG-RUZDIDTESA-N	586.110	3.653	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	223428677	GJEDYPPXBLYBMS-AREMUKBSSA-N	541.645	3.891	0	40	KHAB	
COc1ccccc1OCCNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1	223483874	JUYKULWJRWUYGE-UHFFFAOYSA-N	519.417	3.848	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224293372	RPHKPVHCFYFCRB-KRWDZBQOSA-N	542.471	3.544	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224303307	HKCRFUCJTCFTOS-MHZLTWQESA-N	585.698	3.775	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(=O)(=O)c1ccccc1	224543995	BBMKDWXWEKMBPJ-UHFFFAOYSA-N	544.073	3.693	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	224550656	XCQQTNHBQLIVAB-XMMPIXPASA-N	517.692	3.802	0	40	KHAB	
CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC	224640895	QOUDEZGDFPZWAN-LJQANCHMSA-N	501.649	3.969	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225046730	MBTQKKMYTVVLNY-FCHUYYIVSA-N	517.692	3.882	0	40	KHAB	
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1NS(C)(=O)=O	225488942	SLSJSJDHWVJWEZ-RPBOFIJWSA-N	534.667	3.884	0	40	KHAB	
COc1cccc(S(=O)(=O)N2CCO[C@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)c1	257269583	MQOFDGAKULTXRQ-RUZDIDTESA-N	523.051	3.590	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)c2ccc(F)cc2)cc1OC	260730507	JOKFHSRYELVWJJ-OAQYLSRUSA-N	571.671	3.980	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260801940	QTOXUNGTBUIUIJ-OAQYLSRUSA-N	517.692	3.882	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)Oc3ccc(C)cc32)cc1	260826438	AOCZMWMWGDKHBH-BCHFMIIMSA-N	508.596	3.908	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260911644	FVKZHPOZWADQSR-GCJKJVERSA-N	554.109	3.845	0	40	KHAB	
CCCCC/C=C/C/C=C/C=C/C=C\[C@@H](SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)[C@@H](O)CCCC(=O)O	299888604	PYSODLWHFWCFLV-JHZTYSBOSA-N	568.733	3.661	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(OC)c(OC)c3)cc2)cc1Cl	408556978	FPXYEMFSCSKUBQ-UHFFFAOYSA-N	535.018	3.904	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	408605647	JTINTLUBVWPXQI-UHFFFAOYSA-N	528.583	3.641	0	40	KHAB	
CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409050226	SPAXCYWDLLAQPF-VOSMRYOYSA-N	604.466	3.810	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409099355	LJICAFKUZINFDX-AQIZGWBQSA-N	600.535	3.892	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C3\C(=O)Nc4ccc(C)cc43)c2=O)=N1	409115842	LCZMMVJMCZVMNR-QQYUXEJHSA-N	506.587	3.505	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)N5CCCC5)cc4)c(=O)n32)cc1	409151400	BCTZVPPIOAPYRG-JQTKYWOZSA-N	589.714	3.587	0	40	KHAB	
COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2N2CCOCC2)C1=O	409206347	VBOKCPZNSJUQFT-DEDYPNTBSA-N	532.416	3.969	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409274378	WLTJQABDDDKHKF-VFHYMGCCSA-N	605.742	3.963	0	40	KHAB	
CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCCn3cccn3)Cc3ccccc31)N2Cc1ccccn1	643567626	MIFVUFSCZYEVMQ-RRPNLBNLSA-N	500.647	3.877	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3ccc(OC)cc3)CCOCC2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643584577	DVSAZPCMRJERHB-LQJZCPKCSA-N	684.834	3.797	0	40	KHAB	
Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)c2cc(-n3cnnc3)ccc2Cl)CC1	2037883883	APXLUYTXLMPWLY-UHFFFAOYSA-N	579.101	3.951	0	40	KHAB	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](CC(=O)O)C[C@@]43O)C2)O[C@H](C)[C@@H]1O	2039905827	KDOFJEYFCOARTO-QRQIYHMESA-N	576.727	3.840	0	40	KHAB	biogenic
COc1ccc(CN2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]3[C@H]2CCN3C(=O)CCC(=O)O)cc1	4260465	CYMQVOBCAUMJDH-KNQAVFIVSA-N	519.476	3.517	0	40	KHAB	biogenic,in-vitro
COc1cc([C@@H]2c3cc4c(cc3[C@H](Nc3ccc5c(c3)OCCO5)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	8652996	UJDWLKBEKWSXBS-PXCCAFOQSA-N	533.533	3.997	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccco2)c(C)c1	12705822	OSHFIHHJVYOCFY-QFIPXVFZSA-N	503.584	3.739	0	40	KHAB	
COc1ccc(CNC(=S)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1	13129171	WKMRZFPNLDQRAQ-UHFFFAOYSA-N	507.987	3.748	0	40	KHAB	
COc1ccc(N2C(=O)CS[C@@]23C(=O)N(CN2CCN(c4ccc(F)cc4)CC2)c2ccccc23)cc1	20038476	YRVYIDJMKSQLSX-NDEPHWFRSA-N	518.614	3.893	0	40	KHAB	
COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)Nc3cccc(C)c3C)cc2)N2CCOCC2)cc1	33026074	BOYJRZOAUUCRBE-HHHXNRCGSA-N	523.655	3.916	0	40	KHAB	
COc1cc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)ccc1O	38145161	SIZHAJYUPLZTKF-QHCPKHFHSA-N	537.642	3.684	0	40	KHAB	
COc1ccc(CCn2c(=O)c3sccc3n3c(=O)n(Cc4c(F)cccc4Cl)nc23)cc1OC	64775133	YOHOQXZCCNILSQ-UHFFFAOYSA-N	514.966	3.973	0	40	KHAB	
C[C@@H](O)[C@@H](NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C1=O)C(=O)O	70705329	ZWCZZKQDONHMCA-RGOBYNCSSA-N	573.005	3.868	0	40	KHAB	biogenic
CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)c(=O)[nH]c1=O	72136034	ADDOKATWEIDIGN-UHFFFAOYSA-N	538.696	3.816	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)cc1OC	100276163	ANEYAZRUDCNAJK-DEOSSOPVSA-N	536.589	3.537	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1OC	100309076	WNUBGLOGMDDMJI-XMMPIXPASA-N	551.669	3.674	0	40	KHAB	
CCOC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)N2CCN(c4ccccc4)CC2)cc1)OCO3	102755890	KZWSRNZTLUFPBP-UHFFFAOYSA-N	586.670	3.791	0	40	KHAB	
O=C(CN1CCN(C(=O)c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)CC1)Nc1ccc(F)cc1	102917685	ZDOSAEWLCMWQTI-UHFFFAOYSA-N	548.999	3.816	0	40	KHAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2nc(-c3ccccc3)n(-c3cccc(C(F)(F)F)c3)n2)C1=O	103058492	REGPSVXAQBCIFT-HHHXNRCGSA-N	578.507	3.608	0	40	KHAB	
C[C@H](OC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	103094537	WERYQKZSANOEGU-FQEVSTJZSA-N	578.622	3.883	0	40	KHAB	
COc1ccc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2C)cc1	103160476	BRGUNRFYOARZJX-KWQYGJNMSA-N	511.603	3.642	0	40	KHAB	
O=C(N[C@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1	137924556	CGDZXLJGHVKVIE-BEFAXECRSA-N	566.531	3.686	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	222560085	KLZRWUBQPJOUNB-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222650339	UHTUBIFTXSJBIM-XMMPIXPASA-N	521.655	3.713	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	222992651	ZDQOWNKTIWHOII-LJQANCHMSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	223984558	URXDLFZPVQYLPT-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
Cc1cc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)ccc1Br	224070757	JHWJZLQYYFCAOB-KRWDZBQOSA-N	556.498	3.995	0	40	KHAB	
CCOc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1	224295671	XRNQPJCLDIIHOV-UHFFFAOYSA-N	622.165	3.914	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224319902	FLPSGODFQZEPLF-RMTZWNOUSA-N	519.617	3.633	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224952446	RWVIJLRTMHTBBT-QHCPKHFHSA-N	552.535	3.837	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225469412	ODXYQWFTXCRKCF-XMSQKQJNSA-N	538.508	3.937	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225572767	GIIWDYHXZVKYPM-WZONZLPQSA-N	509.619	3.761	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	225696244	DEYJBZWMDRIVOX-FQEVSTJZSA-N	508.084	3.871	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)CC2)cc1Cl	226047369	KPMDWYBSUGJTGW-UHFFFAOYSA-N	531.034	3.837	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)C1	260743297	ONVPNSFXILOSJL-WNCULLNHSA-N	563.676	3.515	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3CN3CCCC3)Oc3cc(C)ccc32)cc1	260895075	IBOVKNYNTBBQJC-MUUNZHRXSA-N	535.666	3.872	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260929483	WHIAESKMALZEGD-HXUWFJFHSA-N	521.655	3.570	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	408614559	DQKVACJOLXDZRU-HSZRJFAPSA-N	537.638	3.828	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NCCCOC)c2ccc(C)cc2)cc1	408629708	GPVIWPXUUOWLLY-UHFFFAOYSA-N	539.654	3.994	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccccc4OC(C)C)c(=O)n32)cc1OCC	408933978	CAMLENDZLQHOLC-VVIXHQMUSA-N	522.623	3.603	0	40	KHAB	
CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(I)cc1	409061566	FSDKYKMOILUFQV-UHFFFAOYSA-N	535.411	3.872	0	40	KHAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N4CCOCC4)c4c(CC)cccc34)NC2=S)cc1	409138163	YMJHQODTIDEFNG-JLPGSUDCSA-N	518.639	3.723	0	40	KHAB	
COc1ccc(NC(SCC(=O)Nc2ccc(F)c(Cl)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409377359	GXPWYWQIPACCRM-UHFFFAOYSA-N	506.943	3.534	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(C)cc2C)c1	409387533	RHWVTIRFWIJKSE-RPWUZVMVSA-N	521.522	3.795	0	40	KHAB	
O=CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2CN(Cc2ccccc2OC(F)(F)F)CC3=O)CC1	514287345	UGGDGJYQTUYSLZ-NEDSOWOLSA-N	614.665	3.691	0	40	KHAB	
COc1cc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)ccc1OCCCn1ccnc1C	585274500	ZDGQWDYBEQHXAD-HHHXNRCGSA-N	516.038	3.965	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)S(=O)(=O)c1cccc(C(F)(F)F)c1)OCCO3	1222181	CQRSBDVEKBUKBM-GOSISDBHSA-N	524.517	3.688	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(OC)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O	1375612	IFEAJUUQLIPJFI-XMMPIXPASA-N	518.618	3.857	0	40	KHAB	
C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c(-c2ccccc2)n(C)c2ccccc12	3315223	UXPTVTYJRPWNES-NSYGIPOTSA-N	541.025	3.953	0	40	KHAB	
O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)Nc1ccc(Cl)cc1Cl	3359013	XSTUJNPTKNNRQV-UHFFFAOYSA-N	502.401	3.886	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccc2ncccc2c1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N	6074610	URPIONHHXQLIMU-JOCHJYFZSA-N	534.617	3.810	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)cc1	6075175	KIBZMPZKSAPTDY-QHCPKHFHSA-N	505.529	3.703	0	40	KHAB	
COc1cc([C@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2cnccn2)cc(OC)c1OC	6906432	OTUWCRQSZYVNKP-RUZDIDTESA-N	516.554	3.796	0	40	KHAB	
Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	9193705	RQEQWFBTWHXFPJ-CUBQBAPOSA-N	515.589	3.944	0	40	KHAB	
CC(=O)Nc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N(C(C)C)C(C)C)c3ccccc23)c1	10460919	LLENSPBYQXYPDS-UHFFFAOYSA-N	512.632	3.658	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccccc1Cl	12294087	BDILJFQWKORFIR-UBXANZILSA-N	503.407	3.732	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1cccs1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21	12482879	GZRVYGQTNMZHCI-QFQXNSOFSA-N	503.628	3.601	0	40	KHAB	
O=C(CNS(=O)(=O)c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1	12564504	WRUVJCDSYRATPG-UHFFFAOYSA-N	514.412	3.711	0	40	KHAB	
CCOCC(=O)N[C@@H]1CCc2cc(OC(=O)COCC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21	17249129	NGSBHZFTKFWKBZ-LJQANCHMSA-N	531.627	3.535	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)cc2c1	19941397	NSUNPALIFBJAQG-RBJSKKJNSA-N	527.673	3.784	0	40	KHAB	
C[C@@H]1C[C@H](C(F)(F)F)n2nc(C(=O)OCC(=O)Nc3ccc(I)cc3)cc2N1	20569457	MBUMCVJZWWFOGJ-NOZJJQNGSA-N	508.238	3.591	0	40	KHAB	
O=C(CCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccccc2c1=O)N1CCCC1	20644255	LXJWHQIAGLNCGV-UHFFFAOYSA-N	510.019	3.753	0	40	KHAB	
CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)S(C)(=O)=O)cc1	59858518	WXZPOQAWFODYTL-LJQANCHMSA-N	531.656	3.988	0	40	KHAB	
COc1ccc(Br)cc1CN(C)Cn1nc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)oc1=S	102990935	FQXLCCRWZNUUIG-UHFFFAOYSA-N	569.503	3.754	0	40	KHAB	
O=C(O)C1=C(C(=O)O)[C@H]2c3ccccc3[C@H]1c1cc3c(cc12)[C@@H]1C(C(=O)O)=C(C(=O)O)[C@H]3c2ccccc21	104031151	PYEQBKNSFFKWIA-MYGLTJDJSA-N	506.466	3.800	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	208543465	MVFCUSOBOZRKJQ-FNUHDPNESA-N	543.439	3.578	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cc(Cl)ccc4OC)C3)cc2)CC1	222598252	UHJNEIZJVCWUCW-KRWDZBQOSA-N	521.035	3.983	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	222625688	SJYFTXNSKLYJCQ-NRFANRHFSA-N	512.047	3.886	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222710155	MGYLFFRYUFJKQX-LBPRGKRZSA-N	524.829	3.715	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1	222782550	SFOUGOZTQSSNJL-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222897288	FXWWJXBXJPAIDX-IBGZPJMESA-N	513.635	3.931	0	40	KHAB	
COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCCO)cc1OC	223104955	LCCVFFXYFAJWNC-XMMPIXPASA-N	511.018	3.648	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223255979	GUOAGLMITVWDNC-QGZVFWFLSA-N	528.046	3.587	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223268208	UMRWUQDWBLPTJI-FQEVSTJZSA-N	558.484	3.822	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223433980	SMHLCRCFGLGEBT-MHZLTWQESA-N	553.656	3.571	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223617507	CSQGYIJWNVXXLW-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N(C)Cc1nc(-c2cccc(Cl)c2)no1	223831788	YZZDNFBHJCXLAA-UHFFFAOYSA-N	519.023	3.774	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223948109	MVWXSTFIFLUSRI-MRXNPFEDSA-N	589.350	3.921	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224038777	PMNLEXKPRLPSOG-GOSISDBHSA-N	552.093	3.947	0	40	KHAB	
COc1ccccc1OCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	224234113	SOXKTLKPULCIBV-HSZRJFAPSA-N	502.976	3.500	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	224370979	SZGHIWSCIFNRBP-AREMUKBSSA-N	541.645	3.973	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224776635	WAOAAAMMJSXIEE-IBGZPJMESA-N	564.104	3.743	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225183461	HJAVQPWMIVTLOE-QHCPKHFHSA-N	531.675	3.604	0	40	KHAB	
CCOc1ccc(-c2noc(CN(C)C(=O)CCCN(c3cccc(C)c3C)S(C)(=O)=O)n2)cc1	225372526	YAHKQWYBIZLSGM-UHFFFAOYSA-N	500.621	3.957	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225569207	KAARNNMBRKFDMI-NDEPHWFRSA-N	551.709	3.936	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225575011	XBZPIWOZTVABEA-UKILVPOCSA-N	530.735	3.947	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1	225734746	RWKDTLUKQWSHGF-NDEPHWFRSA-N	551.709	3.874	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260842184	BJHSLPLKVMFTBE-HHHXNRCGSA-N	579.719	3.697	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	260869099	KAYJWABEQOBBIO-MUUNZHRXSA-N	551.709	3.934	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1	260907834	XEIFQKJDPSTLQH-MUUNZHRXSA-N	551.709	3.934	0	40	KHAB	
CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	408617840	JYYAGKNFIRKRDO-UHFFFAOYSA-N	541.601	3.913	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1	408678949	GIYHZFZDWSEQTH-GOSISDBHSA-N	549.696	3.905	0	40	KHAB	
CCOc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1S(=O)(=O)N1CCCC1	408699722	YUVIANWQUHYZSS-UHFFFAOYSA-N	511.566	3.851	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	409056608	HLGBJWPWFJHKFK-UHFFFAOYSA-N	572.890	3.580	0	40	KHAB	
CCc1ccc(N2C(=O)/C(=C/c3ccc(O)c(I)c3)N(CC(=O)OC)C2=S)cc1	409061938	KEMFJQOQUPLRMR-BOPFTXTBSA-N	522.364	3.707	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409146414	SOLXKIKAZRXSHF-UHFFFAOYSA-N	516.547	3.854	0	40	KHAB	
CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(I)c(O)c(OCC)c2)C1=O	409205653	DPGXFXWMKMKCMU-NTEUORMPSA-N	505.330	3.775	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1	409410654	ZFTKGQPPOHJVAN-ODLFYWEKSA-N	580.546	3.803	0	40	KHAB	
COc1ccc(-n2c(=O)c3c(n4c(SCC(N)=O)nnc24)-c2ccccc2CC32CCCCC2)cc1	986062	AQMHFZKBGPAGEU-UHFFFAOYSA-N	501.612	3.891	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OCC)c(C)c3C)CC2)c(C)c1C	2702345	UXGCVJXKACCUJB-UHFFFAOYSA-N	524.705	3.803	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCCC(C)C)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6601647	GLPXMYVBTPIZDU-HSZRJFAPSA-N	541.649	3.908	0	40	KHAB	
COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNS(=O)(=O)c3ccc(Cl)cc3)n(C)n2)cc1OC	8635512	LCDXYZDQGLPMQM-WEYGHZABSA-N	531.078	3.914	0	40	KHAB	biogenic,in-vitro
O[C@H](CNCCCN1CCOCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21	12524575	BZDSSPKDHXTSLA-GOSISDBHSA-N	525.285	3.992	0	40	KHAB	
Cc1c(C(=O)OCC(=O)N2CCN(CCOc3ccccc3)CC2)oc2ccc(Br)cc12	12794437	QSWFKFADGDEOBI-UHFFFAOYSA-N	501.377	3.884	0	40	KHAB	
CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1	13138151	WJMHTPHIMSFGEL-UHFFFAOYSA-N	500.665	3.575	0	40	KHAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)cc1Cl	13678511	QMCZJRCVLYVQCF-OAHLLOKOSA-N	505.980	3.665	0	40	KHAB	
CCCCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1	13895770	NKCOWLWYKNUAEG-UHFFFAOYSA-N	505.446	3.849	0	40	KHAB	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2c(S(=O)(=O)N3CCOCC3)cccc12	16574990	UJKCHVRTSUGFKD-RUZDIDTESA-N	525.627	3.750	0	40	KHAB	
CCOC(=O)C1=C(CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)NC(=O)N[C@H]1c1ccco1	24014439	BDKSNUYESSFHIH-INIZCTEOSA-N	509.375	3.522	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	59852210	GEQHGZWHRNFQHQ-UHFFFAOYSA-N	614.529	3.510	0	40	KHAB	
CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1	59881823	UZYDAGFOYIFHLE-QGZVFWFLSA-N	535.619	3.818	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)S(C)(=O)=O)cc1OC	59888066	CFLXNRLSQCOFOX-UHFFFAOYSA-N	547.655	3.526	0	40	KHAB	
CCn1cc(C(=O)N(C)C2CCCCC2)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1	67337992	RLMSNFXFDCUDQJ-UHFFFAOYSA-N	508.088	3.780	0	40	KHAB	
CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)C1=CC[C@H]3[C@@]4(C)CC[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(C(=O)O)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O	67913312	CFAJIMXUZRPYDP-FYDGYDPQSA-N	634.807	3.732	0	40	KHAB	biogenic,in-vitro
CC1(C)[C@H](C(=O)OC[C@H](O)CN2CCN(C/C=C/c3ccccc3)CC2)CC[C@]1(C)C(=O)OC[C@H](O)CN1CCN(C/C=C/c2ccccc2)CC1	97997132	IQISTGJVJKTXQY-HZELUQEQSA-N	716.964	3.899	0	40	KHAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1	98050194	FJRVRTWCNNEUSD-UHFFFAOYSA-N	534.704	3.542	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)cc1	100277555	LGEBHUCTNZRCFT-WNCULLNHSA-N	579.057	3.969	0	40	KHAB	
COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCCc4ccccc4)C(=O)N23)cc1OC	102747657	HIWXUZBSLQMBPU-RUZDIDTESA-N	599.713	3.503	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4)CCN3S(=O)(=O)c3ccccc3)cc2)c(C)c1	197826903	SSKVWGUNCQVBCO-PMERELPUSA-N	668.819	3.807	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCc2ccccc2)cc1	222870064	OBUAQXPZFYJUGN-OAQYLSRUSA-N	525.646	3.790	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	222980140	QWCNXZVDLWVUIU-GOSISDBHSA-N	512.047	3.887	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	223269145	LJKHBNCEZJOATN-IBGZPJMESA-N	509.619	3.845	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223343155	DQDPIEKWKKABTM-GOSISDBHSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223771238	UCUFCYBMBIFYSA-NDEPHWFRSA-N	551.709	3.872	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223958827	VGPQMAVKFOYHRW-KRWDZBQOSA-N	514.475	3.948	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224074982	DWZMUIYDHFFMSD-SFHVURJKSA-N	509.619	3.843	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224382451	GKCNOSPPIOURLR-HSZRJFAPSA-N	533.666	3.775	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224991136	JTBZUWPCUXZZSV-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225375155	IBTCTNBDEFTNPZ-NHCUHLMSSA-N	525.671	3.801	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225531627	AOJXLLHHHBRVGT-VWLOTQADSA-N	572.525	3.910	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	225625992	FOTKVWPZTIDHBV-VWLOTQADSA-N	528.074	3.801	0	40	KHAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCCSc1nc(-c2ccccc2)n[nH]1	225996350	GSXRIFNVNIXNKF-UHFFFAOYSA-N	507.641	3.571	0	40	KHAB	
CC(C)(O)[C@H]1CC[C@](C)([C@@H]2CC3(CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)CO2)O1	257233119	GNXAPWAGPSKULX-SVFBPWRDSA-N	502.471	3.718	0	40	KHAB	
COc1ccc(C(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)cc1OC	257277277	NXEMDHBGKRXQFW-MHZLTWQESA-N	517.022	3.908	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(C)cc2)cc1	260759131	NTZUABYHTMYRKH-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c1	408572577	KLBCULHRTUXHIJ-UHFFFAOYSA-N	502.640	3.870	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCSCc2c(Cl)cccc2Cl)S(C)(=O)=O)c1	409024521	CJYZSTNLYSXJME-UHFFFAOYSA-N	507.461	3.826	0	40	KHAB	
CN1CCN(CC(=O)N2CCCN(Cc3ccc(Cl)cc3)CCCN(C(=O)C3CC3)c3ccccc3C2)CC1	643571585	FKHBRJXELUWAHA-UHFFFAOYSA-N	552.163	3.955	0	40	KHAB	
COCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)Cn2cccn2)Cc2ccccc21	643571793	LEMRVKBAXJBYOR-UHFFFAOYSA-N	524.065	3.841	0	40	KHAB	
CCCCCC(=O)N1CC(=O)N2CC[C@@H](CC(=O)NCCN3CCCC3)[C@@H](C=CCOc3ccccc3C1)C2	958317720	HPCMUHXOWSIQIP-UIOOFZCWSA-N	538.733	3.611	0	40	KHAB	
COc1ccc(NC(=O)CN2CC[C@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)cc1Cl	2037879230	GYQRSZJDHYEPKI-VCTRFXNDSA-N	609.167	3.968	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)s3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	685398	RVBOZFAVEAGAAL-ZZODWALSSA-N	549.468	3.640	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	2182173	GEADSSDEHCCAEU-GTWFGUSFSA-N	558.612	3.854	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3c(Cl)cccc3Cl)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1	2665712	BYOTUMNJLJMGRK-IYMWYRQMSA-N	547.416	3.649	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cc(C)ccc4C)CC3)cc2c1	6134178	IERQTCMRQZGBAQ-UFHPHHKVSA-N	543.672	3.621	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	8443560	XRXBZEOSLTWRSX-KMBIYUNPSA-N	574.611	3.774	0	40	KHAB	
Cn1c(=O)c2c(nc(N3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)n2Cc2ccccc2)n(C)c1=O	8775082	ZSBJCQKYEGRGTL-UHFFFAOYSA-N	535.648	3.635	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2c[nH]c3ccccc23)c1N	12467838	BDLOQTNMKLQYFO-OAQYLSRUSA-N	522.656	3.810	0	40	KHAB	
CCN(CC)C(=O)CSc1nnc2n(-c3cccc(Cl)c3)c(=O)c3c4c(sc3n12)CN(C)CC4	20358388	UMLIFHSRLIYEJR-UHFFFAOYSA-N	517.080	3.697	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	60016651	VDGSREJQAGXRSK-UHFFFAOYSA-N	575.709	3.841	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1	60028325	GXOXESCUTKPSFS-UHFFFAOYSA-N	549.646	3.740	0	40	KHAB	
COc1ccc(CC(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCC(n4c(=O)[nH]c5ccccc54)CC3)C2)cc1	67878675	BUSGCSAPYKSHEJ-GOTSBHOMSA-N	534.657	3.547	0	40	KHAB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	100188525	GEADSSDEHCCAEU-OCEWKHMESA-N	558.612	3.854	0	40	KHAB	
O=C1OC(c2ccccc2)=N/C1=C/c1cc(I)cc(I)c1O	100455766	GQSDLJQKJFOCCW-NTUHNPAUSA-N	517.060	3.946	0	40	KHAB	
COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1	102094458	QIWUHHZFNKGBCP-UHFFFAOYSA-N	539.562	3.694	0	40	KHAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl	102959172	PMIVIBTWPDXZKK-UHFFFAOYSA-N	532.899	3.734	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)cc1	103089736	KHIFPGUVRPLNGU-IBGZPJMESA-N	585.082	3.993	0	40	KHAB	
CN1CCN(C(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(Br)cc2)CC1	112253984	FBVYLIPXCLOKIN-UHFFFAOYSA-N	535.291	3.721	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	163656912	XDLHQXWLGDVOCJ-BYHQVZLYSA-N	732.334	3.730	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(I)c1OC	205805759	SSSYYRVHKHAXKB-LFIBNONCSA-N	530.384	3.747	0	40	KHAB	
O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCCSc1nc(-c2ccccc2)n[nH]1	222861652	DIRAYKYWUJKZKZ-UHFFFAOYSA-N	535.695	3.834	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222876187	QMYGZLBZFXXHAT-HHHXNRCGSA-N	537.682	3.628	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223220666	MUTPDILFCAUZGR-AREMUKBSSA-N	541.645	3.724	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223346290	KSLZSSAKQLFFPX-JOCHJYFZSA-N	541.089	3.814	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223369545	ZFCFACDYJUMUGW-INIZCTEOSA-N	540.469	3.862	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223668912	AFJMHDMLGQYHTN-VWLOTQADSA-N	547.718	3.972	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223842955	LBAWWRJQUVTCNS-QGZVFWFLSA-N	510.031	3.721	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224994898	KWFUUVRIRMLRTD-QFIPXVFZSA-N	643.759	3.868	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1Cl	260749120	SVTVZBAGSFGPMV-SKCUWOTOSA-N	598.121	3.902	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260768958	FZXJEIITNOHCPN-OAQYLSRUSA-N	545.702	3.726	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260824137	XPVCNXKLDSQGJM-LJQANCHMSA-N	536.094	3.899	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	260886846	POUPGYJZIUICFR-HHHXNRCGSA-N	581.735	3.943	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccc(I)cc1	408595977	YKWAOQPSNNUKID-LZYBPNLTSA-N	556.740	3.900	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C	408625524	SUVWOHLCHNWFDG-QHCPKHFHSA-N	521.683	3.994	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1	408653563	ILYLPFPMKCVSKD-QGZVFWFLSA-N	530.419	3.730	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)cc2)cc1	408677598	AYZXSOJSZHBPBH-BSDZUQITSA-N	504.539	3.751	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1C(=O)N1CCOCC1	408714995	URZQJBVDXWNBAJ-UHFFFAOYSA-N	561.707	3.791	0	40	KHAB	
CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n21	409018415	UXKXVRNMFWGEQL-QFVBLGFASA-N	587.492	3.595	0	40	KHAB	
CN(c1cccc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O	409115631	NDUNSTMVJZGJGU-UHFFFAOYSA-N	552.472	3.679	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(I)cc3)cc2)C1=O)N1CCOCC1	409135704	QGAMXLXSTOSYKG-DEDYPNTBSA-N	564.401	3.765	0	40	KHAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(F)cc2)C1=O	409238460	AEJKVKREBBBRKO-HZHRSRAPSA-N	546.555	3.946	0	40	KHAB	
COc1ccc(Br)cc1NC(=O)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O	409377863	LSCKPLPCIFXMSB-LEWJYISDSA-N	542.338	3.932	0	40	KHAB	
COc1ccccc1N1CCN([C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2Cc2ccco2)CC1	1381875	ZNECAOBQZBYJSA-HHHXNRCGSA-N	525.613	3.693	0	40	KHAB	
COC(=O)CSc1nc2ccc(NC(=O)CSc3nnc(-c4ccc(N)cc4)n3C)cc2s1	2189397	LHPWNFMDIWTSBD-UHFFFAOYSA-N	500.631	3.670	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	2279532	IFHZAQFFGKULHX-DPWKNNTCSA-N	503.805	3.824	0	40	KHAB	
O=C(COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1	4157454	LZCWKWTUAHYDHP-CVEIQFNMSA-N	595.092	3.667	0	40	KHAB	
COc1cc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3c(C)cc(C)cc3C)c(=O)[nH]c2cc1OC	6300240	AXQOXFKUVJTQHZ-NRFANRHFSA-N	500.617	3.840	0	40	KHAB	
CN1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)(N(Cc2ccccc2)C(=O)CN2C[C@H](c3ccccc3)NC2=S)CC1	8695936	QSIANUOVRVWWLA-WJOKGBTCSA-N	626.827	3.886	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	12479818	VFXCWQWPUPRKPV-UFHPHHKVSA-N	513.598	3.505	0	40	KHAB	
Cc1ccc(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)cc1S(=O)(=O)N1CCOCC1	12582387	UBJBDJLXOUIBNT-UHFFFAOYSA-N	518.686	3.630	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1OC	13029592	RLYRUCAVTUYTQX-RBISFHTESA-N	535.645	3.646	0	40	KHAB	
COc1ccc(CCN2C(=O)C[C@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1OC	22782605	ZUBYGKHFFFCHHL-SANMLTNESA-N	513.638	3.781	0	40	KHAB	
O=C(Nc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1	33353533	JEEUGUWGJHAFSM-UHFFFAOYSA-N	582.704	3.760	0	40	KHAB	
CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1	59881819	UZYDAGFOYIFHLE-KRWDZBQOSA-N	535.619	3.818	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)S(C)(=O)=O)cc1OC	59887895	ZPFTXCCBCOSZEE-UHFFFAOYSA-N	598.497	3.672	0	40	KHAB	
CN1CCN(C(=O)C[C@@H](c2ccc(O)cc2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1	96222478	GMHSJGFXROZDRP-NRFANRHFSA-N	500.551	3.873	0	40	KHAB	biogenic
Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)s2)c1	97961328	AFDUXUFXYISJTC-UHFFFAOYSA-N	531.685	3.923	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	100188528	GEADSSDEHCCAEU-MKWGYRPRSA-N	558.612	3.854	0	40	KHAB	
COCCNC(=O)[C@@H](c1ccccc1F)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cccc2ccccc12	100410257	AJSNTNREAQPXNE-MUUNZHRXSA-N	549.624	3.794	0	40	KHAB	
COc1ccc([C@@H]2c3sc(=S)n(C)c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]45)[C@@H]32)cc1	100912512	IQSDPJSZTKVEHJ-XDTKVKNJSA-N	516.666	3.773	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCC(N(C)C)CC4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	105498526	LWFNJWAUDJCYES-GJISQHIDSA-N	555.100	3.575	0	40	KHAB	
CC(=O)N[C@H]1[C@H](OC(=N)C(Cl)(Cl)Cl)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1OC(=O)c1ccccc1	106051484	KXEHVNPBAPICIP-BHNQRHOYSA-N	557.814	3.920	0	40	KHAB	in-vitro
CCOc1ccc(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	113938488	SVHVUBLFSRJGRP-UHFFFAOYSA-N	500.573	3.945	0	40	KHAB	
COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)Nc1cc(C)ccc1Br	150428253	CLODZKGMUIRHIY-UHFFFAOYSA-N	640.534	3.645	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c2ccccc2OC)cc1	216129523	HSVLBWWYJREWJK-UHFFFAOYSA-N	582.660	3.734	0	40	KHAB	
CC(C)(C)c1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)cc1	216329270	QZWFFDNSRJFVQW-UHFFFAOYSA-N	516.645	3.585	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3cc(OC)ccc3OC)Oc3ccccc32)cc1	222710505	QBYIKCUJFABPFT-GKVSMKOHSA-N	512.584	3.546	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222773571	AGMUUBCOWZEAOR-AWEZNQCLSA-N	536.428	3.981	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	222788134	BHCKBIFLVNKDPB-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](Cc2ccccc2)C(=O)NCCCOC)cc1	223233853	NZRCLIHOTFMPAM-SSEXGKCCSA-N	595.762	3.719	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223690229	SLAYKBSPYXGUMR-JOCHJYFZSA-N	552.535	3.980	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223804361	LYAKXDYITCJIFZ-QFIPXVFZSA-N	512.047	3.969	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCCO2	224110210	ZVKHDVZXUZBLCM-SFHVURJKSA-N	596.544	3.708	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224309846	OYOOGRJRJKVCTE-NRFANRHFSA-N	535.682	3.960	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224578458	NLRPHSGJYZKAJB-SANMLTNESA-N	529.703	3.944	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	224669345	BJAZWWYTMIAHKU-SFHVURJKSA-N	512.047	3.967	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224691413	RSPCUTPAHBXAJB-HSZRJFAPSA-N	566.120	3.847	0	40	KHAB	
CS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1	225389941	FYEXEPMXONHXFM-BJKOFHAPSA-N	504.641	3.875	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	225600662	URRWXORQENSIKN-INIZCTEOSA-N	500.448	3.701	0	40	KHAB	
CN(c1ccc(CC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1)S(C)(=O)=O	225975269	UWJPISBQYLHWBE-UHFFFAOYSA-N	534.059	3.668	0	40	KHAB	
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)c4cccc(Cl)c4F)CC3)n2)[nH]n1	257248565	JEFQSSJDAVRNDU-UHFFFAOYSA-N	527.048	3.891	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260826011	YCTFJBLPJAXJFM-OAQYLSRUSA-N	515.676	3.636	0	40	KHAB	
COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)c1	408668238	VETNINRDMCTDLB-CYBMUJFWSA-N	525.783	3.963	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)Cn1nc(CNC(=O)c2ccccc2C)n(C)c1=S	409152232	JUSFJQHZXJWGEL-UHFFFAOYSA-N	535.411	3.741	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@H]1c1cccc(OC)c1	409174181	LVLAMYPOOSZFQS-YLUGWWQMSA-N	662.768	3.758	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1cccc(F)c1	409182886	POICMKDTMJRWMS-UHFFFAOYSA-N	511.984	3.685	0	40	KHAB	
CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(I)cc1	409356522	HGTGEQQAETXWHX-UHFFFAOYSA-N	539.374	3.703	0	40	KHAB	
CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)c2ccc3c(c2)OCO3)CCO1	585282899	BPIQOGFYTZTHEE-GDLZYMKVSA-N	520.557	3.893	0	40	KHAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2cc(C)ccc2C(C)C)CC(=O)N[C@H](Cc2ccccc2)C1=O	643579284	WDNJWBHDLVWKKT-XZWHSSHBSA-N	628.770	3.771	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN3CCC(OC)CC3)cc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643585153	REQYYGZDLZPXHL-PXLJZGITSA-N	697.877	3.851	0	40	KHAB	
COc1cccc([C@@H]2[C@@H](C(C)C)CN(C(C)=O)C[C@H](OC)[C@@H](O)[C@@H](O)COCCCCN2C(=O)CSc2nnc(-c3cccs3)n2C)c1	643913262	NUMDBKFWXUSLBL-ZYWAKEDNSA-N	703.928	3.882	0	40	KHAB	
CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(I)c3)cc2)CC1	4109409	FNGNLKYVWBDWJK-UHFFFAOYSA-N	536.439	3.867	0	40	KHAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(C)o2)cc1	6822069	FBZINQYROQLMTG-QHCPKHFHSA-N	517.611	3.993	0	40	KHAB	
O=C(CCCn1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O)NCCc1ccccc1	11847553	YOAYAUFNVZHPTE-UHFFFAOYSA-N	504.612	3.537	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1F	12483051	JBMDFQMPKCIZAV-PPHZAIPVSA-N	517.561	3.649	0	40	KHAB	
CCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1	12536241	ZDZBNRXAUCJYHV-UHFFFAOYSA-N	509.584	3.799	0	40	KHAB	
CC(C)CNC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	13679263	SJQDZIPBTOFUTB-VWLOTQADSA-N	507.612	3.809	0	40	KHAB	
CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OCC	38152223	FHSRPPAXZJYXGF-UHFFFAOYSA-N	547.674	3.768	0	40	KHAB	
COc1ccccc1OCCNC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1	59475225	PCRJDALTQNUPFE-UHFFFAOYSA-N	519.417	3.848	0	40	KHAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)S(C)(=O)=O)c1	59882093	APBIEUWUYKBPEI-UHFFFAOYSA-N	568.471	3.663	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1OC	100309072	WNUBGLOGMDDMJI-DEOSSOPVSA-N	551.669	3.674	0	40	KHAB	
CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)c2cccc(Br)c2)c1	102213503	AXIAJULXNUOZQD-UHFFFAOYSA-N	546.399	3.983	0	40	KHAB	
CCCCn1c(CCC(=O)OCC(=O)Nc2ccccc2Cl)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	103061040	PRXDBAHNTNXPRV-UHFFFAOYSA-N	563.076	3.625	0	40	KHAB	
COC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(OC)c(COc4ccccc4C)c3)c(=O)n12	105263037	JWEQRJSCTFBRSI-SISYJJDBSA-N	556.640	3.755	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	106160404	DCWHMOZYTAPDMZ-SFHVURJKSA-N	524.430	3.808	0	40	KHAB	
Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1	139736653	CIXDUZLANZOQRE-QFIPXVFZSA-N	536.031	3.615	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(=O)(=O)c2ccc(F)cc2)cc1	216495599	PSQVDSIWXQSXLI-UHFFFAOYSA-N	579.672	3.754	0	40	KHAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2c3ccc(Br)cc3C[C@@H]2C)C1	222623284	DVBVVQXLSKVXAE-LSDHHAIUSA-N	511.413	3.975	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)NC)S(=O)(=O)c1ccccc1	222925791	GLWSJXAVGCIMBD-DEOSSOPVSA-N	523.655	3.834	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223259665	AFCCTVCAADAVRO-MHZLTWQESA-N	521.683	3.700	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223730212	XFFGVTZHHVPYTA-HSZRJFAPSA-N	509.619	3.763	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223746150	RJNCZPIAQDEWDN-NDEPHWFRSA-N	551.709	3.800	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223867746	LPRLMASXLBXITQ-NRFANRHFSA-N	571.671	3.982	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223885123	IQPOBWGRQKYKKZ-INIZCTEOSA-N	528.021	3.860	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223940168	LWULVYVSUAESOH-KRWDZBQOSA-N	514.475	3.930	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1	224013890	IKCHILVLQUERTC-JOCHJYFZSA-N	553.681	3.843	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224088141	NMERHPAXLQPLEY-IBGZPJMESA-N	506.068	3.625	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224340286	YFDNDOZJILYQFX-HSZRJFAPSA-N	566.120	3.989	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	224510697	WABWIEBJOIWKFC-JOCHJYFZSA-N	509.672	3.692	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224907084	CGMKRDCZDFTLOE-MRXNPFEDSA-N	540.469	3.862	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224962685	LNAQNVLXUMAHQH-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
COC(=O)c1c(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)sc2c1CCCC2	225201119	RTIAIILHMSBCIW-UHFFFAOYSA-N	513.022	3.972	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	225217314	CRQQHVBNSLDBER-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	225382471	SQKDQOWOELCDOW-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
COc1ccc([C@H](CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)NS(C)(=O)=O)cc1	225956977	VLVPRYXFYZKWGY-SANMLTNESA-N	507.656	3.609	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)c1	245228189	JOOJCZWILKLZFQ-NSYGIPOTSA-N	533.050	3.994	0	40	KHAB	
C[C@H](O)Cn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)nc2ccc(Br)cc2c1=O	245263489	AHKGIAGIUOKOKS-QLFBSQMISA-N	502.434	3.998	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@H]3C2=O)c1	248127899	INFMZOKDRQGTML-CMSZEEODSA-N	526.980	3.998	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	260574189	QEUXQRWWPVBEKI-JOCHJYFZSA-N	507.656	3.916	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260858651	ATOVOELOVKNSEC-QGZVFWFLSA-N	574.527	3.966	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260921114	STLRHXVNQZMDSX-LJQANCHMSA-N	524.083	3.613	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1	408677298	CDRRUMPHJCVHAM-UHFFFAOYSA-N	546.086	3.690	0	40	KHAB	
CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)cc2)cc1	408701868	HODGSYQNGCXBGS-UHFFFAOYSA-N	519.670	3.882	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1	409000944	OARYXUZTIMRXJF-FBRKSOCZSA-N	556.640	3.961	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409160381	WRMJZAMRYMXFKJ-IGSWSUAKSA-N	557.619	3.722	0	40	KHAB	
CCOc1cc([C@@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1c(C)cc(Br)cc1C	409385767	KBVCTYGLCLFNIS-KRWDZBQOSA-N	514.380	3.658	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3OCC(=O)Nc3ccc(Cl)cc3)C2=O)o1	409400548	SZAQWSRRDUSHMW-XDHOZWIPSA-N	539.928	3.839	0	40	KHAB	
CCc1nccn1CCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)c(F)c3)C2)cc1OC	585285053	BXZLOEBJECANLI-BDYUSTAISA-N	534.028	3.702	0	40	KHAB	
O=C(c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2)N1CCC[C@@H](CO)C1	643579672	ACZCKHYGKFHNGK-AREMUKBSSA-N	515.654	3.928	0	40	KHAB	
CC(=O)c1cccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1	919523	MGYNXYWBUXQWGH-UHFFFAOYSA-N	548.573	3.622	0	40	KHAB	
CCC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(OC)cc1OC	6501411	WAQIMYDDDSWODL-OAQYLSRUSA-N	510.595	3.519	0	40	KHAB	
CCCCNC(=O)C[C@H]1N=C2c3ccccc3N=C(SCC(=O)NCc3ccccc3Cl)N2C1=O	8594940	RVPADPWBPUKLFM-HXUWFJFHSA-N	512.035	3.655	0	40	KHAB	
O=C([C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1)N1CCN(C(=O)[C@@H]2CCCO2)CC1	8766624	COLBXJNAUDOCOC-OFVILXPXSA-N	549.071	3.915	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)ccc1O[C@@H](C)CC	9295484	UWFSNAUTVYUILG-ZZPPXZPOSA-N	506.624	3.984	0	40	KHAB	
CCOc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2ccccc2)cc1	9309532	QJWSYVFXTLBKOI-UHFFFAOYSA-N	509.613	3.711	0	40	KHAB	
Cc1cc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(OC(=O)c5ccco5)cc4)cc3C2=O)no1	9500025	GLCIDIQAXIDVHG-UHFFFAOYSA-N	500.419	3.636	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)cc2)cc1	12481483	YWHGJFYJHZDQDV-VAVYLYDRSA-N	527.625	3.814	0	40	KHAB	
CCOc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	12490016	KKISJNXTYKWOOB-BVAGGSTKSA-N	521.639	3.946	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(=O)c1cccs1	12490412	FMCBVXQFKRKYCD-DEOSSOPVSA-N	507.612	3.891	0	40	KHAB	
O=C(O)C[C@@]12CSc3[nH]c(=O)sc3[C@H]1c1cc(Br)cc(Br)c1OC2=O	13017235	PUUSCKANKZEDLS-RFAUZJTJSA-N	507.181	3.579	0	40	KHAB	
COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1OC	14276606	KFGGRASOYJBFGZ-UHFFFAOYSA-N	504.612	3.793	0	40	KHAB	
Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	16045121	OJUYCRYMLYYPBK-UHFFFAOYSA-N	506.580	3.806	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)C2=O)cc1	18217998	JWHAPBXSKACYTL-NRFANRHFSA-N	505.493	3.970	0	40	KHAB	
COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=N[C@H](CCC(=O)N4CCN(c5ccccc5)CC4)C(=O)N23)cc1OC	29749320	FKKGRNWSWLOJSS-MUUNZHRXSA-N	654.793	3.883	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1)S(C)(=O)=O	59888575	AEWHCDQYEAYZQW-UHFFFAOYSA-N	531.656	3.908	0	40	KHAB	
COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)Nc6ccccc6)C(=O)[C@H]45)[C@H]23)cc1OC	100921717	CXKXDIGSZQWDCA-SPGVQWEOSA-N	577.684	3.566	0	40	KHAB	
CN(c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccc(Br)cc1	102820218	PCIVDOUJLHCTEB-UHFFFAOYSA-N	533.400	3.698	0	40	KHAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	103661877	HLBDEIQKPVIENA-XZTKVPSQSA-N	602.976	3.575	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222451963	KNWMAEXZZUWCTC-QHCPKHFHSA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222700129	QEZYBVOWKWJCGE-ZDUSSCGKSA-N	551.290	3.685	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223100023	LJHPPCKYBMXMRG-VWLOTQADSA-N	528.074	3.882	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223195562	BOLCZLNTBSBZIV-MUUNZHRXSA-N	551.709	3.936	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223298606	CJFUGYZUNOFTKS-LJQANCHMSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223394168	POUNLDYLIFHCIA-AREMUKBSSA-N	575.106	3.868	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223455164	WMAIYDAURFLOCH-ATIYNZHBSA-N	547.677	3.694	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223750196	BCKKZPNCTWAPGF-SANMLTNESA-N	602.551	4.000	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224309613	FGPNAJFPVPROFD-FQEVSTJZSA-N	521.655	3.570	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224410831	DLWQFVHYRDIQKV-HXUWFJFHSA-N	518.438	3.842	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224491371	IMCCWHVKJCBERK-OAQYLSRUSA-N	530.474	3.712	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224569566	DEBYNHZPTLIXBD-NRFANRHFSA-N	530.474	3.712	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225682499	BSFGZWPLQYCKLP-QGZVFWFLSA-N	531.572	3.800	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1C	226084761	YKNIFXLYGDRAOZ-LXFBAYGMSA-N	563.676	3.515	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(-c4ccccc4)cc3)c3sc(=O)[nH]c3S[C@H]12	245225645	AENRQRIYZAWLBK-FUDHMVDRSA-N	518.616	3.661	0	40	KHAB	
C[C@@]1(O)COCC2(CCN(C(=O)CCCn3c(C(F)(F)F)nc4ccccc43)CC2)C[C@H]1n1cnc2c(N)ncnc21	257243151	IFQMELVEBKWPTC-FQRUVTKNSA-N	586.619	3.579	0	40	KHAB	
NC(=O)C[C@]1(COc2cccc(Cl)c2)CN(Cc2cccc(OCCCN3CCCC3)c2)CCO1	257255647	KIIGDMCCUSHUNO-HHHXNRCGSA-N	502.055	3.730	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@]3(CCN(CC(=O)Nc4ccc5c(c4)OCCCO5)C3)OC[C@@H]2Cc2ccccc2)cc1	257280645	OLRPVAZGYXDGTJ-UCGGBYDDSA-N	591.730	3.872	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)c2ccccc2OC)cc1	260839666	AUKVSGHGKMOVFP-OAQYLSRUSA-N	571.671	3.980	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	260865678	AGSLKCJEKRLFIZ-IRXDYDNUSA-N	528.046	3.586	0	40	KHAB	
C[C@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1)c1ccc(S(C)(=O)=O)cc1	260912290	ATYREHFNIVYHSX-QMHKHESXSA-N	535.043	3.577	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(C/C=C/c2ccccc2)CC1	408622735	QVFSJJJTJLUVCH-QPJJXVBHSA-N	551.640	3.650	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1	408695211	NUOBLRAFFAIKKX-UHFFFAOYSA-N	555.103	3.778	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C)cc2)n2c(s/c(=C\c3cccc(OCC(=O)O)c3)c2=O)=N1	408837511	HMBSWGSHMQPIGO-QFDNUGPTSA-N	539.613	3.646	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)S(C)(=O)=O	408921735	WHZQURFQKSGHRQ-UHFFFAOYSA-N	538.047	3.863	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	409252960	AGGYVMZIWDTYDU-UHFFFAOYSA-N	533.647	3.999	0	40	KHAB	
Cc1cc(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)nn1-c1ccccc1	643555757	BIHKIIKFEDEYAK-LJAQVGFWSA-N	502.615	3.656	0	40	KHAB	
O=C(Nc1nc2ccccc2s1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2c(c1)OCCO2	3313100	QJMWFEWLVFNWOB-HXUWFJFHSA-N	507.593	3.822	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)c(Cl)c1	6134283	FMWYTDMLGLDKBI-GOSISDBHSA-N	507.975	3.760	0	40	KHAB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1	6924488	BWANWVBADBWKSK-HSZRJFAPSA-N	555.632	3.818	0	40	KHAB	
COc1ccc(-c2noc(Cn3c(=O)c4ccccc4n(CC(=O)Nc4cccc(C(F)(F)F)c4)c3=O)n2)cc1	8593777	QRDNUZUFAAZDMS-UHFFFAOYSA-N	551.481	3.928	0	40	KHAB	
COc1ccc(NC(=O)CCCCn2c(=O)c3ccccc3n(CC(=O)NCCC3=CCCCC3)c2=O)cc1	9616928	HMLGAZZBVWXZIF-UHFFFAOYSA-N	532.641	3.988	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(C)cc2)c1	12479648	XVXVUMYXTIONOO-JOCHJYFZSA-N	509.632	3.692	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccccc4)CC3)cc2c1	19940641	QNOTZVLHULQOAT-MHZLTWQESA-N	513.646	3.936	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2Br)cc1OC	20005372	PUFZWASDUSDAFY-HXUWFJFHSA-N	519.417	3.995	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)CC1	26111644	HYXPJZBPVKPDAC-UHFFFAOYSA-N	504.096	3.972	0	40	KHAB	
C[C@]12CCC(=O)N1[C@H](C(=O)Nc1cc(S(=O)(=O)N3CCCCCC3)ccc1OCC(F)(F)F)CS2	38140430	SKNRTCJNBODPHZ-UWJYYQICSA-N	535.610	3.585	0	40	KHAB	
N=C(N)NC(=N)NCCCCCCNC(=N)N/C(=N/c1ccc(Cl)cc1)Nc1ccc(Cl)cc1	59675027	GJWZTZWDFBKFHI-UHFFFAOYSA-N	505.458	3.775	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(Cl)cc4s3)cc2)C[C@@H](C)O1	60209296	HZGVIUOYVDDVEJ-CALCHBBNSA-N	537.107	3.956	0	40	KHAB	
CC(=O)OC[C@]12[C@@H](OC(=O)c3ccoc3)C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(=O)c1ccoc1)[C@@H]2OC(=O)c1ccoc1	77269632	FILAAKXJIYRSAW-IIQYZKLLSA-N	684.647	3.646	0	40	KHAB	biogenic,in-vitro
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@@H](C)C(=O)NC3CCCCC3)n2)cc1OC	100276738	IRNQDHUQLKUMIU-SFHVURJKSA-N	541.052	3.877	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)cc1	100323854	XVOHWNAHCWMGBM-HSZRJFAPSA-N	533.585	3.682	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	100952752	HCLGCTHYKKVADM-MUPHDSPYSA-N	531.428	3.941	0	40	KHAB	
COc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)Nc3c(C)cccc3C)c2=O)cc1OC	101330870	NJESXPGRQJLKKU-UHFFFAOYSA-N	572.662	3.575	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	106049464	HCLGCTHYKKVADM-SARUNTBLSA-N	531.428	3.941	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1	112246411	XAUOEFIAYILORE-UHFFFAOYSA-N	528.030	3.955	0	40	KHAB	
O=C(CN1CCOCC1)Nc1c(C(=O)c2ccccc2)sc2sc(C(=O)c3ccccc3)c(NC(=O)CN3CCOCC3)c12	150346583	SRQQZOSHEZVZAA-UHFFFAOYSA-N	632.764	3.966	0	40	KHAB	
Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N([C@@H](CC(C)C)C(=O)O)C(=O)[C@H]54)[C@H]23)cc1	169708723	RZEQDWUQVYCUPE-FQBOFUFWSA-N	512.653	3.717	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)cc1	216007167	PCGMYFVTOJGVSE-UHFFFAOYSA-N	550.058	3.722	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	222659205	DSDPWPNNUCWNOB-VWLOTQADSA-N	572.525	3.910	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223037610	SGLVQGVPNXWTJS-SFHVURJKSA-N	524.083	3.755	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223089552	DFIWPPBDZXWDQT-IBGZPJMESA-N	521.655	3.713	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	223168471	MVMZKAUKOLWABI-LJQANCHMSA-N	500.448	3.621	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223419099	WNFGBPROJSOSFX-QFIPXVFZSA-N	505.656	3.931	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	223700735	HZBLALANULQLSZ-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	223782428	ZECHNJMKXDTPBI-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	223872033	BWDZUDNNFOPGFQ-LJQANCHMSA-N	505.656	3.833	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224082305	MDZGRIVYCRYCLB-MHZLTWQESA-N	581.735	3.945	0	40	KHAB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224334586	AAXNROMPBCQZLU-QFIPXVFZSA-N	578.540	3.518	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	224559496	SPHHKNPZQHAMJR-HHHXNRCGSA-N	553.681	3.843	0	40	KHAB	
O=C(NCc1cccc(CN2CCOCC2)c1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	224731380	ALWVGDHNTPJGMG-NRFANRHFSA-N	540.513	3.684	0	40	KHAB	
COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)ccc1NS(C)(=O)=O	225418744	OQLVWIVRBJQSKB-ZEQRLZLVSA-N	520.640	3.825	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	225467027	XSTWJWNUVSLJDE-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(-n2cnnc2)c1C	225544200	FQROCYUVDLZVBX-FTJBHMTQSA-N	514.659	3.967	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225663693	QXXDRJROIBHGPF-KRWDZBQOSA-N	514.475	3.949	0	40	KHAB	
CC(C)Sc1nnc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)s1	225882268	FBVPIDVCDRCRDB-UHFFFAOYSA-N	506.631	3.644	0	40	KHAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)C1	226050092	KHTJRPNMQAHXCN-GOSISDBHSA-N	516.595	3.971	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCC2)c1	260804945	QLKAWMKXYCXQQV-OAQYLSRUSA-N	515.676	3.572	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2OC)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1	260987562	CBINTTJBKVVLTN-MUUNZHRXSA-N	581.735	3.882	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1cccc2ccccc12	408651723	DQKGMMZRUAYXJE-HNNXBMFYSA-N	500.338	3.822	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)ccc1Br	408661891	WISKPNIXZXODOU-QGZVFWFLSA-N	530.419	3.730	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	408927937	YQDCVIYLIBYGPA-IBYCJETLSA-N	566.701	3.851	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cccc(O)c3)c2=O)=N1	409037491	CTHQIKQGIAKADJ-RQLGBQGVSA-N	513.015	3.946	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1I	409039429	RACZURNTMISALB-BXDIUNCMSA-N	758.372	3.949	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3Br)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409044730	OWLXUJHGFVJLST-GGARDQMFSA-N	675.554	3.529	0	40	KHAB	
Cc1ccccc1C(=O)N[C@@H](C)c1nnc(SCC(=O)Nc2ccc(I)cc2)n1C	409349020	QIFWDTZIZVHOMQ-AWEZNQCLSA-N	535.411	3.950	0	40	KHAB	
OCCCN(Cc1ccc(OCCN2CCOCC2)cc1)C[C@@H](O)Cn1c2ccccc2c2ccccc21	585271761	HFXGFNGGPAVJKS-AREMUKBSSA-N	517.670	3.751	0	40	KHAB	
CC(=O)N1CCN(Cc2ccc(OCCN(C(C)C)C(C)C)cc2)C[C@@](O)(COc2ccc(F)cc2)C1	2037940795	YKBJBYDIMKCBDF-LJAQVGFWSA-N	515.670	3.798	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1ccc(CN2CCOCC2)o1	885713	YLBQXQSODNLQHT-LEAFIULHSA-N	535.616	3.930	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	931956	WZSFUNWQWGDVNG-WNCULLNHSA-N	501.562	3.636	0	40	KHAB	
COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCc4ccccc4)C(=O)N23)c1	2968152	NYWYOODVAPSSLN-HSZRJFAPSA-N	527.606	3.732	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	8452405	YDSWSBIBVKRXNF-WLGHQHAYSA-N	522.623	3.523	0	40	KHAB	
Cc1cc(C)cc(N(CCC(=O)Nc2cccc(S(N)(=O)=O)c2)S(=O)(=O)c2ccc(Cl)cc2)c1	14202221	FVDJUPPGEAFFQF-UHFFFAOYSA-N	522.048	3.828	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)c2cc(C)c(C)cc2C)C(C)C)c1	16044075	RINCZJCQZTZABV-VWLOTQADSA-N	516.660	3.823	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CCN(Cc2ccccc2)CC1)OCO3	20081101	GCUWTVCHZDTOIM-MHZLTWQESA-N	527.629	3.656	0	40	KHAB	
Cc1c(Cl)cn2c(=O)cc(CN3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)nc2c1Cl	25266275	MCAOJRUZVGDQCS-UHFFFAOYSA-N	517.438	3.969	0	40	KHAB	
O=S(=O)(c1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N=C2O)cc1)N1CCOCC1	26532477	QMDRHQJDKPHLQF-ZHZULCJRSA-N	512.638	3.889	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1	44948400	IENKBJCYCCEAMM-UHFFFAOYSA-N	509.422	3.806	0	40	KHAB	
CCOC(=O)C1CCN([C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1	57589877	BKRNRHHUYKGADM-SANMLTNESA-N	530.629	3.553	0	40	KHAB	
CC1=NN(c2ccccc2)C(=O)[C@H]1[C@]1([C@H]2C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)C(=O)N(c2ccccc2)N=C1C	59662997	GITWQMAQKZXVPJ-LUXHBGHRSA-N	598.641	3.720	0	40	KHAB	
COC(=O)C1=c2s/c(=C/c3ccccc3OC)c(=O)n2C(N)=C(c2nc3ccccc3s2)[C@@H]1c1ccccc1OC	102808980	CEXDWGFJTPHMSR-DFOZZHOTSA-N	583.691	3.771	0	40	KHAB	
CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)c1cccc(S(=O)(=O)N(C)OC)c1	102899354	BTAWLJRHKQBGFO-UHFFFAOYSA-N	526.361	3.911	0	40	KHAB	
O=S(=O)(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(F)cc1	102972554	FAMHELHSXOMBMK-UHFFFAOYSA-N	526.011	3.917	0	40	KHAB	
O=C(COC(=O)c1ccccc1Oc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	103109311	MGUZXPKUOABZRG-UHFFFAOYSA-N	565.648	3.896	0	40	KHAB	
O=C(COc1ccc(-n2cnnn2)cc1)Nc1nnc(SCC(=O)c2ccc(Cl)cc2Cl)s1	103400244	ZKNHENBOZKYOBO-UHFFFAOYSA-N	522.399	3.813	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1ccccc1C(F)(F)F	138720097	YXIGRCVREFCYTQ-NSHDSACASA-N	518.275	3.687	0	40	KHAB	
O=C(Nc1ccc(Cl)cc1)Nc1nnc2nc(C(C(=O)c3ccc(F)cc3)c3nc4nnc(NC(=O)Nc5ccc(Cl)cc5)n4[nH]c3=O)c(=O)[nH]n12	150409712	OWCNFTLWZVKUPD-UHFFFAOYSA-N	745.479	3.687	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	222849077	HADIJEFWEAKTCW-IBGZPJMESA-N	621.497	3.658	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	223379960	LUZCCMKHIIPUAP-VWLOTQADSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223643639	WWYKPHHZNJIAJG-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1)c1ccc(S(C)(=O)=O)cc1	223858784	PZGJAMLAGGJKTL-HNNXBMFYSA-N	533.499	3.816	0	40	KHAB	
CC[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223881741	MXOYMEXWENVIEB-DJJJIMSYSA-N	507.461	3.819	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223935673	JRIBSQRDGQTTDE-KRWDZBQOSA-N	514.475	3.930	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223963925	PNPZLRZCEIFKNY-DEOSSOPVSA-N	517.692	3.802	0	40	KHAB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	224297299	HJMFJSCOKSQTLV-UHFFFAOYSA-N	615.818	3.900	0	40	KHAB	
Cc1cccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)c1C	224371981	JOPXGPMDRDJIDG-UHFFFAOYSA-N	585.748	3.869	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224750498	FWLMAWMVWHFWEC-INIZCTEOSA-N	572.472	3.969	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225377829	KGVYGMHSONAVKZ-JOCHJYFZSA-N	528.046	3.587	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1	225414783	VZQJJUHBGHPLLW-SFHVURJKSA-N	518.010	3.838	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	225436033	JOQXKSGVBMEMDK-VWLOTQADSA-N	509.672	3.982	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225541533	NRWWSPUHIFAGMK-INIZCTEOSA-N	500.448	3.701	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@]21O3	245230404	QUSLPIAADKCCHA-FDJKWIMSSA-N	514.066	3.744	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260757827	CMYYBFSYBDEOJN-OAQYLSRUSA-N	515.676	3.636	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1	260924625	AIKSIMGZJUHWDV-MUUNZHRXSA-N	607.729	3.889	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260939864	ZURPUSJGKDLWSM-LJQANCHMSA-N	524.083	3.694	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	260999922	RMPUZBZVDPFASG-MSOLQXFVSA-N	512.047	3.886	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O	408641186	KZXOKTVLLBRIAZ-KTQBVNFSSA-N	508.958	3.843	0	40	KHAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2OC)C1	408669557	WMBOKBFMCPMFMT-OAHLLOKOSA-N	505.365	3.564	0	40	KHAB	
CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)cc1	408672327	VSIHBPWXCXDSFS-OAQYLSRUSA-N	524.570	3.601	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409086062	QAKHOGNIYUWCFP-ZNQKWNQWSA-N	563.857	3.928	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	409163499	SLFQGABOMOADRH-JDDPAHLESA-N	714.635	3.978	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cccc(Br)c2)c1	409379508	WWZDTEYKOOIIEN-VXKWHMMOSA-N	572.364	3.941	0	40	KHAB	
O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1	1560410018	NEDNXSPEYFNWJV-UHFFFAOYSA-N	586.680	3.649	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2CCC(=O)N[C@@H](CC(C)C)C(=O)N(C)CCCCCCOc3ccccc3C(=O)N2)cc1	1615159363	NEQRBZATDFGLPW-NSOVKSMOSA-N	594.753	3.832	0	40	KHAB	
COc1ccc(-n2nnnc2SCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)cc1	2656503	ZODMPXQWWFYWOZ-UHFFFAOYSA-N	529.626	3.851	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC(=O)N4CCCC[C@H]4C)c4ccccc34)c(=O)n2[C@@H]1c1cccs1	8453626	VFVLHWZIYKWRLS-XPKLGVGYSA-N	574.728	3.825	0	40	KHAB	
CCN1CCN(Cn2c(=S)n(-c3ccccc3OC)c3ccc(S(=O)(=O)N(CC)CC)cc32)CC1	19372044	XNOGVSNHQJRHIJ-UHFFFAOYSA-N	517.721	3.796	0	40	KHAB	
CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1ccccc1F	20082035	RTFZDHJBQNTLJI-UHFFFAOYSA-N	504.628	3.884	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(C)(=O)=O	20237344	BLFFCVOPBOQKQC-UHFFFAOYSA-N	507.656	3.703	0	40	KHAB	
CCOc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)N=C(C)N3)cc1OCC	20494428	LXKVYBXYBQKNPF-UHFFFAOYSA-N	508.419	3.741	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@@H]3C)c(=O)n2[C@H]1c1ccc(OC)cc1	27025015	KKEHCKGDQSJITJ-WUURPXJVSA-N	502.592	3.623	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(NS(=O)(=O)c4ccccc4)ccc3Cl)CC2)cc1	60028565	OCVVBSCINLFRNT-UHFFFAOYSA-N	534.059	3.596	0	40	KHAB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C\c3ccc(OCC(=O)OCC)c(OC)c3)c(=O)n21	97959586	KKUJVUBPSQNPSO-ZPVURNRZSA-N	594.686	3.538	0	40	KHAB	
O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1)c1cccc(S(=O)(=O)N2CCOCC2)c1	97979260	XKRMMINWOYXSMS-CPYSWSQESA-N	579.631	3.874	0	40	KHAB	
COc1ccc(OC)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)Nc2nc3ccccc3s2)c1	97985160	FDQXZUUSYYGBAR-UHFFFAOYSA-N	667.795	3.805	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	100307562	RRWICSAOEFNTFJ-RKVROBFMSA-N	585.682	3.764	0	40	KHAB	
Cc1ccc(C)c(N(C(=O)Cn2nnc(-c3cccs3)n2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(O)cc2)c1	100329946	IONRHHMWGOGPPE-GJZUVCINSA-N	546.653	3.794	0	40	KHAB	
CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NO[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12	100355288	RTVOULDYLGYXQU-WMZHIEFXSA-N	565.380	3.555	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	100355666	PEEAVRXOWKLTDB-FNZWTVRRSA-N	553.660	3.511	0	40	KHAB	
CC(=O)N[C@H](Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	100472221	BVBQBLZRABHVMK-XMMPIXPASA-N	539.620	3.846	0	40	KHAB	
CC(C)(C)OC(=O)CN(CC[C@](C)(NC(=O)OCc1ccccc1)C(=O)O)CC[C@@](C)(NC(=O)OCc1ccccc1)C(=O)O	101781265	KRGXGKVOHWWKQE-MEKGRNQZSA-N	629.707	3.950	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1)c1ccc(OC(=O)c2ccc(Br)cc2)cc1	102097928	VEXVEXSIVTUNNJ-HXUWFJFHSA-N	565.376	3.588	0	40	KHAB	
COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1	103012247	WOCSVNBPOWNCMQ-UHFFFAOYSA-N	603.701	3.658	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	105500426	HRHJMWWJQHHZAS-NKYAOSOXSA-N	572.639	3.894	0	40	KHAB	
COc1ccc(NC(=O)[C@H](C)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cn1	108447770	JFYVCENIBNUHRT-AOMKIAJQSA-N	562.623	3.706	0	40	KHAB	biogenic
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	215998030	VCEIDSGFIJGQSC-KRWDZBQOSA-N	584.507	3.765	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223162989	QHVZGTXMOUFGBT-QFIPXVFZSA-N	531.675	3.684	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	223391249	RBWDGEINOFPDKU-AREMUKBSSA-N	539.654	3.807	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223598739	MPUICDIKKNFQJQ-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223641155	WZQKEMVHSPBLDF-XMMPIXPASA-N	545.702	3.646	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223795207	XMLZMRMFXDKGRA-HXUWFJFHSA-N	617.696	3.609	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223819297	IBJWWXLELPNKQE-INIZCTEOSA-N	528.021	3.860	0	40	KHAB	
CN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1	224033293	YUNVPCJPCYDMGO-UHFFFAOYSA-N	525.399	3.968	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	224067540	ZRDAVVTYFIMOPM-MRXNPFEDSA-N	534.000	3.721	0	40	KHAB	
CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1	224497961	DYDFUXJMDQCJDR-UHFFFAOYSA-N	512.617	3.959	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224888365	CVIQZXLWSSKUEO-XMMPIXPASA-N	517.692	3.658	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224888894	BKNYXRCKGGEJAU-QHCPKHFHSA-N	524.083	3.694	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225449351	JYDFEZKWQOGVPA-QHCPKHFHSA-N	517.692	3.618	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	225505090	QDSLHYYZWGRNGJ-HHHXNRCGSA-N	521.683	3.962	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)[C@@H](C)C(=O)NC(C)C)cc1	225674631	YIIQTFSWGBLVPN-NRFANRHFSA-N	599.681	3.743	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc5ccccc5c4)C3)c2)n1	226089265	UYVDCPBVOQEANG-QFIPXVFZSA-N	502.596	3.938	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	260571785	CRRBNFZPMOQVCS-JOCHJYFZSA-N	583.707	3.770	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC[C@@H]1CCCO1)Cc1ccccc1	260719661	LHCXNSUANUXQND-URLMMPGGSA-N	581.710	3.523	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	260749216	CVBBEBZNONFBKM-AREMUKBSSA-N	558.100	3.891	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	260764021	JJFMTZJNEKKDIW-GOSISDBHSA-N	544.626	3.802	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1	260860826	AYKOZQQLISJQMA-OAQYLSRUSA-N	537.126	3.759	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	260902164	OMUUVWBVMGVYBU-XMMPIXPASA-N	501.693	3.637	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(OC)c(Cl)c3)S(C)(=O)=O)cc2)c(OC)c1	408711347	KTMSEFKUWIDSIJ-INIZCTEOSA-N	598.099	3.960	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408751766	BIMOZEFOCXEKGZ-DDYRAIOVSA-N	549.830	3.538	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Cl)c3)c(=O)n2[C@@H]1c1ccccc1OC	409100495	ODCFBIOXZUUFDX-DLBLZJNESA-N	526.058	3.774	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(I)cc3)C2)cc1Cl	409390718	VMAPOTVHEKKJNB-CYBMUJFWSA-N	534.803	3.993	0	40	KHAB	
CNC(=O)C12CCCCN(C(=O)COc3cccc(Cl)c3)CCOc3ccccc3C(=O)N(CC1)CC2	643574459	YDJKFCPUPGUHJY-UHFFFAOYSA-N	528.049	3.779	0	40	KHAB	
C[C@@H]1NC(=O)CCCN(C)C(=O)CC[C@@H](C(=O)N(C)CCCc2ccccc2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O	643577916	IHAOIRUQZWJCPW-NMUBOZGASA-N	697.877	3.862	0	40	KHAB	
COc1cccc(CN2CC(=O)N3CC[C@@H](CC(=O)NC4CC4)[C@@H](C=CCOc4ccccc4C2)C3)c1	958317769	LSKIYAVDPPKTMC-ZEQRLZLVSA-N	503.643	3.779	0	40	KHAB	
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1	2635485	DATTYIMOUUACJW-MRXNPFEDSA-N	554.422	3.954	0	40	KHAB	
COCCNC(=O)[C@@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1	6077043	JXYVHOORBKBHJT-XMMPIXPASA-N	546.653	3.647	0	40	KHAB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1	6924484	QGMKNQODIIPMAC-DEOSSOPVSA-N	563.611	3.685	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCCN2CCCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1	10278193	ADZGWCLJUKXFRC-UHFFFAOYSA-N	505.706	3.995	0	40	KHAB	
Cc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)nc12	12140813	CEQWGRNXFPHZHY-FQEVSTJZSA-N	516.689	3.613	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(Cn3ccc(C)n3)n2C[C@H]2CCCO2)sc(C)c1C	13959431	VFMXMLBYDNYUKP-QGZVFWFLSA-N	518.665	3.596	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3cnn(C)c3)c2=O)=N1	13959712	QHCBKRQPDGQFHY-NWKGEQBZSA-N	504.015	3.569	0	40	KHAB	
COC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1	20108336	WXQSYDUDOQZUIR-UHFFFAOYSA-N	509.422	3.725	0	40	KHAB	
O=C(CN1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O)N1CCc2[nH]c3ccccc3c2C1	35999858	RJXPVZZFCMFYRF-NDEPHWFRSA-N	504.590	3.948	0	40	KHAB	biogenic
Cc1cc(Br)c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c(Br)c1	96021858	JWNYUGPLSZNWQF-NRFANRHFSA-N	553.207	3.697	0	40	KHAB	
CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(Br)cc3F)c2)C1	97986387	YEXLYMJGUWWMRV-ZDUSSCGKSA-N	531.375	3.943	0	40	KHAB	
CCOc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)ccc1O	100336215	KZGBJOHJZNKLGV-BTYSJIOQSA-N	543.624	3.601	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(-n3cnnn3)c(OC)c2)cc1	100353506	VXBUVGUPDSQWCX-MUUNZHRXSA-N	583.653	3.504	0	40	KHAB	
C[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1	100380657	NNPIPOHDQNEIQO-NBGIEHNGSA-N	545.683	3.966	0	40	KHAB	
COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]32)cc1	100859905	ZRKNTBZKTMDLDC-AFESJLNVSA-N	526.528	3.505	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1	101674251	IHDOVVNBQYMCSF-XZSHTLEFSA-N	552.562	3.651	0	40	KHAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1	102252311	DOBVGWJIYCTGLK-WUFINQPMSA-N	556.663	3.817	0	40	KHAB	
CC[C@H](C)n1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	103141344	HFWUDNOWFVDEEX-SFHVURJKSA-N	557.698	3.870	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(I)c1OC	205778489	ANDJGMAIVUBVMZ-RIYZIHGNSA-N	505.330	3.686	0	40	KHAB	
C[C@@H](NC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1)c1ccc2c(c1)OCCO2	222696384	PEHHQEKPDJJTLG-GOSISDBHSA-N	513.591	3.901	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	222830125	KOZCMBMBDPKFAB-NRFANRHFSA-N	523.655	3.616	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1	222830668	NDJXGPRMPPOBJL-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222940953	NZJMAUUZMKVPCJ-QHCPKHFHSA-N	517.692	3.616	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223007853	URBPQTGCCZYJNS-MRXNPFEDSA-N	572.511	3.863	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223352044	QRGPKLHAADXMPL-OAQYLSRUSA-N	534.078	3.987	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C(=O)NCCCO)c2ccccc2)cc1	223381489	HRVYUWMITOPVHM-NDEPHWFRSA-N	572.127	3.840	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223813445	ZNSWEAPNGYZHAY-XMMPIXPASA-N	505.656	3.878	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O	224300807	NBDMQYMERSQDCL-AREMUKBSSA-N	525.646	3.758	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224617553	SNNXJJPNTCBGKU-DEOSSOPVSA-N	545.702	3.850	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224656414	JFOAKQXVTCXKHA-OAHLLOKOSA-N	518.438	3.840	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224731791	CTHGARWRCWLCIF-IBGZPJMESA-N	538.508	3.792	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	224868421	LRKKSYULKGRCDE-OAQYLSRUSA-N	505.656	3.932	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224876162	ZQQKZXPOPZXKGZ-HXUWFJFHSA-N	521.655	3.714	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224936572	HAGZNTOUVNGEMR-HSZRJFAPSA-N	524.083	3.549	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	225028608	DHBHLVKDWKGIIP-FQEVSTJZSA-N	517.692	3.702	0	40	KHAB	
COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NC(=O)COC)c2)c1C	225294105	KPTIMCXEXILJSS-IZZNHLLZSA-N	523.659	3.917	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225395381	FTQVJGLEWIEUBH-LJQANCHMSA-N	560.072	3.716	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225412092	BQFZYRLVYNKHNK-DEOSSOPVSA-N	521.655	3.714	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225606146	LFLPVQSDRXQYAX-KRWDZBQOSA-N	529.490	3.548	0	40	KHAB	
O=C(NCCSc1nc(-c2ccccc2)n[nH]1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1	226082977	WXYNPGODHNYKFT-QGZVFWFLSA-N	550.504	3.543	0	40	KHAB	
O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccc(Cl)c(F)c4)C[C@@H]13)O2	253407394	WIECTTGFCZZCAN-SKPFHBQLSA-N	516.013	3.642	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1	260857324	GYGPHVCGNVFUMU-MUUNZHRXSA-N	551.709	3.934	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408561634	UKTQRTHPUAYYJH-UHFFFAOYSA-N	588.480	3.702	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc2c(c1)OCCO2	408706435	SNHHVYHBVORXSX-UHFFFAOYSA-N	535.666	3.548	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408770509	YIZWHQYDWFIWRK-DKOMQPSQSA-N	587.492	3.977	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)cc(Br)c4O)c(=O)n32)cc1OCC	408935251	NBNBODMERDDIMO-UYNZCYITSA-N	593.883	3.937	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	408951186	MVMGWNHHYXJLND-DKOMQPSQSA-N	587.492	3.975	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC(=O)OC)c(I)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409043967	GCBFPXAUELLJON-VRMPQCFQSA-N	829.460	3.668	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409097033	LKKOHPZKSONUBM-OXIKZWMZSA-N	555.656	3.964	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCC(=O)Nc3ccc(F)cc3)C2=O)c1	409105441	JLMVMPZBVIDANY-HYARGMPZSA-N	502.502	3.683	0	40	KHAB	
CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1C	409158576	OZAVCWRCTKXGCZ-UHFFFAOYSA-N	532.464	3.967	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OCC(=O)N1CCOCC1	409206002	LKQOROKBLHPPTC-BKUYFWCQSA-N	547.427	3.932	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)N1CCOCC1	409207376	SXUNMFMPHCADME-IWIPYMOSSA-N	553.637	3.615	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O[C@H](C)C(=O)O)c(Br)c3Br)C2=O)o1	409399425	IPQLAQLXIPHHAW-DKBJHAQFSA-N	602.188	3.545	0	40	KHAB	
O=C(c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CCOCCOCCN(C(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CCOCCOCC1	584906164	AJVYRWCTFSJYAZ-UHFFFAOYSA-N	788.854	3.944	0	40	KHAB	
O=C(O)CN(CCCc1ccccc1)C(=O)[C@H]1[C@@H](O)[C@H](c2ccc(F)cc2)CN1C(=O)OCc1ccccc1	2037853967	GRKUMYNULPTQKV-ITHJLQSDSA-N	534.584	3.837	0	40	KHAB	
Cc1ccccc1[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	1341889	MDDHLPDABKOXDQ-ZTOMLWHTSA-N	541.608	3.534	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N(Cc1ccco1)Cc1cccs1	6239155	YZVNAAQRASCYQT-DEOSSOPVSA-N	536.614	3.625	0	40	KHAB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n21	8452452	SMVLILKCXNRRME-XOYGFPHKSA-N	634.492	3.906	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)Nc3ccc(Br)c(C)c3)CC2)cc1	9459673	IQOODTVWXCQWFF-KRWDZBQOSA-N	522.465	3.610	0	40	KHAB	
Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCc1ccccc1)c1ccc(F)cc1	12473716	NRRVNGDIXVHGPZ-QHCPKHFHSA-N	517.586	3.976	0	40	KHAB	
O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1	12562873	PZFRLEXGMNYRGW-UHFFFAOYSA-N	526.080	3.942	0	40	KHAB	
COc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	12714544	QNGCBJCRROUGDT-UHFFFAOYSA-N	500.642	3.871	0	40	KHAB	
CCCCCC(=O)Oc1c(I)cc(I)cc1S(C)(=O)=O	12858226	BFVNQZSSCZVALX-UHFFFAOYSA-N	522.142	3.785	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1	14411630	BJJXSXKEUNGPIR-UHFFFAOYSA-N	516.019	3.935	0	40	KHAB	
CCCOc1ccc(N2C(=O)CS[C@]23C(=O)N(CN2CCC4(CC2)OCCO4)c2ccccc23)cc1	15082424	LAEDTMVAXXMEAU-HHHXNRCGSA-N	509.628	3.551	0	40	KHAB	
COc1ccc([C@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)N(C)S(=O)(=O)c2ccccc2)cc1	19936167	FVPZNKQONNAZGR-SANMLTNESA-N	511.619	3.935	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(OC)c(OC)c2)c2ccc(Cl)cc2)cc1	20061007	HRQFXTRJMINZBJ-UHFFFAOYSA-N	519.019	3.920	0	40	KHAB	
Cc1ccc(CSCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(C)CC2)cc1	32999700	ZECVXRBMOZFLDJ-UHFFFAOYSA-N	516.733	3.793	0	40	KHAB	
COc1ccc(C)cc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4C)sc3n2)CC1	35447043	ISSJZQIRNFALMS-UHFFFAOYSA-N	504.616	3.793	0	40	KHAB	
CCOc1cc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCOCC2)cc(OCC)c1OCC	57327717	UWESNCBBLVDHQR-UHFFFAOYSA-N	531.631	3.633	0	40	KHAB	
CCCOc1ccc([C@@H]2CN3C(=O)CN(CCCN4CCOCC4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OC	70701441	YEQFEQLPKSJZOR-BNHRFMORSA-N	560.695	3.719	0	40	KHAB	biogenic
O=C(CSc1nnc(SCC(=O)[C@@H]2C=C3C=CC=C[C@@H]3OC2=O)s1)c1cc2ccccc2oc1=O	101397480	HJBXJQCLUFDDAY-KXBFYZLASA-N	524.601	3.875	0	40	KHAB	
O=C1CCC(=O)N1C[C@@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21	102138062	SNJBIZSBYRHXNY-ZDUSSCGKSA-N	574.156	3.514	0	40	KHAB	
COc1ccc(Cc2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)n2-c2ccc(Oc3ccccc3)cc2)cc1OC	102192034	WGXZMDNGSUIGGL-UHFFFAOYSA-N	614.684	3.622	0	40	KHAB	
COc1ccc(CCN(C(=O)CN2C(=O)c3ccccc3C2=O)C2(C(=O)Nc3ccc4c(ccn4C)c3)CCN(C)CC2)cc1OC	108834885	SXHIUVWXDRFLFP-UHFFFAOYSA-N	637.737	3.966	0	40	KHAB	
COc1ccc(CNC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)c(OC)c1OC	113491092	GTFXTINTNXLQFC-UHFFFAOYSA-N	531.606	3.595	0	40	KHAB	
COc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4c(S)nc(N)nc43)[C@@H](OC(=O)c3ccc(OC)cc3)[C@@H]2OC(=O)c2ccc(OC)cc2)cc1	150367293	ZBLGLIZDCWEIJH-JVYBIVSJSA-N	701.714	3.929	0	40	KHAB	
COc1ccc(CCNS(=O)(=O)c2ccc(NCCc3ccc(OC)c(OC)c3)c(C(=O)O)c2)cc1	217619994	GKOFRVYUJRTBSG-UHFFFAOYSA-N	514.600	3.586	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	222418219	MPVJCRHIKSCDHZ-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222595548	RLISAQTZBBFESV-NRFANRHFSA-N	520.051	3.597	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	222610401	AORZFHONPNPUMV-RUZDIDTESA-N	588.524	3.610	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1	222801929	IIQSJWWOUQQYGR-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	223427729	OONRMWARIRYGRS-HHHXNRCGSA-N	553.681	3.761	0	40	KHAB	
COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223533795	SBAVQWRAFKGVHJ-PMERELPUSA-N	579.719	3.601	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223648216	XBBMSQAIMOSVNS-HSZRJFAPSA-N	508.084	3.993	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223971757	OAWAHOMNVDSIJQ-LJQANCHMSA-N	568.534	3.947	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	223974119	ALBBQNQJFSVFTF-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224072948	PJPRCWINBGXEKZ-IBGZPJMESA-N	551.656	3.996	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)c1cccc(Cl)c1	224305169	MJOUIBQLFWQJMI-UHFFFAOYSA-N	592.139	3.900	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224491916	BPXQFWTZGDTBLZ-FQEVSTJZSA-N	560.500	3.720	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224608508	JALNKRXUWIOGOH-OAQYLSRUSA-N	514.475	3.745	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224952346	WSZFUEHUYCINQH-QHCPKHFHSA-N	508.084	3.728	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224962723	LNAQNVLXUMAHQH-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225000082	WACNOGYWGOXTTF-QHCPKHFHSA-N	513.704	3.996	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	225465071	SNRSWQYGYODGGA-NRFANRHFSA-N	569.655	3.734	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225574851	UAWPSWIQQASJKR-NZQKXSOJSA-N	531.675	3.602	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225691079	YKEWDKQNPUNNSW-HSZRJFAPSA-N	565.692	3.638	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCNc3ccnc4cc(Cl)ccc34)C2)cc1	260728437	BCZGOTCTYWNLOG-SFHVURJKSA-N	517.051	3.916	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260740640	MPSLRTVEQHRIGL-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260880102	BWZUGLMKCVTGCK-MOPGFXCFSA-N	552.093	3.599	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260938803	ZFOXEDWTFZCQLE-HSZRJFAPSA-N	531.719	3.864	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	260967239	LWJKVWKZBOYDFM-SFTDATJTSA-N	503.665	3.573	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	261081755	RKEKLCLRFOAUNZ-ROUUACIJSA-N	554.507	3.556	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3ccccc3Cl)n(NC(=O)C(=O)NCc3ccc4c(c3)OCO4)c12	408601183	AIIPHFJYRCSGDZ-UHFFFAOYSA-N	520.929	3.671	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1	408679483	MEYZHSOTWQMFDT-UHFFFAOYSA-N	516.376	3.919	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408836845	WFJRXDQQJJWXNW-WVWKGNOCSA-N	513.015	3.864	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O)Nc1ccc(Cl)cc1	408963278	YRKOZWFBVSARRS-XKZIYDEJSA-N	539.013	3.829	0	40	KHAB	
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OC)c(Br)c2)C1=O	409010309	BYTHCMDPKJBHOJ-MRACZJACSA-N	551.209	3.751	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O)Nc1ccc(N2CCOCC2)cc1	409140605	KLLXCEUGIDIAPI-CPNJWEJPSA-N	502.390	3.961	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	409332387	DVCGDQDVSKONGJ-VVOOWDFBSA-N	559.040	3.573	0	40	KHAB	
CCOC(=O)[C@@H](C)Oc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC	409399447	IUADAJBIZZMPGL-OMJMQIJPSA-N	565.373	3.651	0	40	KHAB	
COC1(COc2cccc(Cl)c2)CCN(Cc2ccc(OCCCN3CC(=O)NC3=O)cc2)CC1	2037926416	GVKKELYHECCKSE-UHFFFAOYSA-N	502.011	3.721	0	40	KHAB	
COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)CC(=O)N32)cc1	2112451	CJCICZCUARNRHC-FIPFOOKPSA-N	523.545	3.568	0	40	KHAB	biogenic
Cc1ccccc1N1C(=O)c2ccc(C(=O)NCCN3C(=O)S/C(=C\c4ccc5c(c4)OCO5)C3=O)cc2C1=O	2653646	XYYKBAXEXJHDEU-CFRMEGHHSA-N	555.568	3.991	0	40	KHAB	
CCOC(=O)Cc1csc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@@H](C)CC5)n1	6547378	XRIOTWZKIDFNRM-NSHDSACASA-N	502.647	3.757	0	40	KHAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC[C@@H]1CCCO1)c1c[nH]c2ccccc12	6860573	JAELTZSBVCEYEO-XDHUDOTRSA-N	546.653	3.551	0	40	KHAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1ccc(OC)cc1	6860697	HIWQZZMKQSGXQX-HSZRJFAPSA-N	523.659	3.946	0	40	KHAB	
COc1cc([C@H](C(=O)NCc2ccccc2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc(OC)c1OC	6906427	KLAJAIOOPGCAFH-RUZDIDTESA-N	589.674	3.550	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2c[nH]c3ccccc23)cc1	6973700	UTFZVTHNNZQNDF-HSZRJFAPSA-N	532.626	3.761	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(Cl)cc4s3)cc2)CC1	9404795	SBBPELSGAWDXJH-UHFFFAOYSA-N	509.009	3.665	0	40	KHAB	
COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3C)c2)cc1	13134378	NWBZKGRVHQPPKJ-UHFFFAOYSA-N	508.644	3.833	0	40	KHAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1cccc(Cl)c1	20801764	LCEDMGOFHKDXTL-PMACEKPBSA-N	508.928	3.887	0	40	KHAB	
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	97981502	HYABBOUHDIBJMC-UHFFFAOYSA-N	531.631	3.676	0	40	KHAB	
COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)nnc1SCC(=O)N1CCCc2ccccc21	97985061	JFNDFNGOZHJRBR-UHFFFAOYSA-N	620.757	3.528	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(OC)c(OC)c2)c1	100309017	JPUSLSXWBCXHGP-XMMPIXPASA-N	567.668	3.687	0	40	KHAB	
CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)cc1	100399204	URWDOMIRPKGNRM-VBHRPVITSA-N	512.562	3.601	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100431974	OLLJBESIBJWEEF-JRLILNMISA-N	563.720	3.605	0	40	KHAB	
Cc1oc2cc3oc(=O)c(CC(=O)N[C@H](C)C(=O)N[C@H](Cc4ccc(Cl)cc4)C(=O)O)c(C)c3cc2c1C	102497251	QGJYMDGLIUFPFT-IVZQSRNASA-N	538.984	3.977	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OC(C)=O	102823558	PDOMFVORCZYPBB-RISWYLRJSA-N	550.633	3.519	0	40	KHAB	
COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C(=O)CN2N=N[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)cc1	103152189	PCYNKWCZNZLSDF-BIYCFNCWSA-N	536.592	3.983	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)nc1-c1ccccc1	103933536	ANUOWJYWYRBOCB-QGZVFWFLSA-N	524.624	3.786	0	40	KHAB	
OC[C@@H]1O[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O	150624337	WXWNXVODAVEHEI-HQWDXTAASA-N	702.797	3.501	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222996055	JWJOGAVRHFFRJG-JOCHJYFZSA-N	524.083	3.757	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	223025692	WRERXONVDJFPPX-LJQANCHMSA-N	538.508	3.857	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)s1)c1ccc(Cl)cc1Cl	223146397	CUHRRAQFTDRVBB-ZDUSSCGKSA-N	556.453	3.807	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223332359	SXPYLWMNMDMZDZ-OAQYLSRUSA-N	512.047	3.967	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	223384209	BQXBOOQOCJHEBQ-HHHXNRCGSA-N	553.681	3.761	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	223463574	BRWZKZWILQFZRC-RUZDIDTESA-N	507.656	3.786	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223646701	AEYQPVFNONJJJO-OAQYLSRUSA-N	554.109	3.845	0	40	KHAB	
COc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1	224199242	SGNSOJKHDSEEBG-UHFFFAOYSA-N	501.432	3.739	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	224661713	AGDVTQKFGNYPEM-IBGZPJMESA-N	564.104	3.743	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224724756	QDQDNMBACCTOKR-GOSISDBHSA-N	582.517	3.666	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	225068197	IVAQSUIQXRCTJM-QFIPXVFZSA-N	501.693	3.781	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225142375	LVEQFZSQSHNNPQ-LJQANCHMSA-N	553.100	3.958	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225217013	ALOSWADCPIVORH-QGZVFWFLSA-N	542.471	3.688	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225475072	BYTJUAHNOTYPQX-VGOFRKELSA-N	512.047	3.967	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	226003588	RRXOILIDCZUKSR-UHFFFAOYSA-N	550.102	3.771	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NCC(C)C)cc1	260887795	KJUBQVYOLPXUHR-HSZRJFAPSA-N	595.718	3.851	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260920351	GPFQWZSRUSETQW-OAQYLSRUSA-N	517.692	3.964	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	260991383	QDKDZYRGFUIRDY-PMACEKPBSA-N	521.655	3.713	0	40	KHAB	
COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1OC	408588908	DBBLILYORQUONO-HXUWFJFHSA-N	519.417	3.995	0	40	KHAB	
CCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1	408629995	LVGWCFPWLKKECK-FQEVSTJZSA-N	569.680	3.868	0	40	KHAB	
Cc1c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl	408687080	UEINUOJCJTYGTH-WVDHAAHHSA-N	525.827	3.948	0	40	KHAB	
O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)Nc1ccc(Br)c(Cl)c1	408688839	RFMTUUZKTOITCC-AWEZNQCLSA-N	521.751	3.673	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	408854012	VMFIZIRIDBAUMD-LWUPDDLQSA-N	506.624	3.903	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)S(C)(=O)=O)cc1	408925078	IOQYUISGMVJDQL-UHFFFAOYSA-N	517.629	3.599	0	40	KHAB	
O=C1N/C(=C/c2cc(I)cc(I)c2O)C(=O)N1Cc1ccc(F)cc1	409010027	JEYHACOKZSWDPL-MKMNVTDBSA-N	564.092	3.833	0	40	KHAB	
CCOC(=O)CN1C(=O)S/C(=C/c2cc(I)c(OC(C)C)c(OC)c2)C1=O	409042442	MYPTYZQYUXDNTA-RIYZIHGNSA-N	505.330	3.686	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OC)c(=O)n2[C@@H]1c1ccccc1OC	409108049	URTDKGXAPPQGBY-WLGHQHAYSA-N	526.058	3.774	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCC(C)C)CC2=O)cc1	409140174	FMCBVHBOQWRFQC-QGZVFWFLSA-N	502.409	3.900	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c2=O)=N1	409149522	IYFAGGZLXRMUSN-QKJBWNOYSA-N	545.661	3.712	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	409154335	GULFZVKBRQQFFP-JGTYQCAFSA-N	574.602	3.816	0	40	KHAB	
CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O	409197539	IFFQNXJSZJMLPL-OPYOOOJUSA-N	587.173	3.979	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CNC(=O)OC(C)(C)C)CCO2)C1=O	643556153	JQAMEARQJACUMB-MUUNZHRXSA-N	517.667	3.543	0	40	KHAB	
CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)[C@H]3CN(c4ccc(F)cc4)CCN3)CC2)C1=O	643561066	ZKFODAZGEFOTKU-HHHXNRCGSA-N	536.692	3.867	0	40	KHAB	
CC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NCCC1=CCCCC1)[C@@H]1[C@@H]3C[C@H](CN21)Cn1c3cccc1=O	1547206064	UNJCWFPNPBBAQI-LGZHOBANSA-N	500.643	3.978	0	40	KHAB	
CC[C@@H](C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@H]4[C@@H](C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)O[C@@H]4OC(C)=O	1848349820	MQVVFSSMYRIHJE-YBXJCTHQSA-N	833.928	3.672	0	40	KHAB	
COc1ccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc3)CC2=O)cc1	2065174172	YHAQLNGYPHPMJR-NRFANRHFSA-N	516.573	3.788	0	40	KHAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)no1	1774952	ARIXLMMDHAEAEK-UHFFFAOYSA-N	518.617	3.601	0	40	KHAB	
O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	3288033	UWXUKTXLBCZDSY-UHFFFAOYSA-N	504.992	3.748	0	40	KHAB	
CCn1c(SCC(=O)N2CCC[C@H](C)C2)nnc1-c1ccc(S(=O)(=O)N2CCCCCC2)cc1	6878265	XTHUUZMMCXOHTL-IBGZPJMESA-N	505.710	3.880	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O	13500352	GCVNREKQFCFVBM-VWLOTQADSA-N	506.582	3.925	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2ccc(C)c(C)c2[nH]c1=O)N1CCN(c2cc(Cl)ccc2C)CC1	20082794	GLYFEPTXQRDXQC-RUZDIDTESA-N	522.053	3.651	0	40	KHAB	
Cc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1	22869814	JJMYYSKGTLUVEE-PMERELPUSA-N	563.662	3.816	0	40	KHAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2ccc(F)cc2Cl)CC1	38150084	QUMDSKWDUIUZNB-UHFFFAOYSA-N	539.073	3.813	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1OC	59834391	PGSLAMPKJDOZQT-OAQYLSRUSA-N	533.046	3.614	0	40	KHAB	
COc1ccc(OC)c(CN2CCN(C(=O)c3ccc(C)c(S(=O)(=O)Nc4ccccc4OC)c3)CC2)c1	66123879	BFHHLQWMXLGGON-UHFFFAOYSA-N	539.654	3.780	0	40	KHAB	
CCOC(=O)C1=C(C)C2(Br)[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3C1(C)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12	95100715	GFMCDCKEXHOBOI-UKDWHAOESA-N	637.483	3.662	0	40	KHAB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)c1	100274862	DQCKGAZYIMVGBQ-QFIPXVFZSA-N	541.630	3.580	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccccc2Cl)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1	100341422	DKGJDXMYZSXFHU-FIPFOOKPSA-N	612.104	3.558	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	100618580	QQNGCWWEPIXKJC-RISWYLRJSA-N	574.611	3.774	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	100684124	SZKOGXSLCZLHEB-SJJVXOANSA-N	550.633	3.521	0	40	KHAB	
O=C(c1ccccc1NS(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	102938666	UTDBQAVKOVDSCS-UHFFFAOYSA-N	558.454	3.937	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)ccc1Cl	103017079	IWERCHHSTNQAAP-UHFFFAOYSA-N	526.036	3.694	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCC(C)C	103063372	OPCHACLTDZUTBL-UHFFFAOYSA-N	595.143	3.856	0	40	KHAB	
Cc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1	222543348	FZGWTRUBLIVFKV-HHHXNRCGSA-N	561.704	3.942	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(OCC(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)cc2)CC1	222753897	LXMZROFSDMXLQW-GDLZYMKVSA-N	577.703	3.639	0	40	KHAB	
COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(OC)c(I)c3)s2)cc1	222896530	ISJCZJCPGQLCEJ-UHFFFAOYSA-N	503.343	3.628	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223221121	WBBIHPTVVDGUKP-VWLOTQADSA-N	545.608	3.722	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223554304	OICQPNZEHREQEL-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2ccc(Cl)cc2)cc1OC	223905821	BZVVLUJLSPBLSQ-UHFFFAOYSA-N	504.992	3.748	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224089265	HEZPVIQYHUVCJX-LJQANCHMSA-N	539.620	3.990	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224114484	SHRLFSSILZEMPM-KRWDZBQOSA-N	571.513	3.533	0	40	KHAB	
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1cccc(CN2CCCC2)c1	224609472	NSLGVUVLEGFZQL-UHFFFAOYSA-N	521.639	3.565	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	225419110	BFHXHZZZFMKKBS-FQEVSTJZSA-N	527.618	3.501	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)Oc3ccc(Cl)cc32)cc1	260890643	PTSGHXKDQSQVAR-HHHXNRCGSA-N	620.149	3.584	0	40	KHAB	
CCOc1ccccc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(SC)cc1	260895014	GLUSXFIVGLMNIH-IBGZPJMESA-N	528.652	3.959	0	40	KHAB	
CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260983055	OJXWPININAIVOU-BWKNWUBXSA-N	501.693	3.780	0	40	KHAB	
O=C(O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc(F)c3)c(I)c2)C1=O	408592572	MQTRBIWQVAYMCZ-VIZOYTHASA-N	622.128	3.591	0	40	KHAB	
COc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)S/C(=C\c2ccccc2OCC(=O)O)C1=O	408885334	ZMTOFXDSYDCOJD-IUXPMGMMSA-N	510.446	3.852	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(I)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032244	MBPXLWRJAKKIMP-ZDZYTSRMSA-N	706.555	3.752	0	40	KHAB	
CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OC)c3OCC(=O)O)C2=O)ccc1Cl	409159794	UUEDHQFUHVNPCT-GIJQJNRQSA-N	548.957	3.664	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c2=O)=N1	409164676	LXNPPELJYPTXAC-RGDUZTMSSA-N	684.609	3.587	0	40	KHAB	
COC(=O)C[C@@H](c1cc(OC)c(OC)cc1OC)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O	524730443	JEHUFWUFLOYOFR-NRFANRHFSA-N	509.555	3.625	0	40	KHAB	biogenic
CCOc1ccc(C(=O)N2CCN(C)CCCN(C(=O)COC)c3ccccc3C2)cc1N1CCCC1	643555036	RAZJOLPPEQXNSV-UHFFFAOYSA-N	508.663	3.643	0	40	KHAB	
COc1ccccc1OCCCN1CCN(C(=O)[C@@H]2CCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCCCCCCCCCCC(=O)N2)CC1	643584871	LRPLMZUIIVTERQ-LQJZCPKCSA-N	707.913	3.947	0	40	KHAB	
COc1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(CCc4ccc(OC)c(OC)c4)c(=O)[nH]c3=O)N2)c1	1263394	HWPYARFDYCNRQX-UHFFFAOYSA-N	572.462	3.997	0	40	KHAB	
Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c2c1	1373233	HYAKOHJORCPWGX-UHFFFAOYSA-N	508.582	3.997	0	40	KHAB	
COc1cc(-c2nc3s/c(=C\c4ccc(OCc5ccccc5)cc4)c(=O)n3n2)cc(OC)c1OC	2396094	QUOKSQHTAXKOTI-QRVIBDJDSA-N	501.564	3.971	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2c1CCN(C(C)=O)C2	3007278	XZVLRMVZHACRQD-IRXDYDNUSA-N	547.699	3.748	0	40	KHAB	
COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1-c1ccc(C)cc1	3323454	NNHSTWQQKYHCNY-UHFFFAOYSA-N	509.613	3.630	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCN(c3ccccc3F)CC2)cc1	6410110	GNFQIMSWMJUHLM-MUUNZHRXSA-N	539.615	3.931	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1	6601713	OTIWMCFNNXUPOS-HYBUGGRVSA-N	551.669	3.523	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	8399898	RVBOZFAVEAGAAL-FVECTHPASA-N	549.468	3.640	0	40	KHAB	
C[C@H]1C[C@@H](C)CN(CCCNC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)C1	9694780	BALQRXXXRFCHLD-OYRHEFFESA-N	504.672	3.737	0	40	KHAB	
CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1ccc(C)cc1)c1c2ccc(Cl)c1Cl	9872301	VWQWJOLQRBPMCR-JOCHJYFZSA-N	507.399	3.883	0	40	KHAB	
COc1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	19855608	OYXDAVODQRPXQI-UHFFFAOYSA-N	500.573	3.863	0	40	KHAB	
Cc1ccc(CSCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)cc1	32985988	BWDXXFYLFJLISK-UHFFFAOYSA-N	518.579	3.829	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)COc1ccc(Br)cc1Cl	44886214	NAZMTZSPETVDBG-UHFFFAOYSA-N	503.802	3.913	0	40	KHAB	
Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	70699832	YQUDPPSPVKGPJG-YIZCCYSQSA-N	548.599	3.724	0	40	KHAB	biogenic
C[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1	100380699	IDPZLHALPZLGHM-FQEVSTJZSA-N	531.656	3.672	0	40	KHAB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@]1(CC(O)=N2)C(=O)N(Cc2cc3ccccc3n(C)c2=O)c2ccccc21	101410250	SRUZMNCRTRXPKN-PMERELPUSA-N	557.574	3.524	0	40	KHAB	
Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c(Cl)c1	103085938	QOWMPUQUCKYYOX-UHFFFAOYSA-N	528.030	3.955	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	103881724	ZSRMPHKMERUSLI-RZXXJPOTSA-N	531.403	3.709	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	113935473	ZBSJUJVENSPWMX-UHFFFAOYSA-N	522.526	3.833	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	113935510	CQMHAJPHSUHGIL-UHFFFAOYSA-N	535.018	3.886	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223076684	QZAPXKXZBMKEAJ-NRFANRHFSA-N	531.675	3.604	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223540229	IUXZQUTWUFTTCT-FQEVSTJZSA-N	552.535	3.900	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223613936	ALKHDWHKIHONEG-QHCPKHFHSA-N	561.701	3.692	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCCOc1ccc(F)cc1	223831875	YULCIIXQGVQVMO-UHFFFAOYSA-N	554.381	3.821	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223891080	SPARKYXSBYCHRH-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224219996	MSSHMZBRWHARLG-VWLOTQADSA-N	517.692	3.883	0	40	KHAB	
C[C@H](C(=O)Nc1ccccc1C(=O)NCCc1ccccc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	224528053	LEXJZCKKWOHDAN-QGZVFWFLSA-N	501.555	3.731	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225544637	GGHRCXZIUFDBFR-NDEPHWFRSA-N	551.709	3.936	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	225650002	PULDFUANNMYPDO-HYBUGGRVSA-N	505.656	3.931	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1C	260752457	YKNIFXLYGDRAOZ-FIPFOOKPSA-N	563.676	3.515	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	260769259	XLAYLAVCMWUBKG-RUZDIDTESA-N	558.100	3.891	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	260987434	MOWYUXHJILJKHB-HXUWFJFHSA-N	503.640	3.766	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccc(C)cc3)S(C)(=O)=O)cc2)c1	408695667	XFQCPOPEIMOKMO-UHFFFAOYSA-N	561.682	3.998	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@@H]1c1cccs1	408778499	VOBURBPZHAFEFF-ZMUHTPIZSA-N	547.452	3.548	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Br)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	408855700	CNWIHLMFROHICU-DMVFFGLYSA-N	612.296	3.934	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409189186	FAZXIRYXXFFYNE-CZNAVJSXSA-N	553.640	3.697	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1	409331315	AJSWBYIGBYDTCO-PNZYDNNZSA-N	552.649	3.613	0	40	KHAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(C5CCCC5)ccc41)CC[C@@H]3O)N(C1CCC(F)(F)CC1)C2	514287450	CSXHMQDFDRZPKU-QIXRUXETSA-N	575.697	3.902	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2cccc(OC[C@@H]3CCCO3)c2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643584869	LRARKDAPSHWHKB-RGRQWMLTSA-N	670.807	3.798	0	40	KHAB	
C[C@H]1CCCN(c2ccc(NC(=O)CN3CCO[C@@]4(CC=CCc5ccccc5OCCNC4=O)C3)cc2)C1	2037884970	MTMVHZGYJGUIPO-DLLPINGYSA-N	532.685	3.630	0	40	KHAB	
CCOc1cc(C(=O)Nc2c3c(nn2-c2ccc(OC)cc2)CS(=O)(=O)C3)cc(OCC)c1OCC	3009426	MZPZIWCPBJKISI-UHFFFAOYSA-N	515.588	3.758	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)OCCN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	3223796	ASUFGINDXQZSRH-XQOSCOKLSA-N	558.656	3.766	0	40	KHAB	
C[C@H](CCc1ccccc1)NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	4647202	AAJQWOBAGXHDQL-LJQANCHMSA-N	524.595	3.553	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1cccc(OC)c1OCC	8452219	FYKZBYNLLINCRG-JGTYQCAFSA-N	617.518	3.985	0	40	KHAB	
CC[C@H](C(=O)Nc1ccc(OC)cc1)N(Cc1ccccc1F)C(=O)CN1C(=O)C(=O)c2ccccc21	8713420	CUQBZAMJHSGXPD-HSZRJFAPSA-N	503.530	3.810	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(O)cc2)cc1C	12473843	XVVSLDZIJPUSML-JOCHJYFZSA-N	509.632	3.697	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F	12481141	MBQDIQGUFUEHSS-IBVKSMDESA-N	505.525	3.779	0	40	KHAB	
Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)c(C)c1	13693562	CWWVGUMETIICJO-ZGQJUUMOSA-N	504.590	3.993	0	40	KHAB	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	35361902	CHCPHKIHFYDASB-NISZWSKESA-N	524.658	3.986	0	40	KHAB	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCCN(CCNC(=O)[C@]13CC[C@](C)(C(=O)C1)C3(C)C)CCNC(=O)[C@]13CC[C@](C)(C(=O)C1)C3(C)C)CC2=O	97999941	SEJRDGJLSUYKMR-WXWJZEDASA-N	680.931	3.994	0	40	KHAB	
O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)[C@@H]2C(=O)N1c1c(F)c(F)cc(F)c1F	98045949	GZUCNTPLJFNDCK-QXWFJRNPSA-N	550.472	3.914	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(CCCCCN3C(=O)c4cccc5cccc(c45)C3=O)o2)cc1	101365941	QALXVQNDZJFXFB-UHFFFAOYSA-N	579.660	3.610	0	40	KHAB	
O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	101388934	RGTCLZAHQBUAES-ZFASCNIYSA-N	540.963	3.718	0	40	KHAB	
COc1cc(C(=O)N[C@H](CCSC)C(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)cc(OC)c1OC	103060054	KKAIRYHLMQIALZ-MRXNPFEDSA-N	560.456	3.756	0	40	KHAB	
CCOC(=O)COc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c1	108971713	PCUDWILHGIWXEF-FOOGSPQISA-N	594.686	3.536	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222455701	SKONVPLWTVDDMO-JOCHJYFZSA-N	553.681	3.679	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222456645	POLLAZPEVPITHT-QHCPKHFHSA-N	537.682	3.979	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3nc(-c4ccccc4)n[nH]3)cc2)cc1	222697871	KILYLPPWUBMCLM-UHFFFAOYSA-N	539.639	3.568	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223079056	SSLZISOUVYNJRQ-HXUWFJFHSA-N	534.000	3.987	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	223220897	ICKNKOSNBAVQSS-DEOSSOPVSA-N	515.582	3.714	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223472331	XXSIYSNVXAJSKQ-HHHXNRCGSA-N	539.673	3.985	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223776842	SHIRJXDXALCPGJ-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2cc(Cl)ccc2C)cc1	224207294	GXBIQFYSHIBQPJ-UHFFFAOYSA-N	580.128	3.598	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224274941	MGPLEXRJAGUNAD-HXUWFJFHSA-N	566.120	3.847	0	40	KHAB	
Cc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1C	224542630	QKHSZHKKHSZKCM-UHFFFAOYSA-N	507.656	3.647	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	224589558	IDRAWEAQDJTVCK-DEOSSOPVSA-N	517.692	3.802	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224656207	ZILPNUNRURCJJH-IBGZPJMESA-N	506.068	3.972	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)cc1	224726593	BAQKSJLCVLMESB-UHFFFAOYSA-N	511.619	3.554	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224890372	OOUIRGOBIDKTDD-JOCHJYFZSA-N	554.109	3.703	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224958084	NJHUDHQEXLJTIV-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3c(F)cccc3Cl)CC2)cc1	225495392	NCAXZTSOEPHAAX-UHFFFAOYSA-N	501.045	3.938	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)cc1OC	247867337	BIJSPWHNVUCAIE-BCZYHNNCSA-N	568.605	3.530	0	40	KHAB	
COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)N4CCCC[C@H]4C(=O)O)S3)[C@@H](c3ccccc3)C2)cc1	252501913	ULICAKPEEQBQDJ-ZRBLBEILSA-N	520.611	3.700	0	40	KHAB	
O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccc(OC(F)(F)F)cc4)C[C@@H]13)O2	253405669	SZBOIKWACXCSDN-SSPYTLHUSA-N	545.558	3.524	0	40	KHAB	
CCN1CCN(CC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)CC1	257258747	KVIRACIUQBCSTA-IGKIAQTJSA-N	527.109	3.622	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260724159	IFSIDIGAFNOXRY-OAQYLSRUSA-N	533.691	3.582	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260806583	SGLVQGVPNXWTJS-GOSISDBHSA-N	524.083	3.755	0	40	KHAB	
Cc1cc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCC(C)C)CC3=O)cc2)ccc1Br	408580534	REUJXVYCOBLOOA-KRWDZBQOSA-N	502.409	3.900	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1	408623020	ONTPWASJDAKOGF-UHFFFAOYSA-N	506.068	3.941	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(Br)c1O	409172035	BARWPIMXIOFWOV-REZTVBANSA-N	521.345	3.957	0	40	KHAB	
CCOc1cc([C@H]2CC(=O)N=C3N=CNN32)cc(Br)c1OCC(=O)Nc1c(C)cccc1C	409379644	YXIYXPWAIKBVKA-QGZVFWFLSA-N	514.380	3.658	0	40	KHAB	
COc1cc(CN2CCOC[C@](O)(COc3cc(F)cc(F)c3)C2)ccc1OCCCn1ccnc1C	585286757	IIQQEKGBRIUQAV-MHZLTWQESA-N	517.573	3.590	0	40	KHAB	
CCOC(=O)c1c(CN2CCN(c3ncc(Br)cn3)CC2)n(C)c2cc(Br)c(OC(C)=O)cc12	675038109	IPEGSMHHXWXLCK-UHFFFAOYSA-N	595.292	3.918	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)NC2CCCC2)NC(=O)c2ccccc2OCCCCCCNC(=O)[C@H](Cc2ccccc2)NC1=O	1615157302	KTAOJGBARQJQHS-CPCREDONSA-N	675.871	3.951	0	40	KHAB	
O=C(NCc1ccccc1)[C@H](c1ccccn1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	922666	SHOMHBKERQEYCO-NDEPHWFRSA-N	520.549	3.646	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(C4CCCCC4)CC3)cc2c1	1382385	MVXJZMHNEKIXSB-SANMLTNESA-N	501.635	3.758	0	40	KHAB	
COc1cccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2-c2cc(OC)ccc2OC)c1	3632569	XCKMSZBZBCYEMK-UHFFFAOYSA-N	559.648	3.905	0	40	KHAB	
CC1(C)O[C@H]2[C@H](COC(=O)c3ccccc3)O[C@H](n3cnc4/c(=N/C(=O)c5ccccc5)n(C(=O)c5ccccc5)cnc43)[C@@H]2O1	4918037	MYUKPIBDMWQDNO-LKCKHZMOSA-N	619.634	3.937	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cc(C)ccc1C	6632151	FYAGKTRATKTBKC-HXUWFJFHSA-N	508.623	3.701	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1	7058912	UREFNHLDXUKOSK-QHCPKHFHSA-N	521.643	3.665	0	40	KHAB	
CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1	8832838	VJPHAZZYXMVZEM-UHFFFAOYSA-N	506.403	3.554	0	40	KHAB	
COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCc2ccccn2)cc1	9109517	KRPIZGGKKHUEMG-JOCHJYFZSA-N	506.559	3.581	0	40	KHAB	
CC[C@H](C(=O)Nc1ccccc1C(=O)NCc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	13686341	PNIQBSDOULYEED-JOCHJYFZSA-N	501.008	3.848	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c1	14411357	LNGMDDWMFRBREO-UHFFFAOYSA-N	510.568	3.711	0	40	KHAB	
CCOc1ccccc1C(=O)Nc1cc(S(=O)(=O)CC)ccc1OCc1cc(=O)n2oc(C)cc2n1	35378711	IKFUZKOJAHOIBL-UHFFFAOYSA-N	511.556	3.620	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cl)cc1	59837948	SNGPDFKSNLJSPV-UHFFFAOYSA-N	592.139	3.953	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)cc(Cl)c3)S(C)(=O)=O)cc2)n1	60028739	DDJAKILRQDEOCL-UHFFFAOYSA-N	558.469	3.606	0	40	KHAB	
COc1cc2c(=O)n(Cc3ccc(C(=O)N4CCCC4)cc3)c(=O)n(Cc3cccc(F)c3)c2cc1OC	64449308	YJUIGGXVAJOZHW-UHFFFAOYSA-N	517.557	3.652	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2-c2cc(OC)ccc2OC)cc1	97985172	XEBSYRRPGCCHKG-UHFFFAOYSA-N	666.782	3.738	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cc(C)ccc3C)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	100085198	OTKUSVWDYPTCCS-UHFFFAOYSA-N	555.722	3.649	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	100304389	FFCZTBAARLIOCT-RQLGBQGVSA-N	573.465	3.587	0	40	KHAB	
COc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335055	NHNAUHBHGHVLFT-MUAVYFROSA-N	591.640	3.662	0	40	KHAB	
COc1ccccc1CN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(OC)c(OC)c1	100414023	IHOJZWIBUITLRO-DFHRPNOPSA-N	581.691	3.569	0	40	KHAB	
O=C(Nc1cccc2nsnc12)c1cc(I)cc(I)c1O	100577992	FSEYITWXRMBBKB-UHFFFAOYSA-N	523.093	3.858	0	40	KHAB	
CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)n(CC)c12	100820394	LHFUMDRRTNGCJW-JBKGGCNYSA-N	503.646	3.660	0	40	KHAB	
COc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(C)c2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1	102415871	HJZCAXJYLNMZPY-UHFFFAOYSA-N	552.074	3.789	0	40	KHAB	
CC(C)C[C@@H]1C(=O)N2CCC[C@H]2[C@H]2O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	102425439	ZOBUOKPWCAUBFK-JXSMIKLSSA-N	638.607	3.873	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105496764	ABGQUPWMBLGLOX-BIWBSIMWSA-N	588.638	3.862	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	222525285	IXTZEONKQYPNIV-AREMUKBSSA-N	543.636	3.897	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O	222567644	WLRAFIBRYREEMY-KRWDZBQOSA-N	500.020	3.945	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)COc4ccc(S(=O)(=O)NCC(C)C)cc4)cc32)cc1	222656264	VDYMQUWDVPCWDY-UHFFFAOYSA-N	537.638	3.850	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	222879690	OMDDOUURRGKRMP-NDEPHWFRSA-N	551.709	3.936	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222942441	QFFPQUYWOSRPHH-DEOSSOPVSA-N	523.646	3.886	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223433935	SMHLCRCFGLGEBT-HHHXNRCGSA-N	553.656	3.571	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	223551020	YQRLTEBAJSAJSO-JOCHJYFZSA-N	501.693	3.952	0	40	KHAB	
Cc1ccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224195506	URCHGMCEHJDDEC-NRFANRHFSA-N	505.656	3.870	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224540669	FQXARWQARNADNH-RUZDIDTESA-N	529.703	3.944	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224541049	IVQJSQIAGCUECW-QHCPKHFHSA-N	554.109	3.847	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224567976	WSJYOSOSGPJWOS-HSZRJFAPSA-N	508.084	3.994	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224601056	LUYXGACOHYWCDV-MHZLTWQESA-N	595.718	3.746	0	40	KHAB	
COC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)ccc1Cl	224653910	PPKMDUNMXVBVSD-UHFFFAOYSA-N	533.002	3.917	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	224747445	DENLDVFUQLTPSM-SANMLTNESA-N	567.708	3.635	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1cccc(Br)c1	224846067	SUGUXHDXQNQPRQ-UHFFFAOYSA-N	513.464	3.998	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	225043557	NGOQHOQBAMTJCM-HSZRJFAPSA-N	537.682	3.877	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225148208	HVJBJCLYCJCCME-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	225183792	GRXFLHNHAQARIO-OALUTQOASA-N	524.083	3.837	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225478034	VMJDKXRJRORFSQ-AREMUKBSSA-N	583.682	3.877	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1	226007021	YRTUAIRIAKFJOC-JOCHJYFZSA-N	551.459	3.740	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)cc1OC	247867341	BIJSPWHNVUCAIE-ZWBDOSIPSA-N	568.605	3.530	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260787485	MLXMFSIIRWNURK-GOSISDBHSA-N	522.067	3.591	0	40	KHAB	
Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(C)c1	260813829	UBUXMXLYAXXPMO-HSZRJFAPSA-N	513.704	3.978	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(C)cc2)cc1	260860627	OOXHUFFTMBBZQG-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
COc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1	408577506	ILNAWMWTHVQANW-UHFFFAOYSA-N	520.929	3.671	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1	408640152	HXWFNSBRJBPCTO-ONDOQCJMSA-N	502.954	3.856	0	40	KHAB	
COc1cccc(C(=O)Oc2ccc(C(=O)CN(C(=O)c3ccccc3Cl)N3C(=O)CCC3=O)cc2)c1	408643783	PZIXRJLETOYWNH-UHFFFAOYSA-N	520.925	3.957	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1C(F)(F)F	408687784	PINMEPWBMBWAQD-YHURMRGJSA-N	512.484	3.606	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(F)(F)F)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	408880885	KHDBFINVXCBKQX-CNSVBDKNSA-N	517.529	3.847	0	40	KHAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC	408935398	DTAJGWDJCHZEIC-MJRUJHQZSA-N	552.649	3.613	0	40	KHAB	
Cc1ccccc1CN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(Cl)cc1	409063240	JHLJXTMOKBLBJY-UHFFFAOYSA-N	556.084	3.912	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C3/C(=O)N(C)c4ccccc43)c2=O)=N1	409117558	PFFMYLCJEVCJQI-COUQNMRISA-N	552.052	3.587	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1ccc(Cl)cc1	409118605	RQZNGOGDKQCJPT-MRJHHRETSA-N	541.460	3.733	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409169616	QHTCXCPACYSJOH-YREYRSSSSA-N	650.757	3.774	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	409270554	HGDCGEJOMCMZDG-ZBXXMNEPSA-N	608.698	3.667	0	40	KHAB	
COc1ccc(CN2CCOC[C@@](O)(COc3cc(C)cc(C)c3C)C2)cc1OCCn1cc(C)cn1	585280893	BTWSAMLJDFQEAW-GDLZYMKVSA-N	509.647	3.847	0	40	KHAB	
Cc1cccc2c1N(C(=O)COc1ccccc1)CCCN(C(C)C)CCN(C(=O)Cn1ccnc1)C2	643564924	NKOMTABKNTZAEG-UHFFFAOYSA-N	503.647	3.746	0	40	KHAB	
CCOc1ccc(CN(C)C)cc1CN1CC(=O)NCCCCCOc2ccc(CCC(=O)O)cc2C1	643572978	SNWYSINUEPMXME-UHFFFAOYSA-N	511.663	3.845	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3ccccc3)CCOCC2)CC(=O)N[C@@H](CC(C)C)C1=O	643584895	MGBMVFQRIJLQIS-VMPREFPWSA-N	620.791	3.592	0	40	KHAB	
Cc1ccc(NC(=O)CN2CC[C@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)cc1F	2037879178	CUWTYMQKVXFCGC-OYFGVDPJSA-N	576.713	3.754	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)o2)c(OC)c1	2723601	AZBVLDLNGXITPD-UHFFFAOYSA-N	508.556	3.827	0	40	KHAB	
CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)c2C(N)=O)C1	3007187	QHMOGMBWEPBXQU-UHFFFAOYSA-N	512.657	3.691	0	40	KHAB	
CC1(C)C(=O)N2c3ccccc3[C@@]3(C[C@H](N4C(=O)c5ccccc5C4=O)C(=O)O3)[C@@H]2N1C(=O)OCc1ccccc1	5664202	CXGPUZNHLBIXHC-BDZGNEFQSA-N	551.555	3.597	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C(=O)Nc4ccc(S(=O)(=O)Nc5nccc(C)n5)cc4)c3)cc2)n1	8432589	ATHNJOAGEYQYPH-UHFFFAOYSA-N	658.722	3.990	0	40	KHAB	
CCSc1nnc(NC(=O)CSc2nnc(NC(=O)COc3ccc(Cl)cc3)s2)s1	9369100	FGCDFDBURAJVAN-UHFFFAOYSA-N	503.056	3.903	0	40	KHAB	
CC(C)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2cccn2C)cc1	12480319	YHSIKSXHLOBRKB-LXFBAYGMSA-N	514.630	3.963	0	40	KHAB	
CCN(CC)CCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@]2(C)C1=O	12865729	ILOXBEHYRNZXGI-LJAQVGFWSA-N	517.630	3.878	0	40	KHAB	biogenic
C[C@H](OC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21)C(=O)Nc1ccc(C(N)=O)cc1	13100891	QNCXJHGQFWFFJF-KRWDZBQOSA-N	503.580	3.651	0	40	KHAB	
COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)n2)cc1OC	13305696	MALRMIPMHZWHDX-IYBDPMFKSA-N	517.629	3.878	0	40	KHAB	
Cc1ccc(N2C(=O)[C@@H]3[C@@H]([C@H](O)c4ccc(Cl)cc4)N[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	13734805	GOIXEKAKNYGVGJ-UROAJPKYSA-N	501.970	3.615	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2cccc(C)c2C)CC1	20080880	OKPCUBMMPOZEPF-SANMLTNESA-N	529.645	3.917	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccc(F)cc2)cc1	20236186	HZEHVICGSYCUCH-UHFFFAOYSA-N	508.575	3.766	0	40	KHAB	
Cc1ccc(C)c(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1	32640202	RLWWHQGSZDOSRD-HKUYNNGSSA-N	508.463	3.779	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)S(C)(=O)=O	59883338	AFSAIIDOWHZYNO-UHFFFAOYSA-N	526.011	3.993	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1OC	100309271	BOFIBWSOUFWDLG-DEOSSOPVSA-N	563.611	3.685	0	40	KHAB	
C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1	100380696	IDPZLHALPZLGHM-HXUWFJFHSA-N	531.656	3.672	0	40	KHAB	
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]32)cc1	100859903	ZRKNTBZKTMDLDC-RNXOBYDBSA-N	526.528	3.505	0	40	KHAB	aggregator
COc1ccc(CCN2C(=O)[C@]3(CC(O)=Nc4c3c(C)nn4-c3ncnc4[nH]cnc34)c3cc(F)ccc32)cc1	101410018	UAKWCTNTIZZXFG-MUUNZHRXSA-N	538.543	3.862	0	40	KHAB	
CCOC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n12	102442167	UPYUUIITFXYBBR-FCJPBSJQSA-N	526.614	3.828	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)cc2)cc1C	102996643	NHOMQJWZGWUEKZ-UHFFFAOYSA-N	543.667	3.686	0	40	KHAB	
COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)cc2)c1	104146970	KPQRSRYENYHECO-UHFFFAOYSA-N	534.638	3.802	0	40	KHAB	
CCOC(=O)CN1C(=O)S/C(=C/c2cc(I)c(OCC)c(I)c2)C1=O	205672420	CYVCXHCVMNCNDY-KPKJPENVSA-N	587.173	3.894	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	222372924	VYHDYAQLXAFHKU-QHCPKHFHSA-N	567.708	3.988	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccccc1)Cc1ccco1)OCO3	222494301	UUUNBZADLUMUIL-AMGIVPHBSA-N	540.580	3.807	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222878891	QOQXOTOWCZMWRX-GDLZYMKVSA-N	559.688	3.855	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3nnc(SCc4ccccc4)s3)C2)cc1	222928518	AZHZMVJAWSLXRN-QGZVFWFLSA-N	504.659	3.878	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222993202	FXUSNKFCVLMEBB-MHZLTWQESA-N	537.682	3.893	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223015416	BHHQFQCXALNZDF-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223064322	RVPSHKHYCBNPDL-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223164352	HTTBARBKXCTRHV-RTBURBONSA-N	568.534	3.864	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	223308793	WWJMNWCBPGXXGP-FIBWVYCGSA-N	563.720	3.983	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223722362	RUGALFKHSDUAIN-INIZCTEOSA-N	516.010	3.718	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223873536	MVONMNAWDRHIJR-QGZVFWFLSA-N	572.511	3.864	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	224325943	XZGURWUWMSZGQH-KRWDZBQOSA-N	514.475	3.949	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	224571211	FENODXQSWMMKDI-DEOSSOPVSA-N	511.644	3.558	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	224636498	XVNOIDFHUPEMQJ-QFIPXVFZSA-N	553.681	3.843	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224807133	AOULTSWSGLHDFF-MRXNPFEDSA-N	500.448	3.557	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](Cc1ccccc1)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	225129212	WLOAMLQTXWHQOF-NDEPHWFRSA-N	609.745	3.787	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225165490	KBXDEFXFKTZDQL-QGZVFWFLSA-N	525.593	3.736	0	40	KHAB	
CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)cc1OC	225180379	VKZZRHCHKSVNJI-RPBOFIJWSA-N	516.631	3.937	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)Nc4ccccc4)cc3C)c2)n1	226055690	ZHXORRCPNFSYDE-UHFFFAOYSA-N	504.568	3.872	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)CC2)cc1Cl	226080048	HBSWYTGOKVALBG-MHZLTWQESA-N	584.094	3.860	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1	260789855	MUHMDVZPKTWDEG-LJQANCHMSA-N	550.519	4.000	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1	260818361	VOFBOXXXNAXVRR-LJQANCHMSA-N	566.120	3.989	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C	260844491	BTZWXPWXQFJISS-LJQANCHMSA-N	538.508	3.774	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	261010308	UBKNKWAMHONFFY-PMACEKPBSA-N	521.655	3.713	0	40	KHAB	
CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3OC)CC2=O)cc1	408665246	REDIEHDUHPDDPN-KRWDZBQOSA-N	502.951	3.840	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC	408827933	VKTSGYBIBWNXHE-QDNAUZDWSA-N	629.529	3.820	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	408863186	QANYQGTUXUAICR-WNRWPCNTSA-N	622.625	3.693	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1O	408975952	DDCVQBSFZPOPSU-PRLWALMFSA-N	571.655	3.995	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	408988900	SOLGDWTWSJCTRI-XLHJEKARSA-N	628.703	3.895	0	40	KHAB	
CCOC(=O)COc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	409034474	NXXHKJKYSVFAJB-DBLMTGOPSA-N	556.640	3.893	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OCC	409243346	XWRVGOXMIUKBOU-LFIBNONCSA-N	502.383	3.863	0	40	KHAB	
COc1ccc(CCNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1	409387607	ASGIMIOGVXQQLQ-UHFFFAOYSA-N	517.047	3.950	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCC(=O)Nc4ccccc4F)c(OC)c3)C2=O)o1	409401510	YUXAXJYWRWKAPP-GRSHGNNSSA-N	557.918	3.978	0	40	KHAB	
COc1ccc(C2(CNC(=O)CCC(=O)NCC3(c4ccccc4)CCOCC3)CCOCC2)cc1OC	524731238	PIWPDFRBFUHQPI-UHFFFAOYSA-N	524.658	3.513	0	40	KHAB	biogenic
CCCc1cnc(Nc2ccnc(C3CCN(C(=O)[C@@H]4COCCN4C(=O)OC(C)(C)C)CC3)n2)s1	585262926	DYDXBMNKIOWWCB-IBGZPJMESA-N	516.668	3.971	0	40	KHAB	
CCCc1cnc(Nc2cccc(C3CCN(C(=O)[C@@H]4CCCCN4CC[C@H](O)CO)CC3)n2)s1	585263631	WWERSTJYUIAMOF-REWPJTCUSA-N	501.697	3.538	0	40	KHAB	
CCN(CC)C(=O)CN1CCCCCOc2ccccc2N(CC(=O)N(CC)CC)c2cncc(c2)C1=O	643585043	NTGVJLSMVSPTRC-UHFFFAOYSA-N	523.678	3.961	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	2164103	OCRJLNHSESZFBE-LJJBLSSYSA-N	543.041	3.868	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1	3366954	IVOOKCNZNMLXAR-UHFFFAOYSA-N	522.579	3.992	0	40	KHAB	
COc1cc([C@@H](O)[C@@H]2C(=O)OC[C@H]2C2(c3ccc4c(c3)OCO4)SCCCS2)cc(OC)c1OC	5395984	SCWJXLRIZVMXHM-NPFVIJTESA-N	520.625	3.987	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)o1	6600153	MPNPHLRVYGSPNT-HHHXNRCGSA-N	568.675	3.704	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1	6601421	OTIWMCFNNXUPOS-RDPSFJRHSA-N	551.669	3.523	0	40	KHAB	
CCCOc1ccc([C@@H]2CN3C(=O)CN(CCCO)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OCC	8788892	YMMBKLZKVWWXQO-LGGPFLRQSA-N	505.615	3.769	0	40	KHAB	biogenic
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)cc2)C1	14360849	XEOFMCUVAVIYNQ-KBPBESRZSA-N	500.404	3.851	0	40	KHAB	
C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1)c1ccccc1	16044561	QAJHXNGUCGCHOU-ZJSXRUAMSA-N	513.594	3.751	0	40	KHAB	
Cc1cc(OCC(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)ccc1Cl	16282315	AWHAWVKZURHICL-UHFFFAOYSA-N	504.733	3.843	0	40	KHAB	
CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NCc2ccco2)c2ccccc2F)cc1	17376582	UZNLCJNMRILMKY-AREMUKBSSA-N	532.528	3.791	0	40	KHAB	
Cc1cc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(Cc4ccco4)CC3)c(=O)[nH]c2cc1C	20083762	YKNJBNPENQVDQD-MHZLTWQESA-N	527.604	3.819	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1	22231400	QURKAAIPJZCCCJ-MDWZMJQESA-N	519.667	3.889	0	40	KHAB	
O=C(CNCCN1CCOCC1)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCCC2	22939038	DPNFGNZOEKSUFH-UHFFFAOYSA-N	521.481	3.502	0	40	KHAB	
CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)cc2)CC1	32125268	VWYXOKZSEVFMHP-UHFFFAOYSA-N	503.049	3.702	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)c1	35828072	FWQJHPJFHQXZDV-GURVGDRESA-N	520.589	3.961	0	40	KHAB	
Nc1nc(SCC(=O)Nc2ccc(Br)cc2F)ncc1S(=O)(=O)c1cccs1	45924963	IQAOKZLYPBMAMC-UHFFFAOYSA-N	503.400	3.586	0	40	KHAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1	57594447	BJEBEXLMJVMZPC-RUZDIDTESA-N	500.603	3.544	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1ccc(C)cc1	59967653	GXULCDGRKWGYOU-FQEVSTJZSA-N	530.668	3.788	0	40	KHAB	
O=C(COC(=O)c1ccccc1)c1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C(=O)COC(=O)c6ccccc6)cc5)c(=O)c4cc3c2=O)cc1	97949258	XLOYZFAOHNWHOP-UHFFFAOYSA-N	692.636	3.970	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3Br)c(=O)n2[C@H]1c1ccccc1	100065767	RIGHPBPNNWGZQJ-PZDOZLBDSA-N	543.439	3.578	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1cccc(C(F)(F)F)c1	100293620	WAEKCQNPENDIOY-VQEKVZNXSA-N	529.556	3.868	0	40	KHAB	
Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	102937211	PNHSLDVXDSYLKJ-UHFFFAOYSA-N	535.047	3.760	0	40	KHAB	
CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccc(OC)c(OC)c3)n2CC)c1	106312279	DDLZIXHCQCJAPT-ACCUITESSA-N	567.668	3.942	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4c(F)cccc4Cl)CC3)cc2)n1	139699084	CVSWTHDIRHLGEL-UHFFFAOYSA-N	596.106	3.867	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1	222402168	VLOIKSCRELUTOK-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222443539	XASYMNVXWRHCJB-XMMPIXPASA-N	516.708	3.557	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)NCCSc1nc(-c2ccccc2)n[nH]1	222718905	WETWYWAGWIBKCO-UHFFFAOYSA-N	535.651	3.510	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223007516	TUNQLUVKPJDCBK-KRWDZBQOSA-N	543.517	3.938	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1	223073321	SCLNVWUPLDWEOO-MUUNZHRXSA-N	520.073	3.971	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	223109099	DLXXPCFKDIOQHY-IBGZPJMESA-N	508.084	3.789	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223573811	LRUVPYFICMVFIE-OAQYLSRUSA-N	569.655	3.654	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	224014563	LOJOZHMZFZVARB-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	224358106	QCEOPHDPOMTUAG-SANMLTNESA-N	541.645	3.973	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224598649	UYVKPFLIBYZPKS-MHZLTWQESA-N	573.662	3.906	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224716379	RLBGQAUMXZGMQV-SFHVURJKSA-N	554.507	3.556	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	225159285	BRJIQFNCCCXQCK-FQEVSTJZSA-N	533.666	3.857	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225186016	RZSHMDJLHWWUIU-SFHVURJKSA-N	556.498	3.996	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225264807	GFGOMELRVBBSCA-OAQYLSRUSA-N	512.047	3.887	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225314405	ZTNIZXUCYPZVNC-MHZLTWQESA-N	557.713	3.920	0	40	KHAB	
COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)ccc1NS(C)(=O)=O	225436452	OOFJHIIDMFSNQJ-DQEYMECFSA-N	534.667	3.884	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	225607805	DQOZKPAQMTUMMO-KRWDZBQOSA-N	572.511	3.863	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1C	225665127	AKFYXJOLNMYRHH-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N1CCN(c2cc(Cl)ccc2C)CC1	225742064	SYFMTLYXTZEXNQ-UHFFFAOYSA-N	506.068	3.723	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)NC4CCCC4)cc3Cl)c2)n1	226082392	QCXWICRVBIONCJ-UHFFFAOYSA-N	517.007	3.637	0	40	KHAB	
CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O	253388261	GQCJWFPDXATUKS-ZZPXMDKOSA-N	747.876	3.771	0	40	KHAB	endogenous,in-man
CC(C)c1nccn1CCC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1	257210324	BUCCJQMKYYLKGG-HHHXNRCGSA-N	517.070	3.987	0	40	KHAB	
CCc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260740949	NDEGIAOULSTGSV-OAQYLSRUSA-N	517.692	3.746	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(OC)c1	260804465	ROXZDNJNSJPGNR-GOSISDBHSA-N	552.093	3.599	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1	260809524	RYPJZJMTDNWGTM-LJQANCHMSA-N	566.120	3.989	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	260982107	OHLMHZSURDFEKO-YADARESESA-N	505.656	3.876	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1OCC	408739479	WQVJZVAYLUHSEG-FBRKSOCZSA-N	594.686	3.538	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408832330	QFNPKZHVTAXFNG-JCAJYURWSA-N	580.968	3.928	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(I)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408862064	WTOGALPSFSRRSV-RPXHZFJKSA-N	659.296	3.776	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408905477	APNXXVABDGHXNQ-GOOXQAOHSA-N	522.623	3.604	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1cccc(OC)c1	409018875	WCMOOTOMXZBSCN-QNDMGUKUSA-N	592.677	3.935	0	40	KHAB	
CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O	409020761	SXGBARRHGMNODT-PXLXIMEGSA-N	588.480	3.776	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cccc(C)c2C)cc1	409024559	DTJDPQLBWZKMEA-UHFFFAOYSA-N	535.666	3.880	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1	409025072	QFUDUWCTDGYQAS-UHFFFAOYSA-N	517.957	3.586	0	40	KHAB	
CC1CCN(CC(=O)N(C)CCCC[C@H]2C(=O)N(C)CCCCCOc3ccccc3C(=O)N2C)CC1	643559480	KHFLYIDJSWTLRA-VWLOTQADSA-N	514.711	3.509	0	40	KHAB	
COc1cccc(-c2ccc3c(c2)OCCC2(CCN(CC4CCCCC4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1	1548889598	HULUJQADFXZZSG-IAPPQJPRSA-N	597.778	3.800	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1OC[C@H](N)C(C)C)C(=O)O	2037879536	BZKUOMYRXQBSLH-RTRGAHGLSA-N	518.054	3.659	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)CC(=O)Nc2ccc(F)c(F)c2)cc1	3325059	MIKGHKRLCWHVQN-UHFFFAOYSA-N	509.481	3.820	0	40	KHAB	
CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1	6142974	BUDXQLDFJFBIKH-UHFFFAOYSA-N	521.555	3.841	0	40	KHAB	
CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2ccc(S(N)(=O)=O)cc2)cc1	6500766	SIDWKGOYPFOOAJ-VWLOTQADSA-N	566.705	3.696	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2OC)cc1	7059893	CFJWETFWBBTYAU-RUZDIDTESA-N	575.647	3.555	0	40	KHAB	
CCc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)n1C	10041608	LDQTWDMRDZVNLQ-ACCUITESSA-N	509.632	3.764	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(Cc1cccc(OC)c1)C(=O)Cn1nnc2ccccc21	13023707	ICEDXDKIEGNOBK-AREMUKBSSA-N	500.603	3.910	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)cc2c1	19941329	PVSAVWKOVDMILW-WNCULLNHSA-N	513.646	3.530	0	40	KHAB	
O=C(CCn1c(=O)c2sccc2n(CC(=O)c2ccc(F)cc2)c1=O)NCCc1ccc(Cl)cc1	20151632	QDHVICDOSLLVGD-UHFFFAOYSA-N	513.978	3.649	0	40	KHAB	
COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)c(OC)c1	57315920	WGQYSTMVSFHFMZ-UHFFFAOYSA-N	505.040	3.789	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)cc2)n1	59924135	XTXLLJBZJQPKPR-UHFFFAOYSA-N	550.062	3.666	0	40	KHAB	
Cn1cc(C(=O)N2CC=C(c3ccccc3)CC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1	67337726	MOPYIRWBJSSSCV-UHFFFAOYSA-N	526.062	3.514	0	40	KHAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)cc1	100293258	ZDDBUQYMYJKSDE-VIZCGCQYSA-N	569.662	3.634	0	40	KHAB	
Cc1ccc(NC(=O)Cn2c3cc(=O)n(CCCN4CCOCC4)c(C)c3c(=O)n2-c2nc3ccccc3s2)cc1	100432321	MUKMIQMFBPWWBK-UHFFFAOYSA-N	572.691	3.541	0	40	KHAB	
O=C(Cn1c(=O)n(Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c(=O)c2ccccc21)NCc1ccco1	101329583	MREFRPQOFXQSHJ-UHFFFAOYSA-N	571.033	3.747	0	40	KHAB	
COC(=O)CCNC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)c(OC)cc2OC)c(Cl)cc1Cl	102999814	MVKFNGLEDQHPJC-UHFFFAOYSA-N	525.794	3.758	0	40	KHAB	
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)c1	103042449	UXZIKIRHTKZGTA-LSPPGFKNSA-N	548.646	3.688	0	40	KHAB	
CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	108109956	MDUXGZPEDVHLLT-SFHVURJKSA-N	524.430	3.808	0	40	KHAB	
CO[C@H]1[C@H](O)[C@H](C)O[C@@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1OC(C)=O	123347524	UYQMTWMXBKEHJQ-ZHXZITDZSA-N	576.727	3.681	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@@H](C)C(=O)NCc2ccccc2)cc1	222963960	MMOBHLORMGQGRN-QFIPXVFZSA-N	549.693	3.802	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	223004572	ITNXLBMMHBZZCZ-INIZCTEOSA-N	544.899	3.730	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223254381	RFQSLVBGUKJWMU-OAQYLSRUSA-N	514.475	3.930	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223540447	KFOHMBSJSSWYCL-GOSISDBHSA-N	512.047	3.621	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223643078	POVNJFBCZLFJLM-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223804106	WXQOLZCIPVYDAX-QHCPKHFHSA-N	524.083	3.838	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	224636735	RAEMYIBCTABVAO-NRFANRHFSA-N	511.619	3.965	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224716374	JHNZLNGWOKZWBF-QFIPXVFZSA-N	554.109	3.703	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	225018886	AAJKVAGNBXCXKP-HXUWFJFHSA-N	503.665	3.528	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225305266	AVUYRCQNQHIREL-OGWHTMIXSA-N	508.446	3.967	0	40	KHAB	
COc1ccccc1C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)CC1	257208530	BMNLEICDAVLOBC-UHFFFAOYSA-N	500.039	3.814	0	40	KHAB	
O=C(O)CN(CCc1ccccc1)C(=O)[C@@H]1OCC(=O)N(Cc2cccc(Cl)c2)[C@@H]1c1ccccc1	257245825	IRGCEEAMVZYNKH-KAYWLYCHSA-N	506.986	3.965	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	260905953	PORDDPZRIJSYTN-FGZHOGPDSA-N	517.692	3.964	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccccc2Cl)C1	408673652	XIYJTNKRCQWTIC-VQAVTGHESA-N	502.954	3.856	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc1OC	408714869	QZEMWSCFFSHOCZ-UHFFFAOYSA-N	599.731	3.671	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccc(F)cc1	408783926	OSKHTMUGNYPBIX-IISPMBILSA-N	507.370	3.950	0	40	KHAB	
COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)O)cc4)c(=O)n32)ccc1C	408986584	QTMDGBLTWJHUHH-FSFYKJEYSA-N	569.639	3.654	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409154899	PIZUQIVJIKLCIL-RBPAETEQSA-N	674.175	3.835	0	40	KHAB	
COC(=O)c1ccc(Cn2cc(/C=C3\NC(=O)N(CC(=O)Nc4ccccc4F)C3=O)c3ccccc32)o1	409389904	CVWWEHUKJCQFKN-MTJSOVHGSA-N	516.485	3.740	0	40	KHAB	
Cn1cnc(S(=O)(=O)N2CCO[C@@H](c3cccc(Nc4ncc(Cc5ccccc5F)s4)n3)C2)c1	585262599	ZMTBSQKGAZYOFG-HXUWFJFHSA-N	514.608	3.507	0	40	KHAB	
CN(Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@@H](O)Cn1c(C(F)(F)F)nc2ccccc21	585270479	KXZAMCVATZHQJL-HXUWFJFHSA-N	504.553	3.939	0	40	KHAB	
COc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)ccc1OCCCN1CCCCCC1=O	585280812	SUEVAOGYPXYZQQ-JGCGQSQUSA-N	567.727	3.649	0	40	KHAB	
COc1cccc(CN2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)CC2)c1	618017445	KZFZBMUFZJYIJC-UHFFFAOYSA-N	562.755	3.733	0	40	KHAB	
COc1ccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1	922980	JJLRHMFBAZOUMX-UHFFFAOYSA-N	561.682	3.683	0	40	KHAB	
Cc1c(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c(=O)n(-c2ccccc2)n1C	3228709	LDWSSDUMAGMIRS-SFHVURJKSA-N	552.584	3.608	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccncc2)c(C)c1	6195275	LYHZXCRCEOXQJZ-HSZRJFAPSA-N	514.611	3.541	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)CC)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2)cc1	6462245	GYKOCWJZPQYALH-QFIPXVFZSA-N	539.658	3.924	0	40	KHAB	
COCCn1c(-c2ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C	8671914	KEZKMPFRAPGGFN-GOSISDBHSA-N	508.419	3.728	0	40	KHAB	
O=C(Nc1ccc(Cl)cc1)[C@@H](c1ccccc1)[C@H]1N=C(N2CCN(Cc3ccccc3)CC2)NC1=O	40385292	QRBFRFKNJWSUCG-LOSJGSFVSA-N	502.018	3.735	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	60060713	JWRVCYBGRUVYTL-IBGZPJMESA-N	561.682	3.967	0	40	KHAB	
CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1)S(=O)(=O)c1cccs1	64622517	PQVIRRHLMOHXRS-UHFFFAOYSA-N	526.539	3.735	0	40	KHAB	
CCN(Cc1ccccc1)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1	67337900	OWZLYTNPSFXZKH-UHFFFAOYSA-N	516.067	3.555	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]2N3C(=O)c4ccccc4[C@H]3SC2(C)C)cc1OC	70706795	PPHGBHQHCPBKFR-FFCVWOAGSA-N	539.698	3.942	0	40	KHAB	biogenic
CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)C[C@@H](C)C(=O)O)[C@@]12C	85594035	YCXUCEXEMJPDRZ-QXWVCDDXSA-N	572.695	3.881	0	40	KHAB	biogenic,in-vitro
CCOc1ccc(N2C(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)=NN/C2=C2/C=Nc3ccccc32)cc1	97979767	RTCWKOJWKYIWIX-YYDJUVGSSA-N	548.650	3.870	0	40	KHAB	
CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)cc2)cc1	100335202	PYQPJKNRHGLVTH-VAVYLYDRSA-N	543.624	3.908	0	40	KHAB	
COc1cccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2CCCC(=O)NCc2ccc3c(c2)OCO3)OCO4)c1	102755623	VHVHFWVQHRRMMH-UHFFFAOYSA-N	604.641	3.690	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(I)c3O)c(=O)n2[C@@H]1c1cccs1	208452960	SPKQFQDCTWLSMJ-YBYKNVHQSA-N	631.311	3.933	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222371721	IDIKATAIINDVCZ-OAHLLOKOSA-N	519.973	3.597	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222630064	AOCJHTHKIALNOA-OAQYLSRUSA-N	589.471	3.528	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	222821790	NSVHAPPGQSYNLD-VWLOTQADSA-N	525.671	3.946	0	40	KHAB	
COc1ccc(C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)N1CCCCC1	222916751	VZUKZKLTSGCSPP-SANMLTNESA-N	549.649	3.594	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	223077503	XCNORWWATONEPC-LJQANCHMSA-N	568.534	3.947	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223126676	ICQVAMUCOITHSS-OAQYLSRUSA-N	509.672	3.835	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223164883	IARBAJSKYJHNJV-HSZRJFAPSA-N	516.708	3.638	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223196075	HBCRFUSPDQROBI-SANMLTNESA-N	567.708	3.554	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223256809	BHXBUFWMOXTFBV-QGZVFWFLSA-N	528.046	3.587	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	223506173	BTIACXFMIKULRF-NRFANRHFSA-N	503.665	3.575	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223994088	LPRAWBHEPYMOFS-HHHXNRCGSA-N	567.708	3.636	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224073618	SKPBGXNIWQBVHW-QFIPXVFZSA-N	613.733	3.512	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224262933	GGEREDPHZGQXEJ-QHCPKHFHSA-N	517.692	3.883	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1	224283539	VWVPWFKBPUHQOU-UHFFFAOYSA-N	592.139	3.823	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224298757	CGSGMOYLCFJGCE-HSZRJFAPSA-N	566.120	3.989	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224551089	ITVNDUZZUUHWBW-XMMPIXPASA-N	545.702	3.584	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	224689514	NVVQTNUMDMZKMX-SFHVURJKSA-N	538.508	3.719	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224987290	BZRNXWWOWIYQBJ-QFIPXVFZSA-N	529.703	3.760	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	225043596	NGOQHOQBAMTJCM-QHCPKHFHSA-N	537.682	3.877	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225400962	MUQDVCCRBHXIPW-DHIUTWEWSA-N	595.718	3.994	0	40	KHAB	
Cc1nc(N(C)S(C)(=O)=O)sc1C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2	225879582	POTNKLMTULJDBX-UHFFFAOYSA-N	541.076	3.504	0	40	KHAB	
CNc1nc(-c2ccc(OC)c(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(OC)c(OC)c4)C3)c2)cs1	226050611	LBYVKOFDMJPQAQ-KRWDZBQOSA-N	546.671	3.917	0	40	KHAB	
O=C(O)[C@@H]1[C@@H](C(=O)NC2CCC(CC3CCC(NC(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C(=O)O)CC3)CC2)[C@H]2C=C[C@H]1C2	247362451	FBWMFNAPIRDKSF-CHBRNMHESA-N	538.685	3.772	0	40	KHAB	
CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)CN3C(=O)c4ccccc4C3=O)C2)n1	257201468	AHVCYIOJCFMREF-GOSISDBHSA-N	503.990	3.865	0	40	KHAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCC(O)CC3)CN(Cc3ccc(F)cn3)CCO2)cc(C)c1Cl	257335028	YIJPUUXBHXVNFE-AREMUKBSSA-N	506.018	3.514	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	260572103	HPJPGMNBHXKWTC-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1C	260740120	LMVVRINFJJNTIM-FUFSCUOVSA-N	577.703	3.905	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260891918	RLBGQAUMXZGMQV-GOSISDBHSA-N	554.507	3.556	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	260964051	LKFKCQIIDVROBJ-JPYJTQIMSA-N	524.083	3.691	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	260978455	NUAITPOIEFZPRX-MBSDFSHPSA-N	568.534	3.946	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	260993167	CZNKLIQRRSZUBN-OALUTQOASA-N	538.508	3.856	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	261055939	MXPFKQMGHREBAN-OALUTQOASA-N	596.544	3.708	0	40	KHAB	
COc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(I)c1OCC(N)=O	408559372	VJGZTVDBYLRGPH-SFHVURJKSA-N	518.760	3.596	0	40	KHAB	
CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCCCOC)S(=O)(=O)c1ccccc1	408630935	YFQJNKYGNSTSTN-UHFFFAOYSA-N	509.628	3.849	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408912723	RBZVJPJVVJZYRJ-KZVLXBEFSA-N	522.623	3.604	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3F)S(C)(=O)=O)cc2)c(C)c1	408920574	IZCYNYYOKHHECZ-UHFFFAOYSA-N	505.593	3.648	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4O)c(=O)n32)c(OC)c1	408979453	QPZJEMYDYSLFRX-LMSRTUJASA-N	527.602	3.597	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(Br)cc1	408998693	RXHFARKEPUASOK-CVGPFBNFSA-N	557.466	3.968	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409100832	XAEWIYARSLDTGZ-KZFLWGQDSA-N	581.863	3.955	0	40	KHAB	
COc1cccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1OCC(=O)Nc1ccc(F)cc1	409210089	ICBHERNZSSTEOH-FYJGNVAPSA-N	536.491	3.522	0	40	KHAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccccc5)ccc41)CC[C@@H]3O)N(Cc1ccccc1)C2	514287416	AGOAUBRCBMDWNH-NZFNEECCSA-N	555.675	3.534	0	40	KHAB	
CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1	604405827	WGFBPWWGXGPUAS-MLEOTOBYSA-N	724.881	3.563	0	40	KHAB	biogenic
Cc1ccccc1CC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C(C)C)NC(=O)C1	643558247	BDZYAYOPFIHZDD-QHCPKHFHSA-N	500.039	3.763	0	40	KHAB	
Cc1ccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)cc1F	643558993	INKRQTQRUBWONO-QFIPXVFZSA-N	504.002	3.973	0	40	KHAB	
Cc1cc(C(=O)N2CCC3(CCCCc4ccccc4OC[C@H](C)NC3=O)CC2)nc(N2CCCC2)n1	643561973	DNTMAAPODAVUGO-QFIPXVFZSA-N	505.663	3.918	0	40	KHAB	
C[C@H](CCC(=O)N1CCN(C(=O)c2ccco2)CC1)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C	1889186682	PEBMRBXAIDDTBW-HUGPSNBYSA-N	570.771	3.942	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)Cc2nnnn2CCc2ccccc2)cc1	1373986	VCEUTLLSFXSNAB-UHFFFAOYSA-N	538.608	3.740	0	40	KHAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4sc5c(c4c(=O)n3C)CCCC5)cc2)nc(C)n1	2604255	BDQCAYSJANLAQU-UHFFFAOYSA-N	570.722	3.812	0	40	KHAB	
CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2Cc2ccco2)cc1	6074151	NCTVHRYYPLZYAJ-UHFFFAOYSA-N	525.612	3.891	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](CC(C)C)C(=O)NC3CCCC3)n2)cc1OC	6135021	XEJMNISUUYPWFW-QHCPKHFHSA-N	520.634	3.864	0	40	KHAB	
CC[C@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1ccc(OC)c(OC)c1	6821167	LUTXLXCUXBHPSU-JOCHJYFZSA-N	508.623	3.640	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(=O)c4ccco4)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	8407117	RTTMIYJZOADHDQ-ZMIGGIFCSA-N	544.585	3.619	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(I)c3)c(=O)n2[C@@H]1c1ccccc1Cl	8438284	DUMDWXZPCOKGOK-BUDOKORBSA-N	580.831	3.762	0	40	KHAB	
CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCCc2ccccc2)cc1	12137254	BIWGZFXOXNIXRE-UHFFFAOYSA-N	525.652	3.891	0	40	KHAB	
COC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1	12650668	QIMHQNFHEKONMW-FQEVSTJZSA-N	500.024	3.514	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2)cc1	14413630	DYUCJPCYSQUPBY-UHFFFAOYSA-N	513.641	3.614	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N(Cc3cccnc3)C[C@@H]3CCCO3)cc2c1	20083975	GZRNNBDFPDCVPO-JYFHCDHNSA-N	515.618	3.804	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)cc1	22232748	IBMPYVFUMQUYSV-UHFFFAOYSA-N	515.582	3.659	0	40	KHAB	
Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1	22869750	AGEDGCFHWSKQQV-NDEPHWFRSA-N	541.656	3.882	0	40	KHAB	
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(c2cccc(OC)c2)[C@@H](C)C1	61925465	YCAOJENIDDZZCH-HNNXBMFYSA-N	515.408	3.875	0	40	KHAB	
COc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)N(C)C)cc1	66129299	VTWBPEYZNDUMAX-HHHXNRCGSA-N	557.116	3.892	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	97980372	NABAQWHIUPWPRZ-PGMHBOJBSA-N	534.059	3.981	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2cccc(C)c2)cc1	97985048	HOGOZITZEVKGCS-UHFFFAOYSA-N	636.756	3.664	0	40	KHAB	
O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1Cc1ccccc1Cl	101308177	DZICIYTVAWFXMK-YHZQYDDPSA-N	522.388	3.862	0	40	KHAB	
CCOC(=O)C1=C(CSc2ncnc3c2cnn3-c2ccc(F)cc2)NC(=O)N[C@H]1c1ccc(OC)cc1	102201779	AXFLTDHDDUPVAC-QFIPXVFZSA-N	534.573	3.927	0	40	KHAB	
COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1	102994498	HDIMGEBOHANUJW-UHFFFAOYSA-N	563.057	3.872	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	106333601	IKRKEGAZILAIRC-LMSRTUJASA-N	536.650	3.993	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3ccn(C)n3)c(=O)cc1[C@@H](NC(C)=O)CC2	108447896	YVWWKKLSCMFTFY-GMAHTHKFSA-N	595.722	3.769	0	40	KHAB	biogenic
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5ccccc5n4)c(C)oc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	150423815	AQHSLNROTRXCJZ-PSWIZSERSA-N	633.606	3.779	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222519854	AMVOKZLFLIZFIB-XMMPIXPASA-N	550.027	3.770	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222866827	YYZHSRYKOZWWNH-QFIPXVFZSA-N	554.507	3.556	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	223050052	FOQZGDZBJHBNFA-SFHVURJKSA-N	538.508	3.892	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223800338	OVOFORAFFPODJP-INIZCTEOSA-N	591.899	3.654	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	223816787	GUEIYGGLGYFVQM-IBGZPJMESA-N	506.068	3.891	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223858329	ZGZLWBWLRASVGZ-GOSISDBHSA-N	539.073	3.568	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223885175	IQPOBWGRQKYKKZ-MRXNPFEDSA-N	528.021	3.860	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225082216	YEJREUAMDSVKOX-OAQYLSRUSA-N	524.481	3.549	0	40	KHAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CC(=O)Nc6ccccc6)C(=O)[C@H]54)[C@H]23)cc1OC	245241406	CXKXDIGSZQWDCA-STLAKUIESA-N	577.684	3.566	0	40	KHAB	
C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccc(S(C)(=O)=O)cc1	260949551	XSRPVKPXYBDJLE-WBVHZDCISA-N	533.499	3.816	0	40	KHAB	
Cc1cccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC[C@H]2CCCO2)c1C	408578436	UOIMFALHTILVJI-GOSISDBHSA-N	513.392	3.638	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2Cl)CC1	408593950	QUKCPFBJYBVWSN-UHFFFAOYSA-N	521.035	3.662	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)CC1	408604908	MDCALULXXZSVDB-UHFFFAOYSA-N	549.955	3.839	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)N1CCN(Cc2ccccc2)CC1	408636214	ZAPWKLSJBPPKDW-UHFFFAOYSA-N	519.667	3.860	0	40	KHAB	
COc1ccc([C@@H](C)NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408720788	DFRZTUQOFRJHKK-GOSISDBHSA-N	514.600	3.794	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Br)c1OCC(=O)O	408934544	LVQJPSUIEIUXCH-MFOYZWKCSA-N	535.372	3.905	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408934815	DCCJHUSLXFSZBW-IABUVPNTSA-N	722.726	3.985	0	40	KHAB	
Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O	408962782	UXQNMAWQHQWNSJ-UCQKPKSFSA-N	532.622	3.792	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1	409019087	PAIMLUDOCOHWAR-PIUOLVKFSA-N	558.660	3.578	0	40	KHAB	
CCOCCCNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1	409310378	AXFBOGVYFMZRRP-UHFFFAOYSA-N	503.846	3.836	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1	409317077	OMUNKVUKJOZIMK-UHFFFAOYSA-N	543.667	3.622	0	40	KHAB	
COc1cc(CN2CCOC[C@](O)(COc3cc(C)cc(C)c3C)C2)ccc1OCCn1ccnc1C	585280896	BTZQBVXOPAQBTE-LJAQVGFWSA-N	509.647	3.847	0	40	KHAB	
CC(=O)N(C)CCC[C@H]1C(=O)N(C)CCCCN(C(=O)c2c(C(C)C)noc2C)CCCOc2ccccc2C(=O)N1C	643560419	XVEYYOMADBYQBV-SANMLTNESA-N	597.757	3.969	0	40	KHAB	
Cc1cc(CCC(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)nc(C2CCN(S(C)(=O)=O)CC2)n1	643560522	UTTZRCWILXWJSN-UHFFFAOYSA-N	625.836	3.777	0	40	KHAB	
Cc1cc2cc([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1C	1381867	YYKQGYRSNLADBL-SANMLTNESA-N	513.577	3.823	0	40	KHAB	
COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(I)cc3)C2)cc1	1463581	KCFONJRLQVWABY-AWEZNQCLSA-N	543.383	3.509	0	40	KHAB	
COc1cc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccccc3F)n2)c2ccc3c(c2)OCCO3)ccc1O	6074423	PEEDJNURYNMCRV-HHHXNRCGSA-N	590.612	3.654	0	40	KHAB	
COc1cccc(N2CCN([C@@H](c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3C3CCCCC3)CC2)c1	6176943	LSZKSJZFQXVIKT-MHZLTWQESA-N	543.628	3.669	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N(Cc3cccc(OC)c3)Cc3ccco3)cc2c1	6196809	NCZRXGKZFIINDS-MHZLTWQESA-N	544.612	3.953	0	40	KHAB	
CC1(C)C[C@H]2C[C@](C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)C1	8685603	JMASXCFWPHVNAL-CUNXSJBXSA-N	561.726	3.549	0	40	KHAB	
O=C(CSc1nc2ccc(Cl)cc2[nH]1)NCCNC(=O)CSc1nc2ccc(Cl)cc2[nH]1	12611729	SZQBKYMJXYFCMA-UHFFFAOYSA-N	509.444	3.863	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)ccc2[nH]c1=O	13495161	BRNWREJUEGHKPD-DEOSSOPVSA-N	504.591	3.548	0	40	KHAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc2c(c1)OCO2	14135551	ZGYRKWXHXJVDGK-UHFFFAOYSA-N	517.401	3.685	0	40	KHAB	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2c(S(=O)(=O)N3CCOCC3)cccc12	16574992	UJKCHVRTSUGFKD-VWLOTQADSA-N	525.627	3.750	0	40	KHAB	
COc1ccccc1N1CCN([C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1	19973222	MMAIFUGPDMTIGA-RUZDIDTESA-N	501.635	3.807	0	40	KHAB	
CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1cc(Br)ccc1N1CCN(c3ncccn3)C[C@@H]12	25184557	XZHKFTRNROCOPK-RDGATRHJSA-N	503.404	3.900	0	40	KHAB	
O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)Nc1ccc(Br)cc1	32640217	VWCNZXVHQLGOAZ-DLBZAZTESA-N	514.854	3.816	0	40	KHAB	
O=C(COc1ccc(F)cc1Cl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	32718864	OPBHVOOLOVYLMH-UHFFFAOYSA-N	512.003	3.508	0	40	KHAB	
COc1cc([C@@H]2C3=C(COC3=O)N(c3ccccc3)[C@@]3(Nc4ccccc4)COC(=O)[C@H]23)cc2c1OCO2	35326543	XYGODGIBYGKECA-APJNYFBKSA-N	512.518	3.820	0	40	KHAB	
O=C(CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1)Nc1nc2ccccc2s1	97985080	ISVJCUPFJKHMMA-UHFFFAOYSA-N	649.780	3.559	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC3CCCCC3)c3ccco3)n2)cc1OC	100277022	AUVLZNGLMNFXFM-LJAQVGFWSA-N	602.648	3.945	0	40	KHAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)CNC(=O)c2cccs2)cc1OC	100414487	RXNMVVAALXYCEA-AREMUKBSSA-N	567.664	3.909	0	40	KHAB	
O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	102914671	FYUSZCDROXXATB-UHFFFAOYSA-N	542.539	3.551	0	40	KHAB	
COc1ccccc1CNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	113937089	ONBFEFBBGUMIPV-UHFFFAOYSA-N	504.992	3.878	0	40	KHAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	113944948	CCPFYSKCUPZGIW-SFHVURJKSA-N	540.469	3.646	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222683589	JQCBGBZTLLAPRI-XMMPIXPASA-N	598.519	3.760	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)COc4ccc(S(=O)(=O)NC(C)C)cc4C)cc32)cc1	222769830	HBXUFPDUERTVKW-UHFFFAOYSA-N	537.638	3.911	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222786210	FZJRDVXCUHEWQV-KRWDZBQOSA-N	534.009	3.822	0	40	KHAB	
COc1ccc(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)NCCc1ccccc1	222929818	AZJNHZNIXGTXTN-PMERELPUSA-N	599.709	3.983	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223179811	MXPFKQMGHREBAN-RBUKOAKNSA-N	596.544	3.708	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223302555	GXFXIXQPIUUAPA-FQEVSTJZSA-N	514.475	3.930	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	223514576	JJTZGYOEHILFBL-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223745064	HGLSDFWNPXNNLP-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224587352	GLJXQGSDIKHRNE-HSZRJFAPSA-N	508.084	3.849	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224623936	YADDHDKAMATBRV-INIZCTEOSA-N	544.899	3.810	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224685185	VSAOFTZVVUUKOC-MRXNPFEDSA-N	544.899	3.810	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224938503	XLNAFMZQDFIAJO-QFIPXVFZSA-N	529.703	3.944	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	225057868	UNLFSHWNXRFVJQ-QGZVFWFLSA-N	514.475	3.745	0	40	KHAB	
COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)ccc1OC	225292274	KRFYQQLYSILTDI-RRWZXMNXSA-N	521.643	3.833	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4cc(S(=O)(=O)N(C)C)ccc4C)ccc32)cc1	225846659	UJVAZUWJTUYTEN-UHFFFAOYSA-N	513.641	3.557	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)s1	225857230	VSZGPJJKPWXEFQ-UHFFFAOYSA-N	541.076	3.907	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	226017906	FMVFLYDDWOIIJF-DEOSSOPVSA-N	529.014	3.807	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCCC2)cc1	260802829	PWJAEGOMPRYQNW-HSZRJFAPSA-N	558.745	3.791	0	40	KHAB	
COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@H](C)C(=O)NC(C)(C)C)cc1	260813290	VLCVECRUKXNYRK-HXUWFJFHSA-N	525.671	3.801	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260820217	WEIRLKDIHVEAQA-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(C)cc2)c1	260834772	OLAPTCFNOVFOAH-LJQANCHMSA-N	526.611	3.856	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261119299	ZCJSIWLQFFXYHQ-LVXARBLLSA-N	583.682	3.875	0	40	KHAB	
CCOc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NCCCOC(C)C)cc1	408583172	ZEZGNOQFHBJVQR-UHFFFAOYSA-N	500.983	3.947	0	40	KHAB	
O=C(Nc1ccc(I)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1	408594762	PBZKNDWBQHNHEP-FQEVSTJZSA-N	506.365	3.820	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccc(C)cc2)cc1OC	408619436	MMNQSZKLNFVPNY-QFIPXVFZSA-N	567.664	3.755	0	40	KHAB	
O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	408678988	HFHJLMRVBGKMPB-UHFFFAOYSA-N	544.611	3.897	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408689867	ZKTWONIKGOWLTH-QYVRTBTHSA-N	566.610	3.873	0	40	KHAB	
CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCC(=O)O)c(I)c3)S2)cc1	408768742	IRVDKOXVXYWYER-PSXSOWLISA-N	510.353	3.917	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408825987	SHUOBDBUNOUOKV-QCHPHUCNSA-N	632.476	3.645	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@H]1c1cccc(Br)c1	408983831	DJGYGIQIQVESHB-BXBOZWQASA-N	552.244	3.916	0	40	KHAB	
Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)c1C	409159016	MGOVTQDNGUIIGQ-OAQYLSRUSA-N	515.566	3.719	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(Br)c(Br)c1O	409211485	NVYVBSUOOYDOMT-WUXMJOGZSA-N	543.143	3.596	0	40	KHAB	
COc1cc(C)ccc1OCCNC(=O)[C@@H]1CC(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc2ccccc2C(=O)N1	643578531	FSKCDTJPLZMHFL-PKXQUSJVSA-N	638.806	3.826	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	1789553	GPMHIUWHJRNFJF-GJFKPFFXSA-N	504.608	3.847	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1	7059139	ZOVUCIUHCPWCGK-QHCPKHFHSA-N	533.585	3.676	0	40	KHAB	
CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN(C[C@@H]3CCCO3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21	12877580	MURJECYAIWICQH-KSPBWIRNSA-N	503.599	3.786	0	40	KHAB	biogenic
CC[C@@H](C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C(=O)O)C(C)C	12883306	CHNINZUPRUGESY-FCEUIQTBSA-N	517.667	3.712	0	40	KHAB	biogenic
O=C(O)C[C@@H]1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C[C@@H]1CCN1CCC(C(=O)O)CC1	20462902	OWOPNLFIHRUWKR-IRXDYDNUSA-N	501.502	3.717	0	40	KHAB	biogenic,in-vitro
CSCC[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O	36369750	NDTASAZCTGYCNE-BKZGQOOXSA-N	534.719	3.964	0	40	KHAB	
CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)COc2ccc(C)c(C)c2)c1	41077201	LEQYWTKGQSBDET-UHFFFAOYSA-N	525.583	3.603	0	40	KHAB	
CC[C@@H](c1nnnn1CCOC)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)c(C)cc2[nH]c1=O	57641630	ZKJYISBFVJQQHF-QHCPKHFHSA-N	504.591	3.660	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccc(C)cc1	59427901	FSWHCBXALHEYSU-JAORQVBISA-N	513.413	3.575	0	40	KHAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(Cl)cc4s3)cc2)C[C@@H](C)O1	60209298	HZGVIUOYVDDVEJ-IAGOWNOFSA-N	537.107	3.956	0	40	KHAB	
COc1ccc(Cl)cc1N1C(=O)/C(=C\c2sccc2C)N=C1SCC(=O)N(C)[C@H]1CCS(=O)(=O)C1	97979134	JDWRHTZPAXDVMT-KTZOAPACSA-N	554.115	3.841	0	40	KHAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)cc1	100293261	ZDDBUQYMYJKSDE-PDDLMNHVSA-N	569.662	3.634	0	40	KHAB	
O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	102889346	ZNIRWMILBQMOEC-UHFFFAOYSA-N	548.634	3.745	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OC)cc3C)c2=O)=N1	103828188	MOEVRTKFPFIDTC-RISWYLRJSA-N	536.650	3.913	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCc2ccccc2OC)cc1	222718248	VXDNPWRPMXRMMR-QFIPXVFZSA-N	537.682	3.660	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223099067	CHVFGJJKDOZBRX-HHHXNRCGSA-N	521.683	3.846	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223314260	PMCCVVYMLADHNN-NRFANRHFSA-N	543.517	3.776	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223812050	LKUNVHBZPIIKRF-JOCHJYFZSA-N	512.047	3.969	0	40	KHAB	
O=C(c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1	223998308	VQCIIUNGPDNLBR-AKBROQIWSA-N	504.542	3.541	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	224053642	RFIHHHYDNKUXPN-HSZRJFAPSA-N	507.656	3.786	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224057882	RAJOIFNHEMJIQT-IBGZPJMESA-N	536.094	3.899	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224460234	BUCLNIIVNHQQOT-QFIPXVFZSA-N	542.485	3.906	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	224600939	ROCUOYNQKLJKST-RUZDIDTESA-N	537.682	3.877	0	40	KHAB	
COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1N1C(=O)CCC1=O	224662444	AWJIEZPYMDXMRT-UHFFFAOYSA-N	503.429	3.867	0	40	KHAB	
COc1ccc(CCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1OC	224908996	DNAPLZITCUXWBC-UHFFFAOYSA-N	517.416	3.635	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225033165	GXMUYQPYKLMKBG-FQEVSTJZSA-N	503.665	3.528	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)s1)c1ccccc1	225228395	DUUSGEBWBZACKT-UHFFFAOYSA-N	519.652	3.886	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	225371735	DFRPAZSSNXSHPA-RUZDIDTESA-N	517.692	3.918	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1	225414277	HCPRFUMIUFNMEN-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1	260892205	RRMIQAIQOKMXPW-OAQYLSRUSA-N	571.671	3.980	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260899852	UFXYYCQUCSHBNA-MUUNZHRXSA-N	550.725	3.773	0	40	KHAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)NC3CCCCCCC3)cc2)cc1OC	408583226	GOAPJKCCZWVPHZ-UHFFFAOYSA-N	504.649	3.833	0	40	KHAB	
COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc(C(=O)OC)c1	408584875	WCXBVCFMMLMTOK-UHFFFAOYSA-N	529.398	3.606	0	40	KHAB	
O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccccc1C(F)(F)F	408690260	UQDJNGMKEZEQSC-AVDACDSBSA-N	514.500	3.830	0	40	KHAB	
O=C(NCc1ccco1)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	408713866	BJGGYQKJZVNNJE-SANMLTNESA-N	531.590	3.946	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(O[C@@H](C)CC)cc4)c(=O)n32)cc1OCC	408950732	UFCIIHFCRGMXRD-DUNYHXNWSA-N	536.650	3.993	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC	408987879	ZJWWWZINSPFDJC-JQTKYWOZSA-N	583.666	3.824	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409082649	SENVCYPARSJYFE-YOKWNPFVSA-N	573.465	3.587	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(I)c1OC	409203047	VXRCLLRELLCICJ-GIJQJNRQSA-N	582.372	3.755	0	40	KHAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409390999	XBKWRDYBNPJDEA-CJJGVWJISA-N	575.687	3.723	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccccc3OCC(=O)Nc3ccc(Cl)cc3)C2=O)o1	409399115	HXFNEBPJYUQHLS-UNOMPAQXSA-N	509.902	3.830	0	40	KHAB	
CCCc1nc(N(C)CCc2ccccc2)ncc1C(=O)NS(=O)(=O)c1ccc(Br)cc1	585265781	UIXYLMIUDVOTFM-UHFFFAOYSA-N	517.449	3.989	0	40	KHAB	
CO[C@H]1C[C@@H](O[C@@H]2CC[C@]3(C)C(=CC[C@@H]4C(=O)O[C@H]5CO[C@@]6(C)OC=C(CC[C@H]43)[C@@H]56)C2)O[C@@H](C)[C@@H]1O	1077996749	QANVGLGBLJFUIP-KLCGGHNDSA-N	504.620	3.617	0	40	KHAB	biogenic
CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1	922725	FLRXYRNGQMXICL-MUUNZHRXSA-N	527.629	3.899	0	40	KHAB	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2F)cc1	933750	ZWUSXKZOSVHUHO-QFIPXVFZSA-N	518.632	3.674	0	40	KHAB	
Cc1ccc2nsnc2c1S(=O)(=O)N1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O	1087943	BUPPLBRXWALTCE-NRFANRHFSA-N	504.593	3.584	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)OCC(=O)N(C)Cc2ccccc2)cc1	3233050	WYHLMVKIYVYPGA-HHHXNRCGSA-N	549.649	3.525	0	40	KHAB	
O=C(CNC(=O)OCc1ccccc1)NC1(C(=O)NC2(C(=O)OCc3ccccc3)CCCC2)CCCC1	4896451	XSMGLKLRUJXTAO-UHFFFAOYSA-N	521.614	3.514	0	40	KHAB	
COc1cccc([C@@H]2c3cc4c(cc3O[C@@H](NNS(=O)(=O)c3ccc(C)cc3)[C@@H]2C)OCO4)c1OC	5956626	NXTHYSFIBXFNOD-RCQUUQHHSA-N	512.584	3.711	0	40	KHAB	
O=C(N1CCN(C(=O)C(O)(c2ccccc2)c2ccccc2)CC1)C(O)(c1ccccc1)c1ccccc1	9860996	BFRLUOKVJILJLQ-UHFFFAOYSA-N	506.602	3.529	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC(C)(C)C)c3ccc(Cl)cc3)n2)o1	12477212	BEXNNQWATQTFKJ-DENIHFKCSA-N	515.014	3.559	0	40	KHAB	
C[C@H](NCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(Cl)cc1Cl	12915798	GWUCMJXAAKEZPI-ZDUSSCGKSA-N	506.839	3.957	0	40	KHAB	
C[C@H]1CN(Cn2nc(-c3cccc(S(=O)(=O)N(C)C)c3)n(-c3ccc(F)cc3)c2=S)C[C@@H](C)O1	14360531	KUXIOTMBJNZMSO-CALCHBBNSA-N	505.641	3.526	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2cc(Br)cc(Br)c2O)C1=O)N1CCCCC1	15052801	SPLRZARWUOWTTK-QPEQYQDCSA-N	504.200	3.966	0	40	KHAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H](CCSC)N1C(=O)c2ccccc2C1=O	15913102	GTAKUDOXSIPAPS-OAQYLSRUSA-N	527.643	3.677	0	40	KHAB	
O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	103105120	NHRLPWCRLKDSPH-UHFFFAOYSA-N	537.619	3.780	0	40	KHAB	
COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1	108165982	YTNNLYPWRQCFGQ-AWEZNQCLSA-N	518.437	3.737	0	40	KHAB	
C[C@@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1-c1ccco1	108879982	QJZKRFKDSWQKII-FPXQBCRKSA-N	501.634	3.914	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222669359	GPFQWZSRUSETQW-NRFANRHFSA-N	517.692	3.964	0	40	KHAB	
C[C@H](C(=O)NCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222782734	VEVSATZADFFEJA-OAQYLSRUSA-N	528.074	3.835	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1	222783408	BMXVMDNHRZLQKV-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222844271	WTOOGLGNFCZJJV-HSZRJFAPSA-N	521.655	3.713	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1	223497693	VMNAYIJUEWPKFN-LJAQVGFWSA-N	503.618	3.977	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccccc1	223507709	LAFPGANMSMEXPJ-JOCHJYFZSA-N	507.656	3.998	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223828756	HAAWFONMHGXHBP-HXUWFJFHSA-N	523.099	3.513	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1	224013947	IKCHILVLQUERTC-QFIPXVFZSA-N	553.681	3.843	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224652916	LQIMWTQGDFSMKO-IBGZPJMESA-N	536.094	3.899	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225090633	SBLLNYZARVDJST-AREMUKBSSA-N	565.692	3.987	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)CN(C)S(=O)(=O)c4cc(C)ccc4C)cc32)cc1	225928175	XRMKCERLJPXFBH-UHFFFAOYSA-N	507.612	3.774	0	40	KHAB	
COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H](Cc4ccc(O)cc4)NC(C)=O)CC[C@@H]3O[C@H]21	257284298	PCCFYYZLXHXPAK-UELWMJLNSA-N	508.615	3.614	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260894697	RXFXUUYSSBCUHW-HXUWFJFHSA-N	521.655	3.713	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260899133	NLQCTMLIQSFABL-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	261122102	ZLFLKMBKSJTOCN-ROUUACIJSA-N	584.533	3.564	0	40	KHAB	
COc1cc(/C=C2\NC(=O)N(CC(=O)O)C2=O)cc(I)c1OCc1ccc(Cl)cc1	408594845	PKIDRVACQDSVAI-CHHVJCJISA-N	542.713	3.510	0	40	KHAB	
CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(C(=O)OCC(C)C)cc4)cc3)C(=O)[C@H]21	408691278	ZDJIEKPFMLRCNI-MGRDPADOSA-N	530.577	3.997	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408830792	OJMRRJFOFLTTEJ-RXBGNRNISA-N	525.936	3.653	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1	409127227	DBBGPWANZVXQBI-UHFFFAOYSA-N	506.365	3.803	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(COc3ccccc3)n2)c(C(=O)OCC)c1C	409385536	NBWUNITWZNDCPM-UHFFFAOYSA-N	504.590	3.838	0	40	KHAB	
CC(=O)NC1CCN(C(=O)C[C@@]2(COc3cc(C)c(Cl)c(C)c3)CN(CCC(C)C)CCO2)CC1	585283916	ISCSCKXZKNKTRH-MHZLTWQESA-N	508.103	3.970	0	40	KHAB	
O=C1OC(c2ccc(S(=O)(=O)N3CCOCC3)cc2)=N/C1=C/c1cn(-c2ccccc2)nc1-c1ccccc1	3208494	KBEKSDMJSOHCNA-LGUFXXKBSA-N	540.601	3.905	0	40	KHAB	
O=C(O[C@]1(C(F)(F)F)C(=O)Nc2cc3c(cc21)OCCO3)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	3262885	LAWXHYBDKAGRII-QHCPKHFHSA-N	540.516	3.589	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3cc(OC)ccc3OC)o2)cc1	6512030	VYVVSLJMNDNVOB-UHFFFAOYSA-N	506.606	3.515	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	8399758	IPSSVPSIBGLVMC-KDMTZKAISA-N	579.494	3.648	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@H]1c1cccc(OC)c1	8426132	DLMDZXXRRFEEFF-JYWRCUDFSA-N	519.406	3.819	0	40	KHAB	
COc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3c4c(sc32)COC(C)(C)C4)cc1	8769913	XOONBKDHALDLTI-UHFFFAOYSA-N	519.623	3.966	0	40	KHAB	
CCOc1ccc(-c2ccc(OCCNS(=O)(=O)c3cc(Br)ccc3OC)nn2)cc1	9853077	ALICDUORSANUIF-UHFFFAOYSA-N	508.394	3.671	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2sccc2C)cc1	12480504	BLZLBRSBLSDEEK-OFVILXPXSA-N	519.627	3.880	0	40	KHAB	
O=C(OCc1ccccc1C(F)(F)F)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1	32896034	GYYWLAWABCNLEC-UHFFFAOYSA-N	508.312	3.846	0	40	KHAB	
CCN(CC)C(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1	38139437	IAVHNDHFDUUVAT-UHFFFAOYSA-N	534.682	3.927	0	40	KHAB	
CCN(Cc1ccccc1)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1	67337259	ADPXLEVEFVXAFS-UHFFFAOYSA-N	516.067	3.730	0	40	KHAB	
COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)ccc2N(C(C)=O)C1(C)C	97999904	AZNYXHZEIFEGOC-UHFFFAOYSA-N	605.712	3.932	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(OC)cc3[nH]c2=O)N2CCN(C3CCCCC3)CC2)cc1	100299666	JBFHMCPQEKYEES-MUUNZHRXSA-N	543.672	3.620	0	40	KHAB	
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCC2)cc1)Nc1ccccc1	100380311	HSZUUICFZCLLPU-UHFFFAOYSA-N	545.658	3.876	0	40	KHAB	
CCN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(OC)cc1)CC2)[C@H]1CCS(=O)(=O)C1	103083985	YXBQCMLWMKVLSM-LDETYFQJSA-N	534.634	3.923	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)[C@H]2[C@H]3C=C[C@]4(CN([C@H](c5ccc(Cl)cc5Cl)c5nnnn5-c5c(C)cccc5C)C(=O)[C@H]24)O3)CC1	150643864	XXYCGVNNGXOORK-FSTYMBEMSA-N	666.566	3.758	0	40	KHAB	
C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2	195549746	XFSINJHEMLPDRL-JUMAPTCESA-N	528.627	3.745	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222472633	WFJMQVBCTOMSPP-HYBUGGRVSA-N	561.701	3.692	0	40	KHAB	
C[C@@H](C(=O)NCCN1CCOCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222790645	ZANCSTSSPYKPJF-QFIPXVFZSA-N	633.142	3.524	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223298327	MDGZERQMTNUJDS-XMMPIXPASA-N	572.083	3.611	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223333736	UAKXRKOCLCSXDH-AREMUKBSSA-N	588.126	3.899	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223573656	PBAGJEWCNVVVRM-DEOSSOPVSA-N	616.534	3.720	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223746898	HHDGQEUGVQHWFH-AREMUKBSSA-N	602.551	4.000	0	40	KHAB	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccc(OCC)cc4)C(=O)[C@@H]3C1(C)[C@@H]1C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21	223979153	MHVMSWYLOIBQDP-LJMQSNPKSA-N	586.641	3.925	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	224025847	XQOCBRMFPXXUCO-HNNXBMFYSA-N	549.999	3.687	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	224099564	URNNUMZYVQQLEQ-DEOSSOPVSA-N	511.619	3.965	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224228281	BLNVJZNEPFRZFC-MRXNPFEDSA-N	516.010	3.574	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1OC	224260307	PZYVJEJCPDXYNT-UHFFFAOYSA-N	581.676	3.889	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2	224694614	DVZKYZSEEJYXOW-QFIPXVFZSA-N	557.713	3.789	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225057309	XPWCARHGHPYAJK-HSZRJFAPSA-N	567.708	3.885	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225069846	LKCJMJAIXAXEGL-RTBURBONSA-N	585.508	3.698	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225733910	ZOUUHZHWLGEVLU-MHZLTWQESA-N	521.683	3.865	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(CC(N)=O)cc1)c1ccc(C)c(Cl)c1	226058412	AFUAEICVHMXCOX-UHFFFAOYSA-N	516.019	3.827	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3C)Oc3ccc(Cl)cc32)cc1	260846314	LPILONZRGYKCDJ-XMMPIXPASA-N	517.003	3.809	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	260873359	FSWZACICNHKWGB-HSZRJFAPSA-N	517.692	3.739	0	40	KHAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1Br	408935147	MRNXLSATSCEFAB-XKKBFUJGSA-N	587.492	3.977	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cc(Br)ccc1OC)C(C(=O)OC(C)C)=C(C)N=2	408950550	MHBSCBXSMGYTBZ-XQAWFANUSA-N	629.529	3.900	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC	409100265	UALATOMDPSJCDS-ABBNRAPFSA-N	549.693	3.908	0	40	KHAB	
CCc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1	409123483	CDFUGNXZLUQFPQ-OAQYLSRUSA-N	515.566	3.665	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409381614	IBPNQMVCJWFYOW-FCHUYYIVSA-N	527.913	3.832	0	40	KHAB	
CC(=O)N1CCN(Cc2ccc(OCCn3ccnc3C(C)C)cc2)C[C@@](O)(COc2ccccc2)C1	2037942938	QEUTUGIPWHTTMD-LJAQVGFWSA-N	506.647	3.560	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1	1341867	LEDGFAJKWVVLAN-MUAVYFROSA-N	541.608	3.534	0	40	KHAB	
Cc1cccc(N(C(=O)Cn2nnc(-c3ccccc3F)n2)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)c1	6442255	NROYPTUUIIJBAE-XMMPIXPASA-N	501.566	3.872	0	40	KHAB	
CC(C)c1ccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3cc4c(cc32)OCO4)cc1	8593240	OVOHIUIHCANOLL-UHFFFAOYSA-N	539.548	3.752	0	40	KHAB	
COc1cc([C@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCO)cc(Br)c1O	8845172	JDVQDEOKXABQIF-IBGZPJMESA-N	508.756	3.758	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(Cc1cccc(OC)c1)C(=O)Cn1nnc2ccccc21	13023704	ICEDXDKIEGNOBK-SANMLTNESA-N	500.603	3.910	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N(C1CCCCC1)C1CCCCC1	15982267	HMLRYUOVVXMMIF-UHFFFAOYSA-N	506.665	3.667	0	40	KHAB	
O=C1OC(c2ccc(C3=N/C(=C\c4ccc5c(c4)OCO5)C(=O)O3)cc2)=N/C1=C\c1ccc2c(c1)OCO2	16401216	HXIRAHYDMXYRJO-QJUDHZBZSA-N	508.442	3.833	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(C(=O)O)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	19855721	UVQPXVPIYZIZJZ-LQKURTRISA-N	509.628	3.769	0	40	KHAB	
O=C(O)C[C@@H]1CCN(C(=O)NC2CCCCC2)C[C@@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1	20463360	HUFWUDNVGLHKFE-SFTDATJTSA-N	511.667	3.812	0	40	KHAB	biogenic,in-vitro
O=C([C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)N1CCN(Cc2ccccc2)CC1	26110581	VJKVKCPCLVBANL-FQEVSTJZSA-N	510.487	3.880	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccc(F)cc1)Cc1ccco1	57530811	KOPBPISNAPNRAZ-RUZDIDTESA-N	502.550	3.993	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1ccc(OC)cc1	59246204	PWVZIPUHRIGTAX-CVMWMZFYSA-N	512.587	3.650	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3Cl)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	59433685	MXRWQMGMTKFJEI-VGPFOZRTSA-N	517.390	3.834	0	40	KHAB	
COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](CC(C)C)N[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	70712181	DAKWRZLARHZNSH-NRIYUKMNSA-N	520.589	3.775	0	40	KHAB	biogenic
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1	100323892	PUKWQBHUSTUDDN-XMMPIXPASA-N	547.612	3.990	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)cc1	100336905	VBKLDKWUECALCF-BTYSJIOQSA-N	541.608	3.581	0	40	KHAB	
O=C(NCc1ccccc1)[C@H](c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCO2	100473934	LUBDNVJYJHVBPO-MHZLTWQESA-N	568.615	3.927	0	40	KHAB	
Cc1ccc(S(=O)(=O)NC(=O)NC[C@@]2(C)C[C@@H](NC(=O)NS(=O)(=O)c3ccc(C)cc3)CC(C)(C)C2)cc1	101086474	KIILCZVZZVRIKB-FNZWTVRRSA-N	564.730	3.564	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)cc1	101110113	XGQZEHCONMMZNW-XTQYNZLPSA-N	548.599	3.878	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1	101384885	LGCAMOACTWRKSG-XTQYNZLPSA-N	547.615	3.911	0	40	KHAB	
CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c(Cl)cc1Cl	103136272	WZFHUVRULJKTMR-UHFFFAOYSA-N	544.457	3.560	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222532875	OEGSGHYPWPJIGS-HSZRJFAPSA-N	522.067	3.641	0	40	KHAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N2c3ccc(Br)cc3C[C@H]2C)CC1	222619859	OAOUFMXOZUGFIO-CQSZACIVSA-N	511.413	3.975	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222846499	PEKDNYHHOVJVST-HNNXBMFYSA-N	516.010	3.716	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222877237	OBCDNPWYMKOYJE-INIZCTEOSA-N	542.471	3.686	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222881452	RFJUDGZOJGEGIX-MHZLTWQESA-N	573.662	3.906	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222897358	FXWWJXBXJPAIDX-LJQANCHMSA-N	513.635	3.931	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	223441607	YSIGBYPEFSIUAC-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	223460308	QXMBXORSKNVVNP-NRFANRHFSA-N	503.665	3.575	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223891934	GYJYRIKXYRVUBV-INIZCTEOSA-N	514.475	3.875	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223992265	HDEBEVYVGMHIDH-QDPGVEIFSA-N	609.745	3.787	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224302847	NARJSVNMFYXYSL-HHHXNRCGSA-N	555.672	3.767	0	40	KHAB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(Cl)c(Cl)cc1Cl	224374291	WKNVADARWNIXSH-UHFFFAOYSA-N	598.958	3.783	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224762995	WCYQHDMXPBHXSA-HSZRJFAPSA-N	565.692	3.905	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	225385725	XTMKNXBQIBVKPN-AREMUKBSSA-N	547.718	3.974	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225507349	TWTLWEWYXHADGE-DEOSSOPVSA-N	558.498	3.601	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1	225668714	MDOPBGFADDUNFR-QFIPXVFZSA-N	553.681	3.841	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225674445	NAOAPXVHISIPKZ-HXUWFJFHSA-N	566.120	3.847	0	40	KHAB	
O=S1(=O)NC[C@H](O)CN(Cc2ccc(Cl)c(Cl)c2)C[C@]2(COc3cc(-c4ccccc4F)ccc31)C[C@H](O)[C@H](O)C2	253407974	WYOKMMFRPDEZIS-PJBRVGGZSA-N	625.546	3.835	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	260767556	VDTKLDRSVNVQSH-HSZRJFAPSA-N	524.083	3.837	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260880218	HZYRAVJDRIFLGU-JOCHJYFZSA-N	517.692	3.739	0	40	KHAB	
C[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccc(S(C)(=O)=O)cc1	260920046	FILYAWXCXPPZDS-WAIKUNEKSA-N	535.043	3.577	0	40	KHAB	
O=C(c1ccccc1)N1CCN(C(=O)c2nc([C@H]3CCCN3C(=O)c3ccccc3)n3ccccc23)CC1	306131782	KPLKKHLUNUVOHW-RUZDIDTESA-N	507.594	3.910	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc2OC)cc1	408603029	DYNYGARXGWCVRZ-DHZHZOJOSA-N	535.666	3.757	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1	408620681	QLCUESMQMMTNTO-UHFFFAOYSA-N	510.568	3.711	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OCCC)cc3)C2)cc1	408658360	RCVXAJIWZBDEJK-OAQYLSRUSA-N	524.570	3.745	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21)Nc1ccc(C(=O)O)cc1	408667652	CBQXUKVFVMBESQ-FPAXGFGJSA-N	531.362	3.722	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c(C)cc1Br	408680379	HQZWHEXPWWNNFZ-QPOHIBMRSA-N	505.409	3.603	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)cc1C	408704608	QKMWMNVSTHUYMA-LJQANCHMSA-N	559.666	3.669	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N=2	408928289	ZFUZMSQNVUQFEM-GLSAMTQTSA-N	555.052	3.782	0	40	KHAB	
Cc1ccc(N(Cc2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)S(C)(=O)=O)cc1C	409026360	MTYMOEXXGODARM-UHFFFAOYSA-N	535.666	3.956	0	40	KHAB	
O=C(O)c1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)cc2Br)c1	409123451	HCTMLYNHKVTZJD-UDWIEESQSA-N	561.410	3.621	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	409146375	TYIGETBGLKGNGD-RKKARLDVSA-N	616.921	3.960	0	40	KHAB	
CS(=O)(=O)CC[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O	409183880	ULFMHTVJWZHRRO-QGZVFWFLSA-N	577.236	3.581	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)C2=O)c(C)c1	409388177	SNHQTKVMMZZDLD-XKZIYDEJSA-N	588.480	3.979	0	40	KHAB	
C[C@H]1O[C@H](O[C@@H]2CO[C@H](O[C@@H]3CC[C@]4(C)[C@@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@@]5(C)CC[C@@H]4[C@]3(C)CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	1529054944	VGUPGGKBLLIMNO-DLWUHSJESA-N	750.967	3.521	0	40	KHAB	
COc1ccc(NC(=O)CN2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)cc1Cl	1615125757	GYQRSZJDHYEPKI-FQLPYIGMSA-N	609.167	3.968	0	40	KHAB	
COc1ccc(-c2nnc3n(CCC(C)C)c4c(=O)n(Cc5ccccc5Cl)c(=O)n(C)c4n23)cc1	1889205949	FLVKIFIKYWSOGD-UHFFFAOYSA-N	506.994	3.968	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	2185390	LRXHVPZVNRCHNZ-RBXKPUFLSA-N	578.687	3.872	0	40	KHAB	
COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3cccs3)C(=O)N12	2967726	OWNQVGRXESQCOE-FQEVSTJZSA-N	533.635	3.794	0	40	KHAB	
O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1	4791812	NRLKWEWWXCYTAJ-UHFFFAOYSA-N	510.638	3.617	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C(F)(F)F)c1	6074668	XQWCQVAQGRAHOS-MRXNPFEDSA-N	509.510	3.739	0	40	KHAB	
CCc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)cc1	6134790	HDLMYNAMEDIETM-XMMPIXPASA-N	501.591	3.888	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC	8451538	KNTVTFKUVWXTAH-XLHJEKARSA-N	628.703	3.895	0	40	KHAB	
Cn1c(=O)c2c(nc(-c3cccc(N4CCCCC4)c3)n2Cc2cccc(Br)c2)n(C)c1=O	12647421	RYOMSQMIXGGJFR-UHFFFAOYSA-N	508.420	3.902	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1Cc1ccccc1	15969693	JWTWGSQETICJPA-HNFJUSDZSA-N	510.981	3.985	0	40	KHAB	biogenic
CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1	22346718	IMHCQMBMNTWGBR-IBGZPJMESA-N	516.641	3.562	0	40	KHAB	
Cc1ccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2F)c(C)c1	59671350	AZLMVVZRVKHBAB-IEBWSBKVSA-N	526.453	3.919	0	40	KHAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	60028784	RGPXRHDZAIJAJB-CQSZACIVSA-N	543.454	3.982	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2	70706588	HTKSYLRHCHFDLG-LKYDWOEASA-N	554.990	3.713	0	40	KHAB	biogenic
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(S(=O)(=O)Nc4cc(C)cc(C)c4)c3)CC2)cc1	113635346	RJGUYBHWVXALFC-UHFFFAOYSA-N	541.695	3.868	0	40	KHAB	
Cc1c(Br)ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c1C	138931569	FNTKDVDMFBOSHX-HNNXBMFYSA-N	567.234	3.504	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222378531	PWJRXNIGVCGGQV-QFIPXVFZSA-N	523.655	3.503	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c2ccccc2O1	222895100	ZKGZZKMHFPNDDJ-AREMUKBSSA-N	520.607	3.728	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223131548	DQFVCUJHGSHIPF-SFHVURJKSA-N	520.866	3.966	0	40	KHAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C(=O)NCc2ccc(Cl)cc2)c2ccccc2)cc1	223537966	FAGCKNHCWHXEOZ-AREMUKBSSA-N	544.073	3.626	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223655823	WGVHIWXQHVSCOJ-INIZCTEOSA-N	534.000	3.987	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223803694	MPFZEQNEMQKCBY-NRFANRHFSA-N	515.676	3.636	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224219022	XUTWAODTNGJZRU-KRWDZBQOSA-N	514.475	3.949	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	224579823	GHYYPWIQOUDBEI-XMMPIXPASA-N	517.692	3.702	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224599664	JZJSVIQVVZWCAR-SANMLTNESA-N	587.739	3.879	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	224980394	PCPSMRCSLXTCHM-JOCHJYFZSA-N	523.655	3.834	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	225004585	MQSYXUNIWYHPMD-JOCHJYFZSA-N	517.692	3.802	0	40	KHAB	
CCOc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(Br)cc2)cc1	225246880	NZWVICAYNQLECL-OAQYLSRUSA-N	561.454	3.999	0	40	KHAB	
CS(=O)(=O)N(CC(=O)NC[C@@H]1COc2ccccc2O1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	225249217	MOPWPFSCWORUCG-KJYSMBHJSA-N	510.656	3.877	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225303633	DCOFKLXTHQNJKD-FQEVSTJZSA-N	540.469	3.862	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225375976	YKGAGINLYMJYJK-NHCUHLMSSA-N	533.691	3.582	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225512993	KXOFSSHKPWQMLP-ZJSXRUAMSA-N	545.702	3.644	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225606111	LFLPVQSDRXQYAX-QGZVFWFLSA-N	529.490	3.548	0	40	KHAB	
O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)NC1CCC(CC2CCC(NC(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)CC2)CC1	247362470	FBWMFNAPIRDKSF-JUFFXROXSA-N	538.685	3.772	0	40	KHAB	
CC(C)c1cc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)on1	257204976	AXCCEILCBKLSJJ-SANMLTNESA-N	503.043	3.917	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260762734	FVZZNTPOABACQK-QGZVFWFLSA-N	512.047	3.886	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1C	408561123	QUUBEVVKVPEUBQ-UHFFFAOYSA-N	506.068	3.797	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1	408587726	BZMBUKYMVDVSHF-IBGZPJMESA-N	512.584	3.683	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)c2ccc(F)cc2)cc1	408631064	ZNCSLFJKVGIENF-UHFFFAOYSA-N	546.573	3.862	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCCC4)c3)cc2)cc1	408693540	ZENSEMDEEMTTMU-UHFFFAOYSA-N	559.666	3.932	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	408830029	RLTJXYOXBFDXKE-QCHPHUCNSA-N	513.015	3.859	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408909822	IKBKVRUUGYCHQG-IMEWXKHHSA-N	573.465	3.674	0	40	KHAB	
O=C(Nc1ccc(F)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	408992622	ULPPQQZKAFDLLV-FQEVSTJZSA-N	524.355	3.959	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409038349	OKULAQRXEVXRBA-ZSWKDXAVSA-N	638.739	3.935	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409117135	NNPICVOZIILNLM-SUUDBTLLSA-N	595.677	3.733	0	40	KHAB	
CC(C)[C@H]1NC(=O)CC[C@@H](C(=O)N2CCC(CCc3ccccc3)CC2)NC(=O)c2ccccc2OC[C@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O	643575642	VVTKYSBIODTQRM-LFBGAHKQSA-N	730.951	3.575	0	40	KHAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)CC1	2643169	LTUQVGPYBPUIPU-UHFFFAOYSA-N	549.678	3.914	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)sc2c1CCN(C(C)=O)C2	3007273	VQEMKZMPXBNYKJ-MRXNPFEDSA-N	533.672	3.502	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc3ncccc3c2)cc1	6074616	KAFQVVLYVQVAEP-JOCHJYFZSA-N	532.626	3.684	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc3ncccc3c2)cc1	6245120	SCKKIBRKIRTGLO-JOCHJYFZSA-N	516.627	3.984	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H](NC(=O)[C@H]2N3C(=O)c4ccccc4[C@H]3SC2(C)C)C(C)C)cc1OC	8876201	RPWSMDLNHWKKQC-QHWMMSMNSA-N	525.671	3.552	0	40	KHAB	biogenic
O=S(=O)(NCCc1nnc2ccc(SCc3ccc(Br)cc3)nn12)c1ccccc1	9116681	VKBBNBGYWYEKLT-UHFFFAOYSA-N	504.435	3.700	0	40	KHAB	
COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccncc2)cc1	13031079	RATCMMFNMWAQLT-AREMUKBSSA-N	514.586	3.550	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)CSc1nnc2n(Cc3ccc(C)cc3)c(=O)c3ccccc3n12	13097060	XXTMTAMGGDDTDV-UHFFFAOYSA-N	513.579	3.918	0	40	KHAB	
COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC	13603287	RVNVENBWCVRXGW-ASSGYOTOSA-N	511.603	3.891	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	20097636	GPJVITJQJDVXNK-UHFFFAOYSA-N	527.712	3.813	0	40	KHAB	
O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	20108992	PHOJYYVQWMJYTC-UHFFFAOYSA-N	520.449	3.756	0	40	KHAB	
CCOC(=O)C(C(=O)OCC)[C@H](c1ccc(OC)cc1)N1CCN([C@@H](c2ccc(OC)cc2)C(C(=O)OCC)C(=O)OCC)CC1	22584196	PKWNYOSHQRJIRM-KYJUHHDHSA-N	642.746	3.589	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	33937095	IZLRCQBMTOWACV-VWNXMTODSA-N	516.602	3.884	0	40	KHAB	
Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	38140790	QJECGTSVNHFPFB-UHFFFAOYSA-N	538.645	3.664	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(C)cc2)cc1OC	38148316	IFNBRCRAAZDCRM-UHFFFAOYSA-N	550.637	3.644	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	49626499	TWRQYHXJMWFTIE-LIHBCPLWSA-N	593.883	3.937	0	40	KHAB	
COc1ccc([C@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	59834858	MRJNTSPYLJDNKW-FQEVSTJZSA-N	542.654	3.832	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)c(OC)c1	97959512	DIJNAVWHOMFPRO-JUTHHCEFSA-N	543.041	3.786	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	97980287	JEMGMIPQEPEVBB-LFIBNONCSA-N	585.704	3.583	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C(C)C)cc2)cc1	100290605	JINATXKAYNRDMI-URXFXBBRSA-N	535.670	3.939	0	40	KHAB	
CCOc1ccccc1NC(=O)Cn1c(=O)n(CCCC(=O)NCCc2ccc(Cl)cc2)c(=O)c2ccccc21	101330684	UPCXEGVRPXNXMF-UHFFFAOYSA-N	563.054	3.993	0	40	KHAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	113945114	LJUTUCOBYNBXEU-KRWDZBQOSA-N	540.469	3.646	0	40	KHAB	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	149462016	OFIBQNGDYNGUEZ-ARXPIFDKSA-N	594.734	3.991	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222508773	WUNWOFFIOFSEQV-SANMLTNESA-N	525.646	3.595	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223015979	IKLURUARRSZANI-LJQANCHMSA-N	538.508	3.857	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	223124039	IOIPOYVDBBUSTG-LJQANCHMSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223449391	RCVWFPBKELJSMN-MHZLTWQESA-N	597.709	3.919	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223482918	GRCYJVGYCXFIFF-VWLOTQADSA-N	571.671	3.634	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223645595	UDDIWVPLCUOYHH-DEOSSOPVSA-N	533.691	3.582	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224006524	IYOMZFHOZKWSGR-AMGIVPHBSA-N	577.703	3.785	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	224099650	GJGYVACHQBVSDG-RUZDIDTESA-N	511.619	3.965	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224650705	KAQZGSZUJZKMIA-OAQYLSRUSA-N	571.671	3.982	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl	224657850	XYPFFXMPIIFHJN-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224962641	SDOXPJJOISMDQP-QFIPXVFZSA-N	529.703	3.944	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225211615	BSVSIGFHVFPWQW-IBGZPJMESA-N	568.534	3.947	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225235121	VJXBGVBLIFWACJ-QHCPKHFHSA-N	524.083	3.838	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225435942	QCPVXDHPZXCJLH-NRFANRHFSA-N	538.508	3.591	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	225485498	QGFHBMAHWIWSFG-GOSISDBHSA-N	562.461	3.947	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225655587	ARJLKQJGDJKMPM-FQEVSTJZSA-N	503.665	3.527	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)Cc2ccccc2)cc1C	260733917	FPNXWAQVCXQEGQ-AREMUKBSSA-N	538.622	3.552	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O	260876822	MWOYKUKPFQVDIQ-AREMUKBSSA-N	555.672	3.765	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260915159	RWDKVBJPOTYAEI-LJQANCHMSA-N	508.084	3.858	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C\c2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)C1=O	408548376	HEUCQOAOJFFEKS-PXNMLYILSA-N	509.740	3.756	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)C2)cc1C	408555436	AUIDIOCILUHTEQ-FQEVSTJZSA-N	506.068	3.797	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	408629821	INWFWDNNTZRDLD-UHFFFAOYSA-N	555.653	3.613	0	40	KHAB	
COc1cc(OC)cc(-c2nc(S/C(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)C(=O)O)n[nH]2)c1	408631806	GNPFNZCNEVWWSZ-FMQZQXMHSA-N	613.386	3.783	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1OC	408831931	WFSOGORLYGBHEN-JPFXZVHCSA-N	625.021	3.945	0	40	KHAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(OC)c(O)c(OC)c3)c(=O)n21	408959291	ZBIQMXYSGALCMK-YOURIZNBSA-N	603.491	3.681	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4)c(=O)n32)c(OC)c1	408978184	KZTPMNHDVJUHPN-GTWFGUSFSA-N	511.603	3.891	0	40	KHAB	
COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1OC	409051285	BMLCWIBJUWSWSO-UHFFFAOYSA-N	501.432	3.770	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409097193	HUGHYWBRFLQVFH-NPHLBUJTSA-N	585.682	3.729	0	40	KHAB	
CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409142414	CYQDUSDHDVMQDM-AYWGPLOBSA-N	526.643	3.672	0	40	KHAB	
COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br	409209823	GIWHGAOMTNVOCF-OVCLIPMQSA-N	527.144	3.891	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(Cl)cc2)c1	409381620	IBPNQMVCJWFYOW-VXKWHMMOSA-N	527.913	3.832	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	931954	WZSFUNWQWGDVNG-YIXXDRMTSA-N	501.562	3.636	0	40	KHAB	
O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)Nc1ccc(Br)cc1	3274941	JMKNVWILASBPRI-UHFFFAOYSA-N	544.409	3.858	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)S(=O)(=O)c2ccc(OC)cc2)cc1	6239780	NVDINERECYVRIM-UHFFFAOYSA-N	508.552	3.665	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N(Cc3cccs3)C[C@@H]3CCCO3)cc2c1	6282715	DLMWVBYPDWQXJU-BPYKYCOYSA-N	536.658	3.534	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@H](C(=O)NCCC(C)C)c1ccc(C)cc1	6600036	BKCCUZPIAZXVSC-SANMLTNESA-N	524.641	3.946	0	40	KHAB	
CN(C)c1ccc(NC(=O)[C@H](c2csnn2)N(Cc2ccccc2F)C(=O)CN2C(=O)c3ccccc3C2=O)cc1	8695971	FCMDYJVXNHRKPI-SANMLTNESA-N	572.622	3.748	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1	12473402	AUSWBSIABGJGGS-QFIPXVFZSA-N	525.606	3.809	0	40	KHAB	
Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCc1ccccc1)c1ccc(F)cc1	12473710	NRRVNGDIXVHGPZ-HSZRJFAPSA-N	517.586	3.976	0	40	KHAB	
COc1ccc(OC)c([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1	13029855	ZRGQJVICMFNVIW-MHZLTWQESA-N	517.586	3.870	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1	19856681	UKJSNLJYJXYIKY-UHFFFAOYSA-N	516.019	3.859	0	40	KHAB	
CCc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccccc2)cc1	20123524	MFTHMZMGEASRQY-UHFFFAOYSA-N	521.639	3.517	0	40	KHAB	
O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccccc2F)N1CCCN1CCOCC1	24334518	DZKZBSVFVDDSLG-OAQYLSRUSA-N	501.352	3.962	0	40	KHAB	
CCOC(=O)c1sc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)c(C(=O)OCC)c1C	32109315	DPPLPAOAOIYPCH-UHFFFAOYSA-N	510.590	3.563	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC2)C(C)C)cc1	70680948	MFFWVKSFQVTJRR-DQEYMECFSA-N	560.736	3.630	0	40	KHAB	biogenic
COCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	100096506	JAZDJRIDIKZWHA-KRWDZBQOSA-N	528.458	3.550	0	40	KHAB	
COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(=O)NCCc2ccc(OC)c(OC)c2)c(OC)c1	101311287	QSYYUEDSVGXBFK-UHFFFAOYSA-N	606.701	3.911	0	40	KHAB	
Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@@H]1[C@]1(C3)C(=O)NC(=O)N(Cc2ccccc2Cl)C1=O	101673140	WHBBKNRUIOKGMO-WVXBCFDCSA-N	554.006	3.581	0	40	KHAB	
O=C(COC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ncc(Br)s1	102909240	XQQYZUFJZVOWFW-SFHVURJKSA-N	550.456	3.766	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)cc1	138750766	IKNQVPDIUZLAOM-KRWDZBQOSA-N	502.951	3.840	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	222597563	HHYAJLWHDTUNCK-FQEVSTJZSA-N	527.618	3.501	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222633964	IWHYVYAGYPCOKY-XMMPIXPASA-N	598.519	3.760	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)NCc2nc(-c3cccc(Br)c3)no2)s1)c1ccccc1Cl	222662415	MYLUQHSOWGTWEW-UHFFFAOYSA-N	555.823	3.735	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	222945744	VTGPIWBFEOQMNZ-SFHVURJKSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223352247	FNPVBQGJZULFPG-GVAUOCQISA-N	522.045	3.757	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223851117	IAFRLSPYJAZDQA-INIZCTEOSA-N	528.021	3.860	0	40	KHAB	
CCOc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(C)cc1	224285906	FEEJWRYCQQGQLX-UHFFFAOYSA-N	601.747	3.569	0	40	KHAB	
Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	224369225	ZPRBHGWTQXUESN-UHFFFAOYSA-N	589.711	3.699	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)Oc3ccc(Cl)cc32)cc1	224401487	QQMYJVXKBCWBHO-NDEPHWFRSA-N	634.176	3.975	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(C)cc3C)Oc3ccc(C)cc32)cc1	224517700	WGFIDZANONAQBB-SANMLTNESA-N	510.612	3.772	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224888930	BKNYXRCKGGEJAU-HSZRJFAPSA-N	524.083	3.694	0	40	KHAB	
COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)ccc1NS(C)(=O)=O	225436489	OOFJHIIDMFSNQJ-RPBOFIJWSA-N	534.667	3.884	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	226030889	BBSIHRWITDVQIQ-DEOSSOPVSA-N	529.014	3.807	0	40	KHAB	
CC(C)c1nccn1CCC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1	257308776	TYBGKECLRRUHHG-REWPJTCUSA-N	503.043	3.595	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)Oc3ccc(C)cc32)cc1	260828847	DKFBPZIPOYKLKD-HFJWLAOPSA-N	524.595	3.609	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261020964	IJXSQLQRTDPUHZ-ROUUACIJSA-N	584.533	3.564	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cc1C	408593826	OKKYWHDRUVWYLT-LJQANCHMSA-N	525.593	3.772	0	40	KHAB	
COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccc(C)cc4)cc3)CC2=O)cc1	408639484	XVUOIMUZOFSGAM-QFIPXVFZSA-N	515.518	3.780	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)no1	408675961	CGGZHUJJEBFEKE-XQOSCOKLSA-N	533.540	4.175	0	40	KHAB	
CCOC(=O)COc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2	408949882	SMIIMSRHPIERMI-JAYSWQADSA-N	645.528	3.520	0	40	KHAB	
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2cc(I)c(OCC)c(OC)c2)C1=O	409009478	AHYOUXUEHXDXKV-AHEVQNHNSA-N	505.330	3.686	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3C)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409039791	SDVPAJNHMDKOPN-LWUPDDLQSA-N	506.624	3.903	0	40	KHAB	
CCOC(=O)[C@@H](C)Oc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c1Cl	409397938	AEUHKTBXYPLIQT-ZEVOCZHWSA-N	585.791	3.914	0	40	KHAB	
CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCc3cnn(C)c3)Cc3ccccc31)N2Cc1ccccn1	643567466	GSYGBDKXSDQAOJ-RRPNLBNLSA-N	500.647	3.566	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)o1	886386	JHNLSQZNJKIOHI-RDGATRHJSA-N	524.597	3.578	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1cccc(OC)c1	2168507	MCBGOBDNVSMAAK-QFDNUGPTSA-N	542.613	3.658	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1ccco1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N	6134584	VCZIKKRQBMGTQF-IBGZPJMESA-N	504.012	3.617	0	40	KHAB	
O=C(NCc1ccccn1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccn2)c1	6348533	BTHLZSLQLMREGO-UHFFFAOYSA-N	536.013	3.791	0	40	KHAB	
CCC[C@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(F)c1	6501505	BBMPNEPZEKADCX-JOCHJYFZSA-N	526.613	3.861	0	40	KHAB	
Cc1nn(C)cc1CN1C(=O)c2cccc(N3CCN(C(=O)c4ccc(Oc5ccccc5)o4)CC3)c2C1=O	11981783	YWBRLKMBPGGLPK-UHFFFAOYSA-N	525.565	3.872	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1	20048926	RDBNXUYNRNNKSL-UHFFFAOYSA-N	509.422	3.806	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@H](c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)c1	20079575	XBOMTPOLBKMCTL-QDPGVEIFSA-N	527.673	3.839	0	40	KHAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc(Cl)cc1	20637167	AGZKYVZJUCJVEM-UXHICEINSA-N	508.928	3.887	0	40	KHAB	
CNC(=O)c1cc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc23)ccc1OC	29747982	ZWLOIGVATMYQDA-UHFFFAOYSA-N	547.637	3.738	0	40	KHAB	
COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)c(=O)[nH]c2c1	29752526	STBZSHGKKPGZKJ-UHFFFAOYSA-N	561.557	3.566	0	40	KHAB	
O=C(c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1)N1CCN(c2ccccc2O)CC1	33028042	VWJYGMYGEQBDKD-UHFFFAOYSA-N	516.417	3.918	0	40	KHAB	
CCn1c(SCC(=O)N2CCN(C)CC2)nnc1[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C	38536857	GDWWAKCDIOIZDZ-IBGZPJMESA-N	513.495	3.598	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccc(Cl)cc2)cc1	59844997	ZJZWVGOWJGUXOR-UHFFFAOYSA-N	541.029	3.980	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccccc3)cc2)n1	59924019	XCCINOSWBJHJFD-UHFFFAOYSA-N	537.623	3.947	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl	59930195	ZAGRLHGKWXFUQQ-VWLOTQADSA-N	586.110	3.701	0	40	KHAB	
COc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)cc1Cl	59957488	AKMWUJZLRHUZTO-QGZVFWFLSA-N	537.059	3.825	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2)cc1	60018655	BZUHFMHZMKGDPL-UHFFFAOYSA-N	567.649	3.510	0	40	KHAB	
COC[C@H]1CCCN1C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(OC)cc3)[C@@H](C)[C@@H]2[C@H]1O	67898877	ADQGWFQXKMYFLH-FYJOXYHKSA-N	500.680	3.890	0	40	KHAB	biogenic,in-vitro
COc1ccccc1CNC(=O)[C@@H](NC(=O)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(C)C	70686925	LWOPYPAHDRKFGE-ZCYQVOJMSA-N	560.736	3.630	0	40	KHAB	biogenic
COc1ccc(N(CCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1	97983785	JZENVZODBGAUIL-UHFFFAOYSA-N	617.655	3.951	0	40	KHAB	
COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(COc4ccc(F)c(Cl)c4)o3)c(=O)n12	102442085	VUKBPMJEXAPCRZ-HIDQVHHJSA-N	554.983	3.824	0	40	KHAB	
CCOC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n12	105543244	UPYUUIITFXYBBR-WLPNXKCPSA-N	526.614	3.828	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)S(C)(=O)=O)c1	108276741	GUWCSNLDJKNWPE-UHFFFAOYSA-N	529.640	3.712	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)sc2c1CCCC2	108849292	OYBHVVMQONKMDM-LBVFDXDZSA-N	547.674	3.811	0	40	KHAB	
COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1	222537718	MAAZLJXVQAFWMU-MUUNZHRXSA-N	589.714	3.929	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	222702718	YYYQSHLYIHXUKO-CQSZACIVSA-N	520.866	3.885	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222899186	DTAXPWOBBMBGDJ-GOSISDBHSA-N	509.619	3.843	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223071892	DYNRXGSRFLEXOX-ZWKOTPCHSA-N	520.051	3.597	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223149676	ZHMBSDBACFSKEW-MHZLTWQESA-N	551.709	3.854	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223218572	ARKSXXFPWRDIGZ-RTBURBONSA-N	538.508	3.856	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223426394	BRQXIQAAMMDKBV-OAQYLSRUSA-N	603.498	3.918	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1Br)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCC1	223770747	CKZPFEQHPHPFPG-IBGZPJMESA-N	550.519	4.000	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCC1(c2ccccc2)CCOCC1	223791077	QWRWUNGQFLABMJ-UHFFFAOYSA-N	500.661	3.667	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223808030	CLNDEURKXDGTKC-NRFANRHFSA-N	520.051	3.598	0	40	KHAB	
CSc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCC(C)CC1	223864831	FNFGIPIAMRXOGI-KRWDZBQOSA-N	510.703	3.724	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1	224027802	DNDVSBIXJWUZMT-JOCHJYFZSA-N	553.681	3.843	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	224069272	SCSBKILXXDRLLO-QFIPXVFZSA-N	525.646	3.925	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224427842	DNPXYUVDHYKYGG-NRFANRHFSA-N	514.475	3.866	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224491864	BPXQFWTZGDTBLZ-HXUWFJFHSA-N	560.500	3.720	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2ccc(F)cc2)cc1OC	225033665	FHAQWVPZKJNYAM-UHFFFAOYSA-N	531.587	3.590	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	225533379	DUOKMPBGNNCIGA-HHHXNRCGSA-N	521.683	3.764	0	40	KHAB	
COc1cccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1	225684236	FRKNINZVKAHPNI-QHCPKHFHSA-N	537.682	3.875	0	40	KHAB	
Cc1nn(C(C)C)c(C)c1CN1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1	257279890	OIOHOPXQPVEWHW-MHZLTWQESA-N	518.102	3.548	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	260768973	GBXDHOQCBUXLSC-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	261005526	SKJDGRMGRGVMQS-FGZHOGPDSA-N	547.718	3.972	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC	408636656	SCVIJFXOIOWOLF-UHFFFAOYSA-N	556.637	3.680	0	40	KHAB	
CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3OC)cc2)cc1	408706417	PCUPNZFEWZZKLR-UHFFFAOYSA-N	533.628	3.543	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409023542	GSKZMHUEAGLLHB-FFMVVVMGSA-N	580.666	3.951	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(I)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409108790	YCKOXIGGHLHMOR-ZDGAQAAHSA-N	647.535	3.734	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(Br)c1O	409170665	WXJHWNHFCAUOGG-OMCISZLKSA-N	507.318	3.567	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1	409412216	UEGZZKBNFQZLJE-UHFFFAOYSA-N	549.646	3.699	0	40	KHAB	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2OC)c(OC)c1	575426229	OZYNUZZMZSXPKW-KYJUHHDHSA-N	730.883	3.969	0	40	KHAB	
COc1cccc([C@@H]2[C@@H](C(C)C)CN(C(C)=O)C[C@H](OC)[C@@H](O)[C@@H](O)COCCCCN2C(=O)CSc2nnc(-c3cc(OC)c(O)c(OC)c3)n2C)c1	643912776	BFXRALCQRUNHRR-KZRNROTLSA-N	773.950	3.543	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C[C@H]2CCCO2)cc1	933256	MDPDEHPDNBYCLQ-HXUWFJFHSA-N	501.070	3.740	0	40	KHAB	
O=C(Nc1nc2ncn(C[C@H](COc3ccccc3)OC(=O)c3ccccc3)c2c(=O)[nH]1)c1ccccc1	1625233	LLKTWSQXNAIHSZ-JOCHJYFZSA-N	509.522	3.677	0	40	KHAB	
O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(=O)n1C2	3841383	CQUZSHQBFHBYOI-DOTOQJQBSA-N	501.967	3.701	0	40	KHAB	biogenic,in-vitro
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1O	6074819	MGSGVCBSGCXSNB-SANMLTNESA-N	531.569	3.563	0	40	KHAB	
O=C(NC1CCCC1)[C@@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)cc1	6445047	WKDUYEIGQRHYFG-RUZDIDTESA-N	517.540	3.847	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3Br)c(=O)n2[C@@H]1c1ccc(OC)cc1	8407513	KWEIIYZSZFDIDL-YOKWNPFVSA-N	573.465	3.587	0	40	KHAB	
O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(F)cc2F)c1=O)NCCc1ccccc1	8593701	CRNTYEHCGFQWBA-UHFFFAOYSA-N	534.563	3.609	0	40	KHAB	
O=C(CSCC(=O)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1)Nc1ccccc1	12376716	MIZXOOYTKBTABB-UHFFFAOYSA-N	516.670	3.558	0	40	KHAB	
O=C(CSc1nc2ccccc2s1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	12533378	DTWXCOAGBMQPRL-UHFFFAOYSA-N	518.686	3.648	0	40	KHAB	
COc1ccc(CCNC(=O)C(=Cc2ccc(OC)c(OC)c2)C(=O)NCCc2ccc(OC)cc2)cc1	12604614	IXCNXFNHSKAVED-UHFFFAOYSA-N	518.610	3.822	0	40	KHAB	
CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccco2)cc1	13031411	XXIILWGTMVDWGW-SANMLTNESA-N	502.575	3.920	0	40	KHAB	
Cc1ccc2cc(CN(CCCN3CCOCC3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1C	13151180	MAZRFTRAOANYNC-HHHXNRCGSA-N	533.677	3.694	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1	19856444	UIMFQIRIUUAVDD-UHFFFAOYSA-N	515.657	3.936	0	40	KHAB	
CC(C)c1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc(N4CCOCC4)c4ccccc4n3)CC2)cc1	22053382	QZYBTDWWMPLSAZ-NRFANRHFSA-N	509.676	3.657	0	40	KHAB	
Cc1ccc(NC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)CC2)C(C)C)cc1	26772042	ITSOWDXXSUTXJC-PKTZIBPZSA-N	514.667	3.712	0	40	KHAB	biogenic
COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1OC	33371415	NPRUKLWNPFGGLS-UHFFFAOYSA-N	512.628	3.571	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	60017925	DARCSEQSULKREP-UHFFFAOYSA-N	555.613	3.559	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N(Cc2ccccc2)C(C)C)CC1	67337904	SUYODCNWVCRDHK-UHFFFAOYSA-N	530.094	3.944	0	40	KHAB	
CSC[C@H](NC(=O)[C@H](CSC)NC(=O)COc1cc2c(c3oc(=O)cc(-c4ccccc4)c13)CCC(C)(C)O2)C(=O)O	70708455	LOHSFCIPKICUKD-SFTDATJTSA-N	614.742	3.723	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	100189761	RAAFXCAVWCISPJ-RISWYLRJSA-N	552.649	3.613	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1	100336848	SSFCJBAHSMXMMD-FIPFOOKPSA-N	531.588	3.644	0	40	KHAB	
CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(Cl)cc5)[C@H]34)[C@@H]2C1=O	100922450	FTAZALCRYXXPFA-UKWDHBBGSA-N	519.044	3.672	0	40	KHAB	
O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1	102914710	UJRKFVLGSPMUHK-UHFFFAOYSA-N	543.432	3.839	0	40	KHAB	
C[C@H]1CCc2c(sc3nc(SCC(=O)N(C)[C@H]4CCS(=O)(=O)C4)n(-c4ccc(Cl)cc4)c(=O)c23)C1	103055681	NVIOSSJMDBFJCO-YOEHRIQHSA-N	552.143	3.963	0	40	KHAB	
Cc1cccc(N2CCN(CCCNC(=O)CCc3nnc4n(CC(C)C)c(=O)c5ccccc5n34)C[C@H]2C)c1	103658189	TUXXSMGMHNRNTQ-XMMPIXPASA-N	543.716	3.658	0	40	KHAB	
COC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n12	103902227	DXYFVPSVCTYQKT-PSYGSOACSA-N	506.967	3.772	0	40	KHAB	
COc1cc(C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC	104103874	OGIRBWABCVNBEI-MMKALQOZSA-N	557.578	3.866	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105496938	RSRMJYCMWXXHIZ-RWTNITNYSA-N	587.492	3.977	0	40	KHAB	
COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)ccc1O	105851928	UBCBUPVTRIWICX-YQQAZPJKSA-N	519.398	3.709	0	40	KHAB	
COCCN(C(=O)CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	150512854	YVKAOSNGKVMBKC-UHFFFAOYSA-N	633.134	3.543	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222963320	QJLWNEKONNYTFG-HXUWFJFHSA-N	617.696	3.609	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223082513	WLSDEBLTZJVYKN-SANMLTNESA-N	542.101	3.878	0	40	KHAB	
O=C(NCc1cccnc1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223152384	QBWUVGRNEWNSAH-YTTGMZPUSA-N	646.741	3.577	0	40	KHAB	
CCOCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223156694	WSNAERULQIECAU-LJAQVGFWSA-N	583.726	3.770	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223220322	LSUXPPZWQGRZLF-ZWKOTPCHSA-N	554.507	3.556	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	223384069	IQYCQUVVXAJMIF-HHHXNRCGSA-N	553.681	3.761	0	40	KHAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCCC1=CCCCC1)c1ccccc1)S(C)(=O)=O	223467867	IDJICCJOWIKPSE-AREMUKBSSA-N	515.651	3.794	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223902396	DDQYIMYNNSMOLS-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223946539	VIACTLOGXHVPEC-OAHLLOKOSA-N	528.458	3.515	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(OC)c1	224363364	WFNIXNSUJWRKMZ-KRWDZBQOSA-N	574.527	3.966	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(F)cc3)Oc3ccc(Cl)cc32)cc1	224525104	IKNHAPFWWBHACK-QHCPKHFHSA-N	520.966	3.639	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224615478	GHSDYWSWZPCKIK-AREMUKBSSA-N	513.704	3.978	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224952389	WSZFUEHUYCINQH-HSZRJFAPSA-N	508.084	3.728	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225222220	PXGSCPZAZQPILK-DLBZAZTESA-N	542.471	3.686	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	225757055	PXYQDTBKKRCQGM-PXDATVDWSA-N	517.692	3.800	0	40	KHAB	
C[C@@H]1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O	253476374	DGBKIUJNLUYFCB-IEQFBBFJSA-N	513.587	3.781	0	40	KHAB	biogenic,in-vitro
CCn1c(=O)oc2cc(NC(=O)CN3CCC4(CC3)CCC(C)(C)N(S(=O)(=O)c3ccccc3)C4)ccc21	257265803	MAJQRBGWRHZTQP-UHFFFAOYSA-N	540.686	3.898	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(I)c1OCc1ccc(C)cc1	408591307	JNIYOHBKVOXCIY-RQZCQDPDSA-N	536.322	3.555	0	40	KHAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc(C(=O)OC)c1	408596729	XRXIVPBISGGJEK-UHFFFAOYSA-N	532.958	3.732	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	408622119	AVOGNPLJYDLAJR-UHFFFAOYSA-N	516.959	3.747	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)no1	408687125	ULPDZBQQQUTQKF-INIZCTEOSA-N	523.156	4.399	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408834502	ULPZNPFNINYBFQ-FJWZAKCXSA-N	513.015	3.945	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)cc1	408925089	JBBKQWHRJGNSDD-UHFFFAOYSA-N	517.629	3.518	0	40	KHAB	
CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCCO5)c(=O)n32)cc1	408927729	XJBCKCMFFPGBFE-YMSBRDKKSA-N	522.648	3.680	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)cc3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408933300	AKAZCAWRRZOBHV-VVOOWDFBSA-N	513.015	3.857	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3O)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408933759	ABYNNWGJMDMCPJ-VVOOWDFBSA-N	634.492	3.904	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OCC(=O)OC)c(Cl)c3)c2=O)=N1	409031754	KVNSBQWKLQBBPH-LPRAYXGFSA-N	561.443	3.657	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@H](C(=O)NC[C@H]3CCCO3)c3ccco3)n2)o1	888661	XUALZQZBBLTLBX-DVECYGJZSA-N	538.992	3.553	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccc(C)cc1	903508	WWYYXJWDIRLEMG-QFIPXVFZSA-N	506.607	3.536	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccc(C)cc1C	903525	ZZIQIBROFQQKRO-QFIPXVFZSA-N	520.634	3.845	0	40	KHAB	
CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc2)cc1	2091189	WPBKCNXHRWUXTE-PZJWPPBQSA-N	507.612	3.697	0	40	KHAB	biogenic
CCOc1ccc(S(=O)(=O)Nc2ccc(N(C)C)cc2)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1	2291713	ILGMXYKRNNPFSU-UHFFFAOYSA-N	524.647	3.887	0	40	KHAB	
Cc1ccc(N2C(=O)/C(=C/c3ccc(C(C)C)cc3)N=C2SCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	3340997	MELVKXPHWSISOA-VLDJDNEVSA-N	511.669	3.899	0	40	KHAB	
COc1cc([C@H]2C(C(N)=O)=C(C)N=C3N=C(SCc4ccccc4Cl)NN32)cc(OC)c1OC	4176655	AHTUMCIICJUBMN-IBGZPJMESA-N	501.996	3.645	0	40	KHAB	
Cc1cccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4nc5ccccc5s4)CC3)c(=O)[nH]c12	6444051	XTDHYFVTQFAXTR-NBGIEHNGSA-N	542.669	3.523	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(OC)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6601287	MVDWUHWVJOHVOJ-DEOSSOPVSA-N	551.669	3.674	0	40	KHAB	
CN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)[C@]1(c2ccccc2Cl)CCCCC1=O	12589822	YYJVBZADXVVXHN-DEOSSOPVSA-N	508.999	3.611	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)c1	12600017	UMFDPGJJGZUTAI-GBXCKJPGSA-N	503.646	3.902	0	40	KHAB	
CCOc1ccccc1CCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	13671553	PVEMBVZMWXNDTD-UHFFFAOYSA-N	528.602	3.940	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@H](c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1	20079569	XBOMTPOLBKMCTL-NEKDWFFYSA-N	527.673	3.839	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1Cl	22269724	AIOPQXQUDRAFLG-OAQYLSRUSA-N	517.003	3.673	0	40	KHAB	
O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)[C@H]1CC(=O)N(c2ccccc2)C1	38638241	CMMWNKYLAAOJPG-NVQXNPDNSA-N	530.600	3.587	0	40	KHAB	
COc1ccccc1CN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	70692321	JJKATDSZJFBADD-YXMNTCDSSA-N	541.007	3.993	0	40	KHAB	biogenic
CC(=O)N[C@H]1[C@@H](OC(=N)C(Cl)(Cl)Cl)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1OC(=O)c1ccccc1	77269523	KXEHVNPBAPICIP-AMLBEPSNSA-N	557.814	3.920	0	40	KHAB	in-vitro
Cc1cc(Br)c(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)c(Br)c1	96021857	JWNYUGPLSZNWQF-OAQYLSRUSA-N	553.207	3.697	0	40	KHAB	
COCCN(CCOC)C[C@@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21	102939945	LOKDUNPJXLPMPA-QGZVFWFLSA-N	608.258	3.959	0	40	KHAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)Nc1ccc(Cl)cn1	103089731	JLTKETQXHDXENC-UHFFFAOYSA-N	549.436	3.695	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222463105	MOWWWRKEICXCNZ-OAHLLOKOSA-N	519.973	3.597	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222558435	XUGDYEMONFNVAD-SANMLTNESA-N	525.646	3.595	0	40	KHAB	
C[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccc2c(c1)OCCO2	222698971	HRVVEYWHJPASOC-GYCJOSAFSA-N	514.987	3.945	0	40	KHAB	
NC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1	222730171	KVNYGNZKYMYFME-UHFFFAOYSA-N	507.490	3.552	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1	222830537	GRDRJAVFTDXBRW-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
COc1ccc(C(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1S(=O)(=O)N1CCCCC1	222917974	JTMDRNJBEUBLLV-UHFFFAOYSA-N	503.024	3.913	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223132971	JITRUPOLFVTJCL-WOJBJXKFSA-N	521.655	3.713	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223617326	QQVFRWDSJHSMSV-OAQYLSRUSA-N	571.671	3.900	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224339612	OIOHQXJJNIHDNU-XMMPIXPASA-N	536.094	3.981	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](CC)C(=O)NC1CCCC1)S(C)(=O)=O	224542164	RUDDZBMZOWUPPU-DEOSSOPVSA-N	545.702	3.726	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224549967	JKPSWCRJCXFNGX-QHCPKHFHSA-N	517.692	3.821	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224551717	UTWAGCHUJQYRKG-XMMPIXPASA-N	537.629	3.606	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1	224783603	BRAHFSWYPCODOS-UHFFFAOYSA-N	511.619	3.926	0	40	KHAB	
O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224976081	VLONXNFIFQGHKD-AREMUKBSSA-N	563.651	3.669	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	225220187	VFOYXFDHMFNXKH-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	225426867	OVUGLZSIUVLRSM-HXUWFJFHSA-N	527.618	3.501	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225506874	YUJUYYMFYPITIC-RUZDIDTESA-N	528.074	3.801	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225592515	WETFUBHXUFYSDQ-RUZDIDTESA-N	528.074	3.655	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)N(C)C)c1	260852136	DUHOMQGLHQFENE-HXUWFJFHSA-N	567.550	3.621	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1	408653058	HMFFBWFHMWXFNJ-QGZVFWFLSA-N	550.395	3.626	0	40	KHAB	
COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408686718	SQWZLQHWFRYKLB-YBWGJNNCSA-N	566.610	3.872	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccccc1C(=O)NCc1cccnc1	408700647	JPTDWUURRNTENN-UHFFFAOYSA-N	522.627	3.693	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408770174	UHQJLXIPRYYJDB-YLVTVWEBSA-N	573.465	3.587	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408825476	KBWUNBWVGSZFMM-MKWGYRPRSA-N	536.650	3.993	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(C)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC	408923531	FUTSCQNTBNVBDX-RISWYLRJSA-N	531.634	3.616	0	40	KHAB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(O)c(I)c3)C2=O)cc1	408966278	ZGFWKBWVBRHJPB-SXGWCWSVSA-N	510.309	3.680	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccccc2)c1	409024181	AZQSQVFQQBYMKP-UHFFFAOYSA-N	521.639	3.572	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(O)c(OC)c3)c2=O)=N1	409031772	BBDPYFVKOVDJMB-LYRGBEMXSA-N	543.041	3.955	0	40	KHAB	
O=C(C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N1CCN(c2cccc(Cl)c2)CC1	409055547	ZKLAECFBCCGZPJ-UHFFFAOYSA-N	526.884	3.852	0	40	KHAB	
CCOC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC	409097731	HCBWRHKDAAIIGZ-CAOOACKPSA-N	507.312	3.632	0	40	KHAB	
CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(=O)O)C2=O)ccc1Cl	409165042	RPJAWCNRTFWSHT-GIJQJNRQSA-N	518.931	3.655	0	40	KHAB	
COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2N2CCOCC2)C1=O	409205643	DLWNGBZMUUVGBW-FYJGNVAPSA-N	590.452	3.513	0	40	KHAB	
COc1cc(CCC(=O)N2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N(C)Cc3ccccc3)C2)on1	585282765	ALSPGMFOUUSXHS-NDEPHWFRSA-N	542.032	3.995	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)c2ccc(Cl)cc2OC[C@@H](Cc2ccccc2)NC1=O	2037879952	YPOPNDAMJJZDGB-SFLYRZDNSA-N	500.039	3.745	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(Cl)cc1	2774732	WBMRXMSSIYPFME-WQLLJXGDSA-N	517.390	3.834	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1cccc2ccccc12	3668784	VAXDGQHFMIPPMD-LWUPDDLQSA-N	500.576	3.666	0	40	KHAB	
C[C@@]12CC[C@H]3O[C@H](CNC(=O)C4CCCC4)OC[C@@]3(C)[C@H]1CC[C@@H](O)[C@H]2CC(=O)NCc1ccccc1	4236944	CVFLHRFBZLQQNT-UUPDRHODSA-N	512.691	3.934	0	40	KHAB	biogenic,in-vitro
Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)c(C)c1	6195240	NXBVIJKDNQLVHI-DEOSSOPVSA-N	501.591	3.943	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)ccc1OC	6462173	ZSKLOEOLZBCHAM-NRFANRHFSA-N	527.622	3.973	0	40	KHAB	
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(OC)c(OC)c2)N2c4ccccc4C=C[C@H]32)cc1	9089706	LNQMEVYMPUUNFU-WELLZUMNSA-N	510.546	3.985	0	40	KHAB	
CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCCCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12	11867012	SKYOLEKBFFJAAM-MNNSJKJDSA-N	512.647	3.873	0	40	KHAB	
O=C(COC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)Nc1ccc(OCc2ccccc2)cc1	12537483	OUPLTSAHHLENDS-VWLOTQADSA-N	508.596	3.991	0	40	KHAB	
O=C(NC1CCCC1)[C@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	12704191	VMDJZNVNDYWLEH-OFNKIYASSA-N	529.066	3.863	0	40	KHAB	
CCOc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13029942	XHJSKLOPMWEGIF-IDISGSTGSA-N	505.619	3.638	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	13031326	FWKQLEVJTRLGFP-SANMLTNESA-N	503.559	3.685	0	40	KHAB	
COc1cccc(CC(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccccc3OC)c2)c1	13137274	MMZDQBADMMKAIW-UHFFFAOYSA-N	511.600	3.522	0	40	KHAB	
CCCCn1c(SCn2nnc3ccccc3c2=O)nc2cc(S(=O)(=O)N(CC)CC)ccc21	13141893	QVXVDIZDFXNOSY-UHFFFAOYSA-N	500.650	3.722	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)CCc1c(C)c2ccc(OC)c(C)c2oc1=O)C(=O)N[C@@H](C(=O)O)c1ccccc1	15959735	RTHMMTAZZBIVGK-VOFHVUKISA-N	522.598	3.824	0	40	KHAB	biogenic
Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1C	22872754	IXSLCLOCHCIOJB-MUUNZHRXSA-N	541.656	3.882	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	35350952	KVPVJGHDFPBLQB-ZDQFFALBSA-N	506.624	3.984	0	40	KHAB	
CCOc1ccc(NC(=O)CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(OC)cc2)cc1	46086539	SBZHJYWFKDMGGQ-SANMLTNESA-N	503.599	3.970	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccc(OC)c(OC)c2)cc1Cl	59834016	AWMIHMKGEVLQGM-QFIPXVFZSA-N	533.046	3.614	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2)cc1Cl	59838840	MCWSCXOZPOEAJN-OAQYLSRUSA-N	584.160	3.630	0	40	KHAB	
CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	59985743	OKEPLPDFOSCBFM-SFHVURJKSA-N	534.631	3.701	0	40	KHAB	
C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C)c1ccccc1	70687203	CTLFASWHBWETEJ-UFPGJGBJSA-N	550.700	3.743	0	40	KHAB	biogenic
CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)/C=C/c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1Cl	97980027	CBEFEBMHPZEXRK-LQYUOIDQSA-N	556.062	3.515	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)cc3Br)c(=O)n2[C@H]1c1ccc(Cl)cc1	100617735	WYZVFVVVYLCBRU-LYFUXTGPSA-N	563.857	3.928	0	40	KHAB	
O=C(OC[C@@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	100858627	HYIROYSRWYWYBO-RHQYCBDASA-N	580.553	3.738	0	40	KHAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2cc(F)ccc21	100876505	HTDQDSJLXFQIJZ-LCUIJRPUSA-N	519.620	3.709	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)c1	102994875	BCADEZSZECPZEG-UHFFFAOYSA-N	547.655	3.787	0	40	KHAB	
Cc1ccc(NC(=O)COC(=O)c2ccc(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)cc2)cc1	106756902	GGOPIUBOWKRVRG-JCMHNJIXSA-N	521.595	3.839	0	40	KHAB	
Cc1nccn1-c1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	216446277	AGRCLGYNFQJXCO-UHFFFAOYSA-N	531.476	3.801	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222533487	ZKCBAJPTKCUHHQ-GBXCKJPGSA-N	561.701	3.692	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222650269	UHTUBIFTXSJBIM-DEOSSOPVSA-N	521.655	3.713	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222682600	OVXHNSNLXRTVSL-VWLOTQADSA-N	605.530	3.587	0	40	KHAB	
C[C@H](C(=O)NCc1ccncc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222876892	IORLAAUEIBZSDQ-JOCHJYFZSA-N	552.672	3.672	0	40	KHAB	
O=C(NCc1ccc2c(c1)OCO2)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223152666	VGZUNHHDWKMIMR-YTTGMZPUSA-N	689.762	3.911	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223270024	SVDLYYKFESXRHN-OAQYLSRUSA-N	543.517	3.776	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223475612	UZKTUYXTMCCPCS-HHHXNRCGSA-N	539.673	3.930	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223542811	IMQRMLYTUBIIMT-SFHVURJKSA-N	513.582	3.805	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224254816	JMFRLLYVNPHJBG-KRWDZBQOSA-N	514.475	3.949	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)[C@H]3CCCN(S(=O)(=O)CCCc4ccccc4)C3)s2)cc1	224930608	MAMWDUUVKBAALZ-FQEVSTJZSA-N	500.646	3.827	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	225013357	XSKSVQKSCMZXES-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225719238	OJKKSPOUPLPJHX-QGZVFWFLSA-N	542.471	3.544	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(-c2nc(C)cc(=O)[nH]2)c1)Cc1ccccc1	226079341	BRQRHHQNQNVPPI-UHFFFAOYSA-N	532.622	3.892	0	40	KHAB	
CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CC(=O)Nc5cccc(C(F)(F)F)c5)C(=O)[C@@H]43)[C@H]21	245229176	PQHQDFWODJHZDU-RMADRBSHSA-N	537.585	3.713	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260795166	MUFSKQWBCGGKCK-LJQANCHMSA-N	551.656	3.996	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	260938837	IKKPQZPEAWUNCH-NQIIRXRSSA-N	524.083	3.837	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	261055937	MXPFKQMGHREBAN-MOPGFXCFSA-N	596.544	3.708	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	261060408	NSEQNQKRUDEBJD-IRXDYDNUSA-N	542.471	3.686	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1	408643264	QXRALNTZPVXRHY-LPTQZCDUSA-N	509.356	3.863	0	40	KHAB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1	408694633	LBKYAJKHZGNWGX-GOSISDBHSA-N	519.670	3.897	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@@H]1c1ccccc1OC	408838521	XKQGTYJAVSMYDA-LJJBLSSYSA-N	513.015	3.859	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)N1CCOCC1	409255101	GFDAENMRAHPZMK-UHFFFAOYSA-N	605.454	3.598	0	40	KHAB	
O=C1C[C@@H](c2ccc(OCc3ccc(I)cc3)c(Br)c2)N2NC=NC2=N1	409385837	KDHBUXNOIZHREY-HNNXBMFYSA-N	525.144	3.809	0	40	KHAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccccc5)ccc41)CC[C@@H]3O)N(Cc1cccs1)C2	514287546	KFFDUQYQGKKQEW-PANNHSDGSA-N	561.704	3.595	0	40	KHAB	
CCN1CCC[C@H]1CNC(=O)c1sc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)nc1-c1ccccc1	526052634	YBWVVFSEVYBNDX-HJNYFJLDSA-N	503.672	3.810	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cccc(OCCCN(C)C)c2)Cc2ccccc21	643555299	ZCBWOCVZFPAKOI-UHFFFAOYSA-N	524.706	3.753	0	40	KHAB	
Cc1nc2ccc(C(=O)N3CCC4(CCCCNC(=O)c5ccccc5OC[C@@H](C)NC4=O)CC3)cc2nc1C	643560983	SWFSMWLHRNIUIN-HXUWFJFHSA-N	543.668	3.966	0	40	KHAB	
O=C(CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)Nc1ccnn1C1CCCC1	2037879258	JPOMBCBMMGHUHT-MKYKQAKUSA-N	602.780	3.618	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2162602	DJEICCSJYYTCQF-IBYCJETLSA-N	510.571	3.664	0	40	KHAB	
O=C(c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	4766521	WYKGUJLBEIJJAZ-UHFFFAOYSA-N	522.527	3.914	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6134201	ALSZCWONJPVTNA-RUZDIDTESA-N	520.565	3.710	0	40	KHAB	
CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2-c2ccccc2)s1	9404190	PZHGJQBDTSOEIM-UHFFFAOYSA-N	511.658	3.892	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1	9968683	UJWXRBQSTGBKOS-UHFFFAOYSA-N	520.611	3.717	0	40	KHAB	
C[C@@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)NC(=O)NC1CCCCC1	12550264	DEFPXQHHJATRDA-QGZVFWFLSA-N	508.648	3.899	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1	12703753	BJSRINRUMPXUKW-XMMPIXPASA-N	504.547	3.676	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1	12711161	GWDVZWKOTPDLPS-QHCPKHFHSA-N	521.643	3.897	0	40	KHAB	
Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(C)(=O)=O	13681378	DBVPJISHEAKFOJ-IBGZPJMESA-N	508.040	3.742	0	40	KHAB	
CCCC[C@H](CC)Cn1c(SCCn2nnc(-c3ccc(Cl)cc3)n2)nc2c1c(=O)n(C)c(=O)n2C	15081707	NGSUPMAKHMBBMQ-INIZCTEOSA-N	531.086	3.749	0	40	KHAB	
CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1	23077831	DPPVPBXSPSPWQJ-UHFFFAOYSA-N	503.989	3.826	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)cc1	70686786	UMCLUZSHVHVGKF-NSOVKSMOSA-N	592.737	3.677	0	40	KHAB	biogenic
Cn1c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c3c(cccc31)C(=O)c1ccccc1-2	85409606	WEQUFBCIXODZBG-UHFFFAOYSA-N	508.578	3.875	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3F)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)o1	100290796	ZBCDHEGHZSXJPQ-NVQXNPDNSA-N	550.566	3.585	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1cccc2ccccc12	101357480	PGEPYTQGHDCUGF-RISWYLRJSA-N	514.603	3.969	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1	113637754	MSNDGWWBMQQDCN-UHFFFAOYSA-N	528.458	3.550	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	163674616	XYIMZBBQZPRFCY-DKOMQPSQSA-N	631.501	3.512	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(Br)cc4)CC3)cc2)n1	215962387	QJOALUIKYDVCRH-UHFFFAOYSA-N	608.540	3.529	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222698872	HCJQANLMXDXICV-INIZCTEOSA-N	500.448	3.540	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCc2ccncc2)cc1	222794577	GQVAORUECPKPIS-FQEVSTJZSA-N	543.089	3.700	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222990822	MYANCLIAVWCJNL-LJQANCHMSA-N	509.619	3.845	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	223207024	WOPGJWCECROPPA-AREMUKBSSA-N	541.645	3.891	0	40	KHAB	
COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)cc1	223209211	LPHPLHAERLXOJM-JWQCQUIFSA-N	506.628	3.823	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223342432	MWAUTRWRCMQASA-BKMJKUGQSA-N	547.677	3.694	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223399273	GXNRROHVSBLBIX-JGCGQSQUSA-N	639.218	3.932	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223406083	CDQPPKAHEUCRIH-QGZVFWFLSA-N	572.511	3.864	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224397689	VVZVXPWYMCROPY-DEOSSOPVSA-N	503.640	3.621	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)Oc3ccc(C)cc32)cc1	224401268	UYJAZRPBTHWMLP-LJAQVGFWSA-N	613.758	3.630	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224616434	LVWAEZXSJZDGII-HSZRJFAPSA-N	509.619	3.619	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	224717655	RICABVLFYZZBCY-INIZCTEOSA-N	574.925	3.819	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224762105	CZVIMRTYACWNSK-HSZRJFAPSA-N	549.665	3.680	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224827451	STLJUJJAHNXKFI-FQEVSTJZSA-N	503.640	3.766	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225709135	WJPCTUJLVASTBL-FQEVSTJZSA-N	610.571	3.956	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	226030897	BBSIHRWITDVQIQ-XMMPIXPASA-N	529.014	3.807	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)Cc1ccccc1	226067164	UWMGRPMVPZCQCG-UHFFFAOYSA-N	566.101	3.737	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	226075586	WWKXUOLKDBUYKE-UHFFFAOYSA-N	534.487	3.592	0	40	KHAB	
CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)cc1	226403992	JUSRNNUNIFANQZ-AVEAAEHCSA-N	512.562	3.601	0	40	KHAB	
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@H](C)[C@H]1O	255897352	JLPDBLFIVFSOCC-RDMBOWIFSA-N	576.727	3.681	0	40	KHAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCC3(c4ccccc4)CCOCC3)Oc3ccccc32)cc1	260812974	NQHQPDWZTKGESV-AREMUKBSSA-N	506.624	3.816	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1Cl)[C@H](CC)C(=O)NC)S(C)(=O)=O	260855918	GCVYIJIUMZFDDZ-OAQYLSRUSA-N	524.083	3.838	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	260855928	GJIUWYZPDIWWAF-HXUWFJFHSA-N	557.644	3.592	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	260906872	FJCZVSJAKQRDIV-IRXDYDNUSA-N	531.572	3.943	0	40	KHAB	
COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2OC)cc1OC	408637310	ZWYNZHSJFDGSRY-UHFFFAOYSA-N	533.046	3.916	0	40	KHAB	
CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(C(=O)OCC(C)C)cc4)c3)C(=O)[C@H]21	408678533	BQMWWGHIEJWHIJ-MGRDPADOSA-N	530.577	3.997	0	40	KHAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408684992	KTWZFRGZIVWRKI-DWBCCHGXSA-N	551.437	3.912	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2	408705682	LGXKWAZAHBWRKC-UHFFFAOYSA-N	505.445	3.928	0	40	KHAB	
O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408714287	NBDOEKHEXWNBFH-UHFFFAOYSA-N	554.496	3.608	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409045351	PIILXHSZIKVZFV-KWXRMHBDSA-N	717.591	3.835	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409094556	DRNBVASVKMPJEJ-WLGHQHAYSA-N	526.058	3.774	0	40	KHAB	
CS(=O)(=O)CC[C@H](C(=O)O[C@H](C(=O)c1ccc(Cl)cc1)c1ccccc1)N1C(=O)c2ccccc2C1=O	409182381	KMRVJFFDRWVBGH-VWNXMTODSA-N	539.993	3.907	0	40	KHAB	
O=C(c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CCOCCN(C(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CCOCC1	616581142	ZWCUOJBCKFESSG-UHFFFAOYSA-N	700.748	3.910	0	40	KHAB	
O=C(NCCCCCO)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2	643580130	KZAOFKQXPQXGKE-UHFFFAOYSA-N	503.643	3.976	0	40	KHAB	
Cc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCN(C(=O)CN1CCN(C(C)C)CC1)CCO2	643581778	ZIJWXOUBZSBNAF-UHFFFAOYSA-N	559.711	3.526	0	40	KHAB	
Cn1c(=O)c2c(nc(SCc3cccc(Cl)c3)n2Cc2cc3c(cc2Cl)OCO3)n(C)c1=O	1409269	BSIZUBNWUWDJAU-UHFFFAOYSA-N	505.383	3.810	0	40	KHAB	
O=C(NC1CCCC1)[C@H](c1ccncc1)N(Cc1ccccc1F)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6445521	YAVJDQIRQZJXMX-SANMLTNESA-N	531.567	3.842	0	40	KHAB	
CC[C@@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NC[C@H]2CCCO2)CC1	9473428	IXLUCFGSOQCHJF-WCHWRFHJSA-N	514.692	3.505	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N2CCCc3ccccc32)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	10449584	DPQUAQRGBGNNFW-UHFFFAOYSA-N	526.611	3.896	0	40	KHAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	12563448	MKQRFWLQKPNRNX-DTQAZKPQSA-N	531.678	3.655	0	40	KHAB	
Cc1ccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1	12710445	ZVFPPWHTFYOSNN-KSLSGZMSSA-N	501.624	3.692	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cc2c(cc1C(C)=O)OCO2	17376769	FGBBKPPQTRRUTG-MHZLTWQESA-N	542.596	3.837	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccc(OC)cc1)Cc1ccco1	19972859	QKYLFDPXYKVGHR-SANMLTNESA-N	514.586	3.863	0	40	KHAB	
O=C(O)Cc1ccc(NC(=O)c2cc(I)ccc2I)cc1	20139310	XREJLFYUHLQOEL-UHFFFAOYSA-N	507.065	3.775	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	27548332	VDBMDWCAYNRYRD-GJFKPFFXSA-N	506.624	3.903	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1Cl)[C@@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	35379650	OYJAVPQCOQZFSL-OODISRMCSA-N	508.965	3.880	0	40	KHAB	
O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	97961214	FFPWLYGYRJUROC-UHFFFAOYSA-N	574.637	3.810	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(F)cc1)N(CCCN1CCOCC1)C(=O)c1ccc(CN2CCCCC2)o1	100290775	DNSQOIJDBMSELL-WNJJXGMVSA-N	570.706	3.606	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1	101390903	VKCGAKGSUZPTSS-ZRIOWSNCSA-N	554.006	3.947	0	40	KHAB	
O=C1[C@@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1CCc1ccccc1	103517958	ZVRKSGWNODBANZ-SXFUUEIQSA-N	536.415	3.690	0	40	KHAB	
Cc1ccc(-c2c/c(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)[nH]n2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	107284632	ZOOBHCDDNFZYBU-QUPMIFSKSA-N	553.535	3.988	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1	109406586	SSWLAUYNNXIPDL-FSFYKJEYSA-N	594.686	3.536	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	163642609	FHJWLQKQTCJLEB-VVNKCDPRSA-N	645.528	3.902	0	40	KHAB	
CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O	205780421	GXCHUTRYLVXZHG-WOJGMQOQSA-N	504.948	3.966	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1	222593680	KXTDTDPWASTROB-GOSISDBHSA-N	548.036	3.846	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	222907635	FAAPIGXMZMRQMG-GOSISDBHSA-N	502.036	3.813	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223254042	KJZPUMKDXBUFDZ-FQEVSTJZSA-N	514.475	3.930	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223602065	SITHPZMZIATYRY-RUZDIDTESA-N	517.692	3.965	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223847894	VINBZRHFSYISFD-QGZVFWFLSA-N	514.475	3.930	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	224099112	PKHWYOQPVKFTTG-KRWDZBQOSA-N	554.507	3.556	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cc1	224376055	HDHDGXMNSSEGGV-UHFFFAOYSA-N	587.720	3.504	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224940538	XBIPVHVJZRPQPX-QFIPXVFZSA-N	529.703	3.944	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224969420	BSWIELWHMASFOV-XMMPIXPASA-N	531.719	3.864	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	225484699	MAGMVGZJZPSXBZ-SFHVURJKSA-N	620.497	3.718	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225552280	IPHNWNMDZHQDIH-IBGZPJMESA-N	524.083	3.837	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225609367	FYWFWIXAUXUZNO-UTKZUKDTSA-N	520.051	3.597	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	225649889	RLXNPGZKIYDMRM-NFBKMPQASA-N	505.656	3.931	0	40	KHAB	
CCOC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1	226083172	LLDDXKVDBUWOFX-QGZVFWFLSA-N	509.422	3.594	0	40	KHAB	
COc1cccc(CN2CC(=O)N3CC[C@@H](CC(=O)NCCN4CCCC4)[C@@H](/C=C\COc4ccccc4C2)C3)c1	253403364	PSXPQYAZYBKPFO-HMFNMPRKSA-N	560.739	3.713	0	40	KHAB	
COC(=O)[C@@H]1O[C@H](OCC(=O)[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@@]23C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257348886	JRECWWJZUGBDHM-ZKGQNALLSA-N	692.799	3.856	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1	260740150	LPUYSZLJIRQWFP-FUFSCUOVSA-N	577.703	3.639	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3nnc(SC(C)C)s3)Oc3ccccc32)cc1	260760920	CHHPHUKTNFLAQJ-GOSISDBHSA-N	506.631	3.642	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260969101	IUVBUMZFBVWBGF-GOSISDBHSA-N	596.544	3.708	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(I)cc3)c(OC)c2)C1=O	408549662	WLIRFDXQGINKPF-LZYBPNLTSA-N	556.740	3.598	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1	408613254	VZVJAIOVEUIYLZ-UHFFFAOYSA-N	510.568	3.711	0	40	KHAB	
COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)cc1	408653101	HXWLGGZMEAHGLQ-AWEZNQCLSA-N	523.767	3.732	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408811534	VWLBNQZCUOQZFS-DNQIBQKISA-N	633.492	3.650	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	408852515	GVESVZMGNCNBRJ-LWUPDDLQSA-N	520.607	3.511	0	40	KHAB	
Cc1ccc(-n2cccc2/C=C2\NC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1Cl	409015999	TXXZOPCTKFCAOC-JLPGSUDCSA-N	519.989	3.807	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409083227	VBIJKWAVHDDNJZ-PMPAQKPWSA-N	633.517	3.691	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC)c(=O)n2[C@H]1c1ccccc1OC	409096448	KDMLVHBRUQRBEX-NLZIUFDSSA-N	570.509	3.883	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409099690	SUUKHROEPAEFST-OXIKZWMZSA-N	527.646	3.971	0	40	KHAB	
COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)c1O[C@@H](C)C(=O)O	409253558	ZPRMSFYXGZVZBF-NJPLLEPOSA-N	535.372	3.985	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3Br)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	409332442	FGYXVOYCLSDLTI-YMSBRDKKSA-N	587.492	3.977	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)Nc1cccc(Br)c1)c1ccccc1	409376393	AMXDKVHDBSESEG-PMACEKPBSA-N	512.312	3.923	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409382066	XQFOAXDJUWBMKP-FCHUYYIVSA-N	572.364	3.941	0	40	KHAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)ccc3Cl)C2)cc1OCCCn1cccn1	585280899	BUJIXEGYWTZOBI-SVBPBHIXSA-N	516.038	3.699	0	40	KHAB	
Cc1cc(C)n(CCC(=O)N2CCOc3ccc(-c4cccnc4)cc3Cc3cccc(c3)C(=O)N(C)CC2)c(=O)n1	643567671	OTASEOOXNYIZQQ-UHFFFAOYSA-N	565.674	3.896	0	40	KHAB	
CC(C)[C@H]1Cc2c(sc3c2c(=O)n(Cc2ccccc2)c2nnc(S[C@@H](C)C(=O)N4CCOCC4)n32)CO1	1248832	MQCRPFBBKCVLQF-FXAWDEMLSA-N	553.710	3.591	0	40	KHAB	
CC(C)C[C@H](CO)NC(=O)C[C@@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4236993	QPFQHDBSKOXUJD-QJOFGOATSA-N	537.767	3.847	0	40	KHAB	biogenic,in-vitro
CC(C)[C@@H](NC(=O)[C@H](CCCCN)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)O	5706726	QOERQYGLLGWDIN-XZOQPEGZSA-N	513.591	3.685	0	40	KHAB	
O=C(NC1CCCC1)[C@@H](c1ccncc1)N(Cc1ccccc1F)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6445527	YAVJDQIRQZJXMX-AREMUKBSSA-N	531.567	3.842	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1	6601664	CTKAPEOMJVGTCI-JOCHJYFZSA-N	527.622	3.912	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(C[C@H]1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1	8676916	KELGVILHUPBCEF-BWKNWUBXSA-N	514.623	3.764	0	40	KHAB	
CN(C)c1ccc(NC(=O)C(C)(C)N(Cc2cccnc2)C(=O)CN2C[C@@H](c3ccccc3)NC2=S)cc1	8695875	MQXXQAUGWUZMIA-VWLOTQADSA-N	530.698	3.825	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	8920640	CBTNIRNWXOVPCF-AQIZGWBQSA-N	517.607	3.687	0	40	KHAB	
COc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccc(F)cc2)cc1	9380912	RATMDBJUCCZKGG-HSZRJFAPSA-N	503.577	3.746	0	40	KHAB	
CN(C)S(=O)(=O)N(Cc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1)c1ccccc1F	9694838	KFXHWZIQNWRBMV-UHFFFAOYSA-N	514.598	3.740	0	40	KHAB	
Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(O)cc2)c1	12473853	WRDHJITUCREBQY-JOCHJYFZSA-N	509.632	3.697	0	40	KHAB	
Cc1ccccc1N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCCC1	12710366	QDQJZDLEFOSBLU-KSLSGZMSSA-N	501.624	3.692	0	40	KHAB	
O=C(O)CCCCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1	13424567	KFOFWRFWGVVFBS-PDGQHHTCSA-N	503.349	3.710	0	40	KHAB	
CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4cc(Br)ccc4N4CCN(C)C[C@@H]43)C2=O)cc1	25184999	ZXKWAJAZDIDWSO-RCZVLFRGSA-N	511.420	3.711	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(=O)(=O)Cc4ccccc4)c4ccccc4O3)cc2)n1	59852883	JCMJGTBTVMSQOT-SANMLTNESA-N	593.687	3.630	0	40	KHAB	
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O[C@H]1[C@@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@@H]21	85867444	KGEPVCXTBBKCDN-OWMGIAHBSA-N	654.757	3.995	0	40	KHAB	
COc1cc([C@@H](CC(=O)N2CCN(C)CC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc(OC)c1O	97972071	KOQDBNLJBZSLLJ-HXUWFJFHSA-N	560.603	3.890	0	40	KHAB	biogenic
Cc1cccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nnc2SCC(=O)N2CCc3ccccc32)c1	97985066	DEZCUFQCHMUHPZ-UHFFFAOYSA-N	616.769	3.972	0	40	KHAB	
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)cc2)s1	97993276	ACGVSSMQBAHZJQ-UHFFFAOYSA-N	583.717	3.901	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](c2ccc(C)o2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1	100324791	BHMAWUXCUFKXIA-QFIPXVFZSA-N	537.573	3.578	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cccc(C)c2[nH]c1=O	100377263	HSIXMXJLPMAJFU-HSZRJFAPSA-N	548.644	3.599	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1	100618638	MYZQLTVIUIPLSE-VLOXRPPESA-N	543.439	3.578	0	40	KHAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1	102099181	MTVQFUFUOIHVFF-VSGBNLITSA-N	556.663	3.904	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(Br)o3)c2=O)=N1	103827567	MILMEVDYEMREHK-DUBROFONSA-N	561.454	3.951	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C	140116935	ONSBSABXTGTGRM-UHFFFAOYSA-N	535.688	3.605	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	222528388	QZDAAOVWFVYFHV-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	222543355	OAZGEKXPICVPPZ-SFHVURJKSA-N	518.010	3.838	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222598230	WQBYLVOCUHGPIU-ZJSXRUAMSA-N	545.702	3.726	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222692455	GZZWKTQOGCGLPO-VWLOTQADSA-N	568.095	3.897	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222793782	HXAYUGYWUAGBKS-HXUWFJFHSA-N	540.469	3.860	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223248657	HGGOUYAORKCXRI-AREMUKBSSA-N	537.682	3.546	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223349184	YGOKMCFSYAHSFE-SANMLTNESA-N	575.106	3.868	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223375538	ZXRQMHCOFOYJBP-QFIPXVFZSA-N	524.083	3.837	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223951953	CFVHCTJGFJIFIM-SFHVURJKSA-N	543.517	3.776	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224109316	QDRARVITVFUNHH-FQEVSTJZSA-N	500.448	3.703	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224232959	WISAKVJXPTVDEN-DEOSSOPVSA-N	532.682	3.613	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3cccc(CN4CCCC4)c3)Oc3cc(C)ccc32)cc1	224626160	UIJZQMAKQFVFRY-NDEPHWFRSA-N	535.666	3.872	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225200329	NZOCUYXFZYFKAA-LJQANCHMSA-N	560.072	3.716	0	40	KHAB	
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1NS(C)(=O)=O	225471941	HLQXCEOQIVPBSM-RPWUZVMVSA-N	520.640	3.825	0	40	KHAB	
Cc1cccc(N(CCCC(=O)NCc2nc(-c3cccc(Br)c3)no2)S(C)(=O)=O)c1C	225794031	SYXOXBCHCUBHGH-UHFFFAOYSA-N	521.437	3.979	0	40	KHAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1	226023539	LWWMVFUHHRJODE-UHFFFAOYSA-N	588.510	3.727	0	40	KHAB	
CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)cc1	226404318	URWDOMIRPKGNRM-SAKIOFTNSA-N	512.562	3.601	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260802555	PJPRCWINBGXEKZ-LJQANCHMSA-N	551.656	3.996	0	40	KHAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(Cl)c1	408635871	IRVYTBKHXZRJKW-UHFFFAOYSA-N	501.310	3.954	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccccc1OCC	408738424	KQICDPNJEYURCY-WLJFKGHSSA-N	500.979	3.990	0	40	KHAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1I	409038117	DONIZHPSKRIHNT-PZHBDVNGSA-N	574.440	3.802	0	40	KHAB	
COc1cccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c1OCC(=O)Nc1ccc(F)cc1	409107199	VRNIVTGESIAXGU-YBFXNURJSA-N	502.520	3.840	0	40	KHAB	
CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409161656	OKSPKHOMKHDEKS-FEYWKWKCSA-N	552.052	3.586	0	40	KHAB	
CCOc1cc(C(=S)N2CCOCC2)cc(I)c1OCC(=O)Nc1ccc(F)cc1	409265173	SRZJVRROCCFRIX-UHFFFAOYSA-N	544.386	3.854	0	40	KHAB	
NC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O	524730503	LEHPSKWYZSBRNB-ZSOKXDGFSA-N	623.706	3.690	0	40	KHAB	biogenic
NCCCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)N(CCc1ccccc1)CC(=O)O	585267827	RTCZIKROPHBOHR-UHFFFAOYSA-N	529.685	3.987	0	40	KHAB	
CC(=O)N1CCN(Cc2cccc(OCCCN3CCCCCC3=O)c2)C[C@@](O)(COc2ccc(C)cc2)C1	585271637	IZUOFQDRAWYOKN-HKBQPEDESA-N	537.701	3.641	0	40	KHAB	
CCc1nccn1CCCOc1cc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)ccc1OC	585273791	UPFIQDJNPVRYEI-NDEPHWFRSA-N	513.610	3.705	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCc3cnn(C)c3C)CCO2)C1=O	643557037	SKYFDDFSTKAEAK-LJAQVGFWSA-N	510.679	3.693	0	40	KHAB	
C[C@@H]1NC(=O)C2(CCCCc3ccccc3OCCNC1=O)CCN([C@@H](C)Nc1ccc(C=O)cc1)CC2	643561228	CNRLRUZDFWKGGA-GOTSBHOMSA-N	520.674	3.766	0	40	KHAB	
COCCN1CCCCCN(C(=O)CC2CCN(S(C)(=O)=O)CC2)[C@@H](CC(C)C)COc2ccccc2C1=O	643584934	XCTNPGSJTFDAAP-VWLOTQADSA-N	565.777	3.643	0	40	KHAB	
O=C(CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccccc1C(F)(F)F	2037879789	QBMBNURYTYSQRX-MHZLTWQESA-N	544.574	3.611	0	40	KHAB	
CC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1	922802	NYTKGKWKWUYBDR-QFIPXVFZSA-N	505.706	3.768	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(S(=O)(=O)N2CCCCCC2)cc1	1225122	CMMOZMYMEATLGI-UHFFFAOYSA-N	543.671	3.989	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)cc2)n1	2709517	CNOVKKRMWUDLPK-UHFFFAOYSA-N	551.650	3.659	0	40	KHAB	
CCOC(=O)c1ccc(N)[n+]([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1	4896412	UBFZRZOQVPUXPK-XQVPNCLKSA-O	611.627	3.939	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074567	WTNXJFSZVHZXIL-RUZDIDTESA-N	516.577	3.870	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1	6601401	CTKAPEOMJVGTCI-QFIPXVFZSA-N	527.622	3.912	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1	6601584	LZDGIJOZPZQWHX-JOCHJYFZSA-N	513.664	3.798	0	40	KHAB	
COc1ccc([C@H](NC(=O)c2ccco2)C(=O)N(CC(=O)NC2CCCCC2)C2CCCC2)cc1OC	12637130	ITEDDWNTKMLUKZ-SANMLTNESA-N	511.619	3.988	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc(Cl)cc2)[C@@H](C(=O)NC2CCCC2)c2ccc(O)cc2)c1N	12703034	PNLUXQFMUUHGPS-HXUWFJFHSA-N	514.007	3.630	0	40	KHAB	
O=C(COC(=O)CNC(=O)CC12CC3CC(CC(C3)C1)C2)/N=c1\sccn1Cc1ccccc1Cl	13095521	AUWCNOZSTVWFPE-GNVQSUKOSA-N	516.063	3.945	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O	13591129	LWKNIXVXJVKAJC-BVSLBCMMSA-N	515.651	3.562	0	40	KHAB	
C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1)c1ccccc1	16044562	QAJHXNGUCGCHOU-XUZZJYLKSA-N	513.594	3.751	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C(C)=O)cc2)cc1OC	17376712	WYHFMKDJVTVEAV-LXFBAYGMSA-N	579.675	3.767	0	40	KHAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccc(OC)cc1	22860796	MEIUOIVLDZPICB-SVBPBHIXSA-N	526.637	3.809	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22871715	XIZVPYSVPAVRMB-LJAQVGFWSA-N	549.635	3.507	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)c1	25392162	UCWZFMGYNPMOKQ-UHFFFAOYSA-N	524.639	3.851	0	40	KHAB	
Cc1cccc(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)Cc4ccccc4)c4ccccc4O3)CC2)c1C	26113379	SORBSIWMURLSPK-MHZLTWQESA-N	505.640	3.750	0	40	KHAB	
CCc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1)S(C)(=O)=O	59884318	ISYOVJQIGUNFGQ-UHFFFAOYSA-N	531.656	3.772	0	40	KHAB	
CCOC(=O)C1=C(CN(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@@H]1c1ccc(OC)cc1	98008913	KRRSZICSCRKSCH-HHHXNRCGSA-N	597.621	3.625	0	40	KHAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)/C(=C/c1cn(-c2ccccc2)nc1-c1cccs1)NC(=O)c1ccccc1	100737450	QQRXRTMTEJSDPN-RGNNIMSVSA-N	532.647	3.675	0	40	KHAB	
O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Br)cc1	101064800	FITCIPJZJXFNSV-MBZBAWEWSA-N	534.406	3.839	0	40	KHAB	
NC(=O)N[C@H](CC(=O)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)c1cccc(Br)c1	103042717	LASYUDCLBJTXKT-HJSBDDGSSA-N	535.395	3.540	0	40	KHAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccc(OC)c(OC)c3)C2=O)cc1	103139896	NMFALSPQXFOWKS-LYZGTLIUSA-N	548.621	3.919	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCC3CCOCC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108448554	MXXQGETYWFFSPI-DEOSSOPVSA-N	567.683	3.598	0	40	KHAB	biogenic
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222372221	ZWICJFJONIDOIC-QFIPXVFZSA-N	553.681	3.679	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	222450544	LSFHFMCZVNCPOP-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2O1	222889509	OZTHPJXRYWXLAT-NDEPHWFRSA-N	547.677	3.904	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	222932154	JTIJNSADPVUIEV-VWLOTQADSA-N	553.681	3.761	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223088093	GRPBYPADYRTCTL-RUZDIDTESA-N	551.665	3.515	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223300565	YWPQZISDOKMTTO-NEKDWFFYSA-N	568.715	3.993	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC	223457816	AHTDZDGAMYQSJC-UHFFFAOYSA-N	579.741	3.624	0	40	KHAB	
COc1ccc(N(CC(=O)NCCOc2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1OC	223497289	IOQDSPKHLWPMRQ-UHFFFAOYSA-N	504.992	3.748	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223509738	BGELNRBYVXJZDD-NRFANRHFSA-N	533.691	3.584	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223714876	NQDNXGMFHDHLCF-XMMPIXPASA-N	559.729	3.769	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224588137	YMKFHAMZRJOBFM-MUUNZHRXSA-N	567.708	3.636	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(N4CCOCC4)cc3)Oc3ccc(Cl)cc32)cc1	225006529	XWYIVRVZBNTMTG-VWLOTQADSA-N	544.029	3.780	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	225068094	SLQOGUXAPVQYLE-QHCPKHFHSA-N	501.693	3.836	0	40	KHAB	
COc1cccc(CN(C(=O)COc2ccc(I)cc2)[C@H](C)C(=O)NC(C)C)c1	225663663	MYHJRZOOZWIJCZ-MRXNPFEDSA-N	510.372	3.621	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)c2ccccc2)cc1OC	260747948	PEFOAYXRDHKQFL-JOCHJYFZSA-N	553.681	3.841	0	40	KHAB	
CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)CC2=O)cc1	408653362	PPRNGHSAMPLSKN-NRFANRHFSA-N	537.590	3.940	0	40	KHAB	
CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O	408667194	QLRBJGMIVQTPLQ-BITLHWQFSA-N	502.567	3.888	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409158120	XJTUFUMEFPVQFQ-GKKFRVOYSA-N	610.132	3.852	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC	409264008	KASDREBKVMJXLN-CIAFOILYSA-N	636.464	3.863	0	40	KHAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccccc5)ccc41)CC[C@@H]3O)N(Cc1ccc(F)c(F)c1)C2	514287548	KIXJXIBLMBLCEM-KXVOBZHYSA-N	591.655	3.812	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)Cn2nc(C(F)(F)F)cc2C2CC2)Cc2ccccc21	643554565	LPUPENOXYVBINO-UHFFFAOYSA-N	535.611	3.902	0	40	KHAB	
CN(C[C@H]1OCCc2ccccc21)C(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1	643558375	JXEMSZARIBHBLP-MUUNZHRXSA-N	519.686	3.763	0	40	KHAB	
COc1ccc(Cl)cc1NC(=O)CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3	2037879224	GNPMNSYVGSPZJM-DKRHUIDYSA-N	609.167	3.968	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@H]1c1ccccc1OC	3768387	LOGJZBBZNSCMLS-SJJVXOANSA-N	558.612	3.854	0	40	KHAB	
COc1ccc(CN(C[C@@H]2CCCO2)[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)C)cc1	6014952	VOKAIDANFNXIJP-HFZDXXHNSA-N	546.628	3.778	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)o1	6281245	LCWMZVCLRUFNTE-RBJSKKJNSA-N	569.597	3.999	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)cc1	7060608	AWJZJSDOEURKEM-PWUYWRBVSA-N	620.732	3.535	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1	12702225	AYAHKVONQOSTMS-JOCHJYFZSA-N	507.616	3.588	0	40	KHAB	
O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C[C@H]2CCCO2)cc1)N1CCCCCC1	12716708	RLPLBIVOWDDBBQ-JOCHJYFZSA-N	510.653	3.760	0	40	KHAB	
Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)C(=O)NCc2ccccc2)cc1	32617775	HIUCKGPDAVDBIW-UQQQWYQISA-N	515.591	3.990	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(I)cc2)cc1OC	59833892	NIJIRFVTUOPZLG-FQEVSTJZSA-N	566.417	3.837	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)Cc2ccccc2)cc1	59838107	NKKZMLLLAFWOQV-UHFFFAOYSA-N	585.748	3.767	0	40	KHAB	
CSCC[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O	97980341	QBRRJEKIGLTWFB-HZQOKBKYSA-N	587.667	3.958	0	40	KHAB	
CC(=O)c1ccc(NC(=S)NCCCN2CCN(CCCNC(=S)Nc3ccc(C(C)=O)cc3)CC2)cc1	97981323	NVIKHZKWKXNIKK-UHFFFAOYSA-N	554.786	3.763	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1OC	100309280	SDNKUXKHQCLMRE-DEOSSOPVSA-N	563.611	3.685	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1cccs1	150622330	ZODNFQXRQNNTTK-BAPRJRNISA-N	678.311	3.775	0	40	KHAB	
CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O	205765493	YLZLWBMMTRBGGK-VZUCSPMQSA-N	573.146	3.589	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222967666	PVLNQRJDWGJYJN-KRWDZBQOSA-N	543.517	3.938	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223077744	OEJXKLFLRNGALP-MUUNZHRXSA-N	600.137	3.516	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)cc1	223508108	VBYMEADKBMYOBO-JGCGQSQUSA-N	633.723	3.774	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	224023317	SNVXSMXINJVUTH-VWLOTQADSA-N	517.692	3.965	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224619035	VXNYTVWWKNUEIT-VWLOTQADSA-N	513.704	3.978	0	40	KHAB	
Cc1ccc(OCCNC(=O)CCCN(c2ccc(Br)cc2F)S(C)(=O)=O)cc1C	224894395	UUILHCLUDMXKEQ-UHFFFAOYSA-N	501.418	3.946	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224951574	OOHHAUHWHAKVSA-MHZLTWQESA-N	572.678	3.742	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225116901	AGOFNAVVHXLNIF-XMMPIXPASA-N	543.686	3.746	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225124711	CUZCSDHTRGSPHO-XMMPIXPASA-N	525.671	3.786	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	225620363	IDNYJLLJQZVQGH-INIZCTEOSA-N	560.500	3.719	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3C(C)C)Oc3ccccc32)cc1	260937140	PEJJVPBLZIHRBQ-AREMUKBSSA-N	510.612	3.970	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1OC	260954200	URRFASNOBIPZIP-HHHXNRCGSA-N	581.735	3.882	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	261018033	VUUIOTJSDXNJIO-RLWLMLJZSA-N	547.718	3.972	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	261071431	PTZRPLVTAONFAI-IRXDYDNUSA-N	528.046	3.586	0	40	KHAB	
COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)CC2=O)c1	408643368	FVNFOHFQCNDNOI-FQEVSTJZSA-N	553.589	3.559	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1	408771705	BFFFIWKWNLPBOH-JCAJYURWSA-N	531.055	3.888	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408821810	KIHATNFXSWIHBX-XXMKCSCWSA-N	552.649	3.611	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1ccccc1OC	408831598	UPKXXOHBCOEVFX-MNGMOJQWSA-N	577.442	3.577	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408908253	QSVKSXUBQXVMOL-YJADQXIJSA-N	664.518	3.915	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1Br	409028035	ISSYXMBZUXMIHH-UHFFFAOYSA-N	516.417	3.784	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c(Br)cc1O	409168982	OKGJKEMMGVZFTO-ZWSORDCHSA-N	507.318	3.567	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccccc2Br)ccc1OC(C)=O	409378319	NUWGRPZGXKQSFL-FTJBHMTQSA-N	688.436	3.791	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(I)c1OCC(=O)O	409381360	GKPVCIPMPKPNJZ-JAIQZWGSSA-N	622.437	3.775	0	40	KHAB	
CCCn1cc(Cl)c(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCN(CC)C3=O)C2)n1	643555984	FPJNAYGCENYJCX-SANMLTNESA-N	503.043	3.812	0	40	KHAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2c(F)cccc2F)CC(=O)N1	643559440	WSKQTGZPFWFYIE-FQEVSTJZSA-N	507.965	3.804	0	40	KHAB	
CS(=O)(=O)N1CCC(CC(=O)N2CCC3(CCCCOC[C@@H]4CCCN4C(=O)c4ccccc4OC3)CC2)CC1	643563915	ISMOFFVLFOMCTJ-VWLOTQADSA-N	575.772	3.541	0	40	KHAB	
COC(=O)c1cc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc(C(=O)OC)c1	679008	KVMSZNVJAMOCTM-UHFFFAOYSA-N	532.743	3.645	0	40	KHAB	
CCOC(=O)c1cnn2c1-c1cc(F)c(N3CCN(C(=O)OCC)CC3)c(F)c1-n1c-2nc2ccccc21	1424464	RWWHIUVZXXNUHY-UHFFFAOYSA-N	522.512	3.925	0	40	KHAB	
CC(C)OC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21	2068189	LTKWLLUZCITULY-NAMINWQUSA-N	533.216	3.843	0	40	KHAB	
CCCCNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O	2967049	LDCVRDVDHRCXTF-HXUWFJFHSA-N	537.045	3.936	0	40	KHAB	
CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3OC)cc2)CC1	4121689	NAURRNQKWHLJGR-UHFFFAOYSA-N	505.438	3.643	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)/C(=C/c2cccc3ccccc23)NC(=O)c2ccc(OC)c(OC)c2)CC1	8691509	DUVHCCAMKSCATK-MOHJPFBDSA-N	517.582	3.929	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc2c1CCCC2	11852965	PCPLEDSHHIXZPL-UHFFFAOYSA-N	549.671	3.519	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCC(C)C)c1ccc(C)cc1	12479643	ARYRNNVLMXHQFG-QFIPXVFZSA-N	509.632	3.692	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1N	12529694	ZXEPOFUKSNGJCA-UHFFFAOYSA-N	521.068	3.526	0	40	KHAB	
Cc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)cc1S(=O)(=O)N1CCCCC1	13141462	OOUMXQLHCXJDFW-UHFFFAOYSA-N	520.702	3.826	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	13675410	ZHCOTJTYHLICMF-UHFFFAOYSA-N	533.691	3.680	0	40	KHAB	
Cc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccc(OC(=O)c4ccnn4C)cc3)[C@@H]2C1=O	13787563	MEHWUOBAAVYLLW-GSDHBNRESA-N	508.534	3.999	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2)cc1OC	17376743	YYAJTZJFZHVUTB-CUNXSJBXSA-N	551.665	3.873	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	33579655	IVIOLVZBOWXOCF-GJFKPFFXSA-N	522.623	3.603	0	40	KHAB	
COc1cc([C@H]2[C@H](C(=O)OCc3ccccc3)C(=O)C[C@@](C)(O)[C@H]2C(=O)OCc2ccccc2)ccc1O	36034670	IFDAJMORJMNCKW-LSMVNSQTSA-N	518.562	3.927	0	40	KHAB	
COc1ccc(-c2noc(CN(C)C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc4ccccc4c3)n2)cc1OC	59654467	JGFQMGXWWILZAU-QFIPXVFZSA-N	536.610	3.719	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3OC)CC2)cc1Cl	59930187	AZMAMENLNZHMEY-XMMPIXPASA-N	558.100	3.986	0	40	KHAB	
CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712370	MKCCVWPOXJROOY-ZGQJUUMOSA-N	518.573	3.579	0	40	KHAB	biogenic
O=C(NC[C@@H](c1cccs1)N1CCOCC1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	72104558	HXXBBHLJCGHXGD-IBGZPJMESA-N	532.515	3.645	0	40	KHAB	
CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)ccc1OC	100091108	HZATYLSHBGPRHB-UHFFFAOYSA-N	524.020	3.618	0	40	KHAB	
O=C(NCc1cn2cc(Cl)ccc2n1)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	102282123	XZMVIOLWLLXYAR-UHFFFAOYSA-N	528.009	3.568	0	40	KHAB	
COc1cc(-c2cs/c(=N\c3cccc(S(=O)(=O)N(C)C)c3)n2CCCN2CCCC2=O)cc(OC)c1OC	102930764	GKMRKBJUUDIKBI-DQSJHHFOSA-N	574.725	3.738	0	40	KHAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)c1cc(C)n(C[C@H]2COc3ccccc3O2)c1C	103093662	MELDPQVPZFLGID-NRFANRHFSA-N	580.634	3.564	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)sc2c1CCCC2	103115400	OYBHVVMQONKMDM-FICWAZMISA-N	547.674	3.811	0	40	KHAB	
COc1cc(/C=C2/CN(C)CC3=C2NC(=S)N[C@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	104309930	XTIAFHJEZZRZLA-GFLLXWSHSA-N	527.643	3.540	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	105501045	XNIYUZBNCYUGAL-YOURIZNBSA-N	601.475	3.697	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c2ccc(F)cc2)cc1	216128972	UFZJYUVLDBUSQD-UHFFFAOYSA-N	569.640	3.867	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222559272	YFCHWKSVFBSOBP-XMMPIXPASA-N	576.488	3.740	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	222926926	WIEGVUOZODGEOC-DEOSSOPVSA-N	523.655	3.752	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222942034	XIFIPUJHERWWAM-HSZRJFAPSA-N	505.656	3.746	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223331109	AFRWKXVXNKJNNE-JOCHJYFZSA-N	524.083	3.837	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223393889	JHQXGDDDCYGVIH-JOCHJYFZSA-N	508.084	3.991	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223959877	GKICLRPHLGKBFW-JOCHJYFZSA-N	524.083	3.838	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224095209	XIROGFLANRVCIT-SFHVURJKSA-N	524.058	3.764	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224197320	FUIWYWMCNQHESO-OAQYLSRUSA-N	513.582	3.723	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1	224247635	RWLFGOYVUMRKHF-UHFFFAOYSA-N	514.475	3.651	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(OCCSc2ccccc2)cc1	224473179	YEQYRWZPEHHACH-UHFFFAOYSA-N	542.679	3.687	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224697867	PUNICEQEEOUHIH-HXUWFJFHSA-N	503.640	3.703	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224971821	YSDQYNZEPLNQJP-INIZCTEOSA-N	540.469	3.862	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	225025709	CBXIAERXDJKUGV-QFIPXVFZSA-N	643.759	3.868	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	225626064	COJWQYHSPNFLHG-VWLOTQADSA-N	528.074	3.801	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225633232	LFGLKGJKWNNHLA-DEOSSOPVSA-N	550.027	3.770	0	40	KHAB	
Cc1ccccc1S(=O)(=O)N1CCO[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1	257245208	IONFWZUOERKNHJ-VWLOTQADSA-N	507.052	3.890	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260795609	NMSKHVMDHCAYJL-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260866037	ALEHBLZMMIDYGP-GOTSBHOMSA-N	516.708	3.557	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260946969	DPQCWBIQOPGWLG-LJQANCHMSA-N	506.068	3.891	0	40	KHAB	
Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(c4ccccc4C)C3)cc2)cc1	408664976	ZAUYYHRQLGIWRT-NRFANRHFSA-N	507.564	3.850	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	408703184	PKFCRDBRPQVWDJ-UHFFFAOYSA-N	517.604	3.972	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1	409133335	QHKSQXVVGWOUOZ-WSDLNYQXSA-N	622.469	3.900	0	40	KHAB	
Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)cc1C	409163125	MCHQMBXVLHLTKM-OAQYLSRUSA-N	515.566	3.719	0	40	KHAB	
COc1cc(C(=S)N2CCOCC2)cc(I)c1OCC(=O)Nc1c(C)cccc1C	409253060	VTCJFGPXGHZQTJ-UHFFFAOYSA-N	540.423	3.942	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(I)cc2)c1	409379083	VENLKUCMGVQKRG-VXKWHMMOSA-N	619.364	3.783	0	40	KHAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409389675	RGHUZONWZRDQAJ-BHUPMCRJSA-N	628.106	3.869	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCC(=O)OC(C)C)c(Cl)c3)C2=O)o1	409398282	CNNNXMPNFUABHB-PXNMLYILSA-N	511.314	3.796	0	40	KHAB	
COC(=O)C[C@H](c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O)c1cc2ccccc2n(C)c1=O	524730763	WPWBKCKVPBKPSG-ADXZGYQBSA-N	544.560	3.876	0	40	KHAB	biogenic
CCn1cc(C(=O)N2CCCCOc3ccc(Cl)cc3C(=O)N(C)[C@@H](C)C(=O)N(C)CCCC2)c(C)n1	643559003	IOXBPUWOKJYUKA-FQEVSTJZSA-N	532.085	3.879	0	40	KHAB	
Cc1cccc2c1N(C(=O)COc1ccccc1)CCCN(C(C)C)CCN(C(=O)CCNS(=O)(=O)c1c(C)noc1C)C2	643564803	HDVHGNVEVRYILM-UHFFFAOYSA-N	625.792	3.823	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	2182171	GEADSSDEHCCAEU-SJJVXOANSA-N	558.612	3.854	0	40	KHAB	
COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1OCc1c(C)noc1C	2657506	JEHGIUWDYHWTPV-UHFFFAOYSA-N	509.544	3.722	0	40	KHAB	
O=C(OC[C@H]1O[C@@H](n2ncc(=S)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	6143114	SZFMEFKXFONLHR-MJTJJFPGSA-N	573.583	3.506	0	40	KHAB	
COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1Cl	6297279	FANHMCLPMKPPMK-UHFFFAOYSA-N	562.019	3.794	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1	6462237	NHIZFFWEKKFEFD-NRFANRHFSA-N	525.631	3.534	0	40	KHAB	
CC1(C)O[C@@H]2O[C@@H]([C@H]3COC(C)(C)O3)[C@H](N3C(=O)[C@@H](Oc4ccccc4)[C@H]3/C=C/c3ccccc3)[C@H]2O1	8439692	SIJCESLFPDXFCO-NLTQWFFBSA-N	507.583	3.755	0	40	KHAB	
CN(C)c1ccc(NC(=O)C(C)(C)N(Cc2cccnc2)C(=O)CN2C[C@H](c3ccccc3)NC2=S)cc1	8695874	MQXXQAUGWUZMIA-RUZDIDTESA-N	530.698	3.825	0	40	KHAB	
COc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@H]2c2ccc(F)cc2)cc1	9392278	VFUUMAWAGNRMAT-QHCPKHFHSA-N	503.577	3.746	0	40	KHAB	
CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)[C@@H](C)Oc2ccc(Cl)cc2)c(=O)[nH]c1=O	12888900	UYNYKIPXRWDSQZ-MRXNPFEDSA-N	500.983	3.582	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)CC1	13585189	SYRNLGFALSGKCH-UHFFFAOYSA-N	509.628	3.556	0	40	KHAB	
CCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OCCC)cc4)nn3c2=O)cc1OC	13806952	XTDRCAHDJSCDTG-ULJHMMPZSA-N	507.612	3.626	0	40	KHAB	
CN(C)S(=O)(=O)c1cc(NC(=O)CCN2C(=O)S/C(=C\c3cccs3)C2=O)ccc1Cl	14359493	UFOFUPKVBINOTR-PTNGSMBKSA-N	500.023	3.717	0	40	KHAB	
CCCCCCn1nc(C(=O)N(CC(C)C)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O	15940719	IIPAJDYZYITXGB-UHFFFAOYSA-N	510.639	3.512	0	40	KHAB	
COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1)S(C)(=O)=O	20060905	MGDYMWZUXDFFIT-UHFFFAOYSA-N	517.629	3.518	0	40	KHAB	
COc1cc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc4C3)c(=O)[nH]c2cc1OC	20080599	ZMGZMMFBUNFKJQ-MHZLTWQESA-N	526.572	3.867	0	40	KHAB	
COc1ccc(OC)c(CN2CCN(C(=O)c3cccc(S(=O)(=O)Nc4ccc(F)cc4)c3)CC2)c1	33024176	JUIWZSQCJPGWTN-UHFFFAOYSA-N	513.591	3.602	0	40	KHAB	
CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1	71328014	TZEMWBGKKOAAMN-UHFFFAOYSA-N	516.689	3.542	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc(Cc2ccc3c(c2)OCO3)c1C	96022308	XVJYUKYGNOJGCV-UHFFFAOYSA-N	572.661	3.826	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	100093647	UNFHANOXFBWHIV-KRWDZBQOSA-N	542.485	3.940	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)cc1OC	100277374	SRNRMXOYKDSHAU-WXVAWEFUSA-N	594.669	3.623	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(Cl)cc2)C(=O)CNC(=O)c2ccco2)cc1OC	100413066	KOPDMUQPXSOUBP-AJTFRIOCSA-N	570.042	3.745	0	40	KHAB	
O=C(Cn1nnc2ccccc2c1=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)cs1	100469625	DZUCQDZTCUJBJN-UHFFFAOYSA-N	526.553	3.896	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccccc6O)[C@H]45)[C@@H]3C2=O)cc1	101175189	QYHXPBBRMBSVRE-BSAVZLIHSA-N	548.642	3.997	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)c1	101391157	INFMZOKDRQGTML-MVPDCNEZSA-N	526.980	3.998	0	40	KHAB	
COc1ccc(-c2noc(Cn3c(=O)c4ccccc4n(CC(=O)Nc4cc(Cl)ccc4OC)c3=O)n2)cc1	102089299	AQWALXUALOZGTD-UHFFFAOYSA-N	547.955	3.571	0	40	KHAB	
COc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(F)cc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1	102415899	NMUHPNJLGUEYDI-UHFFFAOYSA-N	556.037	3.620	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C3\C(=O)N(C)c4ccccc43)c2=O)=N1	102964069	PDNAXRWTYBZCKC-HHUUSFLGSA-N	596.503	3.696	0	40	KHAB	
COc1cc(OC)c(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(S(=O)(=O)NC4=NCCC4)c3)c2)cc1Cl	102994496	QHKNVBNXVOXOQV-UHFFFAOYSA-N	593.083	3.881	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)Cc2ccccc2)cc1Cl	109039716	NLESNUZIDUFWQF-UHFFFAOYSA-N	528.074	3.884	0	40	KHAB	
O=C1NC(=S)N(c2ccc(F)cc2)C(=O)[C@H]1C(c1ccc(Br)cc1)[C@@H]1C(=O)NC(=S)N(c2ccc(F)cc2)C1=O	150471327	ITYDHTZXBZSSSM-SEJPIABJSA-N	643.491	3.939	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	222613857	UIWHKEZYDCOMJF-IBGZPJMESA-N	545.608	3.722	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	222833662	DVLWAKSFTPBNQI-XMMPIXPASA-N	521.655	3.713	0	40	KHAB	
CCNC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)c1	223016183	XSGSQIGTHHCIAQ-UHFFFAOYSA-N	550.058	3.651	0	40	KHAB	
Cc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223125969	ODFWMEGUDVIEQE-QFIPXVFZSA-N	501.693	3.916	0	40	KHAB	
COc1ccccc1OCCNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1	223506811	XYMWXRWHNCOZPB-UHFFFAOYSA-N	504.992	3.748	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224024716	HHGMRRDRCZOBSV-SFHVURJKSA-N	566.518	3.700	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224179579	FIFWIMGYZSYTPS-SANMLTNESA-N	527.687	3.830	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224353468	LYRKOHDYOOWZQB-DEOSSOPVSA-N	553.100	3.958	0	40	KHAB	
Cc1cc(N(CC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)ccc1Br	224660514	CWSLZWTVXDDBGH-UHFFFAOYSA-N	508.482	3.826	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224701663	XWPSDYGJRHSUNZ-IBGZPJMESA-N	568.534	3.946	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224806100	OGDBUEZGFFDLLO-FQEVSTJZSA-N	535.110	3.819	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225015080	VOBLDHZCLWCPHJ-VWLOTQADSA-N	515.676	3.718	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225248538	IHXBLYDIYTYOQG-OAQYLSRUSA-N	520.051	3.598	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225254935	QNRUFEOPUPUIOR-LJQANCHMSA-N	538.508	3.712	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	225457074	SORGMKSOMMNRIM-LJQANCHMSA-N	664.575	3.842	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1N1C(=O)CCC1=O	225648749	FIYDUKRXZUWRSY-UHFFFAOYSA-N	512.588	3.517	0	40	KHAB	
CN1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CCCN(C(=O)COc3ccc(Cl)cc3)C2)CC1	257249920	JKGJLANXTSGKLN-HHHXNRCGSA-N	518.029	3.710	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260864242	AASLGDOEFOCRAM-CVEARBPZSA-N	558.484	3.820	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1	408682374	XWAOBHDSUDOEKY-QGZVFWFLSA-N	505.643	3.588	0	40	KHAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1	408713672	KIEPPDUWXFHDKY-UHFFFAOYSA-N	529.556	3.603	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(I)c3)c(=O)n2[C@H]1c1cccc(OC)c1	408921480	NIDCPGUOHYXJJR-JYWRCUDFSA-N	655.308	3.880	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC(F)(F)F)c(OC)c3)c2=O)=N1	409035842	KMHFTLIZTBNUHH-WLJFKGHSSA-N	532.540	3.748	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3Br)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409044732	OWLXUJHGFVJLST-NRBGUCFGSA-N	675.554	3.529	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(I)c1O	409150029	YLNABSHWQCLLJF-DEDYPNTBSA-N	609.442	3.907	0	40	KHAB	
CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)N5CCCC5)cc4)c(=O)n32)cc1	409165122	SUELDYMSGXQAFO-ZPVURNRZSA-N	591.755	3.910	0	40	KHAB	
CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(I)cc1C	409364211	WALMYOQMTODRTL-UHFFFAOYSA-N	565.437	3.880	0	40	KHAB	
O=C(COc1ccc(CN2CCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1)N1CCOCC1	585270023	BXSVQADWKJPILF-UHFFFAOYSA-N	509.430	3.637	0	40	KHAB	
CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(Cl)cc2)CCC(=O)NC2(CCCCC2)C(=O)N1	643577912	JEYQJAWDEUWJCI-IZZNHLLZSA-N	613.155	3.766	0	40	KHAB	
CN1C(=O)C[C@@H](C(=O)NCCc2ccccc2)NC(=O)c2ccccc2OCCCCCCNC(=O)[C@@H]1Cc1ccccc1	1615159714	OGYDPHBCQNKOHJ-KYJUHHDHSA-N	598.744	3.673	0	40	KHAB	
COc1ccc(CNC(=O)C[C@H]2N=C3c4ccccc4N=C(SCC(=O)Nc4ccccc4OC)N3C2=O)cc1	2968414	VFLJHUJKQYPBQQ-HSZRJFAPSA-N	557.632	3.741	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(F)cc2)c(OC)c1	6134488	LLPQIYDPNMTQLA-QFIPXVFZSA-N	543.621	3.531	0	40	KHAB	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2C=CC3(c3ccccc3)[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]23)cc1	6973764	KAOMPRBGVYBHHH-VYLUOQPPSA-N	534.568	3.753	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	9030829	GPMHIUWHJRNFJF-XSZPGNIMSA-N	504.608	3.847	0	40	KHAB	
O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1cc2c(=O)n3ccccc3nc2s1	11691400	ZIQYWTYRUDTARR-UHFFFAOYSA-N	503.005	3.990	0	40	KHAB	
Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)N2CCN(C=O)CC2)cc1)S(=O)(=O)c1ccccc1	13676464	WWYKJDOPRXHSKH-UHFFFAOYSA-N	512.031	3.958	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl	16692435	OXQDFNBMKJGKBC-UHFFFAOYSA-N	519.973	3.727	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(OC)c(OC)c2)cc1Cl	20006611	JZPRRNBVUCEOTJ-NRFANRHFSA-N	519.019	3.572	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)c1	20235970	FJPLWYPJMLADHR-UHFFFAOYSA-N	523.655	3.552	0	40	KHAB	
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1	22918545	NMWTWQUCBUBADN-VMPITWQZSA-N	511.420	3.987	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	33579653	IVIOLVZBOWXOCF-LWUPDDLQSA-N	522.623	3.603	0	40	KHAB	
O=S(=O)(CCSc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1ccc(Br)cc1	39978301	UNERBZDZASJNIC-UHFFFAOYSA-N	509.329	3.889	0	40	KHAB	
CCn1cc(C(=O)NC2CCCCCCC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338485	GFUNMDFQUUHHHC-UHFFFAOYSA-N	501.697	3.873	0	40	KHAB	
CC(=O)O[C@H]1C[C@@](C)(O)[C@@H]2CC=C(C)[C@H]2[C@H]2OC(=O)[C@]3(C[C@@]45C=C[C@]3(C)[C@@H]4[C@H]3OC(=O)[C@@H](CN4CCCCC4)[C@@H]3CC[C@@]5(C)O)[C@H]12	70692059	BMDQWPICGOIWPR-PIZQONBHSA-N	637.814	3.954	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCC3)c3cccs3)n2)cc1OC	100276706	FSGXDVGTQKMECI-VWLOTQADSA-N	550.641	3.841	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1N	100323916	NJETXSQTVGYQAN-JOCHJYFZSA-N	537.548	3.513	0	40	KHAB	
CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)[C@@H]2COc3ccccc3O2)cc1	103016829	BNZBFFQMYBMLGD-SANMLTNESA-N	540.594	3.677	0	40	KHAB	
O=C(OCC(=O)N1CCc2ccccc21)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl	103089660	DNUVHINBGLJPNV-UHFFFAOYSA-N	540.041	3.597	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	222563353	KNZRVOACVQOWIV-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc(OC)c1OC	222672407	BQNNJXYSPCANPU-UHFFFAOYSA-N	514.600	3.859	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222916090	MFFFVZKDJNZVPM-JOCHJYFZSA-N	538.508	3.590	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223220843	ZPJJXSQGPGAQGN-MRXNPFEDSA-N	516.010	3.718	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223331552	OCFJVKRBZSQAEC-OAQYLSRUSA-N	554.109	3.845	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl	223810131	DCBUUSIDTNDPQT-IBGZPJMESA-N	536.094	3.899	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)ccc2Cl)c(C)c1	224220078	ITPSHVBDZQFKGJ-UHFFFAOYSA-N	566.101	3.817	0	40	KHAB	
COc1ccccc1OCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	224234060	SOXKTLKPULCIBV-QHCPKHFHSA-N	502.976	3.500	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224256923	ZCDPWIAQLCSVBX-DEOSSOPVSA-N	545.702	3.644	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224290965	OEHIYLLQIONBNZ-QGZVFWFLSA-N	542.471	3.544	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224362348	BNQGTSHARYVUPV-AREMUKBSSA-N	565.667	3.917	0	40	KHAB	
Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224383012	DGCBHIUWGBKYBT-UHFFFAOYSA-N	557.694	3.779	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224409724	JQNSVMWLBILVMU-OAQYLSRUSA-N	530.474	3.712	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224940333	QWJXYZIQNWTJLE-AREMUKBSSA-N	543.636	3.896	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	225028575	DHBHLVKDWKGIIP-HXUWFJFHSA-N	517.692	3.702	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225373486	AJNFRFGUFRFNLS-QFIPXVFZSA-N	524.083	3.757	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225607921	RGSIOVYPUFASFV-INIZCTEOSA-N	547.480	3.687	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCNc3ccnc4cc(Cl)ccc34)C2)cc1	226084312	FHYGIZJUUOMZGI-QGZVFWFLSA-N	503.024	3.526	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccccc3)c3sc(=O)[nH]c3S[C@H]12)Nc1ccccc1	245229274	SHFMNAWLQKWCPP-FUDHMVDRSA-N	517.632	3.548	0	40	KHAB	
Cc1cccnc1CN1CCO[C@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1	257224069	FAEOUXBRGGELGE-HHHXNRCGSA-N	502.055	3.684	0	40	KHAB	
Cc1nc(C)c(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)s1	257280717	OMBJDLJHQNPLBZ-RUZDIDTESA-N	505.084	3.879	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)CN2CCC3(CC2)CN(S(=O)(=O)Cc2ccccc2)C(C)(C)C3)cc1	257317363	VJMFKMCZGGLNAL-UHFFFAOYSA-N	512.676	3.680	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	260878496	BRWJBLVLTZFYEP-GCJKJVERSA-N	585.508	3.779	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260892295	RTMVNUNGHBGMOO-HHHXNRCGSA-N	597.734	3.643	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260954368	VANSZUYXRMVXCR-LJQANCHMSA-N	524.083	3.613	0	40	KHAB	
Cc1cc(Br)cc(C)c1NC(=O)CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1	408542781	LBVHMEBOFJVPDC-UHFFFAOYSA-N	529.464	3.984	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Cl	408590414	HDIWHHNMBPOMKZ-HXUWFJFHSA-N	528.074	3.949	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)n(NC(=O)C(=O)NC[C@H]3CCCO3)c12	408613199	ZQJGHQNPQJFQIX-QGZVFWFLSA-N	505.358	3.574	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1	408687035	TZBAYFPDBZOJCR-UHFFFAOYSA-N	500.507	3.845	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408830798	OJMRRJFOFLTTEJ-VHUCWBOISA-N	525.936	3.653	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408934408	COOWYWSEVHFWBK-RTOMEVGKSA-N	645.528	3.820	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(N(C)C)o4)c(=O)n32)cc1	409084482	WRIJTDXQYGYPDY-YHHBSCGTSA-N	514.607	3.542	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cc(Br)ccc2OC)c1	409375421	KLYWXWMQPVHGAD-GOTSBHOMSA-N	602.390	3.949	0	40	KHAB	
COCC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)c2nnn(-c3cccc(OC)c3)c2C)Cc2ccccc21	643563079	UJKZUFKOLKMDKS-UHFFFAOYSA-N	583.693	3.507	0	40	KHAB	
CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cn3cc(C)cn3)Cc3ccccc31)N2Cc1nccs1	643577853	GPPGOWPLEMOMHI-RPWUZVMVSA-N	506.676	3.857	0	40	KHAB	
COc1ccc(Cn2c(=O)n(CC(=O)NCc3ccc(Cl)cc3Cl)c(=O)c3ccccc32)cc1F	1889303158	SEOIMSGFPCNJJZ-UHFFFAOYSA-N	516.356	3.982	0	40	KHAB	
COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1	2652163	KGZMSNOVCDWATM-UHFFFAOYSA-N	502.976	3.931	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccs2)n2c(s/c(=C3\C(=O)Nc4ccccc43)c2=O)=N1	2697531	BKUWMEGVVJOKDG-RKKARLDVSA-N	512.616	3.566	0	40	KHAB	
O=C(C[C@@]1(O)C(=O)Nc2ccc(Br)cc21)c1cccc(NS(=O)(=O)c2ccccc2)c1	6155179	LHYDBXWYLBPMRU-QFIPXVFZSA-N	501.358	3.663	0	40	KHAB	
CCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)C(=O)OCC(=O)Nc2ccc(CC)cc2)C3=O)cc1	6166144	CYXJWBKLXQFUHO-IBGZPJMESA-N	585.613	3.773	0	40	KHAB	
CC(C)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccn2C)cc1	12480303	YHSIKSXHLOBRKB-FIPFOOKPSA-N	514.630	3.963	0	40	KHAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccccc1OC	19817956	AXRSJOFRAYYSJT-SXOMAYOGSA-N	526.637	3.809	0	40	KHAB	
O=C(Cn1cc(C(=O)c2ccc(F)cc2)c(=O)c2cc3c(cc21)OCCO3)Nc1ccc2c(c1)OCO2	20326530	GONXQPVXFHMIKU-UHFFFAOYSA-N	502.454	3.510	0	40	KHAB	
COc1cc([C@H](c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCC(=O)O	38139207	OJVARSAJUUDCES-SANMLTNESA-N	542.544	3.949	0	40	KHAB	
O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	60028881	ZSNNUJUGFRJBPN-UHFFFAOYSA-N	602.492	3.874	0	40	KHAB	
O=S(=O)(NCCOc1ccccc1)c1cccc2c(S(=O)(=O)NCCOc3ccccc3)cccc12	60059876	WVWAQKMRFFJBFD-UHFFFAOYSA-N	526.636	3.554	0	40	KHAB	
COc1cc(/C=C2\SC(=N)NC2=O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1	97962913	CHDIOQBWDUAGDI-DHDCSXOGSA-N	530.365	3.515	0	40	KHAB	
O=C(CSc1ncnc2c1cnn2-c1ccccc1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O	97979176	OIPPGCJJWXTLLX-NDENLUEZSA-N	534.598	3.899	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1	100276151	NPVBTXGNIRHVKJ-DEOSSOPVSA-N	534.573	3.556	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)cc1OC	100277372	SRNRMXOYKDSHAU-CUNXSJBXSA-N	594.669	3.623	0	40	KHAB	
COc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(c6ccc(F)cc6)C(=O)[C@H]45)[C@H]23)ccc1O	100922742	PSDSREDZYQAEKL-IRFRATDASA-N	524.595	3.968	0	40	KHAB	
CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cc(OC)ccc21	101061370	UMMVURRIDJCRAN-NGKHFMBDSA-N	503.646	3.660	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)sc2c1CC[C@@H](C)C2	102986479	SPXXNKNCUXCSJT-YLJYHZDGSA-N	547.743	4.000	0	40	KHAB	
COc1cc(CNn2c(S)nnc2-c2ccccc2OC)ccc1OCc1nnnn1-c1ccc(C)cc1	105348704	SLMRBZMMRHDJKC-UHFFFAOYSA-N	530.614	3.858	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccccc1	111465247	QFZAHNVJUANKOZ-UXAZKMGBSA-N	526.614	3.953	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222529027	RXZVNEHDGBTYRP-UZUQRXQVSA-N	542.073	3.976	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	222941787	YVXRXVBNLQAUIQ-SANMLTNESA-N	507.656	3.998	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	222967475	GYBJCMTXKQAVEN-SFHVURJKSA-N	512.047	3.887	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223098673	BENGMTVUWOWGML-SANMLTNESA-N	507.656	3.537	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	223463852	KEZXEUGXYQDLSN-AREMUKBSSA-N	507.656	3.786	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223601934	LQFLCIBJCCQDLK-HSZRJFAPSA-N	517.692	3.965	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223607195	MXUVJLOPZPMIFW-DEOSSOPVSA-N	517.692	3.746	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	223743269	WNTQAFDPMDWPHN-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	224374279	BDGLHULDTAHCFB-RUZDIDTESA-N	571.671	3.982	0	40	KHAB	
O=S(=O)(Cc1c(Cl)cccc1Cl)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224389234	FBEKZVMEKWLGDM-UHFFFAOYSA-N	507.461	3.666	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224772581	ZUKHACCHRKMXLU-JOCHJYFZSA-N	517.692	3.883	0	40	KHAB	
O=C(NCc1ccccc1CN1CCCC1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	224781351	XRYKCIICSWUZMK-MHZLTWQESA-N	505.640	3.696	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224987924	IUOXLAZTRHTDMI-HXUWFJFHSA-N	503.640	3.500	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225359901	GVPCOTQKLGVRMN-RBUKOAKNSA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225435577	AJEUZHREGQHQKS-RBUKOAKNSA-N	538.508	3.590	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CCc3ccc(S(=O)(=O)NCc4ccccc4)cc3)c2)n1	226052751	ACIFSVOJZKUTJG-UHFFFAOYSA-N	502.596	3.795	0	40	KHAB	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](CC(=O)O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O	254489755	KDOFJEYFCOARTO-CZHLCQPHSA-N	576.727	3.840	0	40	KHAB	biogenic
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(N4CCOCC4)cc3)Oc3ccc(Cl)cc32)cc1	260902879	XWYIVRVZBNTMTG-RUZDIDTESA-N	544.029	3.780	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	260927990	HIUXXFYAVRHRTR-UGKGYDQZSA-N	508.084	3.871	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261041727	YTQKCVYNYHISSR-OAQYLSRUSA-N	517.692	3.882	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(Oc2ccccc2)cc1	408623143	DGFZMCDZXBAMGG-HSZRJFAPSA-N	523.611	3.792	0	40	KHAB	
CCOC(=O)C(Sc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCN(C)CC3)cc2s1)C(=O)OCC	408750150	XSVCJJBKALDCDB-UHFFFAOYSA-N	570.693	3.523	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(F)cc1	408786821	WGRSRLRSSPCRKB-AFHVAHMMSA-N	559.413	3.625	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(C)c(OC)c3)c2=O)=N1	408868071	MIMOUKWKFJINDD-LMSRTUJASA-N	536.650	3.913	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408873699	WGMFDXKHGITKLA-WLJFKGHSSA-N	558.454	3.599	0	40	KHAB	
Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)S(C)(=O)=O)c1	408920819	OEWNNWJSQQCBLX-UHFFFAOYSA-N	552.472	3.963	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409031308	ALHABBKBZMQVJW-ASZHOJRSSA-N	736.581	3.761	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409033934	MJBSPPQMPWMFQU-RNECYNAXSA-N	689.581	3.919	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@@H]1c1ccccc1OC	409108779	VXQXESMGAQUTMH-KQQLFIIESA-N	591.715	3.660	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C3/C(=O)N(C)c4ccccc43)c2=O)=N1	409114246	GPOFIQZXKKFUAQ-BUANBSPESA-N	596.503	3.696	0	40	KHAB	
CN1C(=O)C(=C(Nc2ccc(F)cc2)SCC(=O)Nc2ccc(Br)cc2F)C(=O)N(C)C1=O	409371305	VUZDTVIAZPQTAU-UHFFFAOYSA-N	539.358	3.773	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2Br)c1	409376242	WFOVHHGWAYYTQI-YADHBBJMSA-N	572.364	3.941	0	40	KHAB	
CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N3CCCC[C@H]3CN3CCCC3)cc2C1	643575082	FQIQWYUTFZVTHE-MHZLTWQESA-N	512.739	3.985	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)N(CCc3ccncc3)C2=S)cc1	709924	WZZJCBMVZPCCLE-DEOSSOPVSA-N	532.622	3.841	0	40	KHAB	
CC1=C(C(=O)OCc2ccccc2)[C@@]2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC(C)C)=C(N)O1	1299134	PNWQYMHBMORMIR-RUZDIDTESA-N	527.371	3.809	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OCC)c3O)c(=O)n2[C@@H]1c1ccccc1	2148419	QBKGUJVZBUZVMZ-JAORQVBISA-N	543.439	3.665	0	40	KHAB	
COc1cc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3cc4c(cc32)OCCO4)cc(OC)c1	2687807	QLHSDTCVJVFRMK-UHFFFAOYSA-N	514.534	3.968	0	40	KHAB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C2=O	3376186	GCIKWWYATRGUIK-XUSGNXJCSA-N	503.905	3.977	0	40	KHAB	
CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1	3515874	YPKLPZRCRRKRIP-UHFFFAOYSA-N	506.584	3.936	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)sc2c1CCN(C)C2	8880811	FWEXGWOGEUZDQC-MRXNPFEDSA-N	505.662	3.586	0	40	KHAB	
Cc1ccccc1[C@H](C(=O)NC[C@@H]1CCCO1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21	12483836	YSXHDSHLSJDJMY-PWUYWRBVSA-N	511.626	3.848	0	40	KHAB	
CCOC(=O)Nc1ccc2c(COC(=O)c3cccc(S(=O)(=O)N(CC)CC)c3)cc(=O)oc2c1	12578749	QYDNISMLVRVVCI-UHFFFAOYSA-N	502.545	3.749	0	40	KHAB	
CC(C)(C)C(=O)/C=c1\s/c(=C\c2ccccc2OC(F)F)c(=O)n1CC(=O)NCCC1=CCCCC1	13163373	OPHLHHMQYIHMKR-DNIYECPYSA-N	518.626	3.742	0	40	KHAB	
COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc(OC)cc4)CC(=O)N23)cc1	16042744	NJHDHANONSKYPH-NAKRPHOHSA-N	509.562	3.848	0	40	KHAB	biogenic
C[C@@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1	22303854	RFWVPCHZKMYVMZ-QGZVFWFLSA-N	507.033	3.816	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c2cccc(Cl)c2)cc1	59852403	HXDZTBVEILJQRX-UHFFFAOYSA-N	594.111	3.976	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)S(C)(=O)=O)c(OC)c1	59883516	PERTVPVEYOAZMQ-UHFFFAOYSA-N	547.655	3.526	0	40	KHAB	
COc1cc([C@H](CC(=O)N2CCOCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)ccc1O	96115112	GVWSWOAJVOGUMJ-IBGZPJMESA-N	517.534	3.966	0	40	KHAB	biogenic
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	97968495	SKBYFNOLLVETRR-AYWGPLOBSA-N	536.053	3.969	0	40	KHAB	
COc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)cc(OC)c1OC	100334996	RYUDZMJFAQXONT-CHJDUVSTSA-N	601.660	3.729	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1	101310979	XPYVIZGEBVODKI-WOLONVGXSA-N	529.678	3.887	0	40	KHAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)Nc1cccc(Cl)c1	103079971	IPNRUIVQSDPLTB-UHFFFAOYSA-N	531.993	3.786	0	40	KHAB	
COCc1cccc(N2C(=O)C[C@@H]([C@@H]3C=C(C)[C@@H]4C(=O)N(c5cccc(COC)c5)C(=O)[C@@H]4C3)C2=O)c1	169294885	ZBWYVZCZEVKCGU-UWIXBZKZSA-N	502.567	3.631	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222963826	WSFPRXDROHNLQU-SFHVURJKSA-N	524.481	3.549	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223122384	OIGOOGYINXPWBS-SFHVURJKSA-N	512.047	3.887	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	223213755	OKEGBQVNQJTIRQ-RUZDIDTESA-N	527.618	3.937	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223251170	USHHKCAHWGCJJT-MUUNZHRXSA-N	549.693	3.740	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223528756	DIHVPXBMNCQEOL-SANMLTNESA-N	601.567	3.838	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	223533805	OUISFCWYDXKHHF-JOCHJYFZSA-N	509.672	3.982	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223807313	HOJVJHXNGUWXRZ-QHCPKHFHSA-N	508.084	3.993	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224088271	ULGDBYBQAOAIPU-IBGZPJMESA-N	506.068	3.625	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224465429	VYNGVFOEYXTTCQ-IBGZPJMESA-N	524.083	3.613	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224562330	XXOVDAKRNBZKPG-SANMLTNESA-N	587.739	3.879	0	40	KHAB	
COc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c(OC)c1OC	224958751	HMGDDQFQNYNRGK-UHFFFAOYSA-N	533.415	3.602	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccc(C)cc2)c1	224985286	SMICDUMXDZGPBH-UHFFFAOYSA-N	525.627	3.683	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	225222352	DGJMACZGMAQPHQ-QHCPKHFHSA-N	537.682	3.979	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225340016	FRCFJXHKFMZUSV-CVEARBPZSA-N	540.469	3.860	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225343769	ANAVUOAJVILLQJ-SANMLTNESA-N	562.708	3.703	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C	225715192	NRSYYNFEAAZHDO-UHFFFAOYSA-N	525.674	3.628	0	40	KHAB	
COCCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2Cc3ccccc3C2)n1	225901623	COYHOJFUXSGYFD-UHFFFAOYSA-N	503.676	3.646	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2cc(C)ccc2OC)c2ccccc2O1	226057602	VNFVCXWPTIIXCT-DEOSSOPVSA-N	575.039	3.828	0	40	KHAB	
CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C	253612473	QZJJDOYZVRUEDY-XQJZCIIXSA-N	560.728	3.723	0	40	KHAB	biogenic
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	260991294	PYAHDJAWUNYCRY-UPVQGACJSA-N	501.693	3.834	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	261017023	VOTUSVSRIHGZBL-NQIIRXRSSA-N	524.083	3.837	0	40	KHAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O	408687627	UYOGAKMYYZXDKF-GAMLAWPCSA-N	505.409	3.549	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccc(F)cc2)cc1	409255924	MBBICHPFRWCHKK-UHFFFAOYSA-N	531.631	3.753	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OC(=O)c1ccc2c(c1)OCO2	409408265	JVPXLYREANZNRL-ZDLGFXPLSA-N	534.477	3.506	0	40	KHAB	
COc1ccc(CN2CCOC[C@@](O)(COc3cc(C)cc(C)c3C)C2)cc1OCCCn1ccnc1	585281665	OJZKRJHJEQUKJZ-GDLZYMKVSA-N	509.647	3.928	0	40	KHAB	
COc1cc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3c(C)cc(C)cc3C)c(=O)[nH]c2cc1OC	918964	AXQOXFKUVJTQHZ-OAQYLSRUSA-N	500.617	3.840	0	40	KHAB	
Cc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1S(=O)(=O)NCc1nc2ccccc2[nH]1	1308542	PGUQDZSUGAWHFR-UHFFFAOYSA-N	514.611	3.797	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nc(-c3ccco3)c(-c3ccco3)s2)cc1	2660447	CKLPSTLNJSQSJH-UHFFFAOYSA-N	500.558	3.881	0	40	KHAB	
O=C(CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc2c(c1)OCO2)c1ccccc1	2976182	PMNWOHLVXCOBOQ-UHFFFAOYSA-N	515.591	3.985	0	40	KHAB	
COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)ccc2C)cc1Cl	3339618	OBZLZKGOHUXIFH-UHFFFAOYSA-N	548.017	3.658	0	40	KHAB	
CCC(=O)Nc1c(I)c(NC(=O)CC)c(I)c(C(=O)O)c1I	4215698	OIXRDAZPDINJPT-UHFFFAOYSA-N	641.969	3.896	0	40	KHAB	in-man
O=c1nc(C2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)[nH]c2c1nnn2Cc1cccc(Cl)c1	6161749	ZODCVVBMHNFXDD-UHFFFAOYSA-N	535.029	3.938	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)CC1	9694826	ZCEOJRULWOQXIO-UHFFFAOYSA-N	526.634	3.610	0	40	KHAB	
Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)c1	10360485	PZWZQNUDBRUSGX-LJQANCHMSA-N	501.630	3.897	0	40	KHAB	
COc1cccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)c1	12714460	MPLHXEMRWBQUNZ-HHHXNRCGSA-N	529.597	3.900	0	40	KHAB	
CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2	25395443	FAQFQDOEKNDROA-KRWDZBQOSA-N	513.399	3.798	0	40	KHAB	
O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	59651535	HZIUQLJVRXPADE-UHFFFAOYSA-N	528.030	3.608	0	40	KHAB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1	59838869	LCQGKAAXGSUYKZ-UHFFFAOYSA-N	577.769	3.710	0	40	KHAB	
O=S(=O)(c1ccc(Nc2nc(C(F)(F)F)nc3c2cnn3Cc2ccccc2)cc1)N1CCOCC1	95948758	WMYYZVWBINGRNZ-UHFFFAOYSA-N	518.521	3.658	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1OC	100309284	SDNKUXKHQCLMRE-XMMPIXPASA-N	563.611	3.685	0	40	KHAB	
COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)Nc4ccc(S(=O)(=O)N5CCCCCC5)cc4)C3=O)ccc2c1	102896357	TZUBGQGNBUMBNK-GDLZYMKVSA-N	564.664	3.819	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc2c(c1)OCCO2	112236633	KCQXTJXLZCWMBS-UHFFFAOYSA-N	566.057	3.707	0	40	KHAB	
O=S(=O)(c1ccc(OC[C@@H](O)CN2CCN(Cc3ccccc3)CC2)cc1)c1ccc(OC[C@@H](O)CN2CCN(Cc3ccccc3)CC2)cc1	150413257	WQLQQQVFFPPUOW-ZPGRZCPFSA-N	714.929	3.634	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	222564261	JCYFZEQWHFFNEE-GOSISDBHSA-N	518.010	3.838	0	40	KHAB	
CCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OCC)C2)cc1	222609189	JCSWEGRTEFFSGI-SFHVURJKSA-N	509.024	3.884	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1	222716837	GVLUWPKPRHOPGX-HSZRJFAPSA-N	581.735	3.711	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222769178	KAAVIFQWEUUZJA-HSZRJFAPSA-N	592.501	3.874	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1	222782702	ZAFDGTKQXGGFOG-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	222842933	OSCVYSMRJZYUTM-XMMPIXPASA-N	517.692	3.882	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222878043	UCQAPIYVRZVETD-INIZCTEOSA-N	531.572	3.943	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222985159	UNLSWUKDQGVOMR-HXUWFJFHSA-N	534.000	3.987	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223047381	UWBOFUPVTVNEQU-RBUKOAKNSA-N	524.083	3.755	0	40	KHAB	
O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)c1	223161464	IRQIQSDDKQUZRJ-XZOQPEGZSA-N	513.019	3.998	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	223207431	PTQOMFKWIUCRAP-RUZDIDTESA-N	571.671	3.900	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223672425	UEBVDINSOLSENP-VWLOTQADSA-N	517.692	3.883	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224050306	AHKVBLROHWXLNQ-JOCHJYFZSA-N	552.535	3.981	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224110371	KTRDPNUPIAUOGX-KRWDZBQOSA-N	571.513	3.533	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1	225201189	ZGGCNPGJRFCQKR-GOSISDBHSA-N	518.010	3.838	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225276333	LBPXNSNVXNYPNK-HOTGVXAUSA-N	540.469	3.860	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	225485627	VYXJWKOQBQZKNC-GOSISDBHSA-N	592.487	3.955	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	225688464	YHUSGYRBHDGOBU-KRWDZBQOSA-N	514.475	3.744	0	40	KHAB	
CCOC(=O)[C@H]1[C@H](c2c(Cl)cccc2Cl)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	248266299	FBLINOOMQTVGHP-ZWRJDUBHSA-N	542.256	3.541	0	40	KHAB	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	248333466	KEOITPILCOILGM-GJOKBBFWSA-N	750.967	3.521	0	40	KHAB	biogenic
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	252516268	RCINICONZNJXQF-WMOYPHJMSA-N	853.918	3.736	0	40	KHAB	
C/C(=C\CC[C@H](C)[C@@H]1C[C@H](O)[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C)C(=O)O	253500643	FRNXPIFXBYSDDB-MNLIBFRKSA-N	622.840	3.885	0	40	KHAB	biogenic,in-vitro
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(C)cc3)S(C)(=O)=O)cc2)cc1	408549011	VQCVBCKCUNGZTJ-IBGZPJMESA-N	501.630	3.897	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)N1CCN(c2cccc(Cl)c2)CC1	408559946	XICRTNSHOKRUCH-UHFFFAOYSA-N	512.459	3.896	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)C2)cc1Cl	408636083	RLUWHUGLXZMKMH-SFHVURJKSA-N	511.040	3.516	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408832322	QFNPKZHVTAXFNG-JAORQVBISA-N	580.968	3.928	0	40	KHAB	
CCc1ccccc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccccc1	409024226	BXJGQTHORCHRCP-UHFFFAOYSA-N	521.639	3.517	0	40	KHAB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(OCC(=O)O)cc3Br)C2=O)cc1	409234341	ZLNNAGLMNNNZHF-QGMBQPNBSA-N	551.371	3.605	0	40	KHAB	
COc1cc(C(=S)N2CCOCC2)cc(I)c1OCC(=O)Nc1ccccc1C	409254638	JBKSACVNKWLUTG-UHFFFAOYSA-N	526.396	3.633	0	40	KHAB	
Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCCCN4C(=O)NC(C)(C)C4=O)cc3)CC2)cc1	585280102	JPKWUVQKLBQQJK-LJAQVGFWSA-N	509.647	3.890	0	40	KHAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)ccc3Cl)C2)cc1OCCn1cc(C)cn1	585282089	XOZSYLJWAXLPSL-SVBPBHIXSA-N	516.038	3.618	0	40	KHAB	
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	2060999707	KEOITPILCOILGM-QZIQEQRRSA-N	750.967	3.521	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1	832126	OJAHLINDSGVROX-UHFFFAOYSA-N	500.020	3.893	0	40	KHAB	
Cc1nn(Cc2ccc(C(=O)Nn3c(C)nc4sc5c(c4c3=O)CCC5)o2)c(C)c1Br	2777791	SKKOYJRBXGXDSE-UHFFFAOYSA-N	502.394	3.856	0	40	KHAB	
CCCCNC(=O)C[C@H]1N=C2c3ccccc3N=C(S[C@H](CC)C(=O)Nc3ccc4c(c3)OCO4)N2C1=O	2968084	WLJSULAMRLLBBP-DENIHFKCSA-N	535.626	3.831	0	40	KHAB	
COc1ccc(OC)c(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)N2CCCc3ccccc32)c1	3632721	FHJUDURRHYRFHO-UHFFFAOYSA-N	533.610	3.879	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)ccc2Cl)c(C)c1	12631569	IFOQWZZEYNJKID-IAAUVJCUSA-N	514.003	3.503	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2C)cc1OC	100337939	STTWWWWCCQJPPC-KPURRNSFSA-N	543.624	3.827	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccc(OC)c1OC)N(C[C@@H]1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1	100416423	MSIMMPOEJAOHQA-UQBPGWFLSA-N	544.649	3.773	0	40	KHAB	
COC(=O)C1=c2s/c(=C/c3ccccc3)c(=O)n2C(N)=C(c2nc3ccccc3s2)[C@H]1c1ccccc1	100694348	LBMMBLHHCXPUHB-QEQIRTOISA-N	523.639	3.754	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1cccc(OC)c1	111469342	BYPWJPVWSVUBJN-KLKBWYFJSA-N	540.597	3.673	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	222523113	VDTKLDRSVNVQSH-QHCPKHFHSA-N	524.083	3.837	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222581389	RNCDJOMCEFAXAG-RCZVLFRGSA-N	501.693	3.834	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222774350	YIUCCUIGSTYAMA-NDEPHWFRSA-N	568.715	3.851	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	222882623	LOJNOVMUXVTNKV-HSZRJFAPSA-N	507.656	3.705	0	40	KHAB	
C[C@H](C(=O)NCCc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222889488	IRRIRFYABACTRS-JOCHJYFZSA-N	551.684	3.975	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	222980205	QWCNXZVDLWVUIU-SFHVURJKSA-N	512.047	3.887	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223089206	PFDKZBWJRNCLTF-NRFANRHFSA-N	547.718	3.972	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223105269	LHPPXQQKBYQRQO-DLBZAZTESA-N	528.046	3.586	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223312905	USGQZHQUNKRUEG-KRWDZBQOSA-N	572.511	3.864	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	223463659	UXRJLNDDAISWTO-SANMLTNESA-N	507.656	3.786	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223682550	YUJCEGJAKSGORL-RUZDIDTESA-N	515.676	3.687	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	224312042	HQZNBUWAHFCPNZ-LJQANCHMSA-N	604.578	3.515	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224319714	VOOPPEGGHKQVRP-HHHXNRCGSA-N	539.673	3.921	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224571011	MTYJILGBVMFILF-DEOSSOPVSA-N	501.693	3.957	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	224861875	VAYGFPZCWHPGBK-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224899147	RHXVIUCUSIKHSQ-MRXNPFEDSA-N	542.485	3.906	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225620322	UYVGEFBARMCNLR-INIZCTEOSA-N	560.500	3.719	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225651236	NPSQSKZMJNZBBF-LAUBAEHRSA-N	542.073	3.976	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc2O1	226041456	AHZCBNVYRBCTMP-SANMLTNESA-N	536.650	3.812	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260904335	BLEMVUYXRKXWPY-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	260920401	GPRQNFRKBUZODH-JPYJTQIMSA-N	524.083	3.837	0	40	KHAB	
Cc1ccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC[C@@H]2CCCO2)cc1C	408577438	OSIAHHVXMGWOQR-IBGZPJMESA-N	513.392	3.638	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408908834	SJYNJLAXRVRKBA-XOYGFPHKSA-N	587.492	3.977	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408956226	ZENGXBQRMKGHPM-KKGUTSHJSA-N	577.840	3.561	0	40	KHAB	
CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1OC)C(C(=O)N(CC)CC)=C(C)N=2	409107119	VDDNHPZHWBOCBG-QXHVWWCLSA-N	505.640	3.511	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(I)c2)C1=O)N1CCOCC1	409130820	NNLLKAUITHSLCV-UDWIEESQSA-N	582.391	3.904	0	40	KHAB	
CCOC(=O)COc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OCC	409386905	OMPJTOJXDZHBRA-ODLFYWEKSA-N	555.447	3.839	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OCC	409388192	UVVBGXJGZBXXJH-PDGQHHTCSA-N	602.447	3.681	0	40	KHAB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1cc(NC(C)=O)ccc1OC	575426550	VMAULVDTAWDMNU-MEKGRNQZSA-N	784.935	3.868	0	40	KHAB	
CCc1nccn1CCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)cc1OC	585281492	KDKFCABKHUUFCG-BDYUSTAISA-N	516.038	3.563	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NC2CCCCC2)CCC(=O)N[C@@H](Cc2ccccc2)C1=O	1615157257	JZDXGOLWFHSZTJ-NSOVKSMOSA-N	576.738	3.763	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc3ccccc3cc2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1	1516576	TYADRTJNOAUQLM-UHFFFAOYSA-N	580.688	3.845	0	40	KHAB	
O=C(N[C@H](CSCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1	4914459	SZPVITTWZIPPKT-BJKOFHAPSA-N	508.596	3.733	0	40	KHAB	
O=S(=O)(c1cccc(Cl)c1)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1	6161918	IQMGWRRSCITUOH-HNNXBMFYSA-N	519.414	3.850	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1	7061078	YKOYYUGGAHGKIK-RUZDIDTESA-N	518.549	3.914	0	40	KHAB	
COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccc(OC)c2)cc1	8592005	SVZBWZRRKWLTHG-XMMPIXPASA-N	517.538	3.857	0	40	KHAB	
CCOC(=O)C1=C(NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)Nc2ccccc2N=C1C	13140369	GEXKXWIHCSGQOV-UHFFFAOYSA-N	518.595	3.888	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccccc4)N[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1	15958857	UUIUYODJCQVIOQ-KYALDGGBSA-N	501.970	3.825	0	40	KHAB	biogenic
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccc(OC)c(OC)c2)cc1C	22268194	DKEULSJEMFHNEI-DEOSSOPVSA-N	526.655	3.659	0	40	KHAB	
COc1ccc(CCN2C[C@H](C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)cc1OC	38145828	SZPJMAFXAYATIJ-MRXNPFEDSA-N	541.954	3.864	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	100290306	NRCBGSTWDQFFPV-WIOPSUGQSA-N	534.617	3.606	0	40	KHAB	
C[C@@]1(C2=NO[C@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@H]23)NC(=O)N(c2ccc(Cl)cc2Cl)N1	100913203	PBCOIJSATMQQKO-PDSXEYIOSA-N	606.776	3.663	0	40	KHAB	
Cc1cccc(C)c1N1C(=O)[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccccc2)C1=O	102000120	ONHOSMOWWQDRKT-RELGLDOUSA-N	506.566	3.975	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc4ccccc4oc3=O)ccc2N2CCOCC2)cc1	102961334	KKSZYWMBAXXGKT-UHFFFAOYSA-N	535.578	3.691	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	222408922	MHLQZSGNILJKPZ-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223149337	ATNHSQZUWZIZNG-AREMUKBSSA-N	525.646	3.676	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223236504	VKYDSIZDZHAZGO-ZWKOTPCHSA-N	571.513	3.533	0	40	KHAB	
COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223374026	FKBDGHZBRILONP-MHZLTWQESA-N	558.100	3.634	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	223507776	JOXLYCLZKMEKSK-QFIPXVFZSA-N	517.692	3.883	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223804220	KPYFQFKUGSWGMF-QFIPXVFZSA-N	554.109	3.847	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224007013	SZDJWALVDDELAX-DEOSSOPVSA-N	517.692	3.802	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1	224230941	AYKOZQQLISJQMA-NRFANRHFSA-N	537.126	3.759	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224303433	OGHIQUBCWNUQDJ-MHZLTWQESA-N	585.698	3.775	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	224571158	FENODXQSWMMKDI-XMMPIXPASA-N	511.644	3.558	0	40	KHAB	
COC(=O)c1cc(NC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccc(C)cc3)c2)cc(C(=O)OC)c1	224785659	XCCXYUQWFVRAJO-UHFFFAOYSA-N	540.594	3.650	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224935711	KOCABMOODQWKCL-INIZCTEOSA-N	558.484	3.822	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1OC	225536419	YCNONRRPLQMVTO-OAQYLSRUSA-N	569.655	3.855	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225566870	ASKFRQXHQPEYPX-NZQKXSOJSA-N	533.691	3.500	0	40	KHAB	
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1	245190535	OGWKCGZFUXNPDA-FQWHORIBSA-N	824.972	3.518	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	261032964	XMTGPWDEMOWUIU-IRXDYDNUSA-N	528.046	3.586	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(OC)c(Cl)c3)S(C)(=O)=O)cc2)c(OC)c1	408711348	KTMSEFKUWIDSIJ-MRXNPFEDSA-N	598.099	3.960	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408828884	OEDULLONEHZOCB-FJWZAKCXSA-N	543.041	3.953	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408834293	VPPLVTSKYYPNOM-BLJGQIRFSA-N	676.529	3.662	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c2=O)=N1	409035068	IVRPJJQLVVVQPF-PETIARSGSA-N	547.416	3.569	0	40	KHAB	
CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cc(OC)ccc1OC)C(C(=O)N(CC)CC)=C(C)N=2	409097188	NDZVLIAESCISPC-OCEWKHMESA-N	535.666	3.520	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409100993	OEIUFTFSZQGEHL-QEYQTOMISA-N	527.646	3.971	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(=O)(=O)c2ccccc2)cc1OC	409116209	OTSVQGGFRZNMCX-UHFFFAOYSA-N	530.046	3.901	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1Br	409127273	QLCPEHMMTOBFOJ-MDWZMJQESA-N	523.199	3.836	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409182787	OJPPWXSOPAVTBF-UHFFFAOYSA-N	583.663	3.791	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O)N1CCN(c2ccccc2)CC1	409199179	HJWNAXZJOAROHF-LDADJPATSA-N	675.286	3.987	0	40	KHAB	
CCCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O	409221641	UDBDXURWDOOBQE-LICLKQGHSA-N	506.328	3.917	0	40	KHAB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccc(OC)c3O[C@H](C)C(=O)O)C2=O)cc1	409229090	JRBKZPJGEKBKFQ-VCRXTVNUSA-N	500.529	3.621	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)Nc2cccc(I)c2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409381015	QTXQSKZERJDJOW-IZZNHLLZSA-N	735.436	3.633	0	40	KHAB	
O=C(CCN1CCN(c2ccccn2)CC1)N1CCN(Cc2ccccc2)CCCNc2ccccc2C1	643553610	BPYHFVCSZHQTID-UHFFFAOYSA-N	512.702	3.940	0	40	KHAB	
CC(=O)N1CCCN(C(C)C)CCN(C(=O)CCN2CCN(c3ccccn3)CC2)Cc2ccc(Cl)cc21	643565283	FTPXIEDHKVRWSP-UHFFFAOYSA-N	541.140	3.743	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCc2c(C)nn(C)c2C)Cc2ccc(Cl)cc21	643566744	YCSSXSCPLMPXGJ-UHFFFAOYSA-N	518.102	3.745	0	40	KHAB	
COc1c2c(cc3c1[C@H](c1c(O)n(-c4cccc(C(F)(F)F)c4)c(S)nc1=O)N(C)CC3)OCO2	1322149	YPPBUSDEFOZDFN-QGZVFWFLSA-N	507.490	3.560	0	40	KHAB	biogenic
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(C)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O	1374794	LZBUPRJXTXVBKO-DEOSSOPVSA-N	504.591	3.548	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC	2938245	UFIUSKGSSHFIPT-JOCHJYFZSA-N	503.020	3.606	0	40	KHAB	
O=C(NC1CCCC1)[C@@H](c1ccncc1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	6445305	VXARKCVNWNESKJ-XMMPIXPASA-N	519.993	3.810	0	40	KHAB	
CCC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(F)c1	6501416	NBYVETMCELIRHW-JOCHJYFZSA-N	524.597	3.757	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1cccnc1)C(=O)CSc1nc(C)cc(C)n1	8694480	HBHICVIGLLOECX-VWLOTQADSA-N	534.686	3.863	0	40	KHAB	
Cn1c(=O)c2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc(-c3cccs3)nc2n(C)c1=O	9411541	VKJZVUDJLFLMRI-UHFFFAOYSA-N	507.519	3.505	0	40	KHAB	
Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)S(C)(=O)=O)c1	14398497	CAEGKZBBCJVGHR-UHFFFAOYSA-N	522.674	3.746	0	40	KHAB	
Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1	19940580	FNPPGTJZDZFUDV-HHHXNRCGSA-N	509.589	3.922	0	40	KHAB	
COc1ccc(CNC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1OC	20459626	DVTIBOXLXBOUDV-UHFFFAOYSA-N	519.417	3.978	0	40	KHAB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)COc2ccc(Cl)cc2)c(OC)c1	26964929	NJESBWPMYDEXJZ-UHFFFAOYSA-N	515.946	3.914	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	49626495	TWRQYHXJMWFTIE-JZRHZWBPSA-N	593.883	3.937	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2	70705159	FJMKGXIUJXDRSC-ZCTJEENXSA-N	554.990	3.760	0	40	KHAB	biogenic
CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccc(F)cc2)s1	97961665	XVMSAKRWKLALLH-UHFFFAOYSA-N	519.609	3.624	0	40	KHAB	
COc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)o2)cc(OC)c1OC	97963813	WZVSAEPNUFTCIY-HOTGVXAUSA-N	530.603	3.681	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@H]1c1cccs1	100185773	XFCHWTLWDHREID-YJADQXIJSA-N	534.615	3.906	0	40	KHAB	
COc1cc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccn2C)ccc1-n1cnnn1	100334218	WPAZXJBFXQNMAF-SANMLTNESA-N	533.658	3.837	0	40	KHAB	
CCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1cccc(OC)c1	100337741	KKCDZWMAFUXQME-MUAVYFROSA-N	543.624	3.908	0	40	KHAB	
CCOC(=O)C1=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H](c2ccc(C(C)C)cc2)C(C(=O)OC)=C1N	101670961	PPNAOLSMVGLAHR-IDGUORLLSA-N	546.689	3.688	0	40	KHAB	
COCCOC(=O)c1c(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)sc(C(N)=O)c1C	103065657	UVKPZQRFOXIFMO-UHFFFAOYSA-N	524.671	3.666	0	40	KHAB	
CCCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc1OCC	106751656	ZAPWIUYOHTYUAH-ZROIWOOFSA-N	505.330	3.688	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C(F)(F)F)ccc3Cl)S(C)(=O)=O)cc2)n1	139683505	YYEOPSQRMPUDLJ-UHFFFAOYSA-N	592.021	3.971	0	40	KHAB	
O=C(COC(=O)c1ccc(N2C(=O)C[C@@H](SC(=S)N3CCN(Cc4ccccc4)CC3)C2=O)cc1)c1ccc2c(c1)OCO2	150483966	XOKIKAPLAWHVFZ-MUUNZHRXSA-N	631.732	3.923	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(C)cc2)cc1	222884791	JIGMDMRPYIKEHP-QHCPKHFHSA-N	537.682	3.795	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	222893905	PIBAMUQTMKWOSW-QHCPKHFHSA-N	567.708	3.722	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223114625	PSIBBUNDPBHZBT-KRWDZBQOSA-N	512.047	3.620	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223177200	RTUUKGNHGNEKTR-LJQANCHMSA-N	552.093	3.601	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223195131	RVSVONURHXPRBI-HHHXNRCGSA-N	537.682	3.546	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223269960	SVDLYYKFESXRHN-NRFANRHFSA-N	543.517	3.776	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC)c2ccccc2)cc1	223436968	BPJKDTSGOPVCRN-MHZLTWQESA-N	553.681	3.843	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223749895	DADCUUIFFMGORO-MHZLTWQESA-N	551.709	3.854	0	40	KHAB	
COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccccc2CN2CCCC2=O)cc1OC	223840243	ZZMQDPLUTPLIGU-KQWNVCNZSA-N	519.623	3.975	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2ccc(Cl)cc2)cc1OC	223907551	RBHDXLXEJQRLPJ-UHFFFAOYSA-N	522.982	3.887	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224604071	WARGTKKOOJNYTD-VJGNERBWSA-N	531.653	3.503	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	224636294	IXOWXJNSPIAOSQ-QFIPXVFZSA-N	553.681	3.843	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224691363	RSPCUTPAHBXAJB-QHCPKHFHSA-N	566.120	3.847	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2CN2CCCC2)c2ccccc2OC)cc1	224770048	CPQDAYCGGOHSPQ-UHFFFAOYSA-N	523.655	3.811	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224905260	XNNVASGPFMNTNE-QHCPKHFHSA-N	524.083	3.549	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)CN(c3cc(OC)ccc3OC)S(=O)(=O)c3ccc(OC)c(OC)c3)ccc21	225088704	HESYHICUTHODEL-UHFFFAOYSA-N	587.676	3.951	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	225241066	LGILTVKWFQAKSA-LJQANCHMSA-N	538.508	3.857	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225402257	ARGWIQNFCYVBCJ-QHCPKHFHSA-N	524.083	3.757	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	225417323	RTRCEPHPBPDNON-VWLOTQADSA-N	517.692	3.883	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	225419894	DTAONEHGPWMUMA-IBGZPJMESA-N	515.582	3.632	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	225688523	LJMXMZGGUPRSRU-KRWDZBQOSA-N	514.475	3.744	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225698584	BROHQSXBUJHVAK-IBGZPJMESA-N	538.508	3.713	0	40	KHAB	
O=c1sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2n1Cc1ccc(Cl)cc1	225785207	JUVWXOMOKNACSR-UHFFFAOYSA-N	580.109	3.586	0	40	KHAB	
O=C(O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1cccs1	245236539	UECRIQBKZVVKJB-GXFITVMTSA-N	504.655	3.616	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	260968322	MBTQKKMYTVVLNY-VXKWHMMOSA-N	517.692	3.882	0	40	KHAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)cc(C(=O)OC)c1	408584229	NFEKLZHTMDVXFN-UHFFFAOYSA-N	558.996	3.682	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc(C(=O)OC)c1	408608090	KLXLTXRJYTXMNT-UHFFFAOYSA-N	523.007	3.875	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)cc1	408650124	APTOQKHSUOHFSZ-VWLOTQADSA-N	571.630	3.693	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O)Nc1ccc(Br)cc1	408959906	ABSQWBWRSSXKOW-XKZIYDEJSA-N	583.464	3.938	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1cccc(OC)c1	408999755	XPFYEVPNGKVKCM-ZYSRDMNZSA-N	554.624	3.870	0	40	KHAB	
CC1=NN(c2ccccc2)C(=O)[C@H]1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)Nc1ccccc1)=C(C)N=2	409022690	PJQRZZKIKNNBAE-OCFDGFBPSA-N	547.640	3.865	0	40	KHAB	
CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(N)=O)c(OCC)c3)C2=O)ccc1Cl	409207773	ZSEZACNNSJLXEF-NHDPSOOVSA-N	576.027	3.845	0	40	KHAB	
CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1	409360657	BSPBVPWFNRMPTP-UHFFFAOYSA-N	521.384	3.815	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Br)c(OCC(=O)O)c(OC)c3)C2=O)o1	409387886	XWJKQMQJEHVITP-VIZOYTHASA-N	526.317	3.537	0	40	KHAB	
CC(C)(CNC(=O)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2COc2ccccc2C(=O)N1)c1ccc(F)cc1	643567246	WLCKIGRFNKRHQB-FGUUHEIUSA-N	614.718	3.519	0	40	KHAB	
O=C(c1ccc2cc[nH]c2c1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643577794	GDUYQABZFACOCN-WUFINQPMSA-N	533.669	3.732	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC3CCCCC3)c3ccco3)n2)o1	888340	PIMSQMCHPWBMRL-AREMUKBSSA-N	546.584	3.782	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1cccs1	2315379	SDIHIJLDQSRKDT-WLJFKGHSSA-N	520.588	3.818	0	40	KHAB	
O=C(C[C@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(F)cc3)N2C1=O)NCc1cccs1	2967759	GRSSWPUFWQKXRH-HXUWFJFHSA-N	521.599	3.924	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC(C)(C)C)c2ccc(OC)c(O)c2)cc1	6074415	YXJSKZQRUKLKQB-AREMUKBSSA-N	517.586	3.843	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)cc2c1	6133979	QLIXTRLLOHZKEE-YWEHKCAJSA-N	543.672	3.621	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1	7059638	UREFNHLDXUKOSK-HSZRJFAPSA-N	521.643	3.665	0	40	KHAB	
O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C1CCN(S(=O)(=O)c2cccs2)CC1	14357535	TUIZYDHBNZKNJI-UHFFFAOYSA-N	503.568	3.643	0	40	KHAB	
CN(c1cccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1)S(C)(=O)=O	14398127	FILQBOWXWSOHAG-UHFFFAOYSA-N	508.449	3.574	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1	20006024	VZCSWGHTNYBIAZ-QHCPKHFHSA-N	503.020	3.606	0	40	KHAB	
COc1ccc(CCNC(=O)CCCCCn2c(SCC(=O)Nc3cc(C)[nH]n3)nc3cc4c(cc3c2=O)OCO4)cc1OC	29748874	TZYJDQNXVNGCHH-UHFFFAOYSA-N	636.731	3.824	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)C2CCCCC2)cc1Cl	59837970	ILMMKEKPDQQWDR-UHFFFAOYSA-N	584.160	3.773	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2	70706172	IWQPULVMROQYLD-QXQHHZKDSA-N	554.990	3.713	0	40	KHAB	biogenic
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](CC(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712270	AVFBKEMEDHVKBB-JPUNLMIZSA-N	520.589	3.775	0	40	KHAB	biogenic
CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)cc2)C(C(=O)OCC)=C(C)N=3)cc1	97946176	MJKCANXUBLHNSI-ASSGYOTOSA-N	534.634	3.903	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(C2C(C(=O)OCC)=C(C)NC(C)=C2C(=O)OCC)cc1OC	98043773	IHBWYEHOFHUJIQ-UHFFFAOYSA-N	540.407	3.761	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NCc4ccc(OC)cc4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100432166	YKFDGNKSRMIKDO-XYHMQKDISA-N	587.717	3.552	0	40	KHAB	
Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCCN4CCN(c5cccc(C)c5C)CC4)nnc23)cc1	101036600	USCJLILFUIMTBE-UHFFFAOYSA-N	577.733	3.889	0	40	KHAB	
CC[C@H](C)NC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccccc3Cl)cc2)c(=O)c2ccccc21	101331869	VVWBYEALQFPYAU-IBGZPJMESA-N	533.028	3.710	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2Cl)c(=O)n(-c2ccccc2)n1C	102255356	WUJZSBVAHAUEAK-UHFFFAOYSA-N	555.012	3.597	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	108495105	RBBXITPXXAHBSM-OWXSRONMSA-N	506.624	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(I)c3O)c(=O)n2[C@@H]1c1ccccc1OC	163983963	FZRJTEUFLFRPSI-ACEGTKJHSA-N	655.308	3.880	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	222611606	GLUXJBHJUJXTSX-XMMPIXPASA-N	576.488	3.740	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222676939	MNSYGLMMYXIDQW-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222723654	OUBMKVRLUSFCMF-MRXNPFEDSA-N	522.454	3.930	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223185156	KUTIOFWHOIPPBW-QGZVFWFLSA-N	514.475	3.948	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223383238	KIYIANPVJFZTEH-OAQYLSRUSA-N	512.047	3.967	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)cc1	223508849	UPEJIANJFXEGKI-DHUJRADRSA-N	687.771	3.910	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223554985	VDQWSRVFVDNKDJ-QFIPXVFZSA-N	517.692	3.618	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223718884	DWTLXWRTYLGEQH-HSZRJFAPSA-N	533.691	3.502	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223868034	ZGQQIKMTPXQJRW-FQEVSTJZSA-N	587.645	3.875	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224024546	ZGNFNRUNSKXWLF-SFHVURJKSA-N	522.067	3.591	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224110418	KTRDPNUPIAUOGX-QGZVFWFLSA-N	571.513	3.533	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224214183	QIXZTBKZLICWDL-DEOSSOPVSA-N	545.702	3.644	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224417502	NYLWNXQTQSQRMJ-FQEVSTJZSA-N	518.438	3.842	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224645814	BUVCRUAONIGUQM-XMMPIXPASA-N	501.693	3.957	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224753851	HVLIYEDBDJFCGC-NRFANRHFSA-N	556.498	3.934	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224784180	XPMPRZWPGHQZPM-GOSISDBHSA-N	532.062	3.741	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224938196	ZCHIRRGYADVAHH-VWLOTQADSA-N	575.728	3.592	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	225137978	DYDFDKNQPGDGHH-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1NS(C)(=O)=O	225472094	KHWGFXDRBBLNRN-RPWUZVMVSA-N	520.640	3.825	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NCCc3ccc(OC)c(OC)c3)CC2)cc1	225497946	USADZNRAURICIY-UHFFFAOYSA-N	581.691	3.724	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	260873409	FYBYXRJJOCHEPL-HSZRJFAPSA-N	517.692	3.739	0	40	KHAB	
Cc1cccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)CC2)c1C	408594234	PGQVKPPAVYNKTD-HXUWFJFHSA-N	520.493	3.815	0	40	KHAB	
CCNS(=O)(=O)c1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1OCC	408700267	CCNAOCJFUUIOBC-UHFFFAOYSA-N	507.656	3.931	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408821998	AYCADHJTPHSJFE-GXPYYPFNSA-N	662.502	3.573	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)C)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034050	GKUCAJNOBFGNPB-GWXSLXSZSA-N	594.686	3.536	0	40	KHAB	
CCOC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC	409097697	JCCQMBUIIRYUQF-VXLYETTFSA-N	560.401	3.630	0	40	KHAB	
CC(C)CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccc(Br)cc23)C1=O	409123079	DPIFPUDTDHAPRH-OCKHKDLRSA-N	506.422	3.955	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	409146380	TYIGETBGLKGNGD-VFJWVMJUSA-N	616.921	3.960	0	40	KHAB	
O=C(c1cccc2cc[nH]c12)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578141	NJFWPFQOBXHHDO-RRPNLBNLSA-N	533.669	3.732	0	40	KHAB	
Cc1c(F)cccc1NC(=O)CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3	2037879433	WKRFNFMGSAWTFF-OYFGVDPJSA-N	576.713	3.754	0	40	KHAB	
CC(C)CNS(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)cc1Cl	3304169	ZKEYOZGVJNMWNE-UHFFFAOYSA-N	528.458	3.614	0	40	KHAB	
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)c2C(N)=O)C1	3409093	WZXPRMJFPWZIPE-MRXNPFEDSA-N	541.651	3.592	0	40	KHAB	
O=C(NS(=O)(=O)c1ccccc1C(F)(F)F)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	3771030	NFJDWLFPKOOQAZ-UHFFFAOYSA-N	516.851	3.993	0	40	KHAB	
O=C(COC(=O)[C@@H](CCCCN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)c1ccc(Br)cc1	4157444	GKANYFALVRAENL-ZXUKWVLQSA-N	639.543	3.776	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(CCc1ccccc1)Cc1cccs1	6239196	GDNKIPHUHXOHJC-SANMLTNESA-N	544.637	3.786	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2)cc1	6601263	OJYGFUKDYHKTEU-NRFANRHFSA-N	525.631	3.534	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCc1ccccc1)c1ccc(OC)c(OC)c1	6631388	KPIVNVKSSBOIIY-SANMLTNESA-N	589.674	3.945	0	40	KHAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCC1)c1ccc(OC)cc1	6860614	ZJNOJWHYVQZIDG-QHCPKHFHSA-N	521.643	3.842	0	40	KHAB	
CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3cc(OC)c(OC)c(OC)c3)scc12	9381316	ITZHTNLVRDDOMY-UHFFFAOYSA-N	509.540	3.902	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	12481184	ARFRKCQFPYVCEP-NBGIEHNGSA-N	507.591	3.697	0	40	KHAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)c1	12498166	IRBKEEDBBXODOK-UHFFFAOYSA-N	500.960	3.617	0	40	KHAB	
CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1	12526460	GZQLCHVPTZLZDM-UHFFFAOYSA-N	509.584	3.799	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12	12889214	DJHDQVLTJNRSES-VYRLLOQTSA-N	504.656	3.790	0	40	KHAB	biogenic
COc1cccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1OC	13029278	OTEJDNZJCKWPGZ-XMMPIXPASA-N	505.575	3.726	0	40	KHAB	
COC(=O)c1c(N[C@](NC(=O)c2ccccc2OC)(C(=O)OC)C(F)(F)F)sc2c1CCCC2	15304123	VBBUPVBNMLIWMB-OAQYLSRUSA-N	500.495	3.696	0	40	KHAB	
C[C@@H](c1nc(N2CCOCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1	22053322	BVDPCYXVBAWXLL-NRFANRHFSA-N	523.703	3.831	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C	22247422	FDFWCPKMCXYCST-SANMLTNESA-N	525.646	3.771	0	40	KHAB	
COc1ccc(-c2noc(-c3cc4ccccc4o/c3=N\NS(=O)(=O)c3ccc(OC)c(OC)c3)n2)cc1	33358680	CXLVAKBWIOSITF-SGEDCAFJSA-N	534.550	3.970	0	40	KHAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccccc1Sc1ccccc1	34853957	MPZWSGNBQQSDMN-UHFFFAOYSA-N	525.652	3.554	0	40	KHAB	
CCOc1ccc(CN2CCN(C[C@H](O)COc3ccc(OC[C@@H](O)CN4CCN(Cc5ccc(OCC)cc5)CC4)cc3)CC2)cc1	49918145	WNUCKYJPYJTWOD-HEVIKAOCSA-N	662.872	3.599	0	40	KHAB	
CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2Cl)CC1	59331703	KYEUFUVTWFNQMG-UHFFFAOYSA-N	521.039	3.551	0	40	KHAB	
COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc2ccccc12	71788432	QYBJEDHFUWYTQH-UIOOFZCWSA-N	576.698	3.876	0	40	KHAB	
COc1cc2[nH]c(=O)c(CNc3ccc(N4CCN(c5ccccn5)CC4)cc3)cc2c(OC)c1OC	72336298	BSMBEOBFZWSFLR-UHFFFAOYSA-N	501.587	3.888	0	40	KHAB	
CS(=O)(=O)c1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)ccc1Cl	89490019	DAHGLHWRNITUAK-UHFFFAOYSA-N	525.092	3.938	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1Br	97958145	URBZTQYACUTTJK-ARLGEPFESA-N	629.529	3.900	0	40	KHAB	
CCCOC(=O)c1c(NC(=S)N2CCN(c3ncc4c(=O)c(C(=O)O)cn(CC)c4n3)CC2)sc2c1CC[C@H](C)C2	98008171	KOEYSCYLDVVSGU-INIZCTEOSA-N	598.751	3.782	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1	100336852	SSFCJBAHSMXMMD-NEKDWFFYSA-N	531.588	3.644	0	40	KHAB	
O=C(Nc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	100525993	AXRWVEQNHQPOTR-JWSLSXSTSA-N	519.557	3.562	0	40	KHAB	
CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@H]([C@H]4C(=O)N(CC(=O)Nc5cccc(C(F)(F)F)c5)C(=O)[C@H]34)[C@@H]21	101175247	PQHQDFWODJHZDU-HIJXCTSPSA-N	537.585	3.713	0	40	KHAB	
CCc1cccc2c1NC(=O)[C@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	101391477	UUTVXPBLASTPMZ-VVPNKDTJSA-N	548.599	3.669	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222535852	FYCJNNDVKWKCPZ-SANMLTNESA-N	543.636	3.897	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	222789785	MKLLZEGGUBSBRQ-LLGFUMIMSA-N	508.446	3.967	0	40	KHAB	
O=C(NCCCO)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223023545	APZQVLBTYAZLBF-SSEXGKCCSA-N	577.747	3.542	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223401226	UESDNXICIXXYKE-SANMLTNESA-N	544.073	3.626	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223643871	VZLGTERWRHXANM-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223688957	BDCDNAXDNOVTCP-QHCPKHFHSA-N	501.693	3.834	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	223744515	BJNQXCVYGHGAMY-GOSISDBHSA-N	502.036	3.813	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223812061	LKUNVHBZPIIKRF-QFIPXVFZSA-N	512.047	3.969	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223851732	PTGIFNLCPOXNKG-CQSZACIVSA-N	550.892	3.975	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223877700	DIMWQJMLBKPDCF-KRWDZBQOSA-N	510.031	3.721	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C	224139180	CBQIJZIKJWQWFG-QFIPXVFZSA-N	545.702	3.502	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224176861	BFBKSQBYRZNEPB-HSZRJFAPSA-N	509.619	3.763	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	224540317	XNRCLWVKFFIEDC-XMMPIXPASA-N	515.676	3.636	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(=O)(=O)c2ccccc2)c1	224594202	VICCVRTVQVKLSE-UHFFFAOYSA-N	523.655	3.811	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224627502	XJEBWLCFSXKRQE-INIZCTEOSA-N	591.899	3.653	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	224636677	RAEMYIBCTABVAO-OAQYLSRUSA-N	511.619	3.965	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC	224769678	IDCCXNYQYUFMOB-IBGZPJMESA-N	566.120	3.989	0	40	KHAB	
COCc1cccc(NC(=O)CCCN(c2ccc(I)cc2C)S(C)(=O)=O)c1	224836199	APBXGKNBJVONPI-UHFFFAOYSA-N	516.401	3.931	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225023145	DMEUHKOZVYXDCK-XMMPIXPASA-N	521.630	3.987	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225243717	PREHCYDFTPHEIW-JOCHJYFZSA-N	552.093	3.949	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225452746	ALZKWOXLBFAJSD-LEWJYISDSA-N	505.656	3.746	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)CC2)c1	225924679	MOOAYPYRIFSNKU-MUUNZHRXSA-N	561.704	3.857	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCNc3ccnc4cc(Cl)ccc34)CC2)cc1	226075099	BJSYDVJGMCZASG-UHFFFAOYSA-N	517.051	3.916	0	40	KHAB	
COc1cc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC	247920748	OGIRBWABCVNBEI-USWVPUSVSA-N	557.578	3.866	0	40	KHAB	
O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2ccc(F)c(F)c2)C1)N1CCOCC1	257310662	UFZWJGNGCIWJRE-DEOSSOPVSA-N	529.005	3.717	0	40	KHAB	
CC(C)N1CCC(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)CC1	257326328	WWUYFAITVWOIIQ-UHFFFAOYSA-N	519.130	3.612	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC)c2ccc(C)cc2)cc1	260759253	OBHREJQPOXTJIF-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260881531	NVVQTNUMDMZKMX-GOSISDBHSA-N	538.508	3.719	0	40	KHAB	
COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccccc4OC)cc3)C2)cc1	408664500	QPWGUDHFIGPBGR-LJQANCHMSA-N	518.522	3.809	0	40	KHAB	
CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Br)cc4)c3)C(=O)[C@@H]21	408684083	JKMJTLOBTVTQFI-YWASFDNLSA-N	509.356	3.946	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC)c(OC)c3)c(=O)n2[C@@H]1c1cccs1	408767727	GQLCJWRUWJTOMK-JKALPCAWSA-N	519.044	3.921	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1cccc(OC)c1	408992578	SMQHWTFDHJVWJT-LANDENDNSA-N	529.618	3.603	0	40	KHAB	
CCCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cccc(OC)c1OCC)C(C(=O)OCCOC)=C(C)N=2	409015861	OZUCBCIJSKRXHK-INZJWMLVSA-N	566.676	3.621	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n2[C@H]1c1ccccc1OC	409097746	NKRKZRJQRUXJGF-ASSGYOTOSA-N	519.667	3.899	0	40	KHAB	
COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1I	409238165	LWGKYSQLTDMEQZ-OQLLNIDSSA-N	560.129	3.997	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC	409264709	RHWJHQMGGLSYOC-YBFXNURJSA-N	626.425	3.925	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)cc2Cl)n1C	409354907	ALQQOZKPGKVZTG-UHFFFAOYSA-N	508.387	3.569	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCc3c(C)n[nH]c3C)CCO2)C1=O	643556369	LHJKDTTXTPLYLQ-LJAQVGFWSA-N	510.679	3.991	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCCOc2ccccc2)NC(=O)c2ccccc2OCCCCCCNC(=O)[C@H](Cc2ccccc2)NC1=O	1615161904	XVRWFLWRUACFDG-AFEGWXKPSA-N	713.876	3.698	0	40	KHAB	
Cn1c(N)c(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(Br)cc2)c(=O)n(C)c1=O	3360365	KFWPAWGPEUJDGP-UHFFFAOYSA-N	583.512	3.949	0	40	KHAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(C)o2)cc1	6843604	FBZINQYROQLMTG-HSZRJFAPSA-N	517.611	3.993	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCc1c[nH]c2ccccc12	8878403	BTLYFLDWDSTVRK-QLXKLKPCSA-N	516.598	3.735	0	40	KHAB	biogenic
Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	9193723	RQEQWFBTWHXFPJ-UFHPHHKVSA-N	515.589	3.944	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc(F)c(Cl)c2)[C@H](C(=O)NC2CCCC2)c2ccco2)c1N	12703698	CYKROQAFADEGGK-SFHVURJKSA-N	505.959	3.657	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccccc1)Cc1cc2cc(OCC)ccc2[nH]c1=O	13494741	SQBKNIPVEBGCMJ-DEOSSOPVSA-N	504.591	3.630	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	19826034	SOZKBKQSSWKNFI-HHHXNRCGSA-N	527.629	3.574	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)/C=C2\SC(=O)N(CC(=O)Nc3nc4ccc(C)cc4s3)C2=O)cc1	59690801	FCACBVUKGLELPJ-WQRHYEAKSA-N	524.580	3.938	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4c5c(sc4n23)CN(C)CC5)cc1	97954188	FDWBXNKYGLVDHN-UHFFFAOYSA-N	532.651	3.822	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)cc2)cc1	100335270	DICYJGGDIJOXSN-SVEHJYQDSA-N	543.624	3.514	0	40	KHAB	
Cc1ccc(N2C(=O)[C@H]3[C@@H]([C@H](O)c4ccc(Cl)cc4)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	103504845	GOIXEKAKNYGVGJ-RIFZOBPSSA-N	501.970	3.615	0	40	KHAB	
CCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCN(C(=O)c3ccccc3)CC2)c1	104084922	STLVOACHLBELTR-UHFFFAOYSA-N	546.649	3.961	0	40	KHAB	
O=C(Nc1nonc1NC(=O)c1cccc(I)c1)c1cccc(I)c1	106511773	XBFMZDWIFOOJJF-UHFFFAOYSA-N	560.089	3.783	0	40	KHAB	
CCCCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	112247112	DOFKBXPCUIXNGS-AREMUKBSSA-N	541.695	3.732	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)c1	216002714	QVWUHJBNUJBQDY-JOCHJYFZSA-N	536.031	3.615	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O	222580304	LVGMFMIINFHQMB-RUZDIDTESA-N	501.558	3.588	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222650115	WZKOSRCXYIFNBY-DEOSSOPVSA-N	521.655	3.713	0	40	KHAB	
CCOCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222713055	SWMNCUWUOATWRX-JOCHJYFZSA-N	571.671	3.965	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222864789	ABRKIIVNMGJBBF-AREMUKBSSA-N	602.551	3.918	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223775242	OGNADHOJRQBVTO-HSZRJFAPSA-N	523.099	3.677	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224041727	MUFSKQWBCGGKCK-IBGZPJMESA-N	551.656	3.996	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H](c1ccccc1)c1cccc(C)c1	224206533	XTETVBADOZTELA-NDEPHWFRSA-N	508.640	3.863	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224542247	XCGKFXMHBOTDAY-SANMLTNESA-N	545.702	3.726	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224861593	CCRISPIMPLPPDB-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
CCN(CC(=O)Nc1ccc2c(c1)N(C(=O)c1ccc(OC)cc1)CC2)S(=O)(=O)c1cc(C)ccc1OC	226055573	LXDMPACSBXLMAK-UHFFFAOYSA-N	537.638	3.864	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	260952226	JZFBNGUBQASPLX-MOPGFXCFSA-N	538.508	3.856	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	260954147	UPLKWKPGJVZJET-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
NC(=O)C[C@H](C(=O)OCc1ccccc1)N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21	408648896	CTNJFSXFDLDPGZ-XYZPLQHNSA-N	549.410	3.567	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OC(C)=O)c4)c(=O)n32)c1	408766561	CZHSYORNTKHPIJ-BIWBSIMWSA-N	539.613	3.808	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1	408927617	YJCVCZOKWUPHLJ-UHFFFAOYSA-N	517.629	3.518	0	40	KHAB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=c1/sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N=2	409019214	QAHPVYXWUZDJCX-UYUXOBFHSA-N	549.052	3.831	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3O)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409089752	JWLAZVMCHQTLIO-KIHONOKQSA-N	603.491	3.682	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(Sc5ncccn5)o4)c(=O)n32)c1	409093821	ANKGLZKAKYZASC-CBIIRDDDSA-N	548.646	3.730	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)c2=O)=N1	409164187	DSSPNRALUQFWDB-LRUGRNCASA-N	684.609	3.587	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O)Nc1cccc2ccccc12	409276235	ZBXXVTPSSUQCFZ-LFVJCYFKSA-N	531.590	3.752	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc(OC)c1O	409328323	SEHIFQVQTNLUOG-CXUHLZMHSA-N	540.335	3.689	0	40	KHAB	
Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCCCN4C(=O)CN(C)C4=O)cc3)CC2)c(C)c1	585279562	DAZAKCIJANJTED-LJAQVGFWSA-N	509.647	3.762	0	40	KHAB	
COC(=O)C[C@H](c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O)c1c(-c2ccccc2)nc2sccn12	604418855	KZABCEZKFFHDLD-LJQANCHMSA-N	503.584	3.899	0	40	KHAB	
COc1cccc(CCCNC(=O)[C@@H]2CCC(=O)NC3(CCCCC3)C(=O)N[C@H](C(C)C)COc3ccccc3C(=O)N2)c1	643572141	QFNRDDSUSVUMRW-NSOVKSMOSA-N	606.764	3.675	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccccc2Cl)CC(=O)N[C@@H](CC(C)C)C1=O	643913414	WHBLXUXIPBWOCA-DQEYMECFSA-N	571.118	3.697	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(C)c3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1	903873	UKOYVQSNFPVODM-SHQCIBLASA-N	528.613	3.928	0	40	KHAB	
CCOc1cc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(OC)cc2)c(OCC)cc1-n1cnnn1	1325366	BZGITWHAESYTBW-VWLOTQADSA-N	509.588	3.536	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(SC)cc1	2182221	RZPIPOUMOJPFJU-LJJBLSSYSA-N	510.637	3.537	0	40	KHAB	
CCC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccccc1C	6501426	FPHDOGXTKLDMDM-HSZRJFAPSA-N	520.634	3.926	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)cc1	6601661	MSTMZRVZXBHEFH-XMMPIXPASA-N	567.668	3.545	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)N(CC)C(=O)NCCCN(C)C)[C@@H](CC)C2)c1	8295696	XFBOISGDSSPOMI-SFTDATJTSA-N	517.671	3.643	0	40	KHAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1ccc(OC)c(OC)c1OC	13011274	HTMIBCMAAMNQAU-UHFFFAOYSA-N	506.621	3.558	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1OC)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13024077	ZBQZPZIHKOOSGF-IBVKSMDESA-N	523.634	3.502	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	13031330	FWKQLEVJTRLGFP-AREMUKBSSA-N	503.559	3.685	0	40	KHAB	
C[C@@]1(CN2CCCCC2)COc2c(I)cc(I)cc2C1=O	16578170	LUVOHNIKHKFDCP-MRXNPFEDSA-N	511.141	3.963	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)S(C)(=O)=O)cc1	59858082	WWOCUUBOHJMSFM-UHFFFAOYSA-N	538.047	3.944	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1	59883480	VYZDCDYTZQLDEB-UHFFFAOYSA-N	524.020	3.554	0	40	KHAB	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4cc5c(cc4s3)OCO5)cc2)C1	60209449	KACFGHGSLNBFIF-QGZVFWFLSA-N	530.672	3.654	0	40	KHAB	
CC(=O)Nc1ccc2nc(NC(=O)c3cc(Br)cc(S(C)(=O)=O)c3-n3ccnc3)sc2c1	97977247	QLRCDMVIJSKNGH-UHFFFAOYSA-N	534.417	3.859	0	40	KHAB	
O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccco3)cc21)Nc1ccc(F)cc1F	100019872	QUYPRMRXWQRZAJ-UHFFFAOYSA-N	530.487	3.592	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C(C)C)cc2)cc1	100290609	JINATXKAYNRDMI-XUZZJYLKSA-N	535.670	3.939	0	40	KHAB	
COc1ccc(OC)c([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)c1	100314248	VSQWKOBEMBLQPT-DEOSSOPVSA-N	551.669	3.905	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1cc(OC)ccc1OC)N1C=Cc3ccccc3[C@@H]21	101165333	FWMDFMYBTURCPH-XUJYPJAKSA-N	538.556	3.889	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(Cc3ccc(I)cc3)C2=O)ccc1OCC(=O)N1CCOCC1	106758256	ZZRGTMGCJMBTHA-BKUYFWCQSA-N	594.427	3.774	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	163767880	LMKBJFFGOAPIRA-QJWUKVPRSA-N	629.485	3.614	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(Cl)c1	215909305	OQMWEWSFFRYQFK-UHFFFAOYSA-N	580.084	3.731	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223467351	KXXXTOKFUJBMTR-AREMUKBSSA-N	525.646	3.676	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223812683	JUVZTEVEGZRPAM-HSZRJFAPSA-N	505.656	3.932	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224337772	HBGAHZQAHTXBNT-HSZRJFAPSA-N	506.068	3.972	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224434304	YKQZKEKWFQSLGP-IBGZPJMESA-N	524.083	3.613	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224451574	GSLUIIYOJCUGIQ-FQEVSTJZSA-N	560.500	3.720	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224769986	AHSBKXUMEWASRR-QHCPKHFHSA-N	535.682	3.960	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1	225216337	KUZYCHTYLLJUBU-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	225566593	RHYIWXXSOHMRQG-GMAHTHKFSA-N	517.692	3.882	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(OC)c(OC)cc3Br)c(=O)n2[C@@H]1c1ccccc1OC	254302290	BWHCUOALWUJGGK-HSZRJFAPSA-N	573.465	3.587	0	40	KHAB	
COc1ccc(CN2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)cc1CO	257282233	OSZAEKBZPSCFPI-LJAQVGFWSA-N	530.109	3.975	0	40	KHAB	
CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)Cc3ccc(F)cc3)CC2)CC1	257320682	VYAMICUJFLNGOA-UHFFFAOYSA-N	502.030	3.874	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1	260728476	BPHPOINYORMPFO-UFHPHHKVSA-N	547.677	3.549	0	40	KHAB	
Cc1cccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260863485	CEBRJJTUEXOZCO-HSZRJFAPSA-N	501.693	3.773	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	260987084	PDZYKCRLKNFRBG-ROUUACIJSA-N	512.047	3.886	0	40	KHAB	
Cc1cc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)ccc1Br	408546532	UBBYSOVMDXVEHW-UHFFFAOYSA-N	552.472	3.963	0	40	KHAB	
Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1	408597806	YKKHHJZONHOYJF-MLOZSTENSA-N	503.668	3.742	0	40	KHAB	
COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1ccc(C)cc1	408630146	OGUNYVMITNFCNC-NRFANRHFSA-N	537.638	3.746	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)ccc1Br	408658862	RRLGRJGJWBUKSI-KRWDZBQOSA-N	517.376	3.858	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OCC	408739240	UMLQFWGXJNZVQI-SJJVXOANSA-N	536.650	3.993	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(F)cc1	408786822	WGRSRLRSSPCRKB-ZRELAVNMSA-N	559.413	3.625	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408821783	KFQJWFFXFTXPCP-CWJUKMOQSA-N	603.697	3.642	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408838179	SGTLTAYJRAWNQX-VLOXRPPESA-N	500.979	3.990	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(Br)c1OCC(=O)O	408875309	JGWGMDNHURLPSX-PXNMLYILSA-N	539.335	3.735	0	40	KHAB	
COC(=O)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	408979232	QHSAWXDFNVXZON-BIWBSIMWSA-N	569.639	3.678	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)OC)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034510	HIMCRWMZGBNAMY-VRMPQCFQSA-N	693.558	3.607	0	40	KHAB	
CCOc1cc(OCC)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br	409216332	HHQGXSRAQCJSRH-LICLKQGHSA-N	506.328	3.917	0	40	KHAB	
CCOc1cc(C(=S)N2CCN(C)CC2)cc(I)c1OCC(=O)Nc1cccc(C)c1	409268064	XYPJYPGOPKVSPE-UHFFFAOYSA-N	553.466	3.939	0	40	KHAB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2cccc(Cl)c2)ccc1OC(C)=O	409388114	UHNKHWABOFSHIC-CLJLJLNGSA-N	643.985	3.682	0	40	KHAB	
CC[C@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1I	409399950	MGLABBQNNJGYED-KPENOIPVSA-N	524.311	3.941	0	40	KHAB	
CCc1nccn1CCCOc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(F)cc3)C2)ccc1OC	585271804	KATFDBOQIYHXKT-PMERELPUSA-N	554.663	3.537	0	40	KHAB	
Cn1nccc1C(=O)N1CCCCC2(COc3cccnc3)CCN(CC2)C(=O)c2ccccc2OCC1	643580384	FPFSBYVZMRYOQO-UHFFFAOYSA-N	517.630	3.822	0	40	KHAB	
CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CN(C(=O)c3ccc(OC(F)(F)F)cc3)CCO2)CC1	2037905350	LNBOUKPMMWLZRY-RUZDIDTESA-N	555.981	3.693	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)N3CCN(C4CCCCC4)CC3)cc2c1	1382386	MVXJZMHNEKIXSB-AREMUKBSSA-N	501.635	3.758	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	2120538	CIGRVKKRJYAHLS-VLOXRPPESA-N	543.439	3.665	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@H]1c1ccc(F)cc1	2314351	RRFNZCKPSLNIEK-GJFKPFFXSA-N	546.576	3.984	0	40	KHAB	
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c(-c2ccccc2)n(C)c2ccccc12	3315225	UXPTVTYJRPWNES-SSOJOUAXSA-N	541.025	3.953	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c(C)c1	5941620	RORVKTBYRJHFSN-UHFFFAOYSA-N	501.630	3.915	0	40	KHAB	
CC(C)C(=O)NN1C(=O)[C@@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21	6133910	RZQXHMVPIJATAV-UOBYYGQQSA-N	518.205	3.579	0	40	KHAB	
O=C([C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	8454219	JTICGKFHMXUUSZ-JGCGQSQUSA-N	644.819	3.684	0	40	KHAB	
Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@H](Cc4ccccc4)C(=O)NCCCC(=O)O)c(C)c3cc12	8876189	KINPWTJGBZGWDP-HSZRJFAPSA-N	518.566	3.715	0	40	KHAB	biogenic
COc1ccccc1-n1c(CNC(=O)COc2ccccc2)nnc1SCC(=O)Nc1ccc(F)cc1	9404933	JMPJQKBRXNETTA-UHFFFAOYSA-N	521.574	3.841	0	40	KHAB	
COc1ccc(CNc2nc(NCc3ccc(OC)c(OC)c3)n(C(=O)c3cccnc3)n2)cc1OC	9948687	UKRLEFBUHFQCDT-UHFFFAOYSA-N	504.547	3.620	0	40	KHAB	
O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)Nc1cccc(C(F)(F)F)c1	12531782	BJIABNAHRLMAPT-UHFFFAOYSA-N	501.508	3.598	0	40	KHAB	
O=C1N=C(O)[C@@](Cc2cccs2)(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(=O)N1c1ccccc1	20112601	IXSOGNQHHMUEMT-VXLXPWSCSA-N	502.596	3.681	0	40	KHAB	biogenic
Cc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)c(C)c1	22281310	UJGSWOSMOLDUEB-HXUWFJFHSA-N	500.642	3.780	0	40	KHAB	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2CCCN21	35843281	PESJDMASHKWDJY-ZHSNQQFMSA-N	500.780	3.842	0	40	KHAB	
O=C(NCc1ccc(CN2CCCC2)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	44872410	DINDPCYWPZNFAQ-HHHXNRCGSA-N	505.640	3.696	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1Cl	59930217	ZATAWCCSTQKSBV-QHCPKHFHSA-N	575.039	3.840	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](CC(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712229	YTXRGEUFEWAHGI-VYCABWRCSA-N	562.626	3.943	0	40	KHAB	biogenic
COc1cc([C@@H](CC(=O)N2CCN(C)CC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc2c1OCCO2	97971860	ZEJDJMCHWAOSTK-OAQYLSRUSA-N	572.614	3.947	0	40	KHAB	biogenic
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)o1	97979469	BQPNRZARKQNWSS-FYWRMAATSA-N	534.594	3.886	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)CNC(=O)c2cccs2)cc1OC	100414492	RXNMVVAALXYCEA-SANMLTNESA-N	567.664	3.909	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1	100626393	JTFSFMUAOWGALF-RBJSKKJNSA-N	531.588	3.644	0	40	KHAB	
CC(C)[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(Cl)cc5)[C@H]34)[C@@H]2C1=O	100922451	FTAZALCRYXXPFA-OGPUOEQFSA-N	519.044	3.672	0	40	KHAB	
CCc1cccc2c1NC(=O)[C@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@@H]21	103515542	RHSPXIGVAZSTAE-XDZDDBEASA-N	547.615	3.856	0	40	KHAB	
COc1cc([C@@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC(C)(C)OC3=O)ccc1OC(C)=O	103531909	YVVHXEQKDFVAFJ-WXFUMESZSA-N	548.592	3.915	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)CC1	108448891	HTYMMLFMQWFAFA-VWLOTQADSA-N	616.715	3.632	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	111461031	LSLFDWFIUCBERR-PLQXQRLBSA-N	617.518	3.985	0	40	KHAB	
COc1ccc([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC	140069287	FSKCHELNKSKVGR-KRWDZBQOSA-N	530.574	3.687	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222819157	UWVPIPWULVHDJX-XMMPIXPASA-N	606.528	3.917	0	40	KHAB	
CCCSc1nnc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)s1	223045067	QGTYSUMTFILOHF-UHFFFAOYSA-N	568.699	3.909	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccc(I)cc1	223773883	VCYCJSQBCNRPOZ-UHFFFAOYSA-N	521.380	3.682	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223785063	XEGFBSXMAPIRTA-JOCHJYFZSA-N	541.089	3.816	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224049946	AIQQPCDZJYBYQG-HHHXNRCGSA-N	579.719	3.699	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	224360355	FIJMXDVRNADQEI-DEOSSOPVSA-N	541.645	3.973	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	224578037	GJMRJJDTWXCCEK-RUZDIDTESA-N	515.676	3.636	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224622807	HVYFRFSSFSEHSA-XMMPIXPASA-N	503.640	3.500	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)N(C)C)c1	224633414	OLYCCCCKERTCDJ-FQEVSTJZSA-N	523.099	3.512	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224920401	PWPASCKHIDHEGN-RUZDIDTESA-N	517.692	3.658	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225067480	SWJYYOAZDKZLNA-RTBURBONSA-N	524.083	3.755	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4)c4cc(C)ccc4O3)ccc21	225109319	QPCKXYPBDFUJME-QFIPXVFZSA-N	509.609	3.986	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225179503	FVKQDLBBFRSURS-QGZVFWFLSA-N	542.471	3.688	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O	225399219	RZZLZGPDGZREGX-KRWDZBQOSA-N	500.020	3.945	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225503894	XWYGASFIMDPWSF-NZQKXSOJSA-N	533.691	3.500	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225547280	MSWWOYHSTJYDKQ-SFHVURJKSA-N	538.066	3.557	0	40	KHAB	
COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1S(=O)(=O)N1CCCCC1	225551008	FWWJQIBEEDESON-SFHVURJKSA-N	556.106	3.563	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225651655	XWBPQVDKUTZMKC-HTAPYJJXSA-N	542.073	3.976	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)cc1	248288763	IHDOVVNBQYMCSF-PXFJVXAFSA-N	552.562	3.651	0	40	KHAB	
CCCc1cc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)no1	257266744	MEHQLGOJOBOYQM-UHFFFAOYSA-N	503.043	3.746	0	40	KHAB	
COc1ccc(CN2CCO[C@@](COc3cc(C)c(Cl)c(C)c3)(CC(=O)N3CCC(O)CC3)C2)cc1O	257270413	MUCMFUUPVHYKPE-NDEPHWFRSA-N	533.065	3.694	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260755857	DPBYUGFSBBBFGK-OAQYLSRUSA-N	547.718	3.972	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	261027849	JDBZVNGKFUIANY-RBUKOAKNSA-N	524.083	3.837	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261029632	JIZMNVWDDJFYRR-LXFBAYGMSA-N	568.715	3.993	0	40	KHAB	
O=C(CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O)Nc1ccccc1C(=O)O	408673454	SFSSROYFZBGLSS-YKUCYRFJSA-N	531.362	3.722	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccccc4OC(C)C)c(=O)n32)cc1	408927646	RBFOYBISAXYFIV-GJFKPFFXSA-N	506.624	3.983	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)c(OC)c(OC)c4)c(=O)n32)cc1OCC	408932258	BSCYBKYVJCBMTF-PKGQOAHCSA-N	603.491	3.595	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	409024067	TUZSGTQUWFJSEW-XXMKCSCWSA-N	506.624	3.842	0	40	KHAB	
O=C1NC(=O)/C(=C\c2cc(I)c(OCc3ccc(F)cc3)c(I)c2)N1	409047298	OCQQAPQEEYQPDB-VGOFMYFVSA-N	564.092	3.794	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(C)C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409047983	VKVFXWCGSDNQEG-XLPYNYLBSA-N	638.739	3.792	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409094549	FRDPIULQJFCWPU-AQIZGWBQSA-N	677.561	3.743	0	40	KHAB	
Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)cc2Cl)cc1	409145023	QUZWHKQKRYGRDL-FYJGNVAPSA-N	530.002	3.561	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc(Cl)c1OCC(=O)OC	409269439	JPLFGRXYIQNSFA-WQRHYEAKSA-N	510.996	3.585	0	40	KHAB	
CCc1nccn1CCCOc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)cc1OC	585270836	DFVCKAMBQFWYAN-HKBQPEDESA-N	550.700	3.706	0	40	KHAB	
CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)Cc2cccc(F)c2)CC(=O)N1	643556584	MOXUDXGWTQUSAN-JOCHJYFZSA-N	518.029	3.984	0	40	KHAB	
CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)CCc2nc(C(C)C)no2)Cc2ccccc21	643557582	UYOMTTMAMXZXOP-UHFFFAOYSA-N	504.635	3.808	0	40	KHAB	
Cc1ncsc1C(=O)N(C)CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C	643559283	BLZQCBWITXEDJR-NRFANRHFSA-N	500.665	3.856	0	40	KHAB	
CC(C)C[C@@H](NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCOCCOCCN	1775937518	YRJDBNNKOCUVLA-SXLOSVNLSA-N	661.796	3.563	0	40	KHAB	
NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)n1-c1ccccc1	2616936	POKCQEJUZZLYJT-UHFFFAOYSA-N	500.005	3.966	0	40	KHAB	
O=C(CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NC3CCCCC3)C(=O)N12)Nc1ccc(F)cc1	2967996	HGQFZUFQBHCLJI-NRFANRHFSA-N	507.591	3.995	0	40	KHAB	
COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)COC(=O)c1ccc3c(=O)n4c(nc3c1)CCC4)CC2	3387358	NLIQVOGKWVKOKF-GDLZYMKVSA-N	539.588	3.691	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@H](C(=O)NC(C)(C)C)c1ccncc1	6075184	RFQXCJGUWVGTOU-DEOSSOPVSA-N	517.565	3.572	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccc(C)cc1C	6821042	ZZIQIBROFQQKRO-JOCHJYFZSA-N	520.634	3.845	0	40	KHAB	
COc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1	8686275	MPIVYELYHIUTIW-CYBMUJFWSA-N	544.973	3.503	0	40	KHAB	
O=C(NCCCN(Cc1ccco1)C1CCCC1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1	9529986	FVRNZDWBEPEVJR-PKTZIBPZSA-N	516.689	3.525	0	40	KHAB	
CN(C)CCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc2ccc(Br)cc2s1	10463386	MNFBNSFOZKPGJL-UHFFFAOYSA-N	501.406	3.921	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	12479802	VFXCWQWPUPRKPV-RBJSKKJNSA-N	513.598	3.505	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)c1	12714464	MPLHXEMRWBQUNZ-MHZLTWQESA-N	529.597	3.900	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(COc3ccccc3)on2)CC1	15673585	FBVRMVWAQQFVDU-GOTSBHOMSA-N	504.631	3.769	0	40	KHAB	biogenic,in-vitro
COc1cc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)c(=O)[nH]c2cc1OC	20080590	JQCNBQAQFMSUMU-HHHXNRCGSA-N	508.582	3.728	0	40	KHAB	
COc1cccc(N2CCN([C@H](c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1	20083276	AQWRWICOKKJDCV-RUZDIDTESA-N	501.635	3.807	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59838422	RMJCFMKBXQVLJY-RUZDIDTESA-N	606.166	3.729	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)cc3Cl)S(C)(=O)=O)cc2)n1	60018106	AWTRQVGSWDGJAU-UHFFFAOYSA-N	558.469	3.606	0	40	KHAB	
CC1(C)[C@@H](C(=O)OC[C@H](O)CN2CCN(C/C=C\c3ccccc3)CC2)CC[C@]1(C)C(=O)OC[C@H](O)CN1CCN(C/C=C\c2ccccc2)CC1	97966509	IQISTGJVJKTXQY-TVFPDORCSA-N	716.964	3.899	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(CCc2ccccc2C)C(=O)c2snc(C(N)=O)c2N)o1	100284045	SEJPENFGYOJMIA-DEOSSOPVSA-N	531.638	3.777	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)NC(=O)N[C@H]1c1ccc(C)o1	102818489	AKZGXDCZEJUKND-QHCPKHFHSA-N	547.495	3.556	0	40	KHAB	
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1S(=O)(=O)N1CCOCC1	103000970	ULKVSVSNLGYFFD-UHFFFAOYSA-N	599.609	3.788	0	40	KHAB	
O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	103021657	HDRFMJGMHAORLO-UHFFFAOYSA-N	561.685	3.738	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	105497346	GASZJRCSQMRTOY-BIWBSIMWSA-N	588.638	3.862	0	40	KHAB	
CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	113937622	WBKNVQFWTXARON-UHFFFAOYSA-N	539.654	3.647	0	40	KHAB	
CC(=O)N[C@H]1[C@H](OC(=N)C(Cl)(Cl)Cl)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]1OC(=O)c1ccccc1	206556607	KXEHVNPBAPICIP-HGXXJOOOSA-N	557.814	3.920	0	40	KHAB	in-vitro
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	222372774	FSOQLYKQROKKCK-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	222470321	APQNIABWDYUPTN-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1	222848358	JJDVJMSBRMAIGN-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1	222871250	HDKCTKMPZSMPER-JOCHJYFZSA-N	599.725	3.850	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223204620	CHRARGALVDUEFE-XMMPIXPASA-N	515.676	3.686	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223406144	CDQPPKAHEUCRIH-KRWDZBQOSA-N	572.511	3.864	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223454947	OSSJVKYPRVGFMZ-JOCHJYFZSA-N	543.608	3.814	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223477048	PDKCPEIAPIWNKL-VWLOTQADSA-N	529.609	3.507	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223620415	DYGHCDKLIPWQPV-JOCHJYFZSA-N	551.665	3.515	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223660172	QRJPFZNJJLUQKS-XMMPIXPASA-N	546.734	3.647	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223838165	ZNUMOOJPARHPKN-GOSISDBHSA-N	512.047	3.969	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224038443	BKXLSIRDEXAZHM-NDEPHWFRSA-N	551.709	3.936	0	40	KHAB	
Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C	224215202	YOOKRZOSLIXMTP-UHFFFAOYSA-N	580.128	3.598	0	40	KHAB	
COc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1	224215924	QEDXJCIIDZNBPF-UHFFFAOYSA-N	569.680	3.870	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224249398	MUBJCQLNVZQXIL-JOCHJYFZSA-N	538.508	3.775	0	40	KHAB	
O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224282238	UMQLUFHSXGRUKY-UHFFFAOYSA-N	578.112	3.515	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224390239	XUTZERFNADGFLR-JOCHJYFZSA-N	513.582	3.594	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224390292	XUTZERFNADGFLR-QFIPXVFZSA-N	513.582	3.594	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224544106	XPHOUBXGEWPUOQ-VWLOTQADSA-N	529.703	3.944	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	224752651	XJKRMHGIFRNIQV-IBGZPJMESA-N	608.555	3.853	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225412049	BQFZYRLVYNKHNK-XMMPIXPASA-N	521.655	3.714	0	40	KHAB	
Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)c1	225843278	WOSGOEINZITPRK-UHFFFAOYSA-N	507.678	3.663	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260778709	INVMNIGJGSPYJY-HXUWFJFHSA-N	533.666	3.857	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cc(C)ccc3C)Oc3ccc(C)cc32)cc1	260888216	JYXQGUFNWVVXMG-AREMUKBSSA-N	510.612	3.772	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1Cl	408561667	UVLRFHDLPVFTOG-UHFFFAOYSA-N	516.019	3.877	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	408622430	NPZSBXQFUCPHOT-UHFFFAOYSA-N	525.593	3.998	0	40	KHAB	
CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)cc1	408668859	VTAFTJTUHPHYOP-FQEVSTJZSA-N	509.559	3.527	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cccc(C(F)(F)F)c3)S(=O)(=O)c3ccccc3)CC2)cc1	408715084	KLIFBELMOBMNNW-UHFFFAOYSA-N	581.638	3.742	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br	408807260	KUAQRVPXVCUZNW-NIQJEMAJSA-N	603.466	3.642	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCC)=C(C)N=3)cc1Br	408907555	NPRJHCGOBJWUFC-WPUHHHFCSA-N	659.555	3.910	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4OC(C)=O)c(=O)n32)c1	408941020	PDFQVJVNCUJMGJ-DBXPASCUSA-N	539.613	3.808	0	40	KHAB	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c2=O)=N1	409141155	IWYTTZBDKXHWPF-AYWGPLOBSA-N	536.053	3.965	0	40	KHAB	
CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409144262	JAYXXKGXTKSLNG-CZNAVJSXSA-N	550.640	3.619	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	409276822	WUJVOGHBGGNMHB-UQTDQPHJSA-N	521.639	3.636	0	40	KHAB	
CCOc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(OC)c2)[C@H](OC(=O)c2cccc(OC)c2)C(=O)O)cc1	409375980	RPOHTLFOKQRVEH-ZEQRLZLVSA-N	537.521	3.577	0	40	KHAB	
CCCc1cnc(Nc2cc(C)nc(C3CCN(C(=O)[C@@H]4CCCCN4C(=O)COC(C)=O)CC3)n2)s1	585263575	QFMQABINAZFLEQ-NRFANRHFSA-N	528.679	3.588	0	40	KHAB	
COc1cc(CN2CCOC[C@@](O)(COc3cc(F)cc(F)c3)C2)ccc1OCCCn1ccnc1C	585286754	IIQQEKGBRIUQAV-HHHXNRCGSA-N	517.573	3.590	0	40	KHAB	
COCCN1CCN(C(=O)c2ccc3c(c2)CN(Cc2cccnc2)CCCCCCCN3C(C)=O)CC1	643574548	ZTGVMAFIWRZOIR-UHFFFAOYSA-N	521.706	3.805	0	40	KHAB	
O=C1N[C@H]2CCN(C(=O)Cn3ccc4ccccc43)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037957016	OMGLUNYEBCBQCE-SSBOKUKZSA-N	568.718	3.849	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccccc1C	903488	NPGBRMOUOOEIPK-NRFANRHFSA-N	506.607	3.536	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1cccc(OC)c1	2139711	PILIPORTTPKCQO-SJJVXOANSA-N	558.612	3.854	0	40	KHAB	
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC(=O)COc2ccc(OC)cc2)[C@@H]1OC	8385821	KFDDPVMIQMFHBI-NRHMOFCOSA-N	578.662	3.919	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC	8424732	NCSMQRIZRUWVQD-ZAFGODJCSA-N	549.432	3.828	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	8425912	WTGRYZFHZMWJOO-OCEWKHMESA-N	514.603	3.969	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2ccc(C)cc2)cc1OC	10111188	YMHUYRYIOPSMDB-UHFFFAOYSA-N	503.665	3.590	0	40	KHAB	
CCOC(=O)Nc1ccc(S(=O)(=O)N2c3ccc(S(=O)(=O)N4CCCCC4)cc3C[C@H]2C)cc1	10119380	XJGFEJNTWFOWKP-QGZVFWFLSA-N	507.634	3.570	0	40	KHAB	
Cn1c(=O)c2c(SCC(=O)Nc3cccc4ccccc34)nc(-c3ccc(F)cc3)nc2n(C)c1=O	11758179	SKUHXYBWVKQZKI-UHFFFAOYSA-N	501.543	3.717	0	40	KHAB	
Cc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)o1	12472982	BKFKDHJKELGZBD-JOCHJYFZSA-N	521.574	3.565	0	40	KHAB	
C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	12527805	GYHYWUOSSVXJIZ-GOSISDBHSA-N	508.040	3.757	0	40	KHAB	
C[C@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1ccc(N2CCOCC2)cc1	12538343	FNVUPBNIFISMSN-HNNXBMFYSA-N	501.992	3.692	0	40	KHAB	
Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	15959558	UTUGTZSBUFKCBH-CHCBTGSZSA-N	515.997	3.560	0	40	KHAB	biogenic
COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1OC	20004326	ZLKZHPLLRJXKLD-DEOSSOPVSA-N	510.656	3.878	0	40	KHAB	
Nc1nc(SCC(=O)Nc2ccc(F)cc2)ncc1S(=O)(=O)c1ccc(Br)s1	45925170	DOMPJQSESRYBIM-UHFFFAOYSA-N	503.400	3.586	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2cc(Cl)ccc2OC)cc1OC	59651205	YHSXXJKBVHHUSK-UHFFFAOYSA-N	560.072	3.910	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	59852959	XJLHDMHJAOOZER-UHFFFAOYSA-N	552.074	3.869	0	40	KHAB	
CC(C)CNC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nn(Cc4ccccc4Cl)c(=O)n3c2c1	64588044	VIPUJNHMCZQLFS-UHFFFAOYSA-N	516.001	3.947	0	40	KHAB	
CO[C@@H]1[C@@H](OC(N)=O)[C@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	76945632	YJQPYGGHQPGBLI-FWPHEPGVSA-N	612.632	3.627	0	40	KHAB	in-vitro
COc1ccc(Nc2nc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)nc3ccccc23)c(OC)c1	98009037	RTRAZSCCEDSVTI-UHFFFAOYSA-N	563.636	3.673	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)cc1OC	100276625	VGCWFPBXJWOGMS-AREMUKBSSA-N	548.600	3.681	0	40	KHAB	
O=C1[C@@H]2[C@H]3[C@@H]4[C@@H]5[C@@H](C[C@@H]6[C@H]5[C@H]3C[C@]26S(=O)(=O)c2ccccc2)[C@H](CCS(=O)(=O)c2ccccc2)[C@@H]14	104290850	BDGOYPZTCYTJMT-NFJCNYSFSA-N	508.661	3.656	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105496894	PFJGUGWTZOZIFE-YOGOOIESSA-N	593.883	3.937	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)cc1	113491396	GRUMVFKAZJOKOL-UHFFFAOYSA-N	560.698	3.673	0	40	KHAB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccc(F)cc5)c4n3)CC2)cc1	150439002	DHIGWJVZOMFOSJ-UHFFFAOYSA-N	643.767	3.636	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1	216186577	CMXMKCAZMQZVPE-UHFFFAOYSA-N	535.669	3.619	0	40	KHAB	
C[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1)c1ccc2c(c1)OCCO2	222714658	MBHBWSCTZWJRBU-FYSMJZIKSA-N	514.987	3.945	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1	222788476	YTEAOVQXSWVUIE-QHCPKHFHSA-N	537.682	3.979	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222829974	DSFVYUVFTIBAEN-QHCPKHFHSA-N	574.486	3.914	0	40	KHAB	
C[C@H](C(=O)NCc1ccco1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222889958	ASRGMOMJYPKCAV-LJQANCHMSA-N	527.618	3.526	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223103855	AOSBKMGENZNTTK-HHHXNRCGSA-N	521.683	3.846	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](Cc2ccccc2)C(=O)NCc2ccco2)cc1	223223092	NICIWEIRRAJRBA-JGCGQSQUSA-N	647.750	3.644	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225222180	UEBFYCVYTKDLRO-SFHVURJKSA-N	571.513	3.535	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	225405515	QUVFZVMFMDZECF-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225486822	DTJRTBWSSJCFMK-JTHBVZDNSA-N	517.692	3.964	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225601775	IKIRNEPAIYGWAJ-PGRDOPGGSA-N	552.093	3.599	0	40	KHAB	
COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C	245239591	KSCWIOGZGIBWFU-NYKOQPMFSA-N	522.679	3.650	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)c2ccc(F)cc2)cc1	260737285	LZDAQOXFFVRKGY-OAQYLSRUSA-N	541.645	3.972	0	40	KHAB	
Cc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260792349	OBLLICGIZVLVJV-JOCHJYFZSA-N	557.713	3.789	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	261040255	YNJCMXLZNQLOLY-GBXCKJPGSA-N	517.692	3.746	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(CN3CCOCC3)n2C)sc2c1CC[C@H](C(C)(C)C)C2	408599379	GVAKECWBSKGEDG-INIZCTEOSA-N	535.736	3.767	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	408602195	CNZWECNOFQDCBN-UHFFFAOYSA-N	528.583	3.641	0	40	KHAB	
COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccccc4OC)cc3)C2)cc1	408664497	QPWGUDHFIGPBGR-IBGZPJMESA-N	518.522	3.809	0	40	KHAB	
O=c1/c(=C/c2cc(Br)cc(Br)c2O)sc2nc3cc(Br)cnc3n12	408721548	SOWSETRLPBAHPV-FUQNDXKWSA-N	532.011	3.845	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409109043	XANQNPDSGOPEJQ-CRCYZHLCSA-N	544.677	3.613	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409113785	ITXWFHYPLOBZNQ-SADKCHQCSA-N	647.345	3.679	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409170933	YEBFWKRYONFTAN-QYJHSCKRSA-N	656.736	3.649	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	409270018	NSFJTVWBHKHORT-WALVNQSHSA-N	551.665	3.645	0	40	KHAB	
CCOC(=O)[C@@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Cl	409398651	FNAJNIACAQUIHX-WIWNTQSISA-N	511.314	3.796	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)Cn2ccnc2C(C)C)Cc2ccc(Cl)cc21	643566577	URLDACLPFOCSCY-UHFFFAOYSA-N	504.075	3.782	0	40	KHAB	
COC(=O)c1ccccc1S(=O)(=O)N(CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O	917996	XKGRNMXJPVQMLU-UHFFFAOYSA-N	506.580	3.757	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O	1374659	GBDZOIBRFHWCML-VWNXMTODSA-N	532.601	3.584	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1	7061070	YKOYYUGGAHGKIK-VWLOTQADSA-N	518.549	3.914	0	40	KHAB	
COc1cc(OC)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)O[C@H](C)C(=O)N3CCCC3)c2)cc1Cl	8694004	SZCUXBKNXVCOJR-CYBMUJFWSA-N	531.414	3.979	0	40	KHAB	
COc1cc(-c2nnc3s/c(=C/c4cccc(OCc5ccccc5)c4)c(=O)n23)cc(OC)c1OC	9189096	HUQCUKFHIDRLJB-YDZHTSKRSA-N	501.564	3.971	0	40	KHAB	
Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)c1	10360475	PZWZQNUDBRUSGX-IBGZPJMESA-N	501.630	3.897	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	12562850	FNDIVOLZLHQJHS-UHFFFAOYSA-N	515.613	3.533	0	40	KHAB	
CCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2cc(OC)cc(OC)c2)ccc1OCC(=O)N1CCCCC1	12630813	FNRPRPVKQUIVMU-SFHVURJKSA-N	514.575	3.678	0	40	KHAB	
CCN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2)[C@@H]1CCS(=O)(=O)C1	13526071	OIBJESGURUBHOT-UWXVCKHVSA-N	510.637	3.976	0	40	KHAB	
CSCC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)Nc1cc(C)ccc1C	15975044	IPQMATZTESESIP-HSZRJFAPSA-N	517.717	3.889	0	40	KHAB	
O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	22246347	ANJMYJDKSCMVNP-DEOSSOPVSA-N	517.573	3.944	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OC)c4)c(=O)n32)cc1	35463998	DYGIUGBJBQOMLX-ASSGYOTOSA-N	511.603	3.891	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1ccc(F)cc1	59600067	YLPWERABODIPAR-UQTDQPHJSA-N	500.551	3.780	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl	59929500	KFSUOINFYYEPQX-XMMPIXPASA-N	532.037	3.726	0	40	KHAB	
CCOc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	59981645	WDNGVSIVQRMCTO-LJQANCHMSA-N	576.693	3.579	0	40	KHAB	
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4scc(-c5ccc(C)cc5)c4C(=O)OC)CC3)nc21	98008217	DSPGXZSABUUFJR-UHFFFAOYSA-N	592.703	3.852	0	40	KHAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2cc(F)ccc21	100872634	QPRXNYIUGSVCHL-JSOFMQCWSA-N	505.637	3.896	0	40	KHAB	
COc1cc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(Br)cc3)c2=O)cc(OC)c1	101309936	KKZRGCNFDDHWQG-UHFFFAOYSA-N	535.416	3.716	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	102673408	LDWALUAJFMSBHD-UHFFFAOYSA-N	546.571	3.823	0	40	KHAB	
O=C(CSc1nc2ccccc2c(=O)n1Cc1cccnc1)Nc1cc2[nH]c(=O)[nH]c2cc1Br	102900063	SUEGFPMPFUWKDR-UHFFFAOYSA-N	537.399	3.503	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3cnn(C)c3)c(=O)cc1[C@@H](NC(C)=O)CC2	108449723	FZPKHDKKRDWDOV-UPVQGACJSA-N	595.722	3.769	0	40	KHAB	biogenic
O=C(COc1ccc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1)N1CCOCC1	214944875	NFKQSCURIDBULF-DEDYPNTBSA-N	517.401	3.923	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(Cl)cc1Cl	216129881	KUXBANAMBWCKMO-UHFFFAOYSA-N	529.427	3.594	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	222497998	KCJIXHYMVMSVNL-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCc2cccnc2)cc1	222794411	KIVAUMZKFJNFBO-FQEVSTJZSA-N	543.089	3.700	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	222895585	JBTHFQQYNQCJLE-QFIPXVFZSA-N	583.707	3.504	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223059632	GGVAHWKSOSANPN-RTBURBONSA-N	552.093	3.947	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223600813	HFHPUHHVWPMCDQ-JOCHJYFZSA-N	568.534	3.946	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223746528	IWMDJGFOMFXLKN-AREMUKBSSA-N	558.100	3.891	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223948912	PNRFVCXVVLHXBN-ZDUSSCGKSA-N	522.401	3.591	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224082256	MDZGRIVYCRYCLB-HHHXNRCGSA-N	581.735	3.945	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224346997	XIXQCXUAIVMARI-HSZRJFAPSA-N	524.083	3.838	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1cccc(F)c1)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCCC1	224690627	XAVZWXQUAHCUCE-FQEVSTJZSA-N	503.640	3.766	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224813797	UAQRHLZABMGEIM-SFHVURJKSA-N	532.062	3.741	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225218346	OZDYRIYXYOMJHM-SFHVURJKSA-N	566.518	3.751	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225545235	HCXXSWZJDWGGIM-HHHXNRCGSA-N	579.719	3.699	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225658896	ZRIAIJDUJWNZAT-QHCPKHFHSA-N	567.708	3.982	0	40	KHAB	
COc1cc(C=c2sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)ccc1OCCC(C)C	254871567	ZBAYBTLSBHAJEE-UHFFFAOYSA-N	511.600	3.825	0	40	KHAB	
COc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCC(=O)Nc1cccc(Br)c1	256055626	NPNSHKIHGRPKSB-MTJSOVHGSA-N	564.421	3.549	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260956412	VPKOYNMEYYSBDS-LJQANCHMSA-N	538.508	3.713	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	261040167	YKGAGINLYMJYJK-SFTDATJTSA-N	533.691	3.582	0	40	KHAB	
O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)N1c2ccccc2S[C@@H]2C=CC=C[C@H]21	408542096	HAMJDIMMLHRSEZ-IFMALSPDSA-N	530.679	3.968	0	40	KHAB	
NC(=O)C[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21	408651167	GQBBSRPXKLTEDX-ZZSBRQPYSA-N	611.865	3.903	0	40	KHAB	
COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408686715	SQWZLQHWFRYKLB-FMBFLHKZSA-N	566.610	3.872	0	40	KHAB	
CCCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1	409030773	FPAILTOSDYFHCM-LRUGRNCASA-N	608.713	3.928	0	40	KHAB	
CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1	409162225	YRSNAFPBDVGSKR-UHFFFAOYSA-N	521.384	3.563	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409175007	XSPVWBMJBBHMTB-NCQHYMKRSA-N	684.815	3.512	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1I	409243723	XVOVXUWIVCKFIY-WOJGMQOQSA-N	520.323	3.634	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2cccc(Cl)c2)cc1	409255619	IEGYGPSPHNZWPG-UHFFFAOYSA-N	528.030	3.955	0	40	KHAB	
COCc1nc2ccc(NC(=O)C[C@H](c3ccc(OC)c(OC)c3OC)c3c(O)cc(C)oc3=O)cc2[nH]1	524731436	XVTQGXMRUKLNSL-QGZVFWFLSA-N	523.542	3.863	0	40	KHAB	biogenic
CC(C)c1noc(CCC(=O)N2CCN(Cc3ccccc3)CCCN(S(C)(=O)=O)c3ccccc3C2)n1	643554746	YUJWAZJZGRSRBU-UHFFFAOYSA-N	539.702	3.826	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O	1375475	RZEBIAOPKZCHSW-XMMPIXPASA-N	502.619	3.891	0	40	KHAB	
O=C(NC1CCCCC1)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H](OC(=O)NC2CCCCC2)[C@@H]1OC(=O)NC1CCCCC1	4429707	XLQBBKKIFIIJJI-AUPQMISCSA-N	643.742	3.931	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6076958	RNKOQDYRXYVZHA-VWLOTQADSA-N	574.663	3.694	0	40	KHAB	
CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	6190847	KQHAZBKTABJSKB-NFBKMPQASA-N	539.633	3.770	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	8424421	ILPRIKGUYOUMGN-FJWZAKCXSA-N	510.637	3.537	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4cccnc4)c3C)c(=O)n2[C@@H]1c1cccs1	8443024	BYVNGJMHRPJMCV-FJWZAKCXSA-N	504.637	3.662	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3Cl)c(=O)n2[C@H]1c1ccc(C)c(OC)c1	8452274	OYTQPLBIKILYHN-XOBACGFXSA-N	543.041	3.786	0	40	KHAB	
COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(C)=O)CC2)cc1	8897391	NXZIODCQDCFRER-UHFFFAOYSA-N	505.438	3.561	0	40	KHAB	
COc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	9348189	QWTBSIKDZWICLR-UHFFFAOYSA-N	507.568	3.899	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)N(C)C)c1	9694800	SMTLTOWBGMYQKL-UHFFFAOYSA-N	520.699	3.850	0	40	KHAB	
COc1cccc(CN(C(=O)Cn2nnc(-c3ccccc3F)n2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)c1	17357101	NTVQKTCWCYHXED-VWLOTQADSA-N	531.592	3.568	0	40	KHAB	
COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)ccc1O	17527826	UBCBUPVTRIWICX-UXLLHSPISA-N	519.398	3.709	0	40	KHAB	
COCCN(C(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	32994542	HMHSTOZMFOVSOF-UHFFFAOYSA-N	522.005	3.937	0	40	KHAB	
CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	37530411	CMNNHTKQYWQTPY-SHKNJONVSA-N	519.686	3.646	0	40	KHAB	
O=C(Nc1ccc(F)cc1F)N1CCN(Cc2cc(=O)n3nc(-c4cccc(F)c4)sc3n2)CC1	41077450	VXFAVIJQSOWJDW-UHFFFAOYSA-N	500.506	3.585	0	40	KHAB	
CCOC(=O)C1CCN([C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	57589880	UHHHWXBLILGTOD-VWLOTQADSA-N	518.593	3.683	0	40	KHAB	
Cc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)Nc3ccc(F)c(Cl)c3)CC2)c1C	67338179	VSYQZFXREAXKOO-UHFFFAOYSA-N	506.003	3.593	0	40	KHAB	
CCOC(=O)CN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1	77286407	LTKNTZZGCSNLFZ-UHFFFAOYSA-N	530.054	3.884	0	40	KHAB	in-vitro
COc1ccc(N(C[C@H](O)COc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	95117101	RYXDITWGXLANTQ-NRFANRHFSA-N	504.992	3.942	0	40	KHAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2cccc(C)c2)C(=O)Cn2nnc3ccccc32)cc1	100293116	VVAMGEFDOLETFN-PDDLMNHVSA-N	569.662	3.634	0	40	KHAB	
CCc1ccccc1N(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1	100341570	PPIJUFBAHYZAGU-QDPGVEIFSA-N	579.650	3.602	0	40	KHAB	
COc1ccc(C(=O)NC(NC(=O)c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)c(OC)c2)cc1OC	100847692	NJNUUTNJHOORHW-UHFFFAOYSA-N	540.569	3.605	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)C(C)C)c1	103008352	ZIBDFWVUBGEZNE-PZOFUCEBSA-N	575.772	3.736	0	40	KHAB	
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1	103014570	YPNYZNKRYMZZHF-UHFFFAOYSA-N	549.605	3.548	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	215910229	HUSMGUCLHHNNHC-NRFANRHFSA-N	564.502	3.538	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222533787	ZTYCRMGMHHGNCJ-AREMUKBSSA-N	525.646	3.613	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	222869171	KCNQWHKESIESEY-JOCHJYFZSA-N	524.083	3.755	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223040061	QREUWTVHINUNNY-MHZLTWQESA-N	537.682	3.893	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	223119386	QRNWFBNZYRUABK-RBUKOAKNSA-N	509.619	3.843	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223175658	PRWOWKFPYFBMRH-SFHVURJKSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccccc1	223507770	LAFPGANMSMEXPJ-QFIPXVFZSA-N	507.656	3.998	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223967284	IYNFZZXPLXCJEQ-RUZDIDTESA-N	517.692	3.747	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224263985	NVAXMYVRSCNEJE-INIZCTEOSA-N	516.010	3.574	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	224397219	DHIMQYPTWVKDOX-KRWDZBQOSA-N	514.475	3.949	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	224599359	FQFHRBQCMLLOHX-SANMLTNESA-N	567.708	3.885	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225007182	XCAZTTLFJZMWFC-RBUKOAKNSA-N	509.619	3.843	0	40	KHAB	
COc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1	225122111	MKBWGJSKXUDXIB-NDEPHWFRSA-N	589.714	3.929	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	225394767	RRHMBSCLXPFXLT-NHCUHLMSSA-N	525.671	3.946	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	225417697	ULQYRWDJIURBGU-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	225536836	LJMHRUZUJPFJMV-OFVILXPXSA-N	517.692	3.882	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	225690303	WKARTSDRTKKWRD-QGZVFWFLSA-N	514.475	3.744	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260854863	FXQLDEGKSYIHFU-LJQANCHMSA-N	568.534	3.946	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC)c2ccccc2)cc1	260860777	SYGMHFWHIYLWTH-HHHXNRCGSA-N	553.681	3.843	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3cccc(CN4CCOCC4)c3)Oc3ccc(Cl)cc32)cc1	260892677	CXRCFUAGYQFZHN-HHHXNRCGSA-N	556.084	3.753	0	40	KHAB	
CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCCC)cc3)CC2=O)cc1	408651853	BJNCRTVOWRSLEJ-NRFANRHFSA-N	524.570	3.745	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC(=O)O)c(I)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032256	MDMRBHZZVUQNMC-XUJHGBKNSA-N	815.433	3.579	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1I	409071445	OKKIKYGZGUQSQG-CXUHLZMHSA-N	526.714	3.984	0	40	KHAB	
COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC(F)F)c(OC)c4)c(=O)n32)c1	409169445	QWBIUTKWGISODA-DKOMQPSQSA-N	574.602	3.814	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1	409172703	GMSJNXRIJCIDSL-RQZCQDPDSA-N	506.328	3.917	0	40	KHAB	
CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(I)cc2)c(Cl)c1	409369049	ZGTAANFTDGRYNF-UHFFFAOYSA-N	508.765	3.649	0	40	KHAB	
C[C@]1(N(CCNS(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)c2ccc3ccccc3c2)CCS(=O)(=O)C1	575420230	ATRHVIOIMLTLCV-MHZLTWQESA-N	572.730	3.539	0	40	KHAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(Cl)cc2)CCC(=O)N[C@@H](c2ccccc2)C(=O)N(C)CC(=O)N1	643572134	PUQBWYOTTPXGKD-XODAODHESA-N	706.240	3.653	0	40	KHAB	
CC(C)CN1CCCN(C(=O)c2ccc(=O)n(C)c2)Cc2cc(F)ccc2N(C(=O)c2cccnc2)CCC1	643573320	YCDDLDIUUOTWLS-UHFFFAOYSA-N	533.648	3.960	0	40	KHAB	
CCN1CCC[C@@H]1CNC(=O)Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2	643573499	WLCMGGJEFVVMNJ-HHHXNRCGSA-N	506.691	3.511	0	40	KHAB	
CC(C)c1ccc(NC(=O)CN2CCC[C@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)cc1	2037879653	JNQPDGOWQNPHPH-SSEXGKCCSA-N	518.658	3.716	0	40	KHAB	
COc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)o2)cc(OC)c1OC	2723542	SDTNVMCKPZOSGT-UHFFFAOYSA-N	524.555	3.840	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2)cc1	6601298	GTYRSNNWXSUBQD-QHCPKHFHSA-N	537.642	3.678	0	40	KHAB	
Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4nc5ccccc5s4)nn23)cc1	9578510	JTWDAMXBWOOAEN-UHFFFAOYSA-N	503.613	3.746	0	40	KHAB	
CCN(C(=O)CSc1nnc(CNc2cccc(OC)c2)n1C1CCCCC1)[C@@H]1CCS(=O)(=O)C1	12522011	ZZMZDWBELWZQIB-HXUWFJFHSA-N	521.709	3.532	0	40	KHAB	
O=S(=O)(c1cccc2ccccc12)N1CCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)CC1	13083259	IGZODYCNLUPEHO-UHFFFAOYSA-N	500.584	3.697	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCc2ccc(OC)cc2)cc1Cl	22269403	GMWQAZRHMKQHHC-XMMPIXPASA-N	517.047	3.996	0	40	KHAB	
CCCCCN(C(=O)CCC(=O)O[C@@H](C)C(=O)c1ccc(CC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O	32944974	QPASJKJLODIOMH-IBGZPJMESA-N	528.650	3.599	0	40	KHAB	
Cc1cc2occ(CC(=O)N(C)CC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)c2cc1C(C)C	32971943	NEWNWVZJASCTNV-UHFFFAOYSA-N	539.677	3.643	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccccc4OC)[nH]c(=O)c32)cc1	40400051	LRFBORBVCRFDRJ-KRWDZBQOSA-N	505.531	3.544	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)Cc2ccc(F)cc2)cc1	59837754	AKXRXWSUUXRBIS-UHFFFAOYSA-N	573.712	3.816	0	40	KHAB	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	97972651	GEEYYVYJKIHWKS-OBXRUURASA-N	594.734	3.991	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCCc2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	100088115	UUNTUDBSBHQYGI-UHFFFAOYSA-N	542.654	3.974	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(CCC2=CCCCC2)C(=O)CNC(=O)c2ccco2)cc1OC	100412992	BTSRQWPNWOACEN-QDPGVEIFSA-N	553.656	3.782	0	40	KHAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)sc2cc(C)ccc21	100876061	XZSOPVAIXTUMCU-BVKCHYSWSA-N	515.657	3.592	0	40	KHAB	
C[C@@]1(C2=NO[C@@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@H]23)NC(=O)N(c2ccc(Cl)cc2Cl)N1	100913205	PBCOIJSATMQQKO-VFCRVFHLSA-N	606.776	3.663	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@H](C(=O)c3cc(OC)ccc3OC)[C@@H]2C1=O	101165331	FWMDFMYBTURCPH-YAOOYPAMSA-N	538.556	3.889	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)[C@H]3[C@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@H](c6ccc(F)cc6)[C@H]45)[C@@H]3C2=O)c1	101175753	AXFWFOFSPNAPJW-PHZNQTIWSA-N	549.649	3.996	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)ccc2OC)cc1	102994168	GWXKRFOLKRIGDO-UHFFFAOYSA-N	545.639	3.541	0	40	KHAB	
O=C1O[C@H]([C@@H]2OC(=O)C(=O)[C@H]2C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C(=O)c2ccc(Cl)c(Cl)c2)C1=O	104247757	YLTPVNGTESBFME-FQZPYLGXSA-N	544.126	3.587	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cccc1OC	163738580	WYXFMDSGISAUBX-QUYTYNJFSA-N	625.021	3.945	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	222463097	HRALJCODLSEIEJ-DEOSSOPVSA-N	532.037	3.631	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222565893	PVSDWVJJOUNRGP-XMMPIXPASA-N	623.488	3.582	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222566885	MTJHUQHIXXLHIN-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCc2ccccc2)cc1	222715621	BKLPZYWVKGGHHO-JOCHJYFZSA-N	507.656	3.651	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222770812	UJCJZBFEFOWZKZ-DEOSSOPVSA-N	606.528	3.917	0	40	KHAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)cc(OC)c1OC	222796159	BCFGUXCEKTYEQZ-UHFFFAOYSA-N	514.600	3.859	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222881380	RFJUDGZOJGEGIX-HHHXNRCGSA-N	573.662	3.906	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	222898447	RHAMHEBCEWWVNJ-IBGZPJMESA-N	521.655	3.713	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCc2cccnc2)cc1	223227220	HXSHGOMUVNZJCH-HKBQPEDESA-N	600.741	3.808	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223262265	YVXXGZBUJXUOJW-AREMUKBSSA-N	547.677	3.696	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223672233	DXHVYGYXLLXXPU-HSZRJFAPSA-N	517.692	3.883	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224288695	ZHVCRGFEJNJHNE-HXUWFJFHSA-N	591.899	3.654	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	224389993	AWQXUEWQGUFGMU-MHZLTWQESA-N	620.149	3.666	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2ccc(C)c(C)c2)cc1	224711437	HIPSOVJMFHBSCX-UHFFFAOYSA-N	521.683	3.956	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224769135	HUHMNGHNERDDMT-JOCHJYFZSA-N	512.047	3.679	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224808115	JSLCVKZGLNEYDT-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225143395	WTFPQKRGDFHYHQ-JOCHJYFZSA-N	538.508	3.857	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	225419480	FLGPTGUIJZDGMM-HXUWFJFHSA-N	557.644	3.510	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225519229	BZLMTCLCPCQZCG-SANMLTNESA-N	537.682	3.628	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225636050	IUKGAUPFYGPKOD-UWJYYQICSA-N	520.051	3.597	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)CN(c3ccc4c(c3)OCCO4)S(=O)(=O)c3ccccc3)s2)cc1	225818411	MQBVNEUENBUXHJ-UHFFFAOYSA-N	538.607	3.819	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(-c4ccccc4)cc3)c3sc(=O)[nH]c3S[C@@H]12	245225647	AENRQRIYZAWLBK-SFUHOGEXSA-N	518.616	3.661	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)c1	260828170	LXZUZABFLYHTJU-LBNVMWSVSA-N	561.704	3.857	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260931847	WRUZFGXIWSCVGX-XMMPIXPASA-N	505.656	3.734	0	40	KHAB	
C=C1[C@@H](O)[C@@H]2C=CC[C@H](C)C=C(C)[C@@H](O)C(=O)C=CC(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C	299806634	FTBNYQWFSWKCKW-KHBHDFKZSA-N	528.649	3.592	0	40	KHAB	biogenic,in-vitro
O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCN(C/C=C/c2ccccc2)CC1	408593413	NOCICZYRTDYFHT-YKNILIKBSA-N	532.504	3.707	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)Cc1ccc(Cl)c(Cl)c1	408613847	WLCCYXNSLHOBPP-UHFFFAOYSA-N	513.184	3.998	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)cc(I)c4OC(C)=O)c(=O)n32)cc1OCC	408943544	LOYIUWHBXVDWQL-GRTUDAEBSA-N	774.371	3.950	0	40	KHAB	
CC1=NN(c2ccccc2)C(=O)[C@H]1/C=c1/sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)Nc1ccccc1)=C(C)N=2	409022983	AKNQKBLQAYUDKZ-TZJLXGOFSA-N	553.669	3.926	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)c1O[C@H](C)CC	409149176	YNHSXLJHCJSGQV-CRRKTRLDSA-N	527.437	3.920	0	40	KHAB	
COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O	524730402	IDEWDAYPFNITEN-HMILPKGGSA-N	523.538	3.525	0	40	KHAB	biogenic
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCN(C)c2ccccc2OC)Cc2ccccc21	643554234	DFWWHZUJVOIQHH-UHFFFAOYSA-N	510.679	3.644	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cc1S(=O)(=O)N1CCC(C)CC1	854145	GHNNFSJONIZXIS-UHFFFAOYSA-N	554.756	3.669	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1OC	886145	VDGCJSBOPJLFGC-MUUNZHRXSA-N	588.621	3.555	0	40	KHAB	
Cc1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2ccccc2)cc1	890222	ZMKHXNMYDPPYSO-UHFFFAOYSA-N	549.678	3.994	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc(C)cc3C)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccncc3)n2)cc1	903997	HHDINHAYVMNNTK-LEAFIULHSA-N	539.640	3.730	0	40	KHAB	
COCCn1c(SCc2nnc(-c3ccc(OC)c(OC)c3)o2)nc2sc3c(c2c1=O)CCC3	6905293	AIKTYRHXNHFFAO-UHFFFAOYSA-N	500.602	3.953	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	8438054	NJQLGONSMNQTMM-OFRYAGADSA-N	557.024	3.586	0	40	KHAB	
CC(C)(C)C1CCC(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1	12311221	NTQMFLKVFHYMSM-UHFFFAOYSA-N	501.045	3.695	0	40	KHAB	
CCOc1ccc(-n2c(SCC(=O)N3CCN(C(C)=O)CC3)nnc2-c2c[nH]c3ccccc23)cc1	12550888	IKCCEEYVXOLBNX-UHFFFAOYSA-N	504.616	3.597	0	40	KHAB	
CC(=O)Nc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)c3)n2)cc1	13147592	MHMQGPLAGPUBLU-HOTGVXAUSA-N	514.629	3.819	0	40	KHAB	
COC(=O)c1ccc(Cl)c(NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1	13680101	LIWSMPXFAIZCOT-JOCHJYFZSA-N	500.960	3.863	0	40	KHAB	
Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1C	13734760	LXZOVEDDRMTTJZ-KUXNCQQFSA-N	504.590	3.993	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCC3)cc2)c2ccc(F)cc2)cc1	44871625	IPYYKTBDBAFXOK-UHFFFAOYSA-N	511.619	3.942	0	40	KHAB	
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1	60017928	SABKEGMUDIWJBW-UHFFFAOYSA-N	564.085	3.864	0	40	KHAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)c2C(=O)OC)C1	97963522	KZQUSJKKWYFUFH-MRXNPFEDSA-N	549.671	3.722	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2OC)cc1	100284137	HUUCUSFQAFHROE-VWLOTQADSA-N	559.648	3.854	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)c1N	100290943	ZMLFZVODRMTIPL-KSSFIOAISA-N	553.588	3.588	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)c1OC	100364686	NAEPSZGZPFGFON-SANMLTNESA-N	545.596	3.866	0	40	KHAB	
O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc(-n2cnc3ccccc32)cc1	102907654	QVAQWBYUVAVBFC-UHFFFAOYSA-N	554.628	3.869	0	40	KHAB	
CC(=O)c1ccc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)nc3ccccc3c2=O)cc1	103087550	LNSBNPSZGURFBY-UHFFFAOYSA-N	536.635	3.569	0	40	KHAB	
Cn1c(=O)n2n(c1=O)[C@]1(Cl)C3(Cl)C4(Cl)[C@@]5(Cl)C(Cl)=C(Cl)[C@@]4(Cl)[C@@]1(Cl)[C@]5(Cl)[C@@]23Cl	104285325	MOWCYPHLWHFRKH-QIWWAMJBSA-N	587.716	3.755	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	222948710	ZMNFXUMUAWGWBM-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223276965	OYJIXWIXWLQMDW-IBGZPJMESA-N	520.866	3.821	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223389012	WCHSLAUFRTZTQI-XMMPIXPASA-N	572.083	3.611	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](C(=O)NCc2ccccn2)c2ccccc2)cc1	223508447	WUBNFYWGSRFERN-MGBGTMOVSA-N	644.750	3.576	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224062314	ZBBWRIXCAOHPJW-VWLOTQADSA-N	530.735	3.682	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)cc1OC	224512878	OSFWARSFNADVJH-DEOSSOPVSA-N	517.003	3.938	0	40	KHAB	
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1	225080748	TWCBWNLTQBMQTG-UHFFFAOYSA-N	513.597	3.558	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225536888	ZOMJHXZCWWTMHG-NFBKMPQASA-N	533.691	3.500	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2	225705049	XKUOGEMKOSNFTE-IBGZPJMESA-N	596.544	3.566	0	40	KHAB	
O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)NCCSc1nc(-c2ccccc2)n[nH]1	225997142	NBXFVBHNYDKSBD-UHFFFAOYSA-N	521.668	3.614	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CCc3ccc(S(=O)(=O)NCCc4ccccc4)cc3)c2)n1	226052610	LZBSFCFCURSJPN-UHFFFAOYSA-N	516.623	3.838	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)C2CCCCC2)cc1	226075253	QPZIQLZVJSZZLW-UHFFFAOYSA-N	577.769	3.552	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	260759646	FNHNHTOBOHPADO-JOCHJYFZSA-N	517.692	3.882	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260931687	HTJRDWAPPPMTHY-OAQYLSRUSA-N	517.692	3.882	0	40	KHAB	
CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2C)cc2cc(Br)ccc21	408579266	YVSOZQDCHFDECJ-UHFFFAOYSA-N	522.197	3.933	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409083479	ATPDSZZFRVXNJA-SOUQWLJBSA-N	586.714	3.695	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc(I)c1O	409107278	QOENDIYBOFMNJK-AQIZGWBQSA-N	677.561	3.830	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C[C@H]4CCCO4)c3C)c(=O)n2[C@H]1c1ccc(C)cc1	409204224	DPMRKBXFIBWNPZ-WBMDNXTMSA-N	519.667	3.704	0	40	KHAB	
CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	409207473	UQFPTQADCSKALK-UHFFFAOYSA-N	521.683	3.934	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccc(C)cc2)cc1	409253149	DVVKIJXXKSUDLO-UHFFFAOYSA-N	543.667	3.622	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)ccc1OCC(=O)N1CCCC1	409356849	OFPDAOZBCMGAGL-HAHDFKILSA-N	539.610	3.770	0	40	KHAB	
Cc1nn(C)cc1CCC(=O)N1CCOCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1	643565602	KRYIPSMHFQAMKL-UHFFFAOYSA-N	512.994	3.983	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1	661283	JCJIUVAJLSITOP-NRFANRHFSA-N	509.628	3.991	0	40	KHAB	
Cc1ccc(-n2c(=O)c3c4c(sc3n3c(S[C@@H](C)C(=O)N5CCOCC5)nnc23)CO[C@H](C(C)C)C4)cc1	1254238	SIQKUFFXLJMGAJ-PXNSSMCTSA-N	553.710	3.840	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(F)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O	1375608	PIERTGNIERDFCV-HSZRJFAPSA-N	506.582	3.987	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	1857134	SGJAPGNMLFPNBL-QCHPHUCNSA-N	513.015	3.857	0	40	KHAB	
O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1c2c(nc3ccccc13)CCCCC2	2628104	SOIKVHFPKWAKAJ-UHFFFAOYSA-N	542.057	3.847	0	40	KHAB	
COc1cc(NC(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc(OC)c1OC	9831378	COJSIWMZLBGGMT-UHFFFAOYSA-N	513.554	3.690	0	40	KHAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1	12479972	BBMZHAGYKBNFBN-IRPSRAIASA-N	511.626	3.848	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCCO2	12484235	KXNZGHFURPKPTO-QHCPKHFHSA-N	511.600	3.921	0	40	KHAB	
COc1cc(C(=S)NCCCN2CCCC2=O)ccc1OCC(=O)Nc1ccc(Br)cc1	12551211	SXWOZHVWDNDERN-UHFFFAOYSA-N	520.449	3.753	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C(=O)N[C@@H](C)CCc3ccccc3)C(C)C)CC2)cc1	15974702	GEMOGDZIIHUKHF-BKMJKUGQSA-N	513.704	3.674	0	40	KHAB	
CCCCNC(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(Cc3ccccc3)c2=O)cc1	35427922	BEBDGNGELPLPST-UHFFFAOYSA-N	501.583	3.807	0	40	KHAB	
Cc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)S(C)(=O)=O	59885863	JWQFYZVKXFBCBQ-UHFFFAOYSA-N	552.472	3.963	0	40	KHAB	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)O	70700098	BKEPAPAGBZTIPU-KHRMYISPSA-N	559.700	3.903	0	40	KHAB	biogenic
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)CNC(=O)c2cccs2)cc1OC	100414389	SXYVEIHVFAHFNB-WXVAWEFUSA-N	569.655	3.700	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccc(SC)cc1	100746249	QFJXUSOHAFSEDP-IOKRJLGCSA-N	529.039	3.902	0	40	KHAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cc(OC)ccc21	100873194	JNONPIJQIMDLPF-RQZHXJHFSA-N	525.652	3.920	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(SC)cc1	100946236	QFJXUSOHAFSEDP-HSELDNCXSA-N	529.039	3.902	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	109761185	WLIJSMVKAFRKAU-WDONWYDGSA-N	555.052	3.782	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	197824705	MJKKCSAMHISWFI-NDEPHWFRSA-N	675.210	3.843	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)CC1	222594204	UCXIXKUNEIEMPF-MHZLTWQESA-N	598.121	3.902	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223038366	LUXHZFMTXUNDPC-JOCHJYFZSA-N	517.692	3.883	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223133932	LUBHFGTVCOLOGK-RTBURBONSA-N	509.619	3.843	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223149326	VEVBFVNYMKQCFR-NRFANRHFSA-N	538.508	3.937	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223221924	DNQUFHVVBVRACY-RBUKOAKNSA-N	568.534	3.864	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223442573	RHLBEKXFUKKUFR-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(F)cc1	223529523	BIZCLGNDGYDSCI-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223565866	IHTBHCLQGAPXMQ-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)S(=O)(=O)N(C)C)c1	223889807	IKRMMLNRCBOQLJ-NRFANRHFSA-N	532.682	3.531	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1	224247705	OSIQPNZEYMUYLY-UHFFFAOYSA-N	514.475	3.651	0	40	KHAB	
COc1ccc2c(c1)[C@H](NC(=O)CCc1cc(S(=O)(=O)N3CCCC3)ccc1OC)CC(C)(C)O2	224438942	SRGFDIFOLCKQJL-JOCHJYFZSA-N	502.633	3.840	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccccc1CN1CCCC1	224771022	RGHWVSKSBKAZIA-UHFFFAOYSA-N	539.629	3.704	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224905302	XNNVASGPFMNTNE-HSZRJFAPSA-N	524.083	3.549	0	40	KHAB	
Cc1ccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)n2)cc1	225124041	CFBRDWGVMZLELN-UHFFFAOYSA-N	504.981	3.623	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225627512	PSQYYJPBVOPEDY-DEOSSOPVSA-N	532.037	3.631	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1OCC(=O)OC(C)C	408602924	PAMBEPSGTUUCRD-IWIPYMOSSA-N	569.636	3.537	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1)c1ccccc1	408617075	FCEMVKKGGRHJER-HSZRJFAPSA-N	507.612	3.814	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)c(C)c1	408695083	PBHSUFVAOHHHCR-UHFFFAOYSA-N	523.583	3.787	0	40	KHAB	
CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OC)c(Br)c2)C1=O	409010310	BYTHCMDPKJBHOJ-PBJWJZLWSA-N	551.209	3.751	0	40	KHAB	
CCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1	409022938	IKQQUZZEEVTURI-GVMLUORFSA-N	536.650	3.993	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)ccc1OCC(=O)N1CCOCC1	409330086	JLQHBEPYFZYTBV-HMAPJEAMSA-N	651.479	3.603	0	40	KHAB	
COc1ccc(CN2CCOC[C@](O)(COc3cc(C)cc(C)c3C)C2)cc1OCCCn1ccnc1	585281666	OJZKRJHJEQUKJZ-LJAQVGFWSA-N	509.647	3.928	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3cn[nH]c3)c(=O)cc1[C@@H](NC(C)=O)CC2	604404948	KBAYSVZOGJIQDX-GMAHTHKFSA-N	581.695	3.758	0	40	KHAB	biogenic
COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC	922990	JJAOZRQJBUPZHV-UHFFFAOYSA-N	550.724	3.983	0	40	KHAB	
CCOC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccc(OC)cc3)=CC(=O)N2[C@H]1Cc1cccc(OC)c1OC	1442117	XGGCBMZWGFMFHT-FQEVSTJZSA-N	551.621	3.928	0	40	KHAB	
CC(C)(C)C(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCc1ccco1	4222356	ZGBASIVMLNWKKW-ORRJGVMRSA-N	503.665	3.843	0	40	KHAB	biogenic,in-vitro
CSCC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCC1	8876269	VVZPZNFNYYKYFX-GNKBHMEESA-N	516.667	3.935	0	40	KHAB	biogenic
Cc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)o1	12467408	VYPLCXUREKFRTK-QFIPXVFZSA-N	521.574	3.565	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	12479824	VFXCWQWPUPRKPV-YWEHKCAJSA-N	513.598	3.505	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	12481211	ARFRKCQFPYVCEP-NLFFAJNJSA-N	507.591	3.697	0	40	KHAB	
COCCN(C(=O)CCCC(=O)Nc1ccccn1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1	13027457	MOKBHSGOYRWLGQ-HHHXNRCGSA-N	510.635	3.864	0	40	KHAB	
CCOC(=O)Cc1csc(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CCCC5)n1	13028032	PTUOTAWSBXOLLX-UHFFFAOYSA-N	502.647	3.819	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCCC(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c(OC)c1	13030485	PFCNBUXGVMOSCN-MHZLTWQESA-N	519.602	3.974	0	40	KHAB	
CC[C@@H](c1nnnn1CCOC)N(CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O	13063998	ZNAWYGZCPCFQLV-DEOSSOPVSA-N	520.634	3.683	0	40	KHAB	
COC(=O)c1cc2cc(NC(=O)C3CCN(S(=O)(=O)c4cc(OC)ccc4OC)CC3)ccc2s1	20016633	YBZFDVQLXAZKDW-UHFFFAOYSA-N	518.613	3.745	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(O)=Nc4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(OC)cc1	53287807	FEZHRCBDQYGUFD-GOBJLOIFSA-N	554.422	3.541	0	40	KHAB	
CC(=O)Oc1c(I)cc(/C=c2/sc3nc4ccccc4n3c2=O)cc1I	97960161	XBALERTTZOHLNJ-OVCLIPMQSA-N	588.164	3.591	0	40	KHAB	
CC(=O)c1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc(Br)cc4Br)C3=O)CC2)cc1	100075145	WUAMJNQCEHZQMR-HXUWFJFHSA-N	535.236	3.868	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1	100335596	DFOCSCNELPANHU-PDDLMNHVSA-N	541.652	3.938	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5[C@H](c6ccccc6O)c6sc(=O)[nH]c6S[C@@H]54)[C@H]3C2=O)cc1	101175199	QYHXPBBRMBSVRE-AVDYLAPFSA-N	548.642	3.997	0	40	KHAB	
CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2)[C@H]1CCS(=O)(=O)C1	103079841	RRRNBICCCUYZDH-DTBYZMGXSA-N	548.617	3.643	0	40	KHAB	
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCc1cc(Br)cc2c1O[C@H](c1ccccc1)OC2	103129105	LWOWTSMSZYMTLL-RUZDIDTESA-N	523.339	3.804	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc(Cl)c1OCC(=O)OC	106703519	RNYIUBWZUFEFID-WQRHYEAKSA-N	504.948	3.966	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](C)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1OC	108451467	BTJKBYNFKROEEG-UUOWRZLLSA-N	605.688	3.997	0	40	KHAB	biogenic
O=C(NC[C@H]1CCCO1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223039063	QTISFOMBQUSCQF-BVRKHOPBSA-N	589.758	3.995	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223039509	GTNIOCNYPOKYFL-LJQANCHMSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223521404	AACGEUFKERGABI-HNNXBMFYSA-N	519.973	3.678	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	224061856	HWXIURLVKILBAF-QHCPKHFHSA-N	567.708	3.803	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224991221	PCVUMGHRAFOAMV-HXUWFJFHSA-N	503.640	3.500	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@@H]3COc4ccccc4O3)Oc3ccc(Cl)cc32)cc1	225268851	HSVAJFIYINYJCS-KOSHJBKYSA-N	514.987	3.561	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	225396775	LXZUGUIANODGGL-SFHVURJKSA-N	548.036	3.846	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225542720	VXOVJTMKMCTJNA-MRXNPFEDSA-N	544.899	3.810	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	225584583	IIJIEBPPEOVVIV-OAHLLOKOSA-N	518.438	3.840	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225715959	VMWZKBSKZOPAQY-IBGZPJMESA-N	538.508	3.713	0	40	KHAB	
CN1CCC(Oc2ccc(NS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)cc2)CC1	225744374	QQPLYMFTOKGUBA-UHFFFAOYSA-N	508.025	3.718	0	40	KHAB	
C/C(=C\CC[C@H](C)[C@@H]1C[C@H](O)[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C)C(=O)O	253500644	FRNXPIFXBYSDDB-ZFYOPQIKSA-N	622.840	3.885	0	40	KHAB	biogenic,in-vitro
CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)c3ccc4c(c3)OCO4)CC2)CC1	257300959	RWJAEYIABBUBGJ-UHFFFAOYSA-N	514.022	3.534	0	40	KHAB	
CO[C@H]1[C@H](OC(C)=O)[C@H](C)O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]5[C@H]4CC[C@]4(C)[C@H](C6=CC(=O)OC6)CC[C@]54O)C3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1OC(C)=O	257347013	MNURJIIJOFZLRG-UNZFBZJPSA-N	907.016	3.788	0	40	KHAB	
C[C@@H]1C[C@@H](C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC[C@H]3CCCO3)n2)C1	260707789	BYVSKTZXAPXUOR-MQSCRBSSSA-N	509.724	3.751	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260792324	NZYLJVASWJIVLX-GOSISDBHSA-N	524.083	3.755	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1	260915999	ZLEKXPCDYFCSTB-HHHXNRCGSA-N	539.673	3.919	0	40	KHAB	
CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Br)cc4)cc3)C(=O)[C@@H]12	408691460	ZZAXBTOYWBFNSU-LDQIIQMXSA-N	509.356	3.946	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408781739	DHRMDMUYSRMKSI-HZHYMEEXSA-N	530.577	3.789	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408824732	HKIAJNCBZKMVLE-WVWKGNOCSA-N	513.015	3.777	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)OC)c(I)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408835679	XWXHZPJJOLFNHN-GAISBVLPSA-N	758.372	3.868	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	408978171	KXGUJDPMIKKPCB-BIWBSIMWSA-N	541.629	3.900	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409087916	VADTZOKCACLIPS-IDQDRXHYSA-N	685.334	3.888	0	40	KHAB	
Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCC(C)C)CC3=O)cc2)c(Br)c1	409140833	SSKPKYDAVFMAIY-QGZVFWFLSA-N	502.409	3.900	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409150952	FKQZGQHZIJDXHJ-BJYVYPIYSA-N	641.746	3.970	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(I)c1O	409234160	MQGUPEUMXFDPDE-VIZOYTHASA-N	528.299	3.820	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1I	409241186	RYEIKGACPOAGLM-YBFXNURJSA-N	703.271	3.932	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Cl)n2C)cc1	409358840	MHWWGQDUFNSLBF-AWEZNQCLSA-N	501.996	3.867	0	40	KHAB	
OC[C@H]1[C@H](O)C[C@@H](NCc2ccc3c(c2)OCO3)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1	604382580	SPJTZGSEFKBCJM-GXRSIYKFSA-N	501.505	3.581	0	40	KHAB	biogenic,in-vitro
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1OC	906159	OOGONOJKTCOVRK-RBISFHTESA-N	535.645	3.646	0	40	KHAB	
Cc1cccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)CC2)c1C	922877	FSWMJXUPYBZGFO-UHFFFAOYSA-N	513.685	3.635	0	40	KHAB	
CC(C)[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	1418917	GKJGMIWLJLFMHN-SANMLTNESA-N	503.534	3.991	0	40	KHAB	
COc1ccc(OC)c(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c1	2683218	KNDUTUDVWNNQSO-IGSWSUAKSA-N	524.664	3.926	0	40	KHAB	
COc1cc([C@@H](C(=O)NC(C)(C)C)N(CCc2ccccc2)C(=O)c2cnccn2)cc(OC)c1OC	6074783	QVOCRULPWIERHV-DEOSSOPVSA-N	506.603	3.843	0	40	KHAB	
CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccccc2OC)cc1	9369078	BWYRGRYBAILQDQ-UHFFFAOYSA-N	507.572	3.928	0	40	KHAB	
COc1cc(-c2cc(NC(=O)COCc3cc(-c4ccc5c(c4)OCO5)on3)on2)cc(OC)c1OC	9436199	YXMPIYFZHCMCTF-UHFFFAOYSA-N	509.471	3.906	0	40	KHAB	
Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c(Br)c1	12404009	AOTIJRJDDSCFRJ-UHFFFAOYSA-N	505.394	3.983	0	40	KHAB	
COc1cccc([C@H](C(=O)NC(C)(C)C)N(CC(C)C)C(=O)CCC(=O)Nc2cc(C)on2)c1OC	12491573	XWATYBCASAZNHP-HSZRJFAPSA-N	502.612	3.860	0	40	KHAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O	13713773	WTMMVJRKAGIISV-HSZRJFAPSA-N	507.678	3.743	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1	13943428	CJKLGMVQFROHLW-JAORQVBISA-N	513.413	3.569	0	40	KHAB	
CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)[C@H](C(=O)NCCC(C)C)c1cccnc1)OCO2	17357117	NKXYCCDTKMXLEO-NDEPHWFRSA-N	542.596	3.694	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2)cc1OC	17376740	YYAJTZJFZHVUTB-WXVAWEFUSA-N	551.665	3.873	0	40	KHAB	
CCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	20043495	VXWLXPDXBNFYPW-UHFFFAOYSA-N	522.465	3.769	0	40	KHAB	
COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	20060919	FJMMCFGLFLZTST-UHFFFAOYSA-N	512.584	3.941	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1cccnc1	20083169	CAPGEVYQZTYENC-MHZLTWQESA-N	509.614	3.965	0	40	KHAB	
Cc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1C	20453959	JVQBGQYEHAPOSE-UHFFFAOYSA-N	516.645	3.684	0	40	KHAB	
C[C@@H](NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	22365496	KQSJNAVVOWNXBJ-LLVKDONJSA-N	513.852	3.694	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccccc4)CC3)cc2c1	22866326	YHSYLKDZCWCDQB-LJAQVGFWSA-N	535.652	3.869	0	40	KHAB	
CCCn1c(SCC2=C(C(=O)OCC)[C@H](c3ccco3)NC(=O)N2)nc2sc3c(c2c1=O)CCC3	24032064	AOTQZVMRGSKTAU-IBGZPJMESA-N	514.629	3.913	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1C(=O)N1CCOCC1	26117496	WLXFVWZCEZOFCY-UHFFFAOYSA-N	517.673	3.744	0	40	KHAB	
O=C(Nc1ccc(I)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	44901860	UGCFTKHZUYTKNU-GOSISDBHSA-N	512.413	3.904	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](CCSC)C(=O)O	70701570	DRJMEEXDIZBUDE-HJNYFJLDSA-N	549.734	3.809	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC)c(=O)n2[C@H]1c1cccc(OC)c1	100303970	TYEGHVDXKRNSTN-IMEWXKHHSA-N	543.439	3.578	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	100336838	KJXPMZVDZLNRKY-RBJSKKJNSA-N	531.588	3.644	0	40	KHAB	
COc1cc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccc(C)cc2)ccc1-n1cnnn1	100353066	ZKXBHDNEKMSXQL-LJAQVGFWSA-N	567.654	3.661	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(=O)(=O)c2ccccc2)cc1Cl	215899822	MZMYKFTZJPTWKW-UHFFFAOYSA-N	582.100	3.878	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1	215956580	JCHIKCOERRFJMP-UHFFFAOYSA-N	529.640	3.841	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)Nc1ccc(CC(=O)N2CCCC2)cc1	222719844	NLZKJHNOSVOINV-UHFFFAOYSA-N	519.623	3.620	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	222895683	DPHXEYOYQNHMDD-HXUWFJFHSA-N	514.047	3.741	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223195731	FEIZANHLLWPPQR-QFIPXVFZSA-N	533.691	3.500	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1	223436899	MYTHYTDKDXSSPO-MUUNZHRXSA-N	522.045	3.937	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	223519382	QEVZFIWMFGSNEZ-IZEXYCQBSA-N	593.746	3.991	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223815245	UDWWDPFJNKLSLO-XMMPIXPASA-N	534.698	3.779	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2Cl)c2ccccc2OC)cc1	223821705	LGTBDRVGOUOBCF-UHFFFAOYSA-N	504.992	3.748	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224088386	NHUHNFGVNIVGLU-LJQANCHMSA-N	527.609	3.848	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	224132564	MTHORGRVTYXDIG-SFHVURJKSA-N	538.508	3.856	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccc(Cl)cc2)cc1OC	224375535	UUSZSUPDAKOAHJ-UHFFFAOYSA-N	652.191	3.922	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224576860	SZEWQKXMWGSPEE-FQEVSTJZSA-N	530.474	3.712	0	40	KHAB	
COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NS(C)(=O)=O)c2)c1C	225478667	WPGQAEFHBLOSPI-ZEQRLZLVSA-N	529.688	3.704	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)cc1	245229615	BYXBNRBEEOENIB-NLKCBODFSA-N	552.071	3.620	0	40	KHAB	
O=C(CN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5ccco5)[C@H]34)[C@H]2C1=O)Nc1ccc(Cl)cc1	245235789	NLZOBSTUZGCGQY-LGFWNALESA-N	542.038	3.795	0	40	KHAB	
Cc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260902610	DXWIYJVWTOQNKN-OAQYLSRUSA-N	545.702	3.644	0	40	KHAB	
Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(Br)ccc1Br	408595325	HFLGWEHCAADADK-UHFFFAOYSA-N	529.214	3.594	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1	408700273	CEYFJWSBXCEKHH-UHFFFAOYSA-N	581.672	3.922	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3OC)cc2)c(OC)c1	408700619	JANPUVXHWGJQEX-UHFFFAOYSA-N	589.692	3.940	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OC(C)C)cc4)c(=O)n32)cc1OCC	408938081	RPSWFLYSRILZGD-RVEICJNFSA-N	522.623	3.603	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(C)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409102425	STTYWIUYNHJDOQ-RGFRMHDHSA-N	558.704	3.921	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)S(=O)(=O)c2ccccc2)cc1	409326994	PRVQMPPLGPMUNJ-UHFFFAOYSA-N	545.683	3.950	0	40	KHAB	
COc1ccc([C@@H](CC(=O)Nc2ccc3occc(=O)c3c2)c2c(O)cc(C)oc2=O)c(OC)c1OC	524730199	ZMOPOXYMSHRCCI-QGZVFWFLSA-N	507.495	3.947	0	40	KHAB	biogenic
CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccnn2C(C)C)CC(=O)N1	643557369	ZASAACKCUDEKDZ-FQEVSTJZSA-N	518.058	3.693	0	40	KHAB	
CC(C)CCN1CCOCCOc2ccc(C(=O)NCCS(=O)(=O)N3CCCC3)cc2Cc2cccc(c2)C1	643580842	WPIBWQRGISOIIH-UHFFFAOYSA-N	557.757	3.690	0	40	KHAB	
Cc1ccc(NC(=O)CN2CC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)cc1F	1615124068	CUWTYMQKVXFCGC-FMYROPPKSA-N	576.713	3.754	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3ccccc3)CCOCC2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	2037958866	PNYULWHDLAHODJ-ACHIHNKUSA-N	654.808	3.788	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)S(=O)(=O)c2ccc(OC)cc2)cc1	919582	WKOPRFCHTRPUGW-UHFFFAOYSA-N	522.579	3.708	0	40	KHAB	
CC1(C)CC(=O)c2c(C(=O)N[C@H](Cc3ccccc3)C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)coc2C1	1280647	VWWWZLJQMLWHBR-QZNHQXDQSA-N	527.621	3.583	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	2189641	JAWMWMZGRQFGEN-GJFKPFFXSA-N	522.623	3.603	0	40	KHAB	
CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(F)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1	3248671	YHXTZRWXYSLJJN-UHFFFAOYSA-N	506.939	3.865	0	40	KHAB	
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)cc2)s1	4522221	XVJDPUMQAURDNY-IAGOWNOFSA-N	563.727	3.820	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4nc5ccccc5s4)CC3)cc2c1	6408781	WSSHXRYFMXDSCC-CPJSRVTESA-N	542.669	3.523	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1	6600115	HXFQLORFCKULSP-HHHXNRCGSA-N	568.650	3.552	0	40	KHAB	
CCOc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC(C)(C)C)c1ccco1	6631434	FEUWQOOMERGOHN-QHCPKHFHSA-N	506.563	3.922	0	40	KHAB	
CC[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21	8694405	NSEFRWUZVJSUDD-AREMUKBSSA-N	530.604	3.853	0	40	KHAB	
Cc1cccc(C(=O)Oc2ccc([C@@H]3c4c(n(C)c(=O)n(C)c4=O)N=C4c5ccccc5C(=O)[C@H]43)cc2)c1	8837483	SYDLZDUBIDAHPS-GOTSBHOMSA-N	505.530	3.690	0	40	KHAB	
CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)sc2c1	9404310	KYFDUXYGTXOFTN-UHFFFAOYSA-N	513.622	3.704	0	40	KHAB	
Cc1c(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C	16249154	MYSUGKRBQGNFDJ-UHFFFAOYSA-N	516.929	3.561	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1	22229376	QQOVZWUUGWKFQN-UHFFFAOYSA-N	509.628	3.594	0	40	KHAB	
COc1ccc(S(=O)(=O)Oc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2Br)cc1	98044496	SLZAJYHBJSLAEA-BKUYFWCQSA-N	543.420	3.996	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3F)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)o1	100290804	ZBCDHEGHZSXJPQ-GJZUVCINSA-N	550.566	3.585	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc3c(n2)[nH]c2c(OC)ccc(Cl)c23)cc1	100454968	AEUKWXMYFYOYLJ-UHFFFAOYSA-N	535.051	3.929	0	40	KHAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(OC)ccc21	100877025	KCFCXBPWJHNUSH-DQSJHHFOSA-N	551.646	3.767	0	40	KHAB	
CC(C)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)cc2)cc1	101034158	UFELVXLNVFXXFE-IFMALSPDSA-N	521.639	3.943	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1	101589984	LMIRZYCFBUFMOF-GWMMUDDPSA-N	522.513	3.739	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	163675391	IFQJNZSHVQPQMW-PLQXQRLBSA-N	692.528	3.744	0	40	KHAB	
CC(C)[C@@H]1NC(=O)N([C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C1=O	206509495	CDGZDJUYEAMJKJ-GKXKVECMSA-N	550.681	3.919	0	40	KHAB	in-vitro
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(OCc4ccccc4)cc3)S(C)(=O)=O)cc2)n1	216278429	HPWUGVMKQFMWFL-UHFFFAOYSA-N	595.703	3.878	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222518642	WUVZNHPEDLIPNI-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222563964	WDXSYTDREZVSKT-HXUWFJFHSA-N	544.073	3.848	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222709259	BOZMGJLLHJPLKD-HXUWFJFHSA-N	527.618	3.949	0	40	KHAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)cc1	222722318	PHGBFQOQSDQKLA-UHFFFAOYSA-N	537.638	3.994	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)NCCCOC)c2ccccc2)cc1	223449877	LQEKAKAZIVSIEI-LJAQVGFWSA-N	569.699	3.979	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223575522	DDJZMFXWOYCPQF-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223647495	HNDKRJWHTSZRBP-QFIPXVFZSA-N	554.109	3.845	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	224117735	OTRSHEFYFBLQBJ-HHHXNRCGSA-N	537.682	3.975	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224145766	RNGMRRANQCMJFK-QGZVFWFLSA-N	571.513	3.533	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224187477	VJNCJWJSKSKAMA-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224469464	WAMPMZUVQAHTAX-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2cccc(Cl)c2)cc1	224554445	HJTAWVAFLSAFPP-UHFFFAOYSA-N	544.073	3.693	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224660049	ZVSYGVHXHBDWCK-IBGZPJMESA-N	597.519	3.923	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224994950	OCLVMXFMZHSBTM-OAQYLSRUSA-N	599.681	3.744	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	260830763	HICBKTFAULALOZ-GOSISDBHSA-N	572.636	3.565	0	40	KHAB	
O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1nc(-c2ccccc2)cs1	408541712	FJRLWOAIMSJHKC-UHFFFAOYSA-N	505.629	3.728	0	40	KHAB	
Cc1c(Cl)cccc1NC(=O)c1cc2cc(Br)ccc2n1NC(=O)C(=O)NC[C@@H]1CCCO1	408578950	XHLUISLQXXHQKP-INIZCTEOSA-N	533.810	3.983	0	40	KHAB	
NC(=O)C1CCN(C(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CC1	409061891	JQSYFCDZSAALBG-UHFFFAOYSA-N	518.850	3.562	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1	409122932	CWXYEGAVXRKWNW-FYJGNVAPSA-N	578.018	3.790	0	40	KHAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)N(c1ccccc1)S(C)(=O)=O	409409921	KAVCOIBQGGQWPS-INIZCTEOSA-N	508.021	3.934	0	40	KHAB	
COc1ccc(-c2cc(C(=O)N3CCC4(CCCCNC(=O)c5ccccc5OC[C@@H](C)NC4=O)CC3)n(C)n2)cc1	643560970	QUOWHHADNHOLHF-JOCHJYFZSA-N	573.694	3.816	0	40	KHAB	
CN1CCN(C(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCCCCCCCCCOc3ccccc3C(=O)N2)CC1	1615160337	ONJTYCODHSAGCJ-CONSDPRKSA-N	633.834	3.696	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(CCCN1CCOCC1)C(=S)Nc1cccc(Cl)c1)OCCO3	891236	DTTHUWRMSPYMAL-UHFFFAOYSA-N	529.062	3.874	0	40	KHAB	
CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	1774474	FCKZTIJDEVLPKU-UIOOFZCWSA-N	509.562	3.666	0	40	KHAB	biogenic
O=C(COC(=O)[C@@H](O)[C@@H](O)C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1	5742539	RMDFHSAYMLJMGB-RNPORBBMSA-N	538.552	3.894	0	40	KHAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1	6973496	JSQLUNNOGVIEHM-QHCPKHFHSA-N	539.633	3.805	0	40	KHAB	
Cc1c(C)c2c(OCC(=O)N[C@@H](CC(C)C)C(=O)NC[C@@H]3CCCO3)cc3c(c2oc1=O)CCC(C)(C)O3	8878274	VTQSQODRLZIUIF-FPOVZHCZSA-N	528.646	3.718	0	40	KHAB	biogenic
COCCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	12528105	WLPXUEKXGBQWFW-UHFFFAOYSA-N	511.619	3.625	0	40	KHAB	
CC(=O)c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cc1	12532494	IGHJCMDGKSAPSD-UHFFFAOYSA-N	505.662	3.855	0	40	KHAB	
COc1ccc(OC)c(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)c1	20006323	DTFWRKUWRMZESC-NRFANRHFSA-N	504.992	3.894	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(F)c(F)c2F)cc1OC	20011292	AIHRSGOGGWCCGJ-UHFFFAOYSA-N	508.518	3.993	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)CC)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22866503	HNCFMETTXQEKDT-HHHXNRCGSA-N	543.672	3.858	0	40	KHAB	
COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC	26464659	BARWTURYWRLQGB-VCHYOVAHSA-N	504.948	3.884	0	40	KHAB	
CC[C@@H](Sc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)N2CCN(c4ccccc4)CC2)cc1)OCO3)C(=O)N1CCOCC1	33357895	NPSCLUSINPMFKF-WJOKGBTCSA-N	655.777	3.865	0	40	KHAB	
C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(OC)cc1	34828576	QLGZPZLZUZLZNZ-NTUHNPAUSA-N	523.615	3.550	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cc(Cl)cc(Cl)c4)[nH]c(=O)c32)cc1	40399459	UEFWCQMVJSKYDQ-MRXNPFEDSA-N	501.330	3.843	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1	59852696	QOXYMRHPJBZGDH-UHFFFAOYSA-N	545.683	3.833	0	40	KHAB	
O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O[C@H]1CC(O)=NC1=O)OCc1ccccc1	64219561	AHQQFRYKXPUWHR-ZEQRLZLVSA-N	502.523	3.902	0	40	KHAB	
Cc1ccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1Cl	67338189	KJROOXQLGSMZTA-UHFFFAOYSA-N	502.040	3.762	0	40	KHAB	
Cc1nn(CC(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccccc4)CC2)n3C)c(=O)c2ccccc12	97956951	SHHQPRBXTRNRQA-UHFFFAOYSA-N	535.652	3.595	0	40	KHAB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1	100323887	PUKWQBHUSTUDDN-DEOSSOPVSA-N	547.612	3.990	0	40	KHAB	
COC(=O)c1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2cccc(OC)c2)C(=O)Cn2nnc3ccccc32)cc1	100352956	MHPIFVBQKOSJMN-MHZLTWQESA-N	543.624	3.911	0	40	KHAB	
O=C1C(=O)N(CC(=O)N(Cc2cccnc2)[C@H](C(=O)Nc2ccc3c(c2)OCO3)[C@@H]2CC=CCC2)c2ccccc21	103550036	OKWWKQVZFWORBC-PIKZIKFNSA-N	552.587	3.732	0	40	KHAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	139739943	GPAGDQSZPCJGGD-OAQYLSRUSA-N	552.078	3.731	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223193347	PMPHWJOLKWZQGS-HHHXNRCGSA-N	521.683	3.846	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	223803671	LEUISSLOCIYOAA-IBGZPJMESA-N	550.519	4.000	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223892263	ZEQMJFHARSWXJM-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224141847	JBQNWZFNURKVBO-RUZDIDTESA-N	528.719	3.782	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224588856	ZVGLLVRAGGHXJW-HHHXNRCGSA-N	597.734	3.645	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224686145	YCSAEJORNBBACM-QGZVFWFLSA-N	601.482	3.672	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1	225186120	XJECTLWBQMUGSR-LJQANCHMSA-N	500.020	3.699	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225263454	OMOKQGFFRQYZFY-NRFANRHFSA-N	542.471	3.688	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225642361	CUQVOIYPNMALHR-KRWDZBQOSA-N	529.490	3.548	0	40	KHAB	
COc1ccc(CN(CC(=O)O)C(=O)[C@H]2OCC(=O)N(Cc3cccc(Cl)c3)[C@@H]2c2ccccc2)cc1	257247860	JAXAAFXGOZJUAT-SXOMAYOGSA-N	522.985	3.931	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)[C@H](C)C(=O)NC(C)C)cc1	260751219	PWPGUGYKVPDWPA-JOCHJYFZSA-N	553.681	3.841	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260806491	RXQWJLUKQVMYRW-QGZVFWFLSA-N	554.507	3.556	0	40	KHAB	
Cc1ccc(C)c(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260874431	MBFYQOUHVNJYEJ-OAQYLSRUSA-N	505.656	3.931	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	260999957	ROEGQKJAWRNJDN-OALUTQOASA-N	524.083	3.755	0	40	KHAB	
CCc1ccccc1N(CC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccccc1	408608566	NZUIUOKWIQCOSV-UHFFFAOYSA-N	512.584	3.887	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	408630895	XPPSLUYSTCLGOO-UHFFFAOYSA-N	569.680	3.921	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)ccc1Br	408662746	XSXPFSYQFZNGCU-GFCCVEGCSA-N	543.201	3.740	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(C)c(C)c3)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	408715105	MAOYKGRFVOJBIC-UHFFFAOYSA-N	555.722	3.649	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1	408738526	LKGGAUPLZVDIRU-PBMMVTTKSA-N	506.624	3.986	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409030903	ILHGYHQSHHNZHH-CWPZDHDOSA-N	638.739	3.935	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)c1OC(C)=O	409041367	VDTJHZHGXYJZNX-XOYGFPHKSA-N	585.476	3.885	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccccc1	409205886	QHPNSHLWTWHLTM-UHFFFAOYSA-N	549.438	3.743	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(C)cc3)S(C)(=O)=O)cc2)c1	409409886	JUOUZPKLGMVTHR-SFHVURJKSA-N	547.655	3.606	0	40	KHAB	
CSCC[C@H](C(=O)Nc1ccc(I)cc1C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O	514387307	GJMIJKFNADHKOM-YQQAZPJKSA-N	500.402	3.835	0	40	KHAB	
CCCCC(=O)N1CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(C)=O)C[C@H](C(C)C)[C@H]1c1cccc(F)c1	643586883	HRXMIXIDMWGOAK-IJAHQDPLSA-N	538.701	3.554	0	40	KHAB	
CCCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)Cn2cncn2)Cc2ccc(Cl)cc21	643588497	GKYUVAHYSVVQKR-UHFFFAOYSA-N	509.054	3.999	0	40	KHAB	
COCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)Cc2nonc2C)Cc2ccccc21	643589377	WSBBNERGWSOUMG-UHFFFAOYSA-N	540.064	3.878	0	40	KHAB	
CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)Cc3ccccc3Br)CC2)CC1	2037905514	TZYVLPAFCHYLBJ-UHFFFAOYSA-N	528.491	3.844	0	40	KHAB	
Cc1ccccc1[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	1341888	MDDHLPDABKOXDQ-KPURRNSFSA-N	541.608	3.534	0	40	KHAB	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@@H]2[C@@H]2CCCN21	2453526	URJKLHVZISVBLJ-FXKZBUDASA-N	500.780	3.842	0	40	KHAB	
Cc1cccc(-n2c(SCCN3C(=O)c4ccccc4C3=O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1	3285848	JBTNFVLYAWTSGI-UHFFFAOYSA-N	547.662	3.881	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1	6281358	DXYXWKWHMURHTH-DEOSSOPVSA-N	503.538	3.609	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1	6601450	OXPWKMVRQQLGDA-QPPBQGQZSA-N	551.669	3.523	0	40	KHAB	
COC(=O)C1=c2s/c(=C\c3ccccc3)c(=O)n2C(N)=C(c2nc3ccccc3s2)[C@H]1c1ccccc1	8448517	LBMMBLHHCXPUHB-CSMMYAOASA-N	523.639	3.754	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	8451658	RRWICSAOEFNTFJ-PDRCNJOPSA-N	585.682	3.764	0	40	KHAB	
COc1ccc(NC(=O)[C@@H](c2csnn2)N(Cc2ccccc2)C(=O)CN2C(=O)c3ccccc3C2=O)c(OC)c1	8748565	HTDAAHAKFUNYBI-AREMUKBSSA-N	571.615	3.560	0	40	KHAB	
COc1ccc(-c2nnc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)n2CCc2ccccc2)cc1	14360809	JCFVDJKEXVXTTE-UHFFFAOYSA-N	523.640	3.575	0	40	KHAB	
COc1cccc(N2CCN(c3ncc4c(n3)C[C@@H](c3cc(OC)c(OC)c(OC)c3)CC4=O)CC2)c1	20101897	WMYMBXOQOHCVOP-GOSISDBHSA-N	504.587	3.750	0	40	KHAB	
COc1cc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC	23158043	HWFTYZDFYWARKG-NRFANRHFSA-N	513.595	3.881	0	40	KHAB	
COc1cccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1	24192867	WMCFQQWEVPMDBW-JOCHJYFZSA-N	513.388	3.832	0	40	KHAB	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)C45CC6CC(CC(C6)C4)C5)CC3)cc21	29748024	JUGJNAIDTYGORN-UHFFFAOYSA-N	540.661	3.598	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)cc1OC	38145187	VLTFOMXJQFAJIV-YKGWIAGDSA-N	571.634	3.721	0	40	KHAB	
COc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)Nc4ccccc4Cl)CC3)nc2s1	41085864	VOZARSOXPACVER-UHFFFAOYSA-N	511.007	3.830	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN3c4ccc(F)cc4-c4ccccc4S3(=O)=O)cc2)n1	59924071	VUZIKTGNBKIACG-UHFFFAOYSA-N	553.597	3.539	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n32)cc1	97959639	LTIUFYVMOPWWMY-ZDQFFALBSA-N	525.586	3.581	0	40	KHAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C34C[C@@H]5C[C@@H](C3)CC(n3cnc(Cl)n3)(C5)C4)cc2)no1	102141420	HWPVFVMKOCNGIF-MTPGRUBUSA-N	517.011	3.963	0	40	KHAB	
C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2	103139047	BUCDEMOGNHAXSL-NRFANRHFSA-N	621.741	3.905	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	103863261	LOVFURGVZFGNJB-ZEKHAJRLSA-N	542.613	3.658	0	40	KHAB	
CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(I)cc3)cc2)CC1	105316846	BGFNOEXTRSQMPY-UHFFFAOYSA-N	536.439	3.867	0	40	KHAB	
Cc1c(NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)c(=O)n(-c2ccccc2)n1C	113515609	CGXUEJLWMHMUSO-UHFFFAOYSA-N	537.617	3.689	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222511350	CHYAOERPXXWPBN-XMMPIXPASA-N	562.063	3.640	0	40	KHAB	
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)s2)cc1	222676898	WXOGVQMCCHAJKY-UHFFFAOYSA-N	504.981	3.623	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223078601	TYXIDONBFWWKKL-INIZCTEOSA-N	560.461	3.827	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223085551	AALJKUFGNQTGED-FQEVSTJZSA-N	517.692	3.917	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223190944	PKDSVSUEMSWFHV-NRFANRHFSA-N	516.010	3.718	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223693975	PEMJOGHUJXQSQZ-HSZRJFAPSA-N	513.660	3.643	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224184592	XIISPFZKLYEWMM-XMMPIXPASA-N	543.686	3.746	0	40	KHAB	
COc1cccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)c1	224363727	WFFRXSIIBUAXRU-UHFFFAOYSA-N	601.747	3.569	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)cc1	224726668	GXDIIJKWXUAGKF-UHFFFAOYSA-N	511.619	3.554	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224930319	DJHLRTXUUXHHQI-DEOSSOPVSA-N	561.701	3.550	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC(C)C)c1ccc2c(c1)OCO2	224948147	GZPLTCPTWMTOPZ-SANMLTNESA-N	583.682	3.875	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225083047	QUYREEJYBAOCCK-NRFANRHFSA-N	513.582	3.805	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	225383832	GXKHPXSHBAZICG-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225531547	QUKCYTFGNZAGMQ-VWLOTQADSA-N	572.525	3.910	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225596303	PFERSUNLIRWDBM-DYESRHJHSA-N	512.047	3.967	0	40	KHAB	
Cc1ncc(CN2CCC3(C/C=C/COc4ccccc4C(=O)NC[C@@H](Cc4ccccc4)NC3=O)CC2)cn1	257326684	WYEUHABPFSAURG-OVWDNRNUSA-N	539.680	3.863	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260572228	LNBNHELCLMZLQM-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
COc1ccc(OC)c(N([C@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c1	260764829	MVZMSHLXMWZORW-CQSZACIVSA-N	508.647	3.641	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260781991	JAXVQSGUCSVLOF-LJQANCHMSA-N	536.094	3.899	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	260839612	ATDKUYLUEKTDFD-HHHXNRCGSA-N	597.709	3.918	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2	260960348	XKUOGEMKOSNFTE-LJQANCHMSA-N	596.544	3.566	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	261074449	QFSWZFDFUMQECA-ROUUACIJSA-N	584.533	3.564	0	40	KHAB	
Cc1ccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC[C@@H]2CCCO2)c(C)c1	408575875	LIHNKIYZQMWWDE-SFHVURJKSA-N	513.392	3.638	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c2=O)=N1	408859215	QYADDVMOULBFDI-GOOXQAOHSA-N	616.534	3.779	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(I)c3O)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	409058572	YWLLQSIZHSCDAC-IDQDRXHYSA-N	715.360	3.897	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(I)c3)c(=O)n2[C@H]1c1ccccc1OC	409095886	IWTKFQOXLPCULG-QFVBLGFASA-N	587.483	3.717	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC	409102488	AISYUVZGGUFTKO-OCEWKHMESA-N	514.651	3.604	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409114214	GLNBKFPHARHCEF-ONQGDUAMSA-N	566.683	3.896	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1	409150792	DSFACBYSZMYZDW-HDTMOYDISA-N	653.757	3.572	0	40	KHAB	
COc1ccc(OCCN(C)C(=O)[C@@H]2CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc3ccccc3C(=O)N2)cc1	1615086906	SGFKLQFLTRTWJC-MHZHKKNFSA-N	624.779	3.518	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(C)c1	903502	XEIOJKPVMISBPB-JOCHJYFZSA-N	506.607	3.536	0	40	KHAB	
COc1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1	933276	PIBAHJOZWMGZGR-UHFFFAOYSA-N	500.642	3.835	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)sc2c1CC[C@@H](C)C2	3409501	URTGPKQJMQGHMM-CQSZACIVSA-N	509.584	3.501	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N	6074458	LOGPTGJCJIXCNM-QGZVFWFLSA-N	506.053	3.838	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1OC	6074876	MXCWNFVVXYKEBQ-VWLOTQADSA-N	538.624	3.924	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)O[C@H](C)C(=O)N(C)c1ccccc1	6144269	KHRYQDMZQMMTIA-OAQYLSRUSA-N	562.648	3.802	0	40	KHAB	
CCC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccccc1F	6501428	JKDWAVLZMNRUQP-JOCHJYFZSA-N	524.597	3.757	0	40	KHAB	
CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccc2c(c1)OCO2	8876235	AVASWAWPHQXNIE-WSNOQYBDSA-N	509.628	3.611	0	40	KHAB	biogenic
CCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1C=C(C)C2(C)[C@@H]2C(=O)N(c3ccccc3OCC)C(=O)[C@H]12	9349631	GZPLGBMBZBCHRF-OCWKPRLDSA-N	514.578	3.991	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@@H](C(=O)NC2CCCC2)c2c[nH]c3ccccc23)c1N	12467772	ZVVUZGGWPULMCC-JOCHJYFZSA-N	502.600	3.752	0	40	KHAB	
CCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)NCc3ccco3)c2)cc1	12533230	DDRBVZJPDIUSHB-UHFFFAOYSA-N	513.572	3.606	0	40	KHAB	
Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@@H]1[C@@]1(C3)C(=O)N(Cc2ccccc2)C(=O)N=C1O	13817416	BITMRRAXHAAVAT-WVXBCFDCSA-N	519.561	3.768	0	40	KHAB	
O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1	16479086	HXVHYQYFENSPHD-XNTDXEJSSA-N	503.668	3.778	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1	19856705	WSLWGROPRLPVLU-UHFFFAOYSA-N	509.628	3.822	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC)c(OC)c2)cc1Cl	20006325	HSBYNZNNMLIXSC-FQEVSTJZSA-N	504.992	3.894	0	40	KHAB	
Cc1cc(C)cc(NC(=O)CSc2nnc3n(C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n23)c1	33256836	OCHKUMXNZPZHFK-UHFFFAOYSA-N	504.616	3.601	0	40	KHAB	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC2CCC(C(=O)O)CC2)CC1	70699479	NHOHTKXYTIONDI-AJPKXHFHSA-N	554.688	3.850	0	40	KHAB	biogenic
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)/C=C/c3ccccc3)C(C)=C1C2(C)C	95909704	PPZXDJGRIUOJEB-ODILUHENSA-N	716.780	3.917	0	40	KHAB	biogenic,in-vitro
Cn1c(=O)c2c(nc(Oc3ccc(Br)cc3)n2Cc2cccc(Br)c2)n(C)c1=O	97949514	MWUDVKCAJIPZNN-UHFFFAOYSA-N	520.181	3.799	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2OC)cc1	100272983	IXNICLVFAQIOOF-QHCPKHFHSA-N	539.658	3.700	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCCC3)c3cccs3)n2)cc1OC	100277148	LCVWBSDMMYWAIB-LVXARBLLSA-N	568.700	3.617	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccc(Cl)cc2)C(=O)CNC(=O)c2ccco2)cc1OC	100412978	KVHJWWWXHPZJCV-QDPGVEIFSA-N	584.069	3.788	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2cccc(Oc4ccccc4)c2)c2sc(=O)[nH]c2S[C@@H]31	101175025	XYOJDILCFFZOTH-FQTHOKKWSA-N	534.615	3.787	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)NC)c2)c1	103033470	ZDKXZRREBGLICI-UHFFFAOYSA-N	538.047	3.724	0	40	KHAB	
CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	103506131	SNZRZVFOABZRKR-FEYWKWKCSA-N	533.675	3.645	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	103904088	NUESPHRLEDHVCH-GKTKDVHMSA-N	598.633	3.804	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3Br)c(=O)n2[C@H]1c1cc(OC)ccc1OC	105497733	ONBDDWRCZLKHAW-JUTHHCEFSA-N	573.465	3.587	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1	216292985	CULKDJLUKPNPOG-UHFFFAOYSA-N	529.640	3.557	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	222761818	YSMBOKTXIUMYAR-SFHVURJKSA-N	538.508	3.856	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223100969	XUQKBXRLANCURY-MHZLTWQESA-N	537.682	3.628	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223161702	FMPPGMRZHXMRIU-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)cc1	223209278	LPHPLHAERLXOJM-RPBOFIJWSA-N	506.628	3.823	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	223477461	OGSFZBWRXMGMTB-SANMLTNESA-N	523.655	3.841	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	223488248	XHNTVMJXIKJHTI-NRFANRHFSA-N	525.671	3.948	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224214743	APZHUAZGJPQAIW-QHCPKHFHSA-N	503.640	3.766	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1C	224254327	QPANIYPWDSMFSB-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224276019	AJFDWWPTSNEELO-DEOSSOPVSA-N	525.671	3.786	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224940280	UCZITYSSVFKIKU-SANMLTNESA-N	543.636	3.896	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225036180	FJJYLXUBDHANCI-LEWJYISDSA-N	531.675	3.602	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225225283	YWYRIIZCWBVDMD-GOSISDBHSA-N	571.513	3.535	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225385257	MHBXAKIPDCUAPP-DEOSSOPVSA-N	517.692	3.883	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCC3(c4ccccc4)CCOCC3)Oc3ccccc32)cc1	225415211	MDMCYZSHKUFFQC-SANMLTNESA-N	522.623	3.516	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1	225684408	XCHATYLPQAWJNN-QHCPKHFHSA-N	567.708	3.884	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c1	226007299	RLKZFWMAONNJAX-UHFFFAOYSA-N	558.520	3.628	0	40	KHAB	
CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@](C(=O)OC)(c2ccccc2)N[C@H]3c2ccc(OC)cc2OC)cc1	245229956	IWHMRSBUTHUYLK-TUAOVVRQSA-N	530.577	3.621	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1	253487528	LMIRZYCFBUFMOF-XUJYPJAKSA-N	522.513	3.739	0	40	KHAB	
CC[C@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@H](OC)[C@H](C)C(=O)N[C@H](C)[C@H](O)c1ccccc1)OC)N(C)C(=O)[C@H](NC(=O)[C@H](NC)C(C)C)C(C)C	255968475	DASWEROEPLKSEI-PBSQWEOMSA-N	717.993	3.530	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260710475	COHOIXKSPSEKRX-JOCHJYFZSA-N	517.692	3.882	0	40	KHAB	
Cc1cc(C)cc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260761015	SJTKVQKYDNBVBR-OAQYLSRUSA-N	505.656	3.931	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260885846	CMPLTHAHIMCRRA-GOSISDBHSA-N	524.083	3.837	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	260965649	LQVDEYUQWBHZMW-JTSKRJEESA-N	512.047	3.967	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2ccc(C)c(Cl)c2)cc1	408616284	FUXKVRJWNJYOEU-UHFFFAOYSA-N	513.019	3.981	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408616767	BVHPMZVWFXPIMB-UHFFFAOYSA-N	586.619	3.510	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl	408701406	XKYRQIUZIZOEQG-UHFFFAOYSA-N	527.049	3.634	0	40	KHAB	
COC(=O)c1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	408925407	KJJJKBVUHXTMEO-KDSDTBODSA-N	523.614	3.969	0	40	KHAB	
CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2	408945817	OBDALYVVSARRJQ-BJYRUZDYSA-N	587.492	3.977	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@@H]1c1cccs1	409169280	PEODYUWOGGPQON-TXSZGURLSA-N	599.734	3.998	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1	409228828	FSNNCKDLUIRDMS-WOJGMQOQSA-N	549.365	3.928	0	40	KHAB	
CCCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OCC)c(OC)c2)C1=O	409242261	QFTFMCSEUGNQSG-NTEUORMPSA-N	505.330	3.688	0	40	KHAB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(Br)cc2)ccc1OC(C)=O	409369876	GUOYDMWJZIBCTO-CLJLJLNGSA-N	688.436	3.791	0	40	KHAB	
O=C1c2ccccc2C(=O)N1CC(=O)N(CCc1c[nH]c2ccccc12)C1(C(=O)NCCCn2ccnc2)CCCC1	575443725	KQGBKECBUWARQR-UHFFFAOYSA-N	566.662	3.551	0	40	KHAB	
O=C1c2ccccc2C(=O)N1CC(=O)N(CCc1c[nH]c2ccccc12)C1(C(=O)NCCCn2ccnc2)CCSCC1	575443921	XFUDHZUYJDFLKG-UHFFFAOYSA-N	598.729	3.504	0	40	KHAB	
CC(C)n1cnc(S(=O)(=O)N2CCC(N3CCN(c4ncc(C(F)(F)F)cc4Cl)[C@H](C)C3)CC2)c1	618256243	GODMQBDPHSKHSD-MRXNPFEDSA-N	535.036	3.895	0	40	KHAB	
COc1cc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cc(Cl)ccc3C)c(=O)[nH]c2cc1OC	919004	VZTXHTSZKMTXGT-IBGZPJMESA-N	507.008	3.877	0	40	KHAB	
CC[C@H](c1nnnn1C1CCCC1)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1325176	SFYAAGGGXHODSP-HSZRJFAPSA-N	501.591	3.949	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)OCC(=O)N(C)Cc2ccccc2)cc1	3233051	WYHLMVKIYVYPGA-MHZLTWQESA-N	549.649	3.525	0	40	KHAB	
C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)NC3(C)C)cc1	4177827	GQGOMFXGTIXOJY-HNNXBMFYSA-N	518.705	3.822	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1	6074868	BPFCKHDTSVXKPV-SFHVURJKSA-N	503.987	3.920	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OCC)cc2)cc1	6601534	PURNJRMIDOPION-JOCHJYFZSA-N	539.658	3.924	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3ccc(Cl)cc3)n2)o1	12477226	BEXNNQWATQTFKJ-KNQAVFIVSA-N	515.014	3.559	0	40	KHAB	
COc1cc(CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)ccc1OCC(N)=O	16196142	UVXJEVMYOXJCKE-UHFFFAOYSA-N	511.438	3.845	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	19826099	UOFLVRSBTQLCPM-HHHXNRCGSA-N	509.589	3.922	0	40	KHAB	
NC(=O)C1CCN([C@@H](c2cccc(Br)c2)c2sc3nc(-c4ccco4)nn3c2O)CC1	22852030	LMQKXVOHGCKHGP-INIZCTEOSA-N	502.394	3.806	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)CSc2ccc(Br)cc2C)NC(=O)N[C@H]1c1ccco1	24044924	UODLLSYEEQSLSL-IBGZPJMESA-N	509.378	3.857	0	40	KHAB	
O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1	100250431	GJMOEGQPMVDTAN-UHFFFAOYSA-N	542.499	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	100654850	ZARVDHDZNSYSNY-GTENMVSRSA-N	550.862	3.873	0	40	KHAB	
O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(Oc2ccccc2)cc1	101264750	NLJBHKOTBCVIRL-HHHXNRCGSA-N	562.070	3.610	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	222762731	KOHBOJRLNDIQBT-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223187807	ZEKVLEYWUQVHKL-FQEVSTJZSA-N	566.120	3.991	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	223521672	VZECKDBSLSUVEO-NRFANRHFSA-N	509.628	3.798	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224137995	WNRLFYYFFMVYSR-MUUNZHRXSA-N	550.725	3.774	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2Cl)cc1	224285346	RFVBQTYGAKEFFV-UHFFFAOYSA-N	592.139	3.823	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224343859	QTRGSJMMNXHASB-MHZLTWQESA-N	585.698	3.775	0	40	KHAB	
O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1cccc(CN2CCOCC2)c1	224708918	XJIAQLIBOMLLBK-UHFFFAOYSA-N	514.047	3.684	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224715722	DAIPNWDCFMNCSS-INIZCTEOSA-N	544.899	3.810	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225098781	YEBQSGALRWQNSJ-XMMPIXPASA-N	503.665	3.575	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1	225189487	QRZXRDZIWKZAAZ-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225197760	MZAAGUVWHGEMTQ-DEOSSOPVSA-N	503.640	3.848	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	225457544	NICUJNRHOHLHQE-CYBMUJFWSA-N	551.290	3.685	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)s1	225724129	RUMXFCLPZNBZRB-LJQANCHMSA-N	562.695	3.696	0	40	KHAB	
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccc[n+]2[O-])n1	226823398	HCWSDIZITKHQPG-UHFFFAOYSA-N	509.614	3.829	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260802769	PTQDZEMSLHKLOE-HXUWFJFHSA-N	503.640	3.766	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	260892240	DABMMICMGPVHJK-OFNKIYASSA-N	531.675	3.602	0	40	KHAB	
O=C(COc1ccc(N2C[C@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1)Nc1ccc(Cl)c(Cl)c1	408573026	BCXAHCPLFUKZFD-BEFAXECRSA-N	506.386	3.659	0	40	KHAB	
COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2C)cc2cc(Br)ccc21	408576346	GNYWJTDTNIFRDU-UHFFFAOYSA-N	521.799	3.841	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1Cl	408592208	KQLYPKRIBGMXBN-UHFFFAOYSA-N	510.031	3.627	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3ccccc3Cl)n(NC(=O)C(=O)Nc3ccc4c(c3)OCO4)c12	408610418	UEPKDYIIISNTDK-UHFFFAOYSA-N	506.902	3.993	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl	408700389	FIWSGUODKLDEPX-UHFFFAOYSA-N	526.080	3.942	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1	409019091	PAIMLUDOCOHWAR-QLYMPJBHSA-N	558.660	3.578	0	40	KHAB	
CCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OC(C)C)=C(C)N=3)cc1	409022963	ADQWIRDREWPWER-XSZPGNIMSA-N	506.624	3.984	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OC)c(OC)c4)c(=O)n32)cc1	409090984	OEFHDDXDXKAWDJ-ABBNRAPFSA-N	541.629	3.900	0	40	KHAB	
CCn1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](Cc3ccccc3)NC(=O)C2)c(C)n1	643559108	MGSBMZZXHFGECM-QHCPKHFHSA-N	552.075	3.637	0	40	KHAB	
O=C1NC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1ccncc1Cl)CC2	1548891153	YDYCTRYWXWABPI-GJZUVCINSA-N	633.117	3.738	0	40	KHAB	
CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1	1774020783	HJJYGXDBXQAVQG-QGZVFWFLSA-N	526.455	3.608	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)OCCN(C2=NS(=O)(=O)c3ccccc32)c2ccc(C)cc2)cc1	681978	SIIQXWDNYXADDY-UHFFFAOYSA-N	555.678	3.838	0	40	KHAB	
COc1cc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2cc1OC	924895	BPHHDTKNKBWTJT-UHFFFAOYSA-N	528.608	3.769	0	40	KHAB	
CC1=C(C(=O)OCc2ccccc2)[C@]2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC(C)C)=C(N)O1	1299135	PNWQYMHBMORMIR-VWLOTQADSA-N	527.371	3.809	0	40	KHAB	
O=S(=O)(Nc1cccc(C2=NCCN2)c1)c1ccc(Oc2ccc(S(=O)(=O)Nc3cccc(C4=NCCN4)c3)cc2)cc1	4522218	NLLFTHHYNBQKDN-UHFFFAOYSA-N	616.725	3.780	0	40	KHAB	
O=c1nc([C@H]2CCCN(S(=O)(=O)c3cccc4ccccc34)C2)[nH]c2c1nnn2Cc1ccccc1Cl	6161923	QKLAJNRZHNQUNF-IBGZPJMESA-N	535.029	3.938	0	40	KHAB	
Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCCCC4)cc2)C[S@@](=O)C3)c1C	6184162	TYCMJBIGACRHFD-UMSFTDKQSA-N	512.657	3.678	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1	7059661	DLAZURAMYQYUIV-OAQYLSRUSA-N	527.672	3.727	0	40	KHAB	
COc1ccc(NC(=O)C(C)(C)N(Cc2ccccc2F)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1	8713443	BWXLCKJUOJTEDG-UHFFFAOYSA-N	503.530	3.810	0	40	KHAB	
Cc1cccc(NC(=O)Cn2c(=O)n(CCCCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3sccc32)c1	8830863	UKJZUKLGAZTBRA-UHFFFAOYSA-N	562.648	3.777	0	40	KHAB	
Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)cc1	12473721	VBJPXDNIFLRHCX-WHGDAVGDSA-N	501.624	3.692	0	40	KHAB	
O=C(Nc1cccc(Cl)c1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	20109255	RXBKMZQTIQKYGU-UHFFFAOYSA-N	512.994	3.709	0	40	KHAB	
O=C([C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)N1CCN(c2ccc(F)cc2)CC1	26113683	FHLZUJZQVGSUTF-XMMPIXPASA-N	515.994	3.784	0	40	KHAB	
COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@H](C)CCc2ccccc2)cc1OC	35048221	HCTIJBNEXWFTSN-NLFFAJNJSA-N	508.640	3.957	0	40	KHAB	
Cc1ccc(Cn2c(=O)c3ccc(C(=O)NCC(C)C)cc3n3c(=O)n(Cc4cccc(C)c4)nc23)cc1	45943706	ATNAZEROLZRABS-UHFFFAOYSA-N	509.610	3.910	0	40	KHAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	59838477	KVWQGYXNPMXTLZ-UHFFFAOYSA-N	574.552	3.885	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1	59852853	ODMLSAXBIYSKOO-UHFFFAOYSA-N	561.657	3.837	0	40	KHAB	
COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1S(=O)(=O)N1CCCCC1	60060584	WFTLWDSNTKGALG-UHFFFAOYSA-N	614.584	3.813	0	40	KHAB	
COc1cc(-c2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)n2C)cc(OC)c1OC	97959319	BFYURNLKKFZMRE-LBPRGKRZSA-N	531.660	3.524	0	40	KHAB	
CCOC(=O)C1=C(CSc2nnc(COc3ccccc3F)n2[C@@H](C)COC)NC(=O)N[C@@H]1c1ccco1	102220408	YBCGCURYJDYECY-OYHNWAKOSA-N	545.593	3.760	0	40	KHAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	103661873	HLBDEIQKPVIENA-MZCDCCSRSA-N	602.976	3.575	0	40	KHAB	
CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=N[C@H]1c1cc(OC)c(OC)c(OC)c1	103828946	PCOCANYZEZRHMJ-QHCPKHFHSA-N	529.615	3.930	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cccc54)[C@H]3C2=O)c1	104172201	ZBBALFQLJJDNOW-RZDWVWPCSA-N	506.562	3.653	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105496770	NVOBLBRQHGEEDF-ZGOFBEGVSA-N	588.638	3.862	0	40	KHAB	
C/C(=C\CC[C@H](C)[C@H]1C[C@@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5OC[C@@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@]35C[C@@H](O)[C@]12C)C(=O)O	118916808	LIFSGPPJRHEFEY-NWBFJDPNSA-N	620.824	3.639	0	40	KHAB	biogenic,in-vitro
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222474362	NVOKUWKCYACBBV-JOCHJYFZSA-N	538.508	3.856	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222499227	POVDRPQRVOMMFP-QHCPKHFHSA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222586728	AWZVNDQJNZEIGA-AREMUKBSSA-N	543.636	3.897	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222773426	CZODICGOVYYTIY-SANMLTNESA-N	583.682	3.733	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223195408	LPDHQDVDJAFDLH-HHHXNRCGSA-N	551.709	3.936	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223419531	HGOINAKMTKDPAI-QHCPKHFHSA-N	505.656	3.931	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	223470535	IEAXHNDEZQRORR-MHZLTWQESA-N	537.682	3.795	0	40	KHAB	
Cc1cc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)ccc1Br	223738429	MNSTYVTXTKZIPK-IBGZPJMESA-N	550.519	4.000	0	40	KHAB	
COc1cccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1	224211086	DTIGDCIOAXTRQM-MRXNPFEDSA-N	501.432	3.739	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	224293453	RCFKEZARXNYLQV-HXUWFJFHSA-N	513.635	3.934	0	40	KHAB	
Cc1c(Cl)cccc1N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O	224412761	SAFVMAHPBIJQIQ-UHFFFAOYSA-N	572.149	3.564	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224424675	JHATVQNWNYCNMB-NRFANRHFSA-N	572.511	3.864	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224458471	UQIGLUZIWHAPLK-HXUWFJFHSA-N	518.438	3.842	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	224637819	ZAHQAFKXGACBIZ-JOCHJYFZSA-N	523.655	3.834	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224650974	ADTYUSCLVDBUIK-QFIPXVFZSA-N	613.733	3.860	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2Cl)cc1	226068173	WXRJWYZTSGBLCT-UHFFFAOYSA-N	590.167	3.983	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC	260772454	HCXGFMHHGGBHEP-LJQANCHMSA-N	566.120	3.989	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	260868313	DEQLCQCUMHEILC-SFTDATJTSA-N	503.665	3.573	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	261046904	LHPPXQQKBYQRQO-SJORKVTESA-N	528.046	3.586	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)Cc3ccc(OC)cc3)n2CC)cc1	408595356	IFMUDIBCDYNVTO-QGZVFWFLSA-N	525.631	3.634	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1	408595656	SMFQZIOIEKTKOT-UHFFFAOYSA-N	527.618	3.695	0	40	KHAB	
COc1cc(CNc2ccc(Br)cc2C)cc(I)c1OCC(N)=O	408606202	HOXANOWQMRSFPX-UHFFFAOYSA-N	505.150	3.847	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc(C(=O)OC)c1	408613401	WXRRPNCKIXEOBL-UHFFFAOYSA-N	607.037	3.773	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccs2)n2c(s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c2=O)=N1	408837788	NPYGYPFHOLYOBP-BHSBJAHRSA-N	668.531	3.717	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)OCC)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408879680	CLZCHUYMZKREBD-FBHQFGEZSA-N	526.014	3.650	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cccc(OC)c4OC(C)C)c(=O)n32)cc1OCC	408939313	IKADGYFCXDPYPV-JIOFHBDDSA-N	552.649	3.611	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408943932	ZSCLJMXWJXDRLY-ZFWDJNJRSA-N	675.554	3.529	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4ccccn4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408991388	NRUPSKYQQZNHGX-IJKLPWTBSA-N	563.657	3.955	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC(F)(F)F)cc3)c2=O)=N1	409041372	VIYIJWMWGVOAQL-FNGUVFISSA-N	502.514	3.739	0	40	KHAB	
CCOc1cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc(Br)c1O	409075716	ZLFXUEOASGVJKK-YVLHZVERSA-N	521.389	3.710	0	40	KHAB	
CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCCc3ccc4c(c3)OCO4)c2C1	1615139788	SGDMXRUJBMNVAH-UHFFFAOYSA-N	509.647	3.915	0	40	KHAB	
C[C@H](CCC(=O)N1CCN(C(=O)c2ccco2)CC1)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	1889186684	PEBMRBXAIDDTBW-RDEIJMSTSA-N	570.771	3.942	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	680847	CWKUJJBOSWSUKH-RWTNITNYSA-N	543.041	3.868	0	40	KHAB	
CCOc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1	880036	VQAGFNVBCGMVBN-UHFFFAOYSA-N	510.660	3.857	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)Cc1nnnn1CCc1ccccc1)OCCO3	1373994	VAHFZMCTGGNIKS-UHFFFAOYSA-N	514.611	3.792	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1	6281319	OGVTYEMXJAJWCR-XMMPIXPASA-N	503.538	3.609	0	40	KHAB	
COCCCN1CCS(=O)(=O)c2c(F)c(F)c(C(=O)Nc3ccc(Br)cc3)c(F)c21	12324906	FAEKANIXPNMMPM-UHFFFAOYSA-N	507.328	3.749	0	40	KHAB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(O)cc2)c1	12473828	ULKJDJKQWDRTPX-QFIPXVFZSA-N	509.632	3.697	0	40	KHAB	
Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	12481051	SILYZBCPJRMOHB-KCWPFWIISA-N	501.562	3.949	0	40	KHAB	
NS(=O)(=O)c1ccc(CCn2c(SCC(=O)c3cc(F)ccc3F)nc3ccccc3c2=O)cc1	13138006	PPCWHTIOWPHAOS-UHFFFAOYSA-N	515.563	3.540	0	40	KHAB	
CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)CC1	14277203	HXIHGJGDMIKFQO-YCRREMRBSA-N	513.472	3.601	0	40	KHAB	
CCOC(=O)c1sc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)sc2c1C	17297277	RCXFZSYBDDNLDR-BETUJISGSA-N	523.658	3.893	0	40	KHAB	
COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)cc1OC	20022815	DJUABCLBFRMNPO-UHFFFAOYSA-N	517.003	3.804	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)NC(=O)N[C@@H]1c1ccco1	24013598	IWVNZMARGMKBAR-HSZRJFAPSA-N	520.498	3.828	0	40	KHAB	
CCn1cc(C(=O)NCc2ccccc2Cl)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338546	SACMJLNRBPEMGF-UHFFFAOYSA-N	516.067	3.614	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1	70700493	KFGYFUABRHPIOH-HNFJUSDZSA-N	526.980	3.998	0	40	KHAB	biogenic
C[C@H](O)[C@@H](NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C1=O)C(=O)O	70705326	ZWCZZKQDONHMCA-DWSPACKXSA-N	573.005	3.868	0	40	KHAB	biogenic
CCn1c(=S)[nH]c(O)c(C(c2ccc(OC)c(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c2)c2c(O)[nH]c(=S)n(CC)c2=O)c1=O	79204233	BOCRQMQZPPQTKS-PKOBYXMFSA-N	664.810	3.546	0	40	KHAB	biogenic
CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1	97981490	CTVWYUAOACNHIH-UHFFFAOYSA-N	549.696	3.607	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc(-c2ccccc2)c1C	97981501	WJICUXHIAGDHKQ-UHFFFAOYSA-N	545.658	3.984	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)cc1OC	100277821	CXSGBZPUWUSNPL-CLOONOSVSA-N	582.708	3.546	0	40	KHAB	
CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1CCN(Cc2ccc3c(c2)OCO3)CC1	102188363	NUQKNRMFKHOTTJ-UHFFFAOYSA-N	557.445	3.982	0	40	KHAB	
Cc1ccc(C2=NN(C(=O)COC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)[C@H](c3ccco3)C2)cc1	103093507	RHLILZPRXYYMSB-QFIPXVFZSA-N	541.651	3.971	0	40	KHAB	
CSCC[C@@H]1N[C@]2(C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12	103129969	OQKYSKQSCSKLKF-ZWBDOSIPSA-N	568.699	3.702	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	103521849	MMNUQQYQOPVVFV-AIUIFLDSSA-N	554.990	3.776	0	40	KHAB	
CC(C)[C@]1(O)N2CC[C@H](C[C@H](O)CC(=O)O)O[C@]2(c2ccc(F)cc2)[C@]2(c3ccccc3)O[C@@]12C(=O)Nc1ccccc1	103532049	MVZMCOIMLLJPJD-WPYBWAOVSA-N	590.648	3.957	0	40	KHAB	in-vitro
O=C1S/C(=C\c2ccc(Oc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)C(=O)N1Cc1ccccc1	106680710	DUCZKDPNZPRSQX-NKFKGCMQSA-N	560.636	3.574	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222750610	WYQDUVHGLVRCCQ-ZDUSSCGKSA-N	536.865	3.585	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222925901	QPHFYXWPXCEAGL-QHCPKHFHSA-N	552.535	3.898	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1S(=O)(=O)N1CCCCC1	223178496	DLJHZAFEVRANMW-UHFFFAOYSA-N	541.717	3.987	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223343475	XHDNIVHOIMEJMF-LJQANCHMSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223563250	CSNWCLMALHYQCC-SANMLTNESA-N	602.551	4.000	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cccc(C)c3C)Oc3cc(C)ccc32)cc1	223947869	MCPBBSWYIDRMDQ-SANMLTNESA-N	510.612	3.772	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224138333	BXPGYKDPXIQUIW-MHZLTWQESA-N	579.719	3.699	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224504292	JOPJLDWJOKFJDB-OAQYLSRUSA-N	547.480	3.689	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	224538976	HESVQIFYLBKFHV-SANMLTNESA-N	541.645	3.973	0	40	KHAB	
O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCc1ccc(CN2CCOCC2)cc1	224543092	MVZIEJNRBYDRAO-UHFFFAOYSA-N	558.498	3.793	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	224548733	DDUCYQWLTKVDMY-HSZRJFAPSA-N	524.083	3.838	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224993399	PYNJYRLUAMLIJR-LJQANCHMSA-N	521.630	3.640	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2cccc(Cl)c2)cc1	225248277	MTXHTKCKWKTUNT-HXUWFJFHSA-N	502.976	3.500	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225278783	HAQKPFGGTHXUHF-HSZRJFAPSA-N	527.609	3.984	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	225426431	KMVRWXPYZWLEGG-GOSISDBHSA-N	518.010	3.838	0	40	KHAB	
C[C@@H]1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@H](CCC(=O)O)C(=O)O)C3=O	253476376	DGBKIUJNLUYFCB-XYJQKXAQSA-N	513.587	3.781	0	40	KHAB	biogenic,in-vitro
Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)c1	260720003	GDFAYCNFFICNHJ-HSZRJFAPSA-N	565.692	3.903	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260738282	AALJKUFGNQTGED-HXUWFJFHSA-N	517.692	3.917	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	260855963	HKLDKZDHDZZKAP-AREMUKBSSA-N	541.645	3.973	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	260985086	OWRYBANWAREXTB-UWJYYQICSA-N	512.047	3.967	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261094517	URNHWPNISVAQKR-GOSISDBHSA-N	524.083	3.755	0	40	KHAB	
COCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)c(C)c2)cc2cc(Br)ccc21	408580806	RLKHXTBRQGPEMB-UHFFFAOYSA-N	552.223	3.560	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)cc1	408582086	BKITVPXMFIWKSB-LJQANCHMSA-N	504.605	3.700	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1OC	408629480	BUMABBKIPQOBQB-UHFFFAOYSA-N	515.975	3.538	0	40	KHAB	
COc1c(I)cc(I)cc1/C=C(\Sc1nnc(C)o1)C(=O)O	408632047	HMJRMGQZLYSOKF-WMZJFQQLSA-N	544.108	3.814	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1cccc(Cl)c1Cl	408664274	ZEQUEHFGWBWHOT-NSHDSACASA-N	519.168	3.975	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1	409023743	OFMYRBIRXVASFB-HTZDHMJLSA-N	588.686	3.586	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032622	CPYOOOSGUWBLJR-CCLVUABDSA-N	660.701	3.795	0	40	KHAB	
CCN1CCN(C(=S)c2cc(I)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)CC1	409255005	KDDMWEPLWJAPJJ-UHFFFAOYSA-N	553.466	3.939	0	40	KHAB	
O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	409266404	YMQLWZCOQJCHAW-UHFFFAOYSA-N	534.059	3.959	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1	409266499	XGWURCIEBPBRCV-UHFFFAOYSA-N	560.470	3.968	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@H]1c1ccc(F)cc1	409276515	SCKLNHPFMGPTSK-JJEHFPDLSA-N	536.610	3.780	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OCC(=O)N1CCCC1	409348798	PLFGZXHEYNNJCP-HMAPJEAMSA-N	527.574	3.901	0	40	KHAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409391002	XBKWRDYBNPJDEA-CZNAVJSXSA-N	575.687	3.723	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)N(C)CCOc2ccccc2)NC(=O)c2ccccc2OC[C@@H](CC(C)C)N(C)C1=O	1615086856	KTRDHWBYHUEHQN-KGPYPHOUSA-N	594.753	3.509	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccccc3C(=O)OC)cc2c1	885215	BTZYYTOANBWKTC-UHFFFAOYSA-N	538.670	3.635	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1	886118	RRJSNAJILDFLJD-DEOSSOPVSA-N	520.615	3.832	0	40	KHAB	
COc1cc2c(cc1OC)CN(C(=O)[C@@H]1Cc3ccccc3CN1S(=O)(=O)c1ccc(F)cc1)CC2	949164	FHYVEDHMLAGFGI-DEOSSOPVSA-N	510.587	3.543	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O	1375459	HXIUQZPFIOXQPG-DEOSSOPVSA-N	518.618	3.857	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)cc2)n1	2709508	WSJFQPMBHBFOEO-UHFFFAOYSA-N	543.671	3.791	0	40	KHAB	
COc1ccc(CCN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccco2)cc1OC	6074624	DFGUFEXNYABYRM-MUUNZHRXSA-N	606.680	3.695	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)cc1	6279834	FXCGIQUKKAHSLX-MHZLTWQESA-N	509.614	3.872	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccccc3)n2-c2ccccc2OC)cc1	11026218	UMGYQBKBHNSMRZ-UHFFFAOYSA-N	533.610	3.711	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)cc2)cc1	12480056	DQUMGEYUPVHEPG-CUBQBAPOSA-N	529.597	3.518	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4OC)CC3)cc2c1	19940348	FFPQIFMNUFZVAJ-HHHXNRCGSA-N	529.645	3.949	0	40	KHAB	
C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3[C@@H](O)[C@@]21C	20410955	CWWJSEGCCZBEOE-GFIPARPBSA-N	516.682	3.783	0	40	KHAB	biogenic
CCN(CC)C(=O)[C@H]1CCCN(C(=O)Nc2cccc(NC(=O)N3CCC[C@H](C(=O)N(CC)CC)C3)c2)C1	20608554	GTXUYBSESUVRSZ-VXKWHMMOSA-N	528.698	3.911	0	40	KHAB	
C[C@@H]1CCCCN1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	24750881	XCNNQVWTNPTOAH-CQSZACIVSA-N	510.962	3.704	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)S(C)(=O)=O)c(OC)c1	59857840	FVMVXTYBMLICKW-UHFFFAOYSA-N	547.655	3.526	0	40	KHAB	
CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(C(C)=O)C3)cc1	97963506	PGIXLUQRXWACAP-UHFFFAOYSA-N	535.688	3.892	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1	100289640	VOUGNIAWDMCQGK-NDEPHWFRSA-N	580.133	3.653	0	40	KHAB	
Cc1c(C)c(S(=O)(=O)N(CCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)C(=N)N)c(C)c2c1OC(C)(C)CC2	101652936	GYXGPBYNELKHPZ-QFIPXVFZSA-N	574.700	3.759	0	40	KHAB	
COc1cc(-c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(OC)c2)ccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O	102708781	CJSSMRCFEKDGAA-KRMDYDJOSA-N	536.584	3.994	0	40	KHAB	
O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCCCN1CCN(c2ccccc2F)CC1	102756184	BOQNBJQCEJDFMJ-UHFFFAOYSA-N	596.773	3.924	0	40	KHAB	
CCN(C(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1	103137226	VATCQYSJOPYQQI-KRWDZBQOSA-N	529.665	3.835	0	40	KHAB	
CN1N=C(c2ccc(OCCOCCOc3ccc(-c4nnn(CC(=O)Nc5ccc(N(C)C)cc5)n4)cc3)cc2)N(CC(=O)c2ccc(N(C)C)cc2)N1	150385519	IIFOWBKWKXFIIX-UHFFFAOYSA-N	747.861	3.797	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	163645393	WRAMQEHUBUGNJE-WQLLJXGDSA-N	732.334	3.730	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	215926164	JFKQKECUNCIJGU-GOSISDBHSA-N	590.551	3.967	0	40	KHAB	
COc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1	223019298	LGAJDHCFCGSPEX-HHHXNRCGSA-N	577.703	3.642	0	40	KHAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCc1ccccc1Cl)c1ccccc1)S(C)(=O)=O	223468622	VOAYGKWWWUCCPR-RUZDIDTESA-N	532.037	3.757	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2OC)c2ccc(Cl)cc2)cc1OC	223906632	KYSMNEJTUBAPMZ-UHFFFAOYSA-N	535.018	3.756	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223951320	QHGUXWJYTBNZQJ-INIZCTEOSA-N	589.350	3.921	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	224890272	VNHYHBAQXWVFMC-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225235083	VJXBGVBLIFWACJ-HSZRJFAPSA-N	524.083	3.838	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccccc4)c4ccccc4O3)s2)cc1	225475991	DBYOVLPVGUUNIM-OAQYLSRUSA-N	508.581	3.809	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225486940	LUCSVAUDKHIKOL-PXDATVDWSA-N	517.692	3.964	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	225492974	SMWHCNYWPSHYPX-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	225576277	MUBBIURAZDBDAG-OAQYLSRUSA-N	511.619	3.963	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225673426	PSJNWWGNJXVKJJ-QGZVFWFLSA-N	514.475	3.803	0	40	KHAB	
COc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@](c5ccccc5)([C@@H]3C2=O)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]42)cc1	245231838	KAOMPRBGVYBHHH-BTDCIQSXSA-N	534.568	3.753	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	261062466	NZIMNWOHYKYQDZ-GOSISDBHSA-N	568.534	3.946	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)Cc2ccc(Cl)c(Cl)c2)c(C)c1	408619403	HQJBMCMUYWIUBI-UHFFFAOYSA-N	528.502	3.558	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)cc2)cc1	408678981	GZYPHNFJIOKMMM-UHFFFAOYSA-N	543.667	3.677	0	40	KHAB	
Cc1c(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C	408705906	QBLGXLMTVWEBJV-UHFFFAOYSA-N	511.431	3.976	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408838180	SGTLTAYJRAWNQX-WLJFKGHSSA-N	500.979	3.990	0	40	KHAB	
CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409040957	ITVFGOZIKQPKEA-PZHBDVNGSA-N	557.466	3.968	0	40	KHAB	
COc1ccc(OC)c(NC(=O)[C@H](OC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)c1	409377549	IGQKECLRSHOXQQ-RPWUZVMVSA-N	521.522	3.795	0	40	KHAB	
Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CN(C(=O)CCN(C)c3ccc(F)cc3)CCO2)ccc1Cl	585284791	IUYFKEBYLZVNEY-NDEPHWFRSA-N	548.055	3.539	0	40	KHAB	
CN(C)c1nccc([C@@H]2CCCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)n1	643558555	QCQDZJZSZKDBEH-SANMLTNESA-N	548.732	3.600	0	40	KHAB	
COc1cc([C@@H]2c3cc4c(cc3O[C@H](NNS(=O)(=O)c3ccc(C)cc3)[C@@H]2C)OCO4)cc(OC)c1OC	5956786	IHRHBTUTNJIKMJ-BHLWPZGCSA-N	542.610	3.719	0	40	KHAB	
COc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)Nc2ccc(C(C)=O)cc2)cc1	6074158	RZNMQOYAILNTCG-UHFFFAOYSA-N	516.583	3.921	0	40	KHAB	
Cc1cccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4nc5ccccc5s4)CC3)c(=O)[nH]c12	6444079	XTDHYFVTQFAXTR-CJFMBICVSA-N	542.669	3.523	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1ccc(OC)c(OC)c1	6631751	GMYVKXBQYNAMHV-QFIPXVFZSA-N	506.607	3.536	0	40	KHAB	
Cc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)sc2c1	12140788	HFDMJMMLJIPFOF-HXUWFJFHSA-N	516.689	3.613	0	40	KHAB	
COc1ccc(C2=NN(C(=O)COC(=O)CCS(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccco3)C2)cc1	12533106	LFJAWJWYAARWKY-HSZRJFAPSA-N	510.568	3.682	0	40	KHAB	
COCCCn1c(-c2cc(OC)c(OC)c(OC)c2)cs/c1=N\c1cccc(S(=O)(=O)N(C)C)c1	12614225	BKBQEDJJLGNXRZ-IZHYLOQSSA-N	521.661	3.762	0	40	KHAB	
C[C@H](c1nnc(SCC(=O)Nc2ccc(Br)cc2)n1C)N1C(=O)COc2ccccc21	15019034	PFAQKMVSKXNAEQ-CYBMUJFWSA-N	502.394	3.795	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1	19934680	PWGRRNDHLYQIAW-UHFFFAOYSA-N	521.020	3.573	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)cc2c1	19940353	DCPXFCTWEXOLCX-MHZLTWQESA-N	513.646	3.936	0	40	KHAB	
Cc1ccc(/C=c2/s/c(=C\C(=O)c3ccc(C(C)(C)C)cc3)n(CC(=O)NCc3ccco3)c2=O)cc1	33499668	KSHVHEMWNGDXAM-HYPJJGMESA-N	514.647	3.917	0	40	KHAB	
O=C(NC[C@@H](c1cccs1)N1CCOCC1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1	38140317	USMYBVKXTLANNK-IBGZPJMESA-N	532.515	3.645	0	40	KHAB	
COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(S[C@@H](C)C(=O)Nc3ccc4c(c3)CCC4)nc2c1	62564105	DFZXPZJMBXXOMW-HRAATJIYSA-N	507.612	3.970	0	40	KHAB	
COc1ccc2c(c1)[C@H]1CN(C(=O)CN3CCc4ccccc4[C@@H]3CN3C(=O)c4ccccc4C3=O)CC[C@@H]1N2	70672909	RQHUJPUEXQLHJP-FGUUHEIUSA-N	536.632	3.701	0	40	KHAB	
O=C(NCCCN1CCN(CCCNC(=O)c2ccccc2Br)CC1)c1ccccc1Br	97959304	BIULPFIPDQKCFK-UHFFFAOYSA-N	566.338	3.769	0	40	KHAB	
Cc1ccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC2CCCCC2)c(C)c1	100294641	HPXOVZUIMSIBNA-UNFLUOAUSA-N	541.670	3.590	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccccc1)c1ccc(OC)cc1OC	100363107	YVZVRGSLIGINOT-LJAQVGFWSA-N	545.640	3.761	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)c1ccc(Br)cc1	101064802	FITCIPJZJXFNSV-ZLDRXPSISA-N	534.406	3.839	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2cc(OC)cc(OC)c2)c1	104084914	CFZFXVUYRRSMGZ-UHFFFAOYSA-N	562.648	3.580	0	40	KHAB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5cccc(F)c5)c4n3)CC2)cc1	150369011	ZYYJLIBBRCXWPX-UHFFFAOYSA-N	643.767	3.636	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222474055	HRPQFOODJZPTBA-XMMPIXPASA-N	550.027	3.770	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	222882362	VFPRAWSPLOSORB-QHCPKHFHSA-N	507.656	3.705	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NCCC2=CCCCC2)cc1	222936506	UQBGPQJBDWECKU-QHCPKHFHSA-N	541.714	3.881	0	40	KHAB	
O=C(NCc1cccnc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223295572	FTRRPXYTOXDEGZ-YTTGMZPUSA-N	614.724	3.568	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223321577	BDWWKAIQGJUOOT-LJQANCHMSA-N	520.866	3.821	0	40	KHAB	
CSc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCCCCC1	223864928	PNLQURFOVNGEPD-KRWDZBQOSA-N	510.703	3.868	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	224069219	SCSBKILXXDRLLO-JOCHJYFZSA-N	525.646	3.925	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224270289	TYFFPVHYASZHHH-XMMPIXPASA-N	543.686	3.746	0	40	KHAB	
CCOc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(SC)cc1	224298347	FNLXNHBEMTYZPJ-UHFFFAOYSA-N	633.814	3.982	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224586316	FIZGIESYGQCBQA-HHHXNRCGSA-N	537.682	3.628	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCCC1	224692738	ZUULIAGQWTWMCR-IBGZPJMESA-N	521.630	3.905	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C	224718282	QCZUAWDZTISPOI-IBGZPJMESA-N	538.508	3.774	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224770969	CKXZUDRWSNHVFN-DEOSSOPVSA-N	563.692	3.723	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC(C)C)c2ccccc2)cc1	225656900	PLRJOBNECDBATC-QFIPXVFZSA-N	553.681	3.841	0	40	KHAB	
CN(c1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c1)S(C)(=O)=O	225786622	YVJKRNDPPBRKLX-UHFFFAOYSA-N	538.072	3.961	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260816517	UZUWLQUDFNJHPM-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260984244	LQIMWTQGDFSMKO-LJQANCHMSA-N	536.094	3.899	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	261018030	VUUIOTJSDXNJIO-LVXARBLLSA-N	547.718	3.972	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	261030599	XDMMUYYRRLQWPF-OFNKIYASSA-N	533.691	3.500	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	261074294	QCWSFVWSNRDWEI-LJQANCHMSA-N	521.655	3.713	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1	408653560	ILYLPFPMKCVSKD-KRWDZBQOSA-N	530.419	3.730	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1Br	408660067	UNGSUAAWDMAYJS-CYBMUJFWSA-N	543.201	3.740	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409041550	ANYYICYIJXGSJB-WNOSOOIWSA-N	615.502	3.511	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)Nc2ccc(C)c(C)c2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409384126	BFWYAKOKHFNZJN-WUFINQPMSA-N	637.594	3.646	0	40	KHAB	
COC(=O)c1ccc(Cn2cc(/C=C3\NC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)c3ccccc32)o1	409391112	HGEPXMKRZDWYPP-XKZIYDEJSA-N	512.522	3.909	0	40	KHAB	
CC(C)c1noc(CCC(=O)N2CCN(C(C)C)CCCN(S(C)(=O)=O)c3cc(Cl)ccc3C2)n1	643556540	MRWNYXXVLBIYOD-UHFFFAOYSA-N	526.103	3.688	0	40	KHAB	
COc1ccc(C)cc1NC(=O)CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3	2037879250	IUZRWIQSVPCIFC-YIKNKFAXSA-N	588.749	3.623	0	40	KHAB	
CCOC(=O)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4	2273261	UIFYAXNHEJIYTF-UHFFFAOYSA-N	500.602	3.610	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCCC(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)cc2)n1	3991832	PJKZGQKNJRLZDG-UHFFFAOYSA-N	652.759	3.849	0	40	KHAB	
CC(=O)CCC(=O)O[C@H]1C[C@@H](n2cnc3c2N=CN[C@@H]3NC(=O)c2ccccc2)O[C@@H]1O[P@@](=O)(O)Oc1ccc(Cl)cc1	5225322	BFXPUCOJJXHAIP-DWBNTRNDSA-N	631.966	3.950	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(Cc1ccco1)Cc1ccccc1Cl	6239204	LBYIIVHEDUNDRZ-VWLOTQADSA-N	548.987	3.928	0	40	KHAB	
COc1ccc(NC(=O)[C@H](c2csnn2)N(Cc2ccccc2)C(=O)CN2C(=O)c3ccccc3C2=O)c(OC)c1	8748570	HTDAAHAKFUNYBI-SANMLTNESA-N	571.615	3.560	0	40	KHAB	
NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)cc1	9554132	KOQHNYYSHPXGFF-UHFFFAOYSA-N	521.620	3.905	0	40	KHAB	
CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1ccc(C)cc1)c1c2ccc(Cl)c1Cl	9872305	VWQWJOLQRBPMCR-QFIPXVFZSA-N	507.399	3.883	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1Cl	19934721	UCFXHWSHAVQVRR-UHFFFAOYSA-N	503.802	3.992	0	40	KHAB	
Cc1cccc(N2CCN([C@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1C	19941554	LPIWGAYJDVEEAI-WNCULLNHSA-N	513.646	3.530	0	40	KHAB	
CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21	20150707	YMYVQTOIKWHCPT-KVOKEACQSA-N	510.587	3.655	0	40	KHAB	
O=c1[nH]c(CN2CCN(C(=S)Nc3ccc(OC(F)F)cc3)CC2)nc2sc3c(c12)CCCC3	25764303	APRBYQXNLJUOEK-UHFFFAOYSA-N	505.616	3.979	0	40	KHAB	
O=C([C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)N1CCN(c2ccccc2F)CC1	26113693	OVWDVLPSQZCGIB-XMMPIXPASA-N	515.994	3.784	0	40	KHAB	
Cc1cccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5cc(C)c(C)cc5C)CC4)nc3s2)c1	41077549	SILNZESDFOZSBC-UHFFFAOYSA-N	523.684	3.558	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1C	41077581	RPTILOWXSHKHFT-UHFFFAOYSA-N	523.684	3.558	0	40	KHAB	
Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)[C@@H](CCC(N)=O)NC(=O)c4ccc(F)cc4)cc3)sc2c1	44460038	IATMGJKVZSBICW-JOCHJYFZSA-N	548.596	3.957	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)N(C)C2CCCCC2)cc1	57594995	NUWONRKGNYGUCM-SANMLTNESA-N	518.618	3.943	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1	60028764	HSYIGRLNSRTHSE-UHFFFAOYSA-N	557.694	3.931	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2CCC[C@@H](NC(=O)c3c(-c4ccccc4)noc3C)CN(C)C(=O)C2)cc1	96113307	DBTIEWPNDAJMQA-DHIUTWEWSA-N	518.614	3.722	0	40	KHAB	biogenic,in-vitro
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2cccc(C)c2)cc1	100840374	DBPRSKYGYWQQIG-UHFFFAOYSA-N	599.764	3.724	0	40	KHAB	
COc1ccc(NC(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)cc1S(=O)(=O)N1CCOCC1	103027191	CLZSSMWZGAZLLT-UHFFFAOYSA-N	544.630	3.875	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105496772	NVOBLBRQHGEEDF-BIWBSIMWSA-N	588.638	3.862	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1	105498665	TUDUGQQBPNJLTE-JZVSFUAJSA-N	563.857	3.928	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1	140080830	JGZFVLXYCPYMFS-HSZRJFAPSA-N	566.057	3.624	0	40	KHAB	
CC[C@@H](c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)n1Cc1ccccc1)N(C)C	195529312	JNLWXNUPEATLCE-WATLYSKOSA-N	586.784	3.868	0	40	KHAB	
COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1	222961388	QEARYECJHYPMGR-IBGZPJMESA-N	520.582	3.717	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223847410	PPGLSORWJFUZQX-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	224032802	OIABYZOOCKEBOX-FQEVSTJZSA-N	557.644	3.592	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224698567	WZFWHIPOBWJHMC-FQEVSTJZSA-N	533.666	3.857	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224741195	SVPNTMGXRBCXLF-NRFANRHFSA-N	515.676	3.636	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	224874813	GLSNGVPCWROFIV-GOSISDBHSA-N	512.047	3.969	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224943907	RZUGSWUPFRDIHE-SANMLTNESA-N	543.636	3.896	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225115458	UOLSKUCASWHQDC-OAQYLSRUSA-N	538.508	3.857	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225206623	JHJJEBSRNZYHRL-VWLOTQADSA-N	532.682	3.695	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225443912	JCFWLMCKRWLTPM-DEOSSOPVSA-N	505.656	3.748	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225484404	BMSNYGDODAGJNX-GOSISDBHSA-N	622.513	3.964	0	40	KHAB	
Cc1ccccc1CN1CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](/C=C\COc3ccccc3C1)C2	253405468	SLJCIDNNPBIYMS-BPJFUMTOSA-N	517.670	3.659	0	40	KHAB	
NC(=O)CC1(COc2ccc(Cl)cc2)CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1	257314699	UYCMWZHADGDUMQ-UHFFFAOYSA-N	506.930	3.964	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(=O)(=O)c2cc(C)ccc2OC)cc1	408593866	ORYZJXVFIPRXFQ-UHFFFAOYSA-N	500.573	3.863	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)CC1=O	408646567	VUPKZYQNATYMNT-KQXJYPEGSA-N	508.958	3.843	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1	408712311	LBRMBIUFHXKCAK-UHFFFAOYSA-N	532.084	3.564	0	40	KHAB	
O=C1CCN[C@H](c2cc(I)c(OCc3ccccc3)c(I)c2)N1	408736927	JVAGDPYADSGMBJ-KRWDZBQOSA-N	534.135	3.583	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3I)c(=O)n2[C@@H]1c1ccccc1OCC	408738015	HWMLDTULTSHPBB-RWTNITNYSA-N	634.492	3.819	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408803899	UOEYOYYLOCSVRY-NIQJEMAJSA-N	589.041	3.541	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	408975794	NSBVEYDWDCKCGI-CVGPFBNFSA-N	634.492	3.906	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OCC)=C(c1ccccc1)N=2	408990994	XGSWFAZWAQSHRD-LQVYZAQWSA-N	568.651	3.878	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)N5CCCC5)cc4)c(=O)n32)c1	409167662	JFVYCDHRYOOYBX-URFJJRPFSA-N	608.720	3.884	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(OC)c3OCC(=O)Nc3cccc(F)c3)C2=O)o1	409399480	IYQBJIWFRUKHED-DJKKODMXSA-N	557.918	3.978	0	40	KHAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)c3cc(C)n(C)n3)C2)cc(C)c1Cl	585287315	MKOPIZGDSSQWKK-HHHXNRCGSA-N	517.070	3.674	0	40	KHAB	
O=C(Cc1ccccc1Br)N1CCC(COc2ccccc2)(CC(=O)N2CCOCC2)CC1	2037905467	LRJSLLHPQPKXSM-UHFFFAOYSA-N	515.448	3.928	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(=O)c4ccco4)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	687906	NDDCWVBCVPCHKE-ZDQFFALBSA-N	544.585	3.619	0	40	KHAB	
COc1cc(CN/C(Nc2ccccc2)=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OC	8757634	OFMFPOLIVUPMRK-BZZOAKBMSA-N	516.554	3.717	0	40	KHAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc([C@H]3COc4ccccc4O3)o2)cc1	9428008	JFXMXHIJHPUIDL-JOCHJYFZSA-N	506.540	3.655	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1	12481066	YTPHTQKRTQIFIU-IDISGSTGSA-N	517.561	3.649	0	40	KHAB	
CC(C)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1	12481928	CCAPCFJRWHXTAA-VYKTZEHYSA-N	519.646	3.599	0	40	KHAB	
COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1	12660809	IHBZICOYXRMYLP-LEWJYISDSA-N	507.628	3.680	0	40	KHAB	biogenic
CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	12934029	IOOHJLZSPAWVDV-UHFFFAOYSA-N	522.986	3.602	0	40	KHAB	
CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1	13149950	SSOYEMJGJWXCNU-OAHLLOKOSA-N	509.606	3.717	0	40	KHAB	
C[C@H](c1nnc(SCC(=O)Nc2nnc(-c3ccccc3)s2)n1C)N1C(=O)COc2ccccc21	15019100	NEUFVZOPANOUDZ-CQSZACIVSA-N	507.601	3.551	0	40	KHAB	
CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCN4CCOCC4)CC(=O)N32)cc1	20410940	BBMRBCRDAGPZBT-LITSAYRRSA-N	500.643	3.699	0	40	KHAB	biogenic
COC(=O)c1cc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)cc(C(=O)OC)c1	26120745	DPONWANYUNUGFU-UHFFFAOYSA-N	520.629	3.799	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cc(Cl)ccc2OCC(=O)OC)cc1	36612626	FQNFKKGETOMTST-OAQYLSRUSA-N	517.991	3.500	0	40	KHAB	
O=C(NC[C@H](c1cccs1)N1CCOCC1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1	38140318	USMYBVKXTLANNK-LJQANCHMSA-N	532.515	3.645	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)cc2)n1	59924218	AIOJJOXJNDDOHX-UHFFFAOYSA-N	564.089	3.975	0	40	KHAB	
COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](C)C(=O)O)C(=O)N32)c1	70700929	PVTIRADOJZIYSP-DTNWAODDSA-N	538.560	3.862	0	40	KHAB	biogenic
Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)N32)cc1	70704979	SEANBJSWHAWGJC-DPPGTGKWSA-N	566.570	3.617	0	40	KHAB	biogenic
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)cc1OC	100277376	SRNRMXOYKDSHAU-AMGIVPHBSA-N	594.669	3.623	0	40	KHAB	
CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1)OCO2	100336771	QZWXORRJFLHKSF-PBBNMVCDSA-N	573.581	3.571	0	40	KHAB	
COCCn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2cc(S(C)(=O)=O)ccc21	100872847	ISTQZVSIMOCXAM-QPLCGJKRSA-N	559.691	3.603	0	40	KHAB	
C[C@@H]1CN(S(=O)(=O)c2cccc(-c3cs/c(=N\c4ccccc4)n3CCCN3CCOCC3)c2)C[C@@H](C)O1	101345828	ZETMWYUPFHKMJM-NRKQSIPESA-N	556.754	3.969	0	40	KHAB	
Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1	103075615	IXGMETGSWUDARE-UHFFFAOYSA-N	557.024	3.696	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	103754649	UBDDKUDJOKZRKE-HZHYMEEXSA-N	530.602	3.854	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccccc1OC(C)C	111495719	UBKHUJDAGGZOPP-ZYDFGXJWSA-N	541.025	3.968	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	150423304	XDHMDUMQWRVQMO-VZIOXZNFSA-N	634.492	3.904	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	222595250	PEBRGRKTJSRIAV-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1	222878464	UHLKQLOEEVSPOB-UHFFFAOYSA-N	534.059	3.571	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223655756	WGVHIWXQHVSCOJ-MRXNPFEDSA-N	534.000	3.987	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223789846	CAKMWPRTMMVBSQ-AWEZNQCLSA-N	537.963	3.817	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224026584	PUAWRNQHFMFVTK-AREMUKBSSA-N	547.718	3.974	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CN(c4c(C)cccc4C)S(C)(=O)=O)cc3)CC2)cc1	224687684	FXVFFTCEBZVWCK-UHFFFAOYSA-N	555.722	3.725	0	40	KHAB	
O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1cccc(CN2CCOCC2)c1	224709135	CVQSAXANTKAOIX-UHFFFAOYSA-N	558.498	3.793	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224752767	FKXJSCLEBSHMQY-OAQYLSRUSA-N	542.073	3.833	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224859270	CNOMDEYHHWJJON-MRXNPFEDSA-N	517.545	3.554	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224891385	IPHCVAMDPQMDDT-JOCHJYFZSA-N	568.534	3.803	0	40	KHAB	
CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)cc1OC	225180458	VKZZRHCHKSVNJI-JWQCQUIFSA-N	516.631	3.937	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225228430	RJUJJXHGMFYHCP-HZPDHXFCSA-N	516.010	3.716	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225596393	CXYJKBHIEXICNQ-HTAPYJJXSA-N	512.047	3.967	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225603815	QDAAGYBGIMQKKT-PGRDOPGGSA-N	552.093	3.947	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225655748	DJKIXMFSAWLCHI-OPAMFIHVSA-N	513.582	3.592	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	225757142	PSQUAAOEKBFXBE-SQJMNOBHSA-N	517.692	3.800	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260934204	YATVPXRDWRHBFV-LJQANCHMSA-N	524.083	3.613	0	40	KHAB	
COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cccc1OC	408526239	ADWQEXJVZONHED-GIJQJNRQSA-N	520.947	3.584	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4cccc(C)c4C)CC3)cc2)cc1	408589394	FJJKKNNSTICBPH-UHFFFAOYSA-N	509.628	3.840	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1C(=O)N1CCCC1	408693031	BUHDLOCXXXTULE-UHFFFAOYSA-N	515.613	3.533	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccccc1	408728874	VVNZLKNLBSFTLX-GTENMVSRSA-N	625.282	3.871	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1ccccc1	408757250	WZNRRZLQLXFTEK-HCWVEKLQSA-N	524.598	3.707	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408767410	XFPXRQNTJAUAKO-FQWZWQHVSA-N	584.650	3.878	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c2=O)=N1	409151084	GGDFMNVZHSRNNY-FABFSAKGSA-N	649.766	3.606	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccccc2OC)cc1Cl	409392944	UDQJNWRJAGGFFB-UHFFFAOYSA-N	503.020	3.907	0	40	KHAB	
CC(C)[C@H](NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2)C(=O)O	643580505	VCKHBBFARPJGEG-MHZLTWQESA-N	510.631	3.506	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc2)CC1	672534	JQWMOQDWIIYALW-UHFFFAOYSA-N	590.768	3.885	0	40	KHAB	
COC(=O)c1ccc(C)c(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1	2659012	UHUCYXFWMZKXJY-UHFFFAOYSA-N	511.575	3.684	0	40	KHAB	
CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)c1C	3275470	NGINURPQZXCAHV-UHFFFAOYSA-N	524.595	3.989	0	40	KHAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)cc2)no1	3991848	OGBHOKPCTLWPJJ-UHFFFAOYSA-N	602.651	3.629	0	40	KHAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2cc(OC)ccc2OC)cc1	6821960	HSHDUSMXTSWMBL-DEOSSOPVSA-N	551.669	3.851	0	40	KHAB	
O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCCC2)c1=O)NCc1ccccc1Cl	9589820	JHPCVMQVSQLUIT-UHFFFAOYSA-N	525.049	3.752	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2Cc2cccnc2)cc1	9763444	KKOQSCHSUDLGAE-QHCPKHFHSA-N	518.595	3.798	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N(Cc1ccc(OC)cc1)Cc1cccnc1	20082914	JPUVEFZHMOWTRT-MHZLTWQESA-N	525.613	3.665	0	40	KHAB	
CC(C)(C)NC(=O)[C@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@@H]2[C@H](C(=O)NCc3cccs3)[C@]3(C)C=C[C@]12O3	33939982	LRCFXTJGRZHGOK-FIWHOETCSA-N	528.074	3.673	0	40	KHAB	
O=C(Cn1c(=O)n(CCCCC(=O)NC2CCCCC2)c(=O)c2ccccc21)NCCCc1ccccc1	45898530	XJXFWVVUZAYMIG-UHFFFAOYSA-N	518.658	3.531	0	40	KHAB	
O=C(Nc1ccc(I)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1	59834281	RCTHLOWCSGXUKH-FQEVSTJZSA-N	524.355	3.959	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1	60060866	XYNGMPZQJGUTHY-UHFFFAOYSA-N	529.640	3.841	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	100189918	DSLQZEMKOLOFLC-LMSRTUJASA-N	536.650	3.913	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc(C(F)(F)F)c1	100294682	BTHGTYQWBBMRQT-CRWBKICASA-N	581.613	3.992	0	40	KHAB	
COc1cc([C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@H]3C23C(=O)OC(C)(C)OC3=O)ccc1OC(C)=O	101043266	YVVHXEQKDFVAFJ-VXNXHJTFSA-N	548.592	3.915	0	40	KHAB	
Cc1ccc(S(=O)(=O)NC(=O)NC[C@]2(C)C[C@@H](NC(=O)NS(=O)(=O)c3ccc(C)cc3)CC(C)(C)C2)cc1	101086470	KIILCZVZZVRIKB-RXFWQSSRSA-N	564.730	3.564	0	40	KHAB	
O=C(Nc1ccccc1N1CCOCC1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl	103013833	KJIYRHRXDKXTQG-UHFFFAOYSA-N	541.073	3.940	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c1	103113043	LNDURYYUBGWLHW-UHFFFAOYSA-N	573.693	3.930	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccccc1OC(C)C	103518452	ORXRACXOJPKMOT-NLZIUFDSSA-N	522.623	3.603	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	111461249	QTLOFYUWDAXOHH-GSOQPGDSSA-N	557.466	3.886	0	40	KHAB	
Cc1nccn1-c1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	139980923	OEVSXRIBYZILBN-UHFFFAOYSA-N	531.476	3.801	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1	216450159	WUACNMCKYQZDGW-XMMPIXPASA-N	535.607	3.897	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCc2cccnc2)cc1	222794476	KIVAUMZKFJNFBO-HXUWFJFHSA-N	543.089	3.700	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222819643	KARFSWGGEUROHK-JOCHJYFZSA-N	543.608	3.812	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1	222830883	HYMCAFGUNLWTJF-IBGZPJMESA-N	574.497	3.816	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223063618	JSYBWNNMXGRKAU-FQEVSTJZSA-N	616.534	3.969	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223087110	SIVNQJKHAYPBPZ-AREMUKBSSA-N	541.645	3.891	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224308858	PTWDQSWKFQWYJH-QHCPKHFHSA-N	564.104	3.743	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224342789	GWGDOIWBQBEBIU-QGZVFWFLSA-N	561.507	3.935	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224626117	UVGLOWHMBSMLNH-XMMPIXPASA-N	521.630	3.640	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224843934	JPCHWGFSRIDJMD-LJQANCHMSA-N	552.093	3.601	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225194544	MQCDYRKSQSITOD-LEWJYISDSA-N	537.126	3.902	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)S(C)(=O)=O)cc1	225304072	CACSREBVMAKWCQ-UHFFFAOYSA-N	537.436	3.713	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225517203	OSFWHISFLUHAGN-MHZLTWQESA-N	521.683	3.962	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225648282	MXPAYWFCRKOQNQ-MHZLTWQESA-N	595.718	3.746	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccc(Br)cc2)cc1	260905727	RXSXHCUVUGCCNT-FQEVSTJZSA-N	531.428	3.909	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260984247	LQJUHXGQYNGJJN-LJQANCHMSA-N	550.519	4.000	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260999915	RMNFABGDGXJZIJ-GGAORHGYSA-N	517.692	3.534	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1cc(Cl)c(Cl)cc1Cl	408618962	HDILNVMVCRUPCN-ZDUSSCGKSA-N	534.849	3.960	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)c(Cl)c2)cc1	408635483	BZNVJVVCIPXWFK-UHFFFAOYSA-N	530.046	3.873	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)Cc1ccccc1	408636707	TZHMZQCWUFUKII-UHFFFAOYSA-N	514.047	3.888	0	40	KHAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1nnc(C)s1)C2=O	408681193	FGQGVAJIBOTISW-UHFFFAOYSA-N	529.372	3.768	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1	408684039	JGTIOUTUYMPVIY-ZRZAMGCNSA-N	504.539	3.895	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	408980263	FGROEYAXODTHMF-QAHUDSGCSA-N	542.613	3.658	0	40	KHAB	
CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)ccc1OC	409204412	GXPZIEJIMNLYAG-JMIUGGIZSA-N	562.984	3.752	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)Cc2ccc(Br)cc2)cc1	409326796	OHOLKPYBICHKMH-UHFFFAOYSA-N	531.428	3.994	0	40	KHAB	
CCOC(=O)CN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409388606	MTVIJNBTULYITN-IBPGUNFXSA-N	637.714	3.614	0	40	KHAB	
COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O	524730926	COFBZVPBLNOXNB-CBZJRKILSA-N	509.511	3.738	0	40	KHAB	biogenic
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C[C@@H]2CCCO2)cc1	933258	MDPDEHPDNBYCLQ-FQEVSTJZSA-N	501.070	3.740	0	40	KHAB	
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NCCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12	2111227	ZAJTZQFGVBCTKF-SLGOVJDISA-N	532.637	3.731	0	40	KHAB	biogenic
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1	3311233	NHUHLUSOJNXCNI-UHFFFAOYSA-N	524.595	3.989	0	40	KHAB	
COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC[C@@H]4CCCO4)c3)c3ccccc23)cc1C(N)=O	4030493	PZGVDYKYQPNQJW-FQEVSTJZSA-N	547.637	3.914	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccc(C(C)C)cc3)n2)cc1OC	6190784	OWHUZOQNPVWQKI-UHFFFAOYSA-N	506.607	3.573	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N(Cc1ccc(F)cc1)Cc1ccco1	6239068	WAHSQKSMOOCUAX-AREMUKBSSA-N	548.575	3.702	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1	6601656	VMJFWLKPNCVXJT-JOCHJYFZSA-N	527.622	3.912	0	40	KHAB	
COC(=O)c1cc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1	10327173	KHVUOWWJQCAYPB-KRWDZBQOSA-N	522.579	3.960	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	17376508	SFXKFTUAWOGUBW-AMGIVPHBSA-N	567.664	3.573	0	40	KHAB	
Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1	19940564	AILBSUHZVLFQKK-HHHXNRCGSA-N	527.629	3.574	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1	34898084	WZAABIIZKNJFLD-LJJBLSSYSA-N	501.520	3.576	0	40	KHAB	
CC[C@H](C)[C@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O	35464272	IJYTXOHZOXDJGZ-ZKTCSRSGSA-N	515.647	3.725	0	40	KHAB	biogenic,in-vitro
CC(C)CNC(=O)c1ccc2c(=O)n(CC(C)C)c3nn(Cc4cccc(C(F)(F)F)c4)c(=O)n3c2c1	45943586	DRZVNVRXJFTOKD-UHFFFAOYSA-N	515.536	3.920	0	40	KHAB	
Cc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c1C	67338181	MWMVJVGJXOHQGY-UHFFFAOYSA-N	521.565	3.819	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2-c2ccccc2)cc1	97985045	HJFVKZRBIKDSJV-UHFFFAOYSA-N	607.743	3.788	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)cc1OC	100276143	NNMSRHVWJOAQER-MHZLTWQESA-N	590.637	3.672	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1	100284576	LQLQIBVCRHKANU-QHCPKHFHSA-N	533.585	3.676	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2sccc2C)cc1	100336032	OWFQYZXLPITJSU-ATIYNZHBSA-N	533.654	3.875	0	40	KHAB	
CN1C(=S)N(c2ccccc2)C(=O)/C1=c1/s/c(=C2\Sc3ccccc3N2C)c(=O)n1Cc1ccccc1	100500495	IDGCUXMUGCHAAG-VDUNRZOZSA-N	542.711	3.638	0	40	KHAB	
COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(c6ccccc6)C(=O)[C@H]45)[C@@H]32)ccc1O	100922763	QOWZOEVOOCSEAK-FOWKPUQNSA-N	506.605	3.829	0	40	KHAB	
CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccc(OC)cc3)C(=O)N12)C(=O)NCc1ccco1	102741054	FCEMGAMSJARACU-ZEQRLZLVSA-N	559.648	3.781	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	103024301	HLKJEEONLLUPHK-LTGZKZEYSA-N	534.059	3.981	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222767275	XZQZGRMPFXYDDG-JOCHJYFZSA-N	560.459	3.524	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	222933985	RKDRGCOQOMKIKO-LZQZEXGQSA-N	508.446	3.967	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	223169760	RQLYKSDQHWICIO-JOCHJYFZSA-N	502.036	3.813	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223442408	PGSKODGWXDAZMA-HSZRJFAPSA-N	505.656	3.949	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223568122	RVOCEHRMPSRBNJ-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223598885	YYJNNHCMSQAQKU-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	223923347	HUNWXPOYLDFSRB-IBGZPJMESA-N	538.508	3.939	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	223968982	BJNQUNVVZONYLR-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224282662	QSEGMJWPINLQHF-FQEVSTJZSA-N	544.899	3.812	0	40	KHAB	
COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(OC)c2)c1C	225423946	RNFQFBHJLQVACV-RPWUZVMVSA-N	529.688	3.704	0	40	KHAB	
CC[C@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@H](OC)[C@H](C)C(=O)N[C@H](C)[C@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C	255968474	DASWEROEPLKSEI-FQGRSHHQSA-N	717.993	3.530	0	40	KHAB	
COC(=O)[C@@H]1O[C@H](OCC(=O)[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257348885	JRECWWJZUGBDHM-WPJIDPIQSA-N	692.799	3.856	0	40	KHAB	
Cc1ccc(C)c(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260710349	CITOEVJMQUXXEK-HSZRJFAPSA-N	501.693	3.834	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(Cl)cc3)Oc3cc(C)ccc32)cc1	260848744	PKGLNFPNQDNCOR-XMMPIXPASA-N	517.003	3.809	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	261063697	OFCBETWOCOMOEV-MSOLQXFVSA-N	571.513	3.533	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(F)cc3)c(I)c2)C1=O	408549783	YYHCTTBQYDSDDU-LZYBPNLTSA-N	636.155	3.680	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	408617284	CJIVEXGVXRECOO-FQEVSTJZSA-N	528.074	3.949	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408689166	RMFMSIMXYQGQGR-TZSGAMSQSA-N	546.620	3.624	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408766586	DAPBZLMDKSQIMF-IZBTWGKQSA-N	617.518	3.985	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCC)=C(C)N=3)cc1Br	408907553	NPRJHCGOBJWUFC-RJFKIUDMSA-N	659.555	3.910	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)cc(I)c4OC(C)=O)c(=O)n32)cc1OCC	408943549	LOYIUWHBXVDWQL-MZFDVYDMSA-N	774.371	3.950	0	40	KHAB	
CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n21	408971871	REDVCMCLZPESTO-JDCXBEBJSA-N	587.492	3.595	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@@H]1c1ccc(Br)cc1	409002705	WIBLHSZDNHDYEV-QWSHFYNQSA-N	599.244	3.758	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)cc2)CC1	409025798	WVLGWDFZHWGEMH-UHFFFAOYSA-N	509.024	3.654	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(OC)c(OC)c(OC)c4)c(=O)n32)cc1	409035592	QDZSYCKXRNVPEP-XSZPGNIMSA-N	552.649	3.611	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409041514	VZXFRFHMWYBRQX-AOLPSBPOSA-N	615.502	3.511	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4c(OC)cc(OC)cc4OC)c(=O)n32)cc1	409050353	UXUXXVKOODVGLL-GVMLUORFSA-N	552.649	3.611	0	40	KHAB	
CC(C)COC(=O)CN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O	409205983	GKTGQWRDUKAJGU-LFYBBSHMSA-N	587.173	3.837	0	40	KHAB	
CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)ccc1OC	409333384	SEJASIPPOAJYFV-ODLFYWEKSA-N	596.399	3.917	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Cl)c1O[C@H](C)C(=O)OC	409401999	UUIWDCCWYHNXGL-ZEVOCZHWSA-N	585.791	3.914	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCn3c(=O)c(=O)[nH]c4ccccc43)c(=O)cc1[C@H](NC(C)=O)CC2	504759403	RVWUQRUIJQRXPK-AREMUKBSSA-N	685.778	3.655	0	40	KHAB	biogenic
CN1CCCN(C(=O)c2ccc3c(c2)Cc2cccc(c2)CN(Cc2ccccn2)CCOCCO3)CC1	643579811	FQHNOVCMLZWQPZ-UHFFFAOYSA-N	514.670	3.861	0	40	KHAB	
COc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)o2)cc(OC)c1OC	2723604	HZNYGKSUIQCICB-UHFFFAOYSA-N	538.582	3.835	0	40	KHAB	
O=C(Nc1ccc(Br)cc1Br)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	3245545	AOYRUOQRTDNUBL-UHFFFAOYSA-N	522.190	3.624	0	40	KHAB	
C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)OC(C)(C)C	8829436	MCLOYOSWGFFAEJ-YKSBVNFPSA-N	555.672	3.664	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1	9193766	ZBQOYXHYMLRYTO-ABYGYWHVSA-N	511.626	3.848	0	40	KHAB	
CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCCN2CCCC2=O)c2cc(Cl)ccc23)cc1	9319323	SBUXBCAZUNKNCS-UHFFFAOYSA-N	513.023	3.751	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)Cc3cc(OC)c(OC)c(OC)c3)c2)cc1	12532597	OUOXXYRWWNTNPE-UHFFFAOYSA-N	516.572	3.712	0	40	KHAB	
CCN(c1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1)S(C)(=O)=O	23227878	HJALJPAXITXUCE-UHFFFAOYSA-N	507.656	3.785	0	40	KHAB	
COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O	35840276	CKPOIXXYEJTRKN-XMMPIXPASA-N	522.561	3.789	0	40	KHAB	
COc1ccccc1NC(=O)[C@H]1[C@@H](c2ccc(O)cc2)[C@@H](C(=O)Nc2ccccc2OC)C(=O)C[C@@]1(C)O	36556601	HRSWADFWTNGBOC-QPPCPWFDSA-N	518.566	3.727	0	40	KHAB	
Cc1nccn1-c1ccccc1CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	59922982	FAIKSCVMIFERQY-UHFFFAOYSA-N	536.585	3.603	0	40	KHAB	
COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1	59924112	KMEVOXGRSXTYRG-UHFFFAOYSA-N	539.429	3.978	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	60015839	KLFXBTOWVHQXMS-UHFFFAOYSA-N	543.667	3.622	0	40	KHAB	
COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc(C(=O)NCCN5CCOCC5)cc4)C(=O)N32)c1	70707309	OSUNTCZVGXXOHW-JDXGNMNLSA-N	579.657	3.721	0	40	KHAB	biogenic
COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1	97948334	LWYUVXXTTFLHRY-UHFFFAOYSA-N	564.085	3.809	0	40	KHAB	
CC(C)[C@@]12O[C@H](C[C@@H](O)CC(=O)O)CCN1[C@@](O)(c1ccc(F)cc1)[C@]1(c3ccccc3)O[C@@]21C(=O)Nc1ccccc1	100070357	SKRXFJSNBQVBSO-LRUBALLISA-N	590.648	3.957	0	40	KHAB	in-vitro
COCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	100095000	JGYMGCDSFWJANB-QGZVFWFLSA-N	542.485	3.940	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(=O)c4ccco4)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	100303068	NDDCWVBCVPCHKE-OWXSRONMSA-N	544.585	3.619	0	40	KHAB	
CSC[C@@H](NC(=O)[C@H](CSC)NC(=O)COc1cc2c(c3oc(=O)cc(-c4ccccc4)c13)CCC(C)(C)O2)C(=O)O	103514689	LOHSFCIPKICUKD-LEWJYISDSA-N	614.742	3.723	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(I)c3)c(=O)n2[C@H]1c1ccc(F)cc1	103754904	QZHHHUJZWXWISC-SRKIZSPNSA-N	578.403	3.551	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O	222523026	JFBPUPDDELVROI-NRFANRHFSA-N	524.083	3.837	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	222610306	JVZFIYXWTPMKTQ-VWLOTQADSA-N	588.524	3.610	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1	222783907	FNXHGQQORICXNS-IBGZPJMESA-N	574.497	3.816	0	40	KHAB	
C[C@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222860287	UNDBYYHYGVEJKG-HXUWFJFHSA-N	546.064	3.974	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c2ccccc2O1	222895045	ZKGZZKMHFPNDDJ-SANMLTNESA-N	520.607	3.728	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	223046003	JDBZVNGKFUIANY-OALUTQOASA-N	524.083	3.837	0	40	KHAB	
CCOCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223081467	XYRDJXMNVVNWHB-WJOKGBTCSA-N	658.217	3.923	0	40	KHAB	
COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1	223175912	VJJRWKSKWMDXOC-RUZDIDTESA-N	508.590	3.788	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	223428081	RCUKYUOFPMEDCN-SANMLTNESA-N	583.707	3.770	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223705173	GDUJSDSAUZXOFG-XMMPIXPASA-N	530.735	3.681	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223735971	SZIMWXFBXJCVPU-SFHVURJKSA-N	583.492	3.533	0	40	KHAB	
C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccc(S(C)(=O)=O)cc1	223859122	XSRPVKPXYBDJLE-NVXWUHKLSA-N	533.499	3.816	0	40	KHAB	
Cc1cc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)ccc1Br	224297846	CCONKPXGVQROEY-SFHVURJKSA-N	556.498	3.852	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224306583	LHJHFZKXITXYEG-QFIPXVFZSA-N	552.093	3.601	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224751242	DUNALBPMINGCLY-QFIPXVFZSA-N	512.047	3.825	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	224990856	BIINGKHOIKYNTM-HXUWFJFHSA-N	511.644	3.558	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225214131	BEUSJQIMJBVWFU-JOCHJYFZSA-N	552.093	3.949	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225315484	WBBIHBBMHGHMJY-AREMUKBSSA-N	544.718	3.564	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4)c4ccccc4O3)s2)cc1	225475956	DBYOVLPVGUUNIM-NRFANRHFSA-N	508.581	3.809	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225727920	AGZVBMJITYROBR-NRFANRHFSA-N	524.083	3.755	0	40	KHAB	
CCOC(=O)Cc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1	226010194	BDZYWSNUNCYEOA-UHFFFAOYSA-N	510.612	3.673	0	40	KHAB	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@@H]21	245232483	VYXWNPGKYXPJNL-JTXUKWTJSA-N	526.589	3.744	0	40	KHAB	
COC(=O)c1ccc([C@@H]2[C@H](C(=O)OCc3ccccc3)C(=O)C[C@](C)(O)[C@@H]2C(=O)OCc2ccccc2)cc1	253572264	PZDBGZGMONOKOY-BYBRNZAOSA-N	530.573	4.000	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260810762	UDDIWVPLCUOYHH-XMMPIXPASA-N	533.691	3.582	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1cccc(F)c1)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCCC1	260821999	XAVZWXQUAHCUCE-HXUWFJFHSA-N	503.640	3.766	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2cccc(Cl)c2)cc1	260901660	MTXHTKCKWKTUNT-FQEVSTJZSA-N	502.976	3.500	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	261079982	RCRIQRPXNNWTBA-SJORKVTESA-N	542.471	3.686	0	40	KHAB	
C[C@H](Oc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)C(=O)NC1CCCCC1	408610845	WGUVZCXCLACYLG-HDFUYHJRSA-N	511.688	3.923	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	408616661	HJWVPXRFKNLKAS-JOCHJYFZSA-N	525.602	3.877	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(I)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408725728	JEGNJPRUODDQRS-KEBMYNNESA-N	685.334	3.888	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4ccccn4)o3)c(=O)n2[C@H]1c1ccccc1	408987108	AINSDOVWQYCIRZ-PFFSESEHSA-N	503.605	3.938	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408989344	UBGOJHZGWGTUFT-LRUGRNCASA-N	616.692	3.979	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c2=O)=N1	409016478	JLLKCVHFUNWVQB-WRQIZBEHSA-N	629.485	3.533	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(C)cc2C)cc1	409026216	JDPQPKNZAONVCS-UHFFFAOYSA-N	535.666	3.880	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Cl)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409099613	RHZWLLPQAQOVRW-CBYYHRJHSA-N	556.084	3.783	0	40	KHAB	
CCc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccc(OC)cc3)CC2=O)cc1	409134648	SRMQVLBOOZTMHJ-QFIPXVFZSA-N	501.583	3.944	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1ccccc1OC	409164073	CDSFCKHAMDAYQD-FQWPPLDYSA-N	527.593	3.714	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)ccc1OCC(=O)N1CCOCC1	409274565	PQMVVJNZLMSELX-IWIPYMOSSA-N	553.637	3.615	0	40	KHAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CN(C(=O)CCN(C)c3ccc(F)cc3)CCO2)ccc1Cl	585284788	IUYFKEBYLZVNEY-MUUNZHRXSA-N	548.055	3.539	0	40	KHAB	
CCOC(=O)c1cc(C)nc2c1c(=O)n(-c1ccccc1)c(=O)n2CCCCN1CCN(c2ccccc2)CC1	5580449	CEIALHUCRRVMCS-UHFFFAOYSA-N	541.652	3.635	0	40	KHAB	
CC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	6014833	DISIMGATKNBKSD-UHFFFAOYSA-N	504.564	3.893	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCC1)c1ccc2ncccc2c1	6176998	SWBINVSKWQUSSE-DEOSSOPVSA-N	544.637	3.828	0	40	KHAB	
CCOc1ccc(CN(C[C@@H]2CCCO2)[C@@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2CCOC)cc1	6197997	PQFPGSLREJDIPC-LSYYVWMOSA-N	546.672	3.893	0	40	KHAB	
CCC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccccc1F	6501332	WNWSOFVQYQVPDN-HXUWFJFHSA-N	512.586	3.613	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccc2c(c1)OCCO2	6631784	VXXMKUHYEMTENB-NRFANRHFSA-N	525.009	3.635	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O	13495884	RFDVXGPACZQPGR-XMMPIXPASA-N	502.619	3.891	0	40	KHAB	
C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)C(=O)N(C)Cc1ccccc1	15934663	KNUVGFSHCXFTPA-QGZVFWFLSA-N	512.550	3.696	0	40	KHAB	
COc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1OC	19933589	LDQCUXPRORKISD-HSZRJFAPSA-N	502.976	3.630	0	40	KHAB	
COc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)c(OC)c1	32727330	IGATZUHPSWNLFO-HSZRJFAPSA-N	524.643	3.789	0	40	KHAB	
CCc1ccccc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1	44792258	NZZMYZDKSOGJKY-UHFFFAOYSA-N	504.612	3.881	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)Cc2ccccc2)cc1C	59837919	AYOZPMFPRPFZHE-UHFFFAOYSA-N	585.748	3.686	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	60015836	WGXHYAOVSSDNLL-UHFFFAOYSA-N	531.656	3.524	0	40	KHAB	
COc1ccc(-c2csc(NC(=O)COC(=O)[C@H](CCSC)NC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1	96021881	HOBXTSYULKYIBH-IBGZPJMESA-N	589.692	3.878	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100431284	VJLWTZFOBHJEEQ-MQLLRXRXSA-N	543.664	3.866	0	40	KHAB	
O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1cccc(C(F)(F)F)c1	102253559	VJJLMAKAXQNDCR-HHHXNRCGSA-N	593.650	3.768	0	40	KHAB	
COc1cccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2CCC(=O)NCCc2ccc(OC)c(OC)c2)OCO4)c1	102755455	AFFANMWTSKAULD-UHFFFAOYSA-N	620.684	3.631	0	40	KHAB	
CN(Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1)S(C)(=O)=O	112236764	UQDVKLCINYZYQA-UHFFFAOYSA-N	538.047	3.550	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	222611762	JVPYVGQTLSQQHM-XMMPIXPASA-N	576.488	3.740	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	222940618	MXYVXVNABQVQSU-NRFANRHFSA-N	511.619	3.883	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223087718	LINQSDQYGSDIEG-QFIPXVFZSA-N	517.692	3.883	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223107256	AJSMWUAVLVVNOL-GOSISDBHSA-N	538.508	3.590	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)COc1ccc(I)cc1	223144702	UADHERYFGIWALE-SFHVURJKSA-N	500.764	3.877	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223451851	AKWFQHDEOCLOMM-HSZRJFAPSA-N	595.718	3.995	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223616068	SWDIWLVPIKMERF-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223733141	JDGOXNPXHJUTIK-IBGZPJMESA-N	506.068	3.891	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223850880	ZVXQGOHZDLHTGT-CQSZACIVSA-N	550.892	3.975	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223922541	HVGNJQIHPQBZRJ-INIZCTEOSA-N	570.495	3.964	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	224004898	PUJXPRQJIGYBRA-VWLOTQADSA-N	533.691	3.584	0	40	KHAB	
Cc1ccc(C)c(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1	224021671	UIQNGSXPCARZLN-UHFFFAOYSA-N	509.466	3.803	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224546789	YGKUZNSUSMGLDP-XMMPIXPASA-N	627.545	3.932	0	40	KHAB	
COc1ccc(OC)c(N(Cc2ccc(C(=O)NCCOc3ccc(F)cc3)cc2)S(C)(=O)=O)c1	224722290	BZGATLJTMVIDGQ-UHFFFAOYSA-N	502.564	3.618	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225235904	JBLXXUHARJAKCV-NRFANRHFSA-N	524.083	3.757	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225252750	PZYTVBVYIMJWBD-GOSISDBHSA-N	582.517	3.668	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	225450670	GVMMZHNDSZOYNN-DHIUTWEWSA-N	501.693	3.916	0	40	KHAB	
O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1	226088863	BSYKXAOKWJDOHM-IBGZPJMESA-N	574.552	3.538	0	40	KHAB	
O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NCc1c(Cl)cccc1Cl	252479631	BIZZNWLDZALQEA-UHFFFAOYSA-N	525.436	3.677	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1	260897472	TXHPKOBWCYUQRF-MUUNZHRXSA-N	567.708	3.635	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)NCc1ccc2c(c1)OCO2	408562208	YCPGKQJGUWSUAM-UHFFFAOYSA-N	508.474	3.930	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1	408603614	BYNJBRQXDVPIBG-UHFFFAOYSA-N	528.558	3.537	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)C2CCCCC2)cc1	408618747	FNMSJLDAMWWTTF-UHFFFAOYSA-N	532.615	3.621	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccc(C)cc2)c1	408627346	ZKPWCARASBNEJW-JOCHJYFZSA-N	567.664	3.755	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1	408641816	NDJMJDDKAYQGBL-ONDOQCJMSA-N	547.405	3.965	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1	408694375	DXACVTLARCSAAQ-UHFFFAOYSA-N	549.696	3.905	0	40	KHAB	
COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1O	408924431	IVRWICQRSLKCMB-ZDQFFALBSA-N	511.603	3.897	0	40	KHAB	
CCOC(=O)COc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2	408939097	HYYPRLMWBLSKNN-ITNPZBTBSA-N	616.692	3.911	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	408975512	LIFBMSXDESRNJA-ZDQFFALBSA-N	522.623	3.604	0	40	KHAB	
O=C(Cn1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)c2ccccc21)N1CCOCC1	409129978	SVQVPVJSISKQPC-HAHDFKILSA-N	509.559	3.755	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2cccc(C)c2)cc1	409136326	TYMHAUIHOCEYMY-UHFFFAOYSA-N	501.630	3.533	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c(Br)cc1O	409152899	CAQVTGOPNVSSDL-FXBPXSCXSA-N	521.345	3.957	0	40	KHAB	
COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O	409155462	PYUOUEOEJGGAOE-VCHYOVAHSA-N	519.373	3.984	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2cccc(Cl)c2)cc1	409177057	BVNGUVMAWSGQNV-UHFFFAOYSA-N	538.047	3.578	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc(I)c1OCC(=O)OC	409206575	LGZNUWOPRHLVLP-RGZVIEDOSA-N	577.393	3.620	0	40	KHAB	
CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(Br)c1OCC(=O)O	409392384	LVXRIZOXNJMYFF-NVMNQCDNSA-N	503.374	3.698	0	40	KHAB	
CN1CCN(C(=O)Cc2ccc3c(c2)OCCCO3)CCOc2ccccc2Oc2ncccc2C1=O	643566973	NGYKZWXJVUANHE-UHFFFAOYSA-N	503.555	3.571	0	40	KHAB	
CN1CCC[C@@H](CCNC(=O)c2ccc3c(c2)OCCCCCNC(=O)CN(Cc2ccccc2)C3)C1	643572397	BCYGJOLZVNVNAJ-VWLOTQADSA-N	506.691	3.829	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2OC)cc1	6601397	YEHUPQOFSNCGFE-DEOSSOPVSA-N	569.684	3.791	0	40	KHAB	
O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1cccc(Br)c1	9354626	DDNXDTFXVRGDEO-UHFFFAOYSA-N	509.356	3.892	0	40	KHAB	
CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)scc12	11757906	SPPHUWXCSQVBDN-UHFFFAOYSA-N	566.661	3.969	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c1	12541149	ZYBTYRDTEXNYES-NRFANRHFSA-N	507.612	3.898	0	40	KHAB	
O=C(O)c1ccccc1C(=O)NCCCCSC1=NN=C2c3ccccc3N[C@@H]2N1C[C@@H]1CCCO1	13113443	IMRGTFAJUIERAQ-GAJHUEQPSA-N	507.616	3.635	0	40	KHAB	
CC[C@H](C(=O)Nc1ccccc1C(=O)NCc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O	13686051	PNVIELYFSNWESR-JOCHJYFZSA-N	501.008	3.848	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)c2ccc(C)cc2)cc1Br	20417607	KWURFGDDWVBCSW-UHFFFAOYSA-N	504.406	3.673	0	40	KHAB	
COc1ccc(Cn2cnc3c4cc(F)ccc4n(CC(=O)Nc4ccc5c(c4)OCO5)c3c2=O)cc1	35399862	ZMGQURSKZIPMJU-UHFFFAOYSA-N	500.486	3.915	0	40	KHAB	
COc1ccc(C)cc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccc(C)cc4)sc3n2)CC1	35447058	CWSRFJGBNFAFGF-UHFFFAOYSA-N	504.616	3.793	0	40	KHAB	
O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)[C@@H]1CC(=O)N(c2ccccc2)C1	38638244	CMMWNKYLAAOJPG-ATIYNZHBSA-N	530.600	3.587	0	40	KHAB	
COc1ccccc1N(C[C@H](O)CN1CCC(O)(c2ccc(Cl)cc2)CC1)S(=O)(=O)c1ccccc1	71281370	CAYWPYIINGNRKT-HSZRJFAPSA-N	531.074	3.888	0	40	KHAB	
CC(C)(C)c1ccc(S(=O)(=O)Nc2nc(-c3ncccn3)nc(OCCO)c2Oc2ccccc2O)cc1	72131131	STTLKJGYAWXIPP-UHFFFAOYSA-N	537.598	3.901	0	40	KHAB	
CC(C)c1cccc(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)c1	72332073	RKOKKXYMJZABOF-UHFFFAOYSA-N	502.571	3.730	0	40	KHAB	
CC(=O)Oc1ccc(C(C)(C)c2ccc(OC(C)=O)c(OC(C)=O)c2OC(C)=O)c(OC(C)=O)c1OC(C)=O	98005274	ALNSNXUANCBZNJ-UHFFFAOYSA-N	544.509	3.564	0	40	KHAB	
COc1ccccc1CN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1	100310231	FYWXJCURIWOYQY-QHCPKHFHSA-N	539.633	3.805	0	40	KHAB	
O=S(=O)(c1ccc(-c2csc(-c3nc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cs3)n2)cc1)N1CCOCC1	101334254	OURXCJVBJJORJJ-UHFFFAOYSA-N	618.784	3.642	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC)cc1	103863745	UPSPALFVQFWKPF-QPWQWLJXSA-N	554.624	3.870	0	40	KHAB	
CC[C@@H](Sc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1)OCO3)C(=O)N1CCOCC1	150444538	LSECJIACSGYIRM-WJOKGBTCSA-N	674.776	3.893	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCc3ccc(S(N)(=O)=O)cc3)c(=O)cc1[C@@H](NC(C)=O)CC2	150653605	CZPZAOUZVHAUDT-MHZLTWQESA-N	666.797	3.799	0	40	KHAB	biogenic
COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccccc2N(C(=O)[C@H]2CCCO2)C1(C)C	164629416	VZKKJXGHUUZTOD-MRXNPFEDSA-N	647.749	3.783	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1	215999069	PDUBOZQOXRPPMN-UHFFFAOYSA-N	545.683	3.909	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O	222567582	WLRAFIBRYREEMY-QGZVFWFLSA-N	500.020	3.945	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222846560	PEKDNYHHOVJVST-OAHLLOKOSA-N	516.010	3.716	0	40	KHAB	
O=C(NCc1ccc2c(c1)OCO2)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223295743	AYWXLDBUSLQARL-UUWRZZSWSA-N	657.745	3.902	0	40	KHAB	
O=C(NCCCO)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223396566	XCRSCVJPUFUXDC-LJAQVGFWSA-N	584.138	3.982	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223648316	KGUJRXIGNLESEJ-QHCPKHFHSA-N	517.692	3.800	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224030835	AMCSQXVHKHOOPF-FQEVSTJZSA-N	587.670	3.600	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O	224762250	NMPGQDPLCIKGEF-UHFFFAOYSA-N	527.618	3.772	0	40	KHAB	
CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1CN(c1ccc(F)cc1)S(C)(=O)=O	224806132	NWCKQUUPLVFYRN-UHFFFAOYSA-N	500.548	3.849	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224836215	DWRCWLVYQXKLSK-KRWDZBQOSA-N	525.593	3.736	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	225060296	HEGJPCGZPDHDKD-HSZRJFAPSA-N	501.693	3.836	0	40	KHAB	
COc1ccc([C@H](CC(C)C)NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1	225082099	AWEBUVITRRGKNI-DEOSSOPVSA-N	504.649	3.561	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225373289	UCJUUWBTAPYASK-JOCHJYFZSA-N	524.083	3.757	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225385500	YOJUDTDYYGXONQ-VWLOTQADSA-N	533.691	3.584	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1	225414826	VKPZPXANDPLGCX-GOSISDBHSA-N	518.010	3.838	0	40	KHAB	
COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)ccc1NS(C)(=O)=O	225416542	QRIYAHSUSGCSQT-ZEQRLZLVSA-N	520.640	3.825	0	40	KHAB	
COCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1	225788067	RUSFSQXKRWHCIA-UHFFFAOYSA-N	532.043	3.942	0	40	KHAB	
CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@]23C=C[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@H]3C5	253505187	RQZDWSUDRWEDPG-LUNRGTOMSA-N	671.835	3.737	0	40	KHAB	biogenic,in-vitro
COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260907772	XAJDEHDGIGVVMN-MUUNZHRXSA-N	584.714	3.612	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	260909197	FPGVXVLXKUIFEV-BWKNWUBXSA-N	517.692	3.818	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	261071434	PTZRPLVTAONFAI-SJORKVTESA-N	528.046	3.586	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)c(OC)c1	408650805	AAJJKSGXOPHJBH-GFCCVEGCSA-N	511.756	3.655	0	40	KHAB	
O=C(COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)Nc1cccc(Cl)c1	408685366	QKTFOCMLFSKZNO-HDLCADABSA-N	500.938	3.714	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1cccs1	408781529	BIKSXFUCHCLHHL-OLROSQPISA-N	577.478	3.556	0	40	KHAB	
CCOC(=O)COc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2	408829377	FRFKTRBCVXVKBT-WDONWYDGSA-N	599.503	3.811	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC(C)C)c(=O)n2[C@@H]1c1ccc(C)cc1	408835527	XRTLORPZCAALQY-DLBLZJNESA-N	506.624	3.903	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)OC)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408836469	RNLZEQSCGICJLO-GAISBVLPSA-N	575.470	3.965	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccccc1	408921049	RGVUBSPPDHDKSF-UHFFFAOYSA-N	538.445	3.655	0	40	KHAB	
Cc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1)S(C)(=O)=O	408924984	QZINSTQMRDPVLQ-UHFFFAOYSA-N	501.630	3.817	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccc(C)c(Br)c4)c(=O)n32)cc1OCC	408935371	DORDTYKBCMQJOO-PKGQOAHCSA-N	557.466	3.886	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1	409019082	PAIMLUDOCOHWAR-PCWLEDLOSA-N	558.660	3.578	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)c(OCC(=O)O)c(I)c3)c2=O)=N1	409040111	SHZKZZHOBKXJDF-VTCDDQIKSA-N	683.318	3.629	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409099531	OEPWDYNLMWWECL-STEKTNRRSA-N	555.656	3.994	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c2=O)=N1	409161387	ULODVRHBVCDAPJ-WGJPBTIMSA-N	663.793	3.996	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(C)cc3)S(C)(=O)=O)cc2)c(OC)c1	409411886	MWFUCGXHUAQERE-SFHVURJKSA-N	547.655	3.606	0	40	KHAB	
COc1cc([C@H](CC(=O)NC2CCN(Cc3nc4ccccc4[nH]3)CC2)c2oc(C)cc(=O)c2O)ccc1O	524730965	DWXUHRPAPFZIBA-FQEVSTJZSA-N	532.597	3.547	0	40	KHAB	biogenic
CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCc2cc(C)nc(C3CCN(S(C)(=O)=O)CC3)n2)Cc2ccccc21	643561657	ZIHRNYSONXRAKH-UHFFFAOYSA-N	612.841	3.600	0	40	KHAB	
Cc1cccc2c1N(C(=O)COc1ccccc1)CCCN(C(C)C)CCN(C(=O)CCN1CCCC1=O)C2	643564825	IIRKOUNCWGFVDW-UHFFFAOYSA-N	534.701	3.862	0	40	KHAB	
C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@H]2C[C@@H](O)[C@@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C	1775958869	NVGDRZNFKVTHMG-UJTMXSGASA-N	673.844	3.522	0	40	KHAB	biogenic
CC(C)C[C@@H](N)COc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	2037879801	QRKXLCIXJANWDN-NPAAKHOSSA-N	582.097	3.951	0	40	KHAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1	918791	ZSZGQVZPJROMSJ-UHFFFAOYSA-N	537.594	3.508	0	40	KHAB	
COc1cccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2)c1	934026	IVIDOSFFOSZQHS-UHFFFAOYSA-N	537.663	3.960	0	40	KHAB	
Cc1cc2cc([C@H](c3nnnn3Cc3ccco3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2cc1C	1381855	JSSZNQDFNHQBFY-AREMUKBSSA-N	513.577	3.823	0	40	KHAB	
COc1ccc(-n2c(=O)c3c4c(sc3n3c(S[C@@H](C)C(=O)O)nnc23)CO[C@@H](C(C)C)C4)cc1	2313658	NBKHINYPHZYFRD-BLLLJJGKSA-N	500.602	3.766	0	40	KHAB	
COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)c3cc(OC)c(OC)c(OC)c3)c2)cc1	3250883	ZHZUPTQYBGRYJH-UHFFFAOYSA-N	529.567	3.586	0	40	KHAB	
C[C@@H]1CCc2c(sc3nc(SCC(=O)N(C)[C@H]4CCS(=O)(=O)C4)n(-c4ccc(Cl)cc4)c(=O)c23)C1	3378892	NVIOSSJMDBFJCO-PBHICJAKSA-N	552.143	3.963	0	40	KHAB	
O=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1	8593691	QXGAWKUUZYXOFE-UHFFFAOYSA-N	521.455	3.919	0	40	KHAB	aggregator
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21	12481287	XSQIBUWVSONJEM-RBJSKKJNSA-N	515.589	3.678	0	40	KHAB	
O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1	12562972	JZNLJGSITGRXSO-UHFFFAOYSA-N	505.036	3.763	0	40	KHAB	
CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CCC2)[C@@H]1CCS(=O)(=O)C1	13096481	OFWFWEUHRCMWQM-UWXVCKHVSA-N	510.637	3.976	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@H](c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3C3CCCC3)CC2)c1	20080923	OKMOTSOJARKCIM-HHHXNRCGSA-N	527.629	3.887	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	26687482	UTVNFCOMKFSHRF-IGSWSUAKSA-N	506.624	3.723	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccc(C)cc2)cc1OC	59646986	ICNRZZJKCAXNLH-UHFFFAOYSA-N	539.654	3.565	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1)c1ccc(C)c(Cl)c1	59838036	HAINUGVNQLIEFD-UHFFFAOYSA-N	580.128	3.727	0	40	KHAB	
CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	59981642	WDNGVSIVQRMCTO-IBGZPJMESA-N	576.693	3.579	0	40	KHAB	
CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@]21O	70673223	OJGQVUNCDWSLLG-FTFRXCRBSA-N	548.724	3.776	0	40	KHAB	biogenic
COc1ccc(OC)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nnc2SCC(=O)N2CCc3ccccc32)c1	97985174	MABYFRMILUTTCP-UHFFFAOYSA-N	662.794	3.680	0	40	KHAB	
Cc1ccc(C)c(N2CCN(CCCNC(=O)CCc3nnc4n(Cc5ccccc5)c(=O)c5ccccc5n34)CC2)c1	97986873	UJZFMVLHWGRGNT-UHFFFAOYSA-N	577.733	3.970	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2sccc2C)cc1	100336024	OWFQYZXLPITJSU-BKMJKUGQSA-N	533.654	3.875	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccccc1OC)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	100375664	SKRGMLIMTWMTQZ-GGAORHGYSA-N	532.601	3.584	0	40	KHAB	
CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1	100769583	MBSFIHXGCSJSQZ-YDLSIGKMSA-N	547.718	3.594	0	40	KHAB	
Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	103055150	VFRRNDBMPJIRTG-GOSISDBHSA-N	531.034	3.862	0	40	KHAB	
O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1cccc(S(=O)(=O)N2CCCC2)c1	104533206	WEGRKYJKMMANOE-TWVWUCKLSA-N	525.465	3.687	0	40	KHAB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](CC(=O)O)C[C@@]5(O)[C@@H]4CC[C@@H]3C2)O[C@H](C)[C@@H]1O	118918276	KDOFJEYFCOARTO-NCFPROHYSA-N	576.727	3.840	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O	140054111	LZQZGIPUJUUSBV-UHFFFAOYSA-N	531.656	3.600	0	40	KHAB	
Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)n1	222838353	MOQJJTFCDWPEMQ-UHFFFAOYSA-N	516.432	3.508	0	40	KHAB	
C[C@@H](C(=O)NCc1ccncc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222876844	IORLAAUEIBZSDQ-QFIPXVFZSA-N	552.672	3.672	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223144271	OMTQFWMEFUYNGO-QHCPKHFHSA-N	502.036	3.667	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223234003	KEUJJTMPSSEOSX-FQEVSTJZSA-N	566.120	3.991	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223467780	YDRIGVULAKGVCA-MHZLTWQESA-N	539.673	3.985	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	223477512	OGSFZBWRXMGMTB-AREMUKBSSA-N	523.655	3.841	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223532474	GGWQVRCLEIJFKR-SANMLTNESA-N	619.557	3.977	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223718651	ADNYBRQJIOPQBE-HSZRJFAPSA-N	533.691	3.502	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	224088887	HAFAYYGEILFKCW-HXUWFJFHSA-N	508.084	3.791	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C	224123325	XAKBAESJXSXLBQ-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224343376	HWEBCTAOJSZDKX-HHHXNRCGSA-N	555.672	3.767	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NCC(C)C)c1	224439983	SUOONIYKBWWOTG-QHCPKHFHSA-N	595.718	3.851	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224465166	JNQDERBMAPDZFS-OAQYLSRUSA-N	547.480	3.689	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224617423	WFZSWBJTEKHXIC-QHCPKHFHSA-N	503.640	3.500	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224646726	PKKIOIJPOCOVOU-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224758670	XUNFLGOXLBWKIK-JOCHJYFZSA-N	530.037	3.964	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225330176	AGVLXPJFARYDBV-FQEVSTJZSA-N	540.469	3.862	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225469376	LZLISNGLEFPVKC-XMSQKQJNSA-N	538.508	3.937	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	225555798	VJATYMREARROMU-HHHXNRCGSA-N	521.683	3.764	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	225688431	YHUSGYRBHDGOBU-QGZVFWFLSA-N	514.475	3.744	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CN(CCc3ccccc3)S(=O)(=O)c3ccccc3)c2)n1	226078805	FRLMWBXVMXDELT-UHFFFAOYSA-N	502.596	3.617	0	40	KHAB	
CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)CC1	257217166	CXUSBWZWPQSXFQ-RUZDIDTESA-N	542.048	3.632	0	40	KHAB	
COc1ccc(CCN(CC(=O)O)C(=O)[C@H]2OCC(=O)N(Cc3cccc(Cl)c3)[C@@H]2c2ccccc2)cc1	257270594	MUWINQQMPOVYLQ-IZLXSDGUSA-N	537.012	3.973	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCc2cccnc2)cc1	260717074	HXSHGOMUVNZJCH-WJOKGBTCSA-N	600.741	3.808	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408688927	RICSYHMWIAFEIX-CYELZPNWSA-N	537.410	3.658	0	40	KHAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)cc1Cl	408712587	XSSXPUQLSCTTEP-INIZCTEOSA-N	538.047	3.943	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC(C)C)c(=O)n2[C@H]1c1ccc(C)cc1	408835528	XRTLORPZCAALQY-FCKOQQNDSA-N	506.624	3.903	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC(=O)OC)c(Br)c4)c(=O)n32)cc1OCC	408934688	MEVPKMAJTDFOEE-QJWUKVPRSA-N	665.946	3.783	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC(=O)O)c(I)c4)c(=O)n32)cc1OCC	408943951	ZTVOWJJPJNTZDX-WNOXZJQASA-N	743.370	3.646	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	409155493	QDCVUYCSDYOKIC-RQLGBQGVSA-N	544.576	3.807	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc(Cl)c1O	409205940	RMSJNIZVYIXPSG-UNOMPAQXSA-N	503.964	3.566	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	409270553	HGDCGEJOMCMZDG-JRXNCPAPSA-N	608.698	3.667	0	40	KHAB	
CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409386406	FGUJWILQBKQOMF-MYXKAAJQSA-N	566.079	3.977	0	40	KHAB	
COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(Br)c(OC)c1OC	1747622	CCXRJEUCAUOMGC-UHFFFAOYSA-N	528.406	3.985	0	40	KHAB	
COc1ccc(C(=O)OCC(=O)Nc2nc(-c3c(C)cc(C)cc3C)cs2)cc1S(=O)(=O)N1CCOCC1	2644903	SPNDXTRCIXXXKK-UHFFFAOYSA-N	559.666	3.560	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)NCC2CCCCC2)nc2ccccc2c1=O	3304877	VRVXKYBVRZNGCA-UHFFFAOYSA-N	528.700	3.733	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc2)cc1	3332220	AGIANWQMUULZDM-UHFFFAOYSA-N	506.414	3.755	0	40	KHAB	
CC(C)[C@H](NC(=O)[C@H](CCCCN)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)O	5706725	QOERQYGLLGWDIN-GOTSBHOMSA-N	513.591	3.685	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC1CCCCC1)c1cccs1	6600093	YYBXHASAQDPTAH-QHCPKHFHSA-N	514.652	3.748	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(F)c2)c1	9193570	JGCIJPXQZPRVCQ-WNCULLNHSA-N	517.561	3.649	0	40	KHAB	
CCOCCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC(C)(C)C)c1cccc(OC)c1OC	12491618	NVXGEVJUXQXWEU-XMMPIXPASA-N	532.638	3.630	0	40	KHAB	
CS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1	12534581	HFBKLNUMBAHGEB-UHFFFAOYSA-N	508.581	3.797	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)Nc1ccccc1OC(F)F	12653283	YUNUFALXMYRYBR-UHFFFAOYSA-N	512.531	3.657	0	40	KHAB	
Cc1cc(C)c2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2c1	20079665	MQDGFHGSIKLMML-QDPGVEIFSA-N	527.673	3.839	0	40	KHAB	
CCOc1ccccc1CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	20461090	YFBLGXZEONYYHF-UHFFFAOYSA-N	500.548	3.507	0	40	KHAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccc(F)cc1	22838928	WCYROWFQKKDZFL-CLJLJLNGSA-N	514.601	3.939	0	40	KHAB	
Cc1cc(-n2c(=O)c3cc4c(=O)n(-c5ccc(I)c(C)c5)c(=O)c4cc3c2=O)ccc1I	33355250	SYSOKSFGTYTOKS-UHFFFAOYSA-N	648.194	3.717	0	40	KHAB	
COc1ccccc1NC(=O)Cn1c(C)cc(C)c(S(=O)(=O)c2ccc(Br)cc2)c1=O	35396831	RYSHZBPZCLDFMO-UHFFFAOYSA-N	505.390	3.708	0	40	KHAB	
Cc1cccc(C)c1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	59671367	MQJFDSSOKLYANA-SJLPKXTDSA-N	526.453	3.919	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)c2ccc(C)cc2)cc1	59853225	JOQFTHBCQBAXLL-UHFFFAOYSA-N	561.682	3.533	0	40	KHAB	
C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1)c1ccccc1	70687569	AXGXCIZIBKOWSW-ZBLYBZFDSA-N	575.710	3.836	0	40	KHAB	biogenic
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC	100308130	KNTVTFKUVWXTAH-KKGHXWGNSA-N	628.703	3.895	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)cc1	100980473	ZQYUWZJPEHNUIP-LAJGZZDBSA-N	536.540	3.810	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Br)cc1)[C@@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	101507554	FIMSKMZGLJXZTH-PHBCIFJZSA-N	553.416	3.989	0	40	KHAB	
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1)N1CCN(c2ccccc2)CC1	103067124	SMVTXCQSKXTDBZ-UHFFFAOYSA-N	596.779	3.522	0	40	KHAB	
CCOc1ccc(NC(=O)CN2C(=O)NC(c3ccc(OC)cc3)(c3ccc(OC)cc3)C2=O)cc1OCC	103136700	SDZIMNUKCAENKB-UHFFFAOYSA-N	533.581	3.935	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	103862819	LXEBLLRQRBVQEE-HCWVEKLQSA-N	526.614	3.953	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC)c(=O)n2[C@@H]1c1cccc(OC)c1	105239452	TYEGHVDXKRNSTN-VLOXRPPESA-N	543.439	3.578	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCN(c4ccccc4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108449264	WCXUPSIKAZMNQJ-SANMLTNESA-N	586.689	3.624	0	40	KHAB	biogenic
COc1ccc(CCNc2ccc(S(=O)(=O)NCCc3ccc(OC)c(OC)c3)cc2C(=O)O)cc1	217623725	ZXAZPCOFWSRLOP-UHFFFAOYSA-N	514.600	3.586	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222480994	UKZWBAZGQSZKAL-JOCHJYFZSA-N	585.508	3.698	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222654111	RGLPHNKNABRCNB-ZDUSSCGKSA-N	536.865	3.585	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)(C)C)cc1	222770795	ITPZIQZIYIZFTD-QFIPXVFZSA-N	516.708	3.557	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1	222959697	BDIQWNGOUFVKQJ-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
O=C(NCCCO)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223311554	ZKCVPEWTZUUUIB-PMERELPUSA-N	563.720	3.672	0	40	KHAB	
Cc1cc(C)cc(N(CCCC(=O)NCc2nc(-c3cccc(Br)c3)no2)S(C)(=O)=O)c1	223357847	PINGZYMCOADODH-UHFFFAOYSA-N	521.437	3.979	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223817282	JKTQKBWWGUYQBB-QGZVFWFLSA-N	510.031	3.721	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223916900	KTNMLQXQTAQDDP-GOSISDBHSA-N	582.517	3.668	0	40	KHAB	
O=S(=O)(Cc1ccc(Cl)c(Cl)c1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224387937	SVZXQYOLUIKKEC-UHFFFAOYSA-N	507.461	3.666	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224576213	OLFNKZXJQRIMPA-AREMUKBSSA-N	643.759	3.868	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224681823	AKEHHEWQXLYBER-IBGZPJMESA-N	503.640	3.630	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224756394	WRUZFGXIWSCVGX-DEOSSOPVSA-N	505.656	3.734	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224906781	YEZMFZXNPZLVEA-XMMPIXPASA-N	535.682	3.960	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225266755	TWOZRYMSEWYLSX-IAGOWNOFSA-N	572.511	3.863	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)c2ccccc2)cc1	225462779	XKZHOCBLLXRNBK-QFIPXVFZSA-N	523.655	3.832	0	40	KHAB	
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c(C)n1-n1cnnc1	225607929	BWDWYKULQQGQTH-BJKOFHAPSA-N	504.595	3.543	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1Cl	408604193	LJJODFIFVOKSAN-UHFFFAOYSA-N	558.056	3.901	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(C)c(C)c2)cc1	409027315	HHRAOFJFSZICFE-UHFFFAOYSA-N	535.666	3.880	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409090527	NRVQTVXLRCCSDR-YJADQXIJSA-N	557.466	3.968	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409101377	BMTAVDWFGGKQGG-XSZPGNIMSA-N	537.707	3.843	0	40	KHAB	
COC(=O)COc1c(I)cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1I	409393682	RZCLIECGHAYQAN-IUXPMGMMSA-N	646.244	3.835	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O[C@@H](C)C(=O)OC)c(Br)c3Br)C2=O)o1	409400762	QRHNLJKCJVFARM-BNDQCTAISA-N	616.215	3.633	0	40	KHAB	
CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)NS(=O)(=O)c1cccc(Br)c1	585265332	JFZVLFCZHADGQO-UHFFFAOYSA-N	515.433	3.873	0	40	KHAB	
CCn1c(=O)n(CC)c2cc(CN3CCC(N=c4nc[nH]c5sc(C(=O)N6CCCC6)c(C)c45)CC3)ccc21	585293449	HOECGXYTCFFFSC-UHFFFAOYSA-N	547.729	3.890	0	40	KHAB	
Cc1nc2ccccn2c1CC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](CC(C)C)NC(=O)C1	1848441807	HPVJNKYYGLISOT-QFIPXVFZSA-N	554.091	3.801	0	40	KHAB	
Cc1ccc(NC(=O)CN2CC[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)cc1	2037879293	LPINSQLHWMZECC-WIIGKZCBSA-N	558.723	3.615	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2\N=C(c3ccc(OC)cc3)OC2=O)cc1OC	623293	KUTZJNLAUMZCEW-YVLHZVERSA-N	537.306	3.595	0	40	KHAB	
CC(=O)c1cccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1	919557	KEUMOTVXSOOWHK-UHFFFAOYSA-N	510.593	3.955	0	40	KHAB	
CCOc1ccccc1NC(=O)c1c(C(=O)Nc2ccc(C(=O)OC)cc2)sc2nc(C)cc(=O)n12	1906974	GSJVNFRSUWYTHP-UHFFFAOYSA-N	506.540	3.754	0	40	KHAB	
COc1ccc(OC)c(-n2c(CNC(=O)c3cccs3)nnc2SCC(=O)N2CCc3ccccc32)c1	3632535	KMTSHPLDNSDDEP-UHFFFAOYSA-N	535.651	3.957	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1	6601316	LZDGIJOZPZQWHX-QFIPXVFZSA-N	513.664	3.798	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCc1ccccc1)c1cc(OC)c(OC)c(OC)c1	6631385	GCJLVOPFVKZVKS-SANMLTNESA-N	619.700	3.953	0	40	KHAB	
O=C(Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	12564548	PVGLDHJKEBAUOW-UHFFFAOYSA-N	523.080	3.933	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)sc2c1CCCC2	14153486	CJYQGWNZZXXMRL-UHFFFAOYSA-N	515.451	3.889	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2ccccc2OC)CC1	20080385	YMBNKIATNMGEDQ-RUZDIDTESA-N	517.634	3.589	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1cccc(C)c1	25767229	ISQLONWIEAKLNE-UHFFFAOYSA-N	507.656	3.852	0	40	KHAB	
CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)cc1	59522808	NLXCRAUGERDXIY-UHFFFAOYSA-N	537.689	3.574	0	40	KHAB	
O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)N1CCN(Cc2cccnc2)CC1	85876197	QOEKAKSPTOJGPN-UHFFFAOYSA-N	518.621	3.704	0	40	KHAB	biogenic
COc1ccc(CCNC(=O)Cn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)cc1OC	96116411	YJBVJPQWONPRMX-UHFFFAOYSA-N	508.578	3.950	0	40	KHAB	biogenic
CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1	97995448	LENCEFCQRSFUSM-MHZLTWQESA-N	623.776	3.570	0	40	KHAB	
COc1ccc(CNC(=O)CCCn2c(SCC(=O)NCc3ccccc3)nc3cc4c(cc3c2=O)OCO4)cc1	102755551	UNWYDSVJACUGJK-UHFFFAOYSA-N	574.659	3.639	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	102779222	OLXZEAZGVOQUOE-JUTHHCEFSA-N	603.491	3.595	0	40	KHAB	
O=C(NC(=S)Nc1nc(-c2cccc(Br)c2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	102929516	QUXMTDZHFLWLKX-UHFFFAOYSA-N	567.512	3.720	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@H]1C	103133383	KOLKXGMDYPZNQL-XXBNENTESA-N	586.740	3.852	0	40	KHAB	
COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)cc2)cc1	104146976	QTSNBFGIOSIGNJ-UHFFFAOYSA-N	534.638	3.802	0	40	KHAB	
NC(=O)c1c(NC(=O)c2cc(I)ccc2I)sc2c1CCC2	109570752	ZYLQDDOZSZEWPN-UHFFFAOYSA-N	538.148	3.797	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(=O)(=O)c2ccccc2)cc1	216128885	YLRWXWIHDMDDJJ-UHFFFAOYSA-N	561.682	3.615	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	216129968	IZBZMYIYVCPWGC-UHFFFAOYSA-N	549.646	3.663	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	222409853	GFZKPNSJFHEOJU-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1	222800414	STEPPFJCWZJZRT-LJQANCHMSA-N	560.072	3.716	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC[C@H]2CCCO2)cc1	223020775	IZMDIJYBVDOHDH-DGPALRBDSA-N	577.747	3.853	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223106653	SUMZRNCZOHXJBR-IAGOWNOFSA-N	542.471	3.686	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223228093	NSEQNQKRUDEBJD-IAGOWNOFSA-N	542.471	3.686	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	223235498	JBNHHBYBHVLDIX-NRFANRHFSA-N	512.047	3.887	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223331188	MLGZXBQEWKLBFK-QFIPXVFZSA-N	524.083	3.837	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1	224027851	DNDVSBIXJWUZMT-QFIPXVFZSA-N	553.681	3.843	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224370798	QODLTNJUIOUJKL-FQEVSTJZSA-N	518.438	3.842	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224770245	WPMLAPJILXCYLN-RUZDIDTESA-N	535.682	3.960	0	40	KHAB	
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1ccccc1CN1CCCCC1	224823511	LRWKJVGZLQZXHL-UHFFFAOYSA-N	535.666	3.955	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224953701	LDPHUPZXXXINGL-QFIPXVFZSA-N	538.110	3.737	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1	225197091	XUXSNMXIJBPSQV-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225519062	LGMLNWFUFRAKSO-MHZLTWQESA-N	521.683	3.927	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)C4CCN(S(=O)(=O)c5cc(OC)ccc5OC)CC4)cc32)cc1	226078448	MPSXFHHORIVGFE-UHFFFAOYSA-N	579.675	3.955	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260757710	RRBKHJHDLUPRSD-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cccc(C)c3C)Oc3ccc(C)cc32)cc1	260932839	NEIPWUFJKWECBF-AREMUKBSSA-N	510.612	3.772	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	261049395	ZTIMFJYYEANHLI-MOPGFXCFSA-N	538.508	3.856	0	40	KHAB	
COc1ccc(C(=O)[C@H](C)OC(=O)[C@@H](CC(N)=O)N2C(=O)[C@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1	408649453	DMCHCGUTAZESSE-QCWJZULKSA-N	621.473	3.647	0	40	KHAB	
CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)cc1	408660602	USYVLONVMUFQGP-CQSZACIVSA-N	523.767	3.814	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1OC	408680868	SAUQEDUEWMJNNY-UHFFFAOYSA-N	565.692	3.857	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408863693	QBCGBVHLIBITFU-FJWZAKCXSA-N	600.491	3.873	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c2=O)=N1	409021795	YXAQBAZVKYLLSA-BLJGQIRFSA-N	615.502	3.813	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409041785	VQLDGYDZSNKFOU-TWBUYNNTSA-N	738.009	3.717	0	40	KHAB	
CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1	409069203	LYCNNPUKRKHPGY-SXOMAYOGSA-O	501.607	3.566	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409122818	CBLZVALQIAPVMG-UHFFFAOYSA-N	514.600	3.575	0	40	KHAB	
CC1(C)CCc2c(cc(OCC(=O)NCCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c3c4c(c(=O)oc23)CCCC4)O1	524729061	BAZSRMNLTKOBHQ-RTWAWAEBSA-N	573.690	3.551	0	40	KHAB	biogenic
COc1cc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)ccc1OCCCn1ccnc1	585270977	DXGMBRSVZGHIKQ-AREMUKBSSA-N	502.011	3.657	0	40	KHAB	
COc1cc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCCn1ccnc1C	585274198	XJKQZIJXYJMBDL-MHZLTWQESA-N	516.038	3.965	0	40	KHAB	
CC(C)CC(=O)N1CCCN(C)CCN(C(=O)CC2CCN(c3cccnn3)CC2)Cc2ccccc21	643555131	UOWAECFIILRTMH-UHFFFAOYSA-N	506.695	3.827	0	40	KHAB	
CNC(=O)C12CCCCN(C(=O)c3ccc4[nH]ccc4c3)CCOc3ccccc3C(=O)N(CC1)CC2	643574135	DUZNLVVHPGUBSP-UHFFFAOYSA-N	502.615	3.841	0	40	KHAB	
Cc1ccc(CC(=O)N2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)cc1	1615109059	XFPLJLBSEMJTQK-SSBOKUKZSA-N	543.708	3.745	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(Cc2ccc(C)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	1373902	XVBBEWZAHBDQBE-UHFFFAOYSA-N	538.608	3.854	0	40	KHAB	
Nc1ccc(S(=O)(=O)c2ccc(NCNc3ccc(S(=O)(=O)c4ccc(N)cc4)cc3)cc2)cc1	1666226	VADVTIFAQQSRHF-UHFFFAOYSA-N	508.625	3.998	0	40	KHAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)c2C(=O)NC)C1	2725229	IYJLMCLLDDANHC-IAGOWNOFSA-N	562.714	3.541	0	40	KHAB	
Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1	3357768	GNIRJDOKLRDDOJ-UHFFFAOYSA-N	504.656	3.746	0	40	KHAB	
COc1ccc(C(OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	4014620	UBTJZUKVKGZHAD-HZFUHODCSA-N	544.604	3.519	0	40	KHAB	
COc1cc(NC(=O)COC(=O)CC2(CC3=Nc4ccccc4S(=O)(=O)N3)CCCC2)cc(OC)c1	9529620	CLSVXLRXVJDDHK-UHFFFAOYSA-N	515.588	3.548	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccc(F)cc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21	12481312	XSQIBUWVSONJEM-YWEHKCAJSA-N	515.589	3.678	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1	12702560	PYHLNQDHNRJMIT-RSXGOPAZSA-N	520.609	3.595	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	13030867	XHHANSFDTQKLGA-HHHXNRCGSA-N	514.586	3.534	0	40	KHAB	
Cc1[nH]nc2c1[C@@H](c1cnn(C)c1)c1c(ncn3nc(-c4ccnn4COc4ccc(Cl)cc4)nc13)O2	22839325	KZGXDKPRNUSSBN-LJQANCHMSA-N	514.937	3.729	0	40	KHAB	
COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)c1ccccc1Br	41089525	GMRNOSSKJGSEGH-UHFFFAOYSA-N	512.316	3.976	0	40	KHAB	
COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)c1	57328235	IWZZIIMIKDXCCM-UHFFFAOYSA-N	522.421	3.516	0	40	KHAB	
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1	97980064	UUCORJSBPNZCFV-BUHFOSPRSA-N	528.608	3.664	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1	100307112	UJSYMKCEAZQHFK-DBLMTGOPSA-N	586.666	3.970	0	40	KHAB	
CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)[C@@H](C(=O)NC[C@H]1CCCO1)c1sccc1C)OCO2	100335960	VQDYULPGHARSDC-XHCCPWGMSA-N	575.647	3.802	0	40	KHAB	
C[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC(=O)Nc3ccccc3)Cc3ccco3)cc2)C1	100380688	GVYVKIAHPAYXAM-FQEVSTJZSA-N	531.656	3.530	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1	100618240	CMQCYPWLAYCXQM-FNGUVFISSA-N	590.439	3.507	0	40	KHAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@@H](C)n4nc(C(F)(F)F)c(Cl)c4C4CC4)[C@H]3SC2)s1	100991046	KQALXJNXEZKZFR-ZPEWRENVSA-N	609.077	3.685	0	40	KHAB	
O=C1COc2ccc(-c3cs/c(=N/c4cc(S(=O)(=O)N5CCOCC5)ccc4Cl)n3C3CC3)cc2N1	102931622	MXWGLKSVSSZDKO-SOYKGTTHSA-N	547.058	3.789	0	40	KHAB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(OC)c(S(=O)(=O)N(C)Cc4ccccc4)c3)C2=O)cc1	103037721	QARYMARPMYYCFS-KOEQRZSOSA-N	595.699	3.991	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	103790215	DWEWCPIDJXNOGG-LMSRTUJASA-N	534.634	3.856	0	40	KHAB	
CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cccc1OC	104007383	LTTAGIDSAVUDBS-MKWGYRPRSA-N	565.692	3.528	0	40	KHAB	
N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	150340230	YQUHACPEXSVYDL-HECCNADXSA-N	753.900	3.551	0	40	KHAB	
CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	150398037	BDLARIQIBCQXJC-QAXCHELISA-N	650.736	3.747	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	215926213	JFKQKECUNCIJGU-SFHVURJKSA-N	590.551	3.967	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	215997988	VCEIDSGFIJGQSC-QGZVFWFLSA-N	584.507	3.765	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222395147	AAMURHUAOPXCHP-HSZRJFAPSA-N	531.675	3.602	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222584676	BXTCEQKRRMYVSQ-SANMLTNESA-N	525.646	3.613	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	222943559	VVARTYQGQWUGBP-FQEVSTJZSA-N	557.644	3.592	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223239655	DURMEMBLPKWWGY-MHZLTWQESA-N	521.683	3.846	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223288025	KAAODKCHPBDJJA-AREMUKBSSA-N	588.126	3.899	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223430132	YATKBAUGRMFYLJ-HSZRJFAPSA-N	519.639	3.516	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223435554	XAHCBDQJXYEIJU-HSZRJFAPSA-N	534.698	3.777	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223692124	YMICIGODEDPLNZ-JOCHJYFZSA-N	517.692	3.534	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224306289	GULCZUYMYVGVIP-OAQYLSRUSA-N	512.047	3.969	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224681969	ZEQLSJCDMPFPEC-KRWDZBQOSA-N	510.031	3.721	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224694071	PNVWWAFYBDMJER-SFHVURJKSA-N	582.517	3.666	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225630322	OROOLHFOHAOAAB-AUSIDOKSSA-N	566.120	3.989	0	40	KHAB	
C[C@@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCOCC3)n2)C1	226000773	YRPXITLCCHDLGG-NHCUHLMSSA-N	542.725	3.969	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	226012588	LMPYCUFSTYVJQW-UHFFFAOYSA-N	567.664	3.711	0	40	KHAB	
CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)N3CCC[C@H]3C(=O)O)S2)cc1	252498416	RBOUEFLRNOSMPT-KMDXXIMOSA-N	534.638	3.872	0	40	KHAB	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3[C@@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)C2)C1	253618062	OGWKCGZFUXNPDA-PENDIAAXSA-N	824.972	3.518	0	40	KHAB	
Cc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C	260717116	FJNMROOHOCRKMD-OAQYLSRUSA-N	505.656	3.931	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260864245	AASLGDOEFOCRAM-HOTGVXAUSA-N	558.484	3.820	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	261048481	ZSCXSSSOIUPCJP-YKSBVNFPSA-N	517.692	3.746	0	40	KHAB	
O=C(COc1ccc(N2C[C@H](C(=O)NCCCn3ccnc3)CC2=O)cc1)Nc1ccc(Cl)c(Cl)c1	408578217	KGFZWBPDULYRTH-QGZVFWFLSA-N	530.412	3.767	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc(C(=O)OC)c1	408622838	WDJIAFNEVQGJHL-UHFFFAOYSA-N	577.011	3.764	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	408760065	QVCDJIWJRLDXHZ-QPWQWLJXSA-N	554.624	3.870	0	40	KHAB	
CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1	408768186	USBHNMJBSZKXQU-FQWZWQHVSA-N	583.666	3.824	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(Cl)c1Cl	408905975	BOMALEDZAIKDOO-UHFFFAOYSA-N	520.460	3.573	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1	408955770	QSTXJLWARQQZKE-RLFCKUQXSA-N	629.529	3.900	0	40	KHAB	
CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2cc(I)c(OCC)c(OC)c2)C1=O	409009477	AHYOUXUEHXDXKV-ADVUTCEVSA-N	505.330	3.686	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409079310	KUDRFCHJCQPZSF-KEBMYNNESA-N	547.427	3.561	0	40	KHAB	
CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1I	409218678	XFXSNQMTFNFCIL-CXUHLZMHSA-N	635.171	3.965	0	40	KHAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)c(Cl)c3)n2C)cc1	409345830	LPGZBAOZAPSHBM-UHFFFAOYSA-N	524.828	3.900	0	40	KHAB	
C[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(C(=O)c3ccc(Cl)c(N4CCOCC4)c3)CC2)C(=O)N1	643560969	QKHKQTLHTRCVSW-JOCHJYFZSA-N	583.129	3.896	0	40	KHAB	
Cc1nn(C[C@H](O)COc2ccc(OC[C@@H](O)Cn3nc(C)c(Br)c3C)cc2)c(C)c1Br	827985	BHMXWPKGUYHTGK-ROUUACIJSA-N	572.298	3.718	0	40	KHAB	
COc1cc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc(C)cc3)n2)cc(OC)c1OC	1372792	LVUJJFJDLIAVGO-UHFFFAOYSA-N	502.531	3.565	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	2049436	WVKNSXSHCHVBBD-DJAVKIJBSA-N	500.020	3.891	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccc(Cl)cc1	6487796	KIDGAZZFPGRGOA-OBXYEHHASA-N	533.831	3.920	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1	6601268	ITVKWMPXJBDOSE-NRFANRHFSA-N	509.632	3.834	0	40	KHAB	
CN(Cc1ccccc1)C(=O)C1CCN(C(=O)[C@@H](C(=O)c2ccccc2)n2cc(Cl)ccc2=O)CC1	12463480	XDGLIGSGSJVAPA-RUZDIDTESA-N	506.002	3.823	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC(=O)NCc4ccccc4)o3)cc2)cc1	12485248	VXVBNKZGIZWOGY-UHFFFAOYSA-N	510.597	3.955	0	40	KHAB	
Cc1cc(C)cc(C(=O)/C=c2\s/c(=C/c3ccc(Cl)cc3)c(=O)n2CC(=O)N2CCC(C)CC2)c1	12636231	WPYWKTAFNLGABY-ZGVJHQRSSA-N	509.071	3.931	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)o1	12703825	HOPGUJUMACLWMU-VWLOTQADSA-N	502.575	3.972	0	40	KHAB	
CCN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2)[C@H]1CCS(=O)(=O)C1	13526076	OIBJESGURUBHOT-UMADGWCESA-N	510.637	3.976	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1	19941241	UHXVEMSRZRRKND-JCYUZIAUSA-N	508.015	3.647	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)N1CCN(Cc2ccccc2)CC1)OCO3	20081098	GCUWTVCHZDTOIM-HHHXNRCGSA-N	527.629	3.656	0	40	KHAB	
Cc1ccccc1C(=O)N[C@@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	43751629	HRQHMEOMFFUNQM-MDOVXXIYSA-N	513.878	3.577	0	40	KHAB	biogenic
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	60028702	JRJUKVZTBGWYHG-UHFFFAOYSA-N	614.584	3.813	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cc(C(F)(F)F)ccc1Cl	60060676	YSBLLILYIPCQEZ-UHFFFAOYSA-N	562.979	3.959	0	40	KHAB	
O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2	70706175	IWQPULVMROQYLD-AKKJASCUSA-N	554.990	3.713	0	40	KHAB	biogenic
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1	98044646	MQSCHJNITLGPQE-UHFFFAOYSA-N	573.958	3.943	0	40	KHAB	
COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2[C@@H](C)CCC[C@H]2C)cc1	102972961	RSWLNSOWPNMMJM-GASCZTMLSA-N	545.477	3.988	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1C	103012691	ZCCQDDXRTQOWDS-UHFFFAOYSA-N	529.640	3.841	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@@H]1C	103133391	KOLKXGMDYPZNQL-WMZHIEFXSA-N	586.740	3.852	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223185565	QIBQRPGABONCNK-RTBURBONSA-N	538.508	3.710	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	223514656	RXXYUWDGFSWMMN-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223600532	WVZHFUAXNSTJAT-JOCHJYFZSA-N	524.083	3.837	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223893154	NXWPRCRSOJJRHW-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	224221159	CEZWGROYAHQIGL-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
Cc1ccc(CN(c2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)S(C)(=O)=O)cc1	224295272	MDVPRWREBQVRAU-UHFFFAOYSA-N	571.721	3.555	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224382125	ZJXFJYFQENRICZ-QHCPKHFHSA-N	507.603	3.597	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224544618	XZOLOPCKNQTBJY-RUZDIDTESA-N	529.703	3.944	0	40	KHAB	
O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCc1cccc(CN2CCOCC2)c1	224708988	BFCAENLTLUPHEM-UHFFFAOYSA-N	514.047	3.684	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224727804	WYTQCBBRPQDUKQ-JOCHJYFZSA-N	552.093	3.804	0	40	KHAB	
Cc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1	224829943	RZWARYXDJCLGES-MHZLTWQESA-N	559.688	3.838	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2ccc(C)cc2)cc1OC	225030546	OUJDFYRVMNKDFX-UHFFFAOYSA-N	527.624	3.760	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225067862	JZFBNGUBQASPLX-RTBURBONSA-N	538.508	3.856	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225086263	IFGBORBPUUTSCP-FGZHOGPDSA-N	517.692	3.882	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225221829	PHEKEEFYBBJRCS-HSZRJFAPSA-N	566.120	3.991	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225374754	WJOAUSKFJHNBFO-RUZDIDTESA-N	539.698	3.910	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225567321	LZICTZCOOZKRPI-JTHBVZDNSA-N	517.692	3.800	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc3)c2)n1	226067038	LPOQZLHNXVNLBW-UHFFFAOYSA-N	506.559	3.714	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1	256055361	DEIVEAJYDCPKIU-HMAPJEAMSA-N	606.458	3.717	0	40	KHAB	
COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@H](Cc4ccc(O)cc4)NC(C)=O)CC[C@@H]3O[C@H]21	257284297	PCCFYYZLXHXPAK-BABDSMTDSA-N	508.615	3.614	0	40	KHAB	
CC1(C)O[C@@](C)([C@@H]2CC3(CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)CO2)CC[C@@H]1O	257340648	ZHAVDPKRDCZJLN-IRFCIJBXSA-N	502.471	3.718	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	260749072	BUDWDMIURHMKIE-HHHXNRCGSA-N	521.683	3.710	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260870798	FGPNAJFPVPROFD-HXUWFJFHSA-N	521.655	3.570	0	40	KHAB	
CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)CC2=O)cc1	408637026	FMSVIUIAIOWMJB-QFIPXVFZSA-N	565.600	3.718	0	40	KHAB	
CCOC(=O)COc1cc(Br)c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408823442	FIXPCZCDDIFBJO-WCDDXEHASA-N	629.529	3.820	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)c(C(=O)O)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408870702	XCJCNVJFMPKUFF-ZMUHTPIZSA-N	532.405	3.825	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	408991470	XMPKEXXZPCSXMP-MGSPXPDISA-N	522.623	3.645	0	40	KHAB	
CCc1ccc(N2C(=O)/C(=C/c3cc(OC)c(O)cc3Br)N(CC(=O)OC)C2=S)cc1	409061940	KFFKGFJUPGGXCQ-MFOYZWKCSA-N	505.390	3.873	0	40	KHAB	
CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC	409102265	RKSMBDHYMLSUSN-XQNWCSQWSA-N	579.719	3.918	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(Cl)c1OCC(=O)OC	409149399	FEDSZZDCNSVAIA-HMAPJEAMSA-N	590.054	3.802	0	40	KHAB	
CCOc1ccc(NC(SCC(=O)Nc2ccc(F)c(Cl)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409378620	QLRXEGIZRUFRFL-UHFFFAOYSA-N	520.970	3.924	0	40	KHAB	
COc1ccccc1N(C)CCC(=O)N1CCOc2ccccc2Oc2ncccc2C(=O)N(C)CC1	643567165	TVZNIEAFRCXTAP-UHFFFAOYSA-N	504.587	3.702	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCC(OCCC)CC2)CCC(=O)N[C@@H](CC(C)C)C1=O	643585095	PTYMMZICOKNZNK-SVBPBHIXSA-N	586.774	3.535	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1ccc(CN2CCOCC2)o1	885715	YLBQXQSODNLQHT-LSYYVWMOSA-N	535.616	3.930	0	40	KHAB	
CS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)N3CCc4ccccc43)n2Cc2ccco2)cc1	930610	MEHWUXVZJZKGQZ-UHFFFAOYSA-N	509.613	3.639	0	40	KHAB	
COc1ccc(OC)c(-n2c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nc3ccccc3c2=O)c1	2654449	LPKVXOAAOJQHRY-UHFFFAOYSA-N	503.536	3.709	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	6227218	DSXDPPBBBMWODW-ZDGAQAAHSA-N	506.624	3.939	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	8438680	MTDAWIVGAOHLFQ-RISWYLRJSA-N	531.634	3.995	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1	12473558	SFQBCXDKLOSPBV-JOCHJYFZSA-N	525.606	3.727	0	40	KHAB	
CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)cc1	12482652	ZLFCQHWBIATCNR-HFZDXXHNSA-N	519.627	3.961	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)c(OC)c1)C(=O)OC	12891332	XSKNTWZNGHYQNJ-BBBIZMJLSA-N	500.592	3.966	0	40	KHAB	biogenic
Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)c1cccc(S(=O)(=O)N(C)C)c1	14077381	RCKMEQVYWFIETP-UHFFFAOYSA-N	508.021	3.952	0	40	KHAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)S(C)(=O)=O)cc1	59882908	LMORHHUYBPHGKM-SFHVURJKSA-N	547.655	3.606	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1	60060373	XZCQNKREOLWBHL-UHFFFAOYSA-N	573.697	3.720	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1C)C(=O)NCc1ccccn1	70712352	IWRXYTRFQLOPGG-WRGVRERRSA-N	570.646	3.506	0	40	KHAB	biogenic
Cc1ccc(Cl)cc1N1CCN(CCNC(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)CC1	97986867	YHAWHALSXLINSC-UHFFFAOYSA-N	584.124	3.925	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C/c3ccccc3OC(C)=O)c2=O)=N1	100231458	IJTOJJUJNQGHOR-KMBIYUNPSA-N	550.633	3.521	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc(C(F)(F)F)c1	100294089	ZOYDMBGXTDSPSO-IKNKZKHISA-N	567.586	3.602	0	40	KHAB	
Cc1cccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC2CCCCC2)c1C	100294621	RHWHPZIUMAVLTH-UNFLUOAUSA-N	541.670	3.590	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1cccc(OC)c1	100304064	QMTKUUQIYGXSFA-WTDOPDLHSA-N	556.640	3.961	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	100654852	ZARVDHDZNSYSNY-OXRZLYTFSA-N	550.862	3.873	0	40	KHAB	
C[C@@H]1CN(C(=O)[C@@]2(C)CC2(Br)Br)CCN1C(=O)[C@]1(C)CC1(Br)Br	102660819	ALRWZORIBKEKMU-WQAKAFBOSA-N	579.953	3.838	0	40	KHAB	
NC(=O)N[C@@H](CC(=O)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)c1cccc(Br)c1	103042719	LASYUDCLBJTXKT-DKFVHQPUSA-N	535.395	3.540	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Oc4ccccc4)cc3)S(C)(=O)=O)cc2)n1	215915502	SINFNTPSYAGTBZ-UHFFFAOYSA-N	567.649	3.783	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	222493347	IEZYHPLLRKLMPO-IBGZPJMESA-N	500.020	3.699	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	222516200	VHDGHCPAFJUJRK-SFHVURJKSA-N	518.010	3.838	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222928650	XJXLJNMMIBQDKX-SFHVURJKSA-N	502.036	3.667	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	223240827	LYDPLKGALVLSRN-QFIPXVFZSA-N	517.692	3.882	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223298562	CJFUGYZUNOFTKS-IBGZPJMESA-N	520.866	3.966	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223342038	JLOXQMPUDLAMIN-FQEVSTJZSA-N	500.448	3.621	0	40	KHAB	
CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223506248	ZPPUABZTYAKUHJ-WJOKGBTCSA-N	609.745	3.781	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223937399	GMSDONPCUCUHKE-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
Cc1cccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224163102	HVHQUADFGGXZKF-NRFANRHFSA-N	505.656	3.870	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	224358715	TWRXLBSBNPWELQ-VWLOTQADSA-N	571.671	3.982	0	40	KHAB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224410613	NNLXJILVAKELGQ-HSZRJFAPSA-N	592.567	3.908	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224576337	JWUVQTVLZGDZKJ-AREMUKBSSA-N	599.681	3.744	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224608864	BRFOEGODDKAHBK-XMMPIXPASA-N	501.693	3.957	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224935814	IVIUYGBIAMSWGP-KRWDZBQOSA-N	572.511	3.864	0	40	KHAB	
O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1	225006008	KJCSDUUSJPFTHU-XMMPIXPASA-N	514.003	3.772	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	225021886	SAKZEDGFJFXQLL-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225542553	BWJOZHAEHFNBKY-FDDCHVKYSA-N	509.619	3.761	0	40	KHAB	
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c(C)n1-n1cnnc1	225607904	BWDWYKULQQGQTH-RPWUZVMVSA-N	504.595	3.543	0	40	KHAB	
COC(=O)c1c(C)cc2c(c(C)c1=O)O[C@]1(C)CC[C@@H]3C(C)(C)OC(=O)C[C@H](OC(C)=O)[C@@]3(C)[C@H]1C2	257411693	DYUKFMAGTDRGEF-URVVRXOTSA-N	500.588	3.834	0	40	KHAB	biogenic,in-vitro
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	260787206	MCIDZMADMLRJSW-OAQYLSRUSA-N	503.665	3.573	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	261040245	YMUVHELEDRMOOE-OALUTQOASA-N	568.534	3.864	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2)cc2cc(Cl)ccc21	408581395	SVFHVKXDBLNZKN-KRWDZBQOSA-N	519.783	3.675	0	40	KHAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1C(=O)NC[C@H]1CCCO1	408617753	JCPPHENCKFZQBS-OAQYLSRUSA-N	511.575	3.569	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)cc1	408686483	SPSUEQJKWNVXIF-DHIUTWEWSA-N	504.539	3.895	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1C(=O)N1CCCCCC1	408693523	YNJUNMFOIRKULI-UHFFFAOYSA-N	522.627	3.837	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1OC	408695732	UKQKKZGSHVNLAH-HXUWFJFHSA-N	557.694	3.777	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccccc1C(=O)NCc1ccco1	408703958	WYJXYRVUYNUKIN-UHFFFAOYSA-N	511.600	3.891	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n2[C@H]1c1ccc(C)cc1	408824564	IGXYKXVITRRGTN-MRCZTLKWSA-N	543.439	3.583	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(I)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408834535	WLBFFNMFZOKCGK-RQLGBQGVSA-N	604.466	3.896	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4sccc4Br)c(=O)n32)cc1OCC	408937254	QEJTYTHQYQCBIS-DEWISIQVSA-N	549.468	3.640	0	40	KHAB	
CCOC(=O)COc1c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cccc1OC	409030597	DYBRKXCRSXFJKM-RBXKPUFLSA-N	624.712	3.545	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409078582	IXZFCBDBANSMBQ-RLGZEVEKSA-N	617.518	3.985	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccccc1OC	409104868	KJTBGGPRJTUDEV-YJADQXIJSA-N	556.482	3.580	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2ccc(O)c(Br)c2)C1=O)Nc1ccc(N2CCOCC2)cc1	409149328	BOSUSVXCQQWZAU-XDHOZWIPSA-N	518.389	3.666	0	40	KHAB	
O=C(CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O)Nc1cccc(C(=O)O)c1	409197728	NJSNXEIFMWXNJK-XDJZYPBNSA-N	531.362	3.722	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(Br)c1O	409198106	XEWDSIGSWZTADS-GIJQJNRQSA-N	535.372	4.000	0	40	KHAB	
COc1cc(C(=S)N2CCN(C)CC2)cc(I)c1OCC(=O)Nc1cccc(C)c1C	409259695	CQXWGHIIHYMHLD-UHFFFAOYSA-N	553.466	3.857	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Br)c1OCC(=O)OC	409403327	ZOZWIYSXOXGPBD-QPEQYQDCSA-N	616.215	3.635	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)c2ccc(F)cc2)cc1	409408434	CPYMMGBDCRCIDP-UHFFFAOYSA-N	544.557	3.632	0	40	KHAB	
CCCn1c(N)c(-c2nc(-c3cccs3)c(C(=O)c3[nH]c(C)c(C(C)=O)c3C)s2)c(=O)n(C)c1=O	2659388	YARKSGBTNVAGRC-UHFFFAOYSA-N	511.629	3.770	0	40	KHAB	
O=C(NC(=S)Nc1nc2c(s1)CSc1ccccc1-2)c1ccc(S(=O)(=O)N2CCOCC2)cc1	3206089	STBPABMUDAFMJK-UHFFFAOYSA-N	532.694	3.564	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c2ccccc12	8425531	SJVSIXCQMZTHDY-GVMLUORFSA-N	530.602	3.674	0	40	KHAB	
COc1ccc(CCNC(=O)/C(=C/c2cn(S(=O)(=O)N(C)C)c3ccccc23)NC(=O)c2ccccc2F)cc1OC	8766788	PIAXZMMDNUEMJY-BWAHOGKJSA-N	594.665	3.582	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2F)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N	12473420	POQBCSCGTYMHGO-OAQYLSRUSA-N	513.570	3.939	0	40	KHAB	
Cn1c(Cc2ccccc2Cl)nnc1[C@H](O)[C@@H](O)c1nnc(SCc2ccccc2Cl)n1C	15225574	LXXHJJXZPQMQAL-RTBURBONSA-N	505.431	3.901	0	40	KHAB	
COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)c(OC)c1	20009754	QGIJSMUNQDZHJX-FQEVSTJZSA-N	504.992	3.894	0	40	KHAB	
O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)N1CCC(N2CCCCC2)CC1	20378293	MTRZWUOHOWVESK-UHFFFAOYSA-N	512.658	3.696	0	40	KHAB	
COc1ccc(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	22535680	ZSQZPUKWQCSKCL-QGZVFWFLSA-N	502.564	3.924	0	40	KHAB	
Cc1cccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)Nc2nc3ccccc3s2)c1	97985088	SUZPRCNIYLBLCQ-UHFFFAOYSA-N	663.807	3.867	0	40	KHAB	
COc1ccc(CCN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1OC	100276509	YSPLEJPURMAVNX-SSEXGKCCSA-N	618.691	3.839	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1ccccc1OC	100746187	HGTIQWVEUSAMIN-LWUPDDLQSA-N	544.585	3.765	0	40	KHAB	
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCOc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(=O)OCC	100926351	JVCUGRMIMCFHOW-DQEYMECFSA-N	596.731	3.814	0	40	KHAB	
O=C1CCC(=O)N1C[C@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21	102138065	SNJBIZSBYRHXNY-CYBMUJFWSA-N	574.156	3.514	0	40	KHAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)CC2)cc1	103014354	UFOKIARAVKLAJL-UHFFFAOYSA-N	554.134	3.785	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CSc2ncnc3sc(C)c(C)c23)c1	103048520	RZWADYWYUNDCAT-UHFFFAOYSA-N	549.744	3.906	0	40	KHAB	
Cn1c(=O)c(C(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)c(N)n(Cc2ccccc2)c1=O	103064705	WCCQYSSXQUDWAE-UHFFFAOYSA-N	542.596	3.539	0	40	KHAB	
O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	103069197	NILRSBIEFKCBOY-UHFFFAOYSA-N	525.077	3.585	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4c(=O)n3Cc3ccc(F)cc3)CC2)cc1	103129408	UMYYBJIVLBUMMD-UHFFFAOYSA-N	566.680	3.518	0	40	KHAB	
O=C(N[C@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1cccc(Cl)c1	104150343	YKPQTAISBXOAFQ-BBEGDGIKSA-N	534.296	3.922	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C)ccc3C)S(=O)(=O)N(C)C)cc2)cc1	113490372	MEXFXMWUCAODCJ-UHFFFAOYSA-N	560.698	3.754	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1	215954208	KDPVIWGOLBQUOY-UHFFFAOYSA-N	596.525	3.978	0	40	KHAB	
O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	216008101	PAMKCGMMERDZBA-UHFFFAOYSA-N	522.608	3.963	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	222515256	GYJSVUAREFFXOX-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1	222589742	KSEZMBJOAZLABU-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222734430	CXBBJDNFFRBUBV-QHCPKHFHSA-N	574.486	3.914	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H](C)C(=O)NCCCOC(C)C)cc1	222953020	DDHZHFXEVOUYJB-DEOSSOPVSA-N	573.756	3.761	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223163058	QHVZGTXMOUFGBT-JOCHJYFZSA-N	531.675	3.684	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	223202662	UCGUGOQZZWJQRC-XMMPIXPASA-N	515.582	3.714	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	223440643	SQQCECYEUBDTKT-LJQANCHMSA-N	550.892	3.975	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223727942	OIFBDJHXJCJSMJ-VWLOTQADSA-N	515.676	3.687	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223746829	JKDXNAVRLQCICS-SANMLTNESA-N	602.551	4.000	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	223780249	GBZNXJDPYMZVHK-OAQYLSRUSA-N	511.619	3.883	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223849304	YHSLKGFXFDSAET-SFHVURJKSA-N	534.078	3.785	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223888237	LIQHIPFGVBTOEN-IBGZPJMESA-N	547.649	3.577	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1OC	224363525	HUBJPFVGPAMOCP-KRWDZBQOSA-N	574.527	3.966	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224661564	QLVZKYZYEHHMFC-NRFANRHFSA-N	569.655	3.734	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224714580	XNBLRVUJQWMNOV-FQEVSTJZSA-N	503.640	3.766	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225023105	DMEUHKOZVYXDCK-DEOSSOPVSA-N	521.630	3.987	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225117602	ZTWQRUMVTHMSTI-QFIPXVFZSA-N	585.508	3.699	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225547833	JNUMZCKMNAKEEF-GOSISDBHSA-N	512.047	3.967	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	225590853	FNFKPUHAIIIVIT-SFHVURJKSA-N	512.047	3.967	0	40	KHAB	
Cc1ccc(N2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NCc2ccccc2)c(C)c1	245230402	QRZADRCBMRTNFR-PWVMNMNYSA-N	527.646	3.653	0	40	KHAB	
COc1ccc(CN2CC(=O)N3CC[C@@H](CC(=O)NC4CC4)[C@@H](/C=C\COc4ccccc4C2)C3)cc1	253409112	ZLZRUEOYYMGMJR-GZFNGCIPSA-N	503.643	3.779	0	40	KHAB	
C/C(=C\CC[C@H](C)[C@@H]1C[C@H](O)[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C)C(=O)O	253500642	FRNXPIFXBYSDDB-BEUUVLBXSA-N	622.840	3.885	0	40	KHAB	biogenic,in-vitro
COc1ccc(-c2nc3sc(=Cc4ccc(OCc5ccccc5)c(OC)c4)c(=O)n3n2)cc1OC	254297013	XDQFVEWIPIHBNF-UHFFFAOYSA-N	501.564	3.971	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260912055	RANMBRIOSOAQCU-LJQANCHMSA-N	538.508	3.713	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260969474	MFWXYGZTESYMHZ-PMACEKPBSA-N	566.120	3.989	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	261074313	QDGBQGPCRHQMHU-MSOLQXFVSA-N	571.513	3.533	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1cc(C(F)(F)F)ccc1Cl	408657336	PCJKTFOHSWNZNY-LLVKDONJSA-N	518.275	3.687	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1	408688871	RGTAPZBZZSWJIV-OTLGMJNYSA-N	516.550	3.751	0	40	KHAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704965	WFZMDCBXQMUJBZ-MRXNPFEDSA-N	566.057	3.705	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)cc1	408922321	ZHXJOSGVCIIIQL-UHFFFAOYSA-N	538.047	3.863	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC	408986440	MAEXASDDVLQZMP-CALWQIHWSA-N	598.677	3.886	0	40	KHAB	
O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409065939	VGNSHXXMIJKIBB-UHFFFAOYSA-N	542.057	3.604	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cc(C)ccc4C)cc3)C2)cc1	409155850	DKUJAQAZQWYECC-JOCHJYFZSA-N	501.583	3.999	0	40	KHAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)NCCC3=CCCCC3)cc2)cc1OC	409204953	DPIVNOSBGSKEHZ-UHFFFAOYSA-N	502.633	3.610	0	40	KHAB	
CCOC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OCC	409249210	MVDJZEYEFRZQNN-VCHYOVAHSA-N	503.349	3.883	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)N1CCN(c2ccc(F)cc2)CC1	409264222	NWAPXXPFWCMEKV-UHFFFAOYSA-N	518.010	3.685	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N1CCN(Cc2ccccc2)CC1	409388501	DBFPHEDQZKZDSK-UHFFFAOYSA-N	500.020	3.864	0	40	KHAB	
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1	409412164	SKTAIHCWHNKMKX-UHFFFAOYSA-N	552.030	3.583	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2F)C(=O)Cn2nnc(-c3cccs3)n2)cc1	887685	XJXSMIFAADHLRU-ATIYNZHBSA-N	548.644	3.914	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccc3c(c2)OCO3)C(=O)c2cnccn2)cc1	931146	WQKBSDIVXCUQCQ-MHZLTWQESA-N	510.550	3.914	0	40	KHAB	
Cc1cc(N(C(=O)c2cnccn2)[C@H](C(=O)NCc2ccccc2)c2cccs2)ccc1-n1cnnn1	931203	ORHPCDAYDLKGMQ-DEOSSOPVSA-N	510.583	3.527	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccc(F)cc1	2174066	QZPXRRDGXKJUNP-FGSNJIQSSA-N	542.588	3.861	0	40	KHAB	
COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccc(I)cn1	2230988	NKIRHKCNAOJFOI-FARCUNLSSA-N	518.174	3.984	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)CSc2nc(O)c3cnn(-c4ccccc4)c3n2)c(C(=O)OCC)c1C	2717800	JUORAZXXNUJVSC-UHFFFAOYSA-N	541.611	3.975	0	40	KHAB	
C[C@@H]1C[C@@H](N(C(=O)CN2CCC(C(N)=O)CC2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1	10383904	WQHNYCWMAYSYBW-CJFMBICVSA-N	500.599	3.990	0	40	KHAB	
CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)Nc3ccc(OC)cc3OC)cc2)cc1	12540308	NSZNHODRPHYOQA-UHFFFAOYSA-N	514.556	3.699	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	13714476	HYEXAMOAWCYGOQ-NRFANRHFSA-N	514.069	3.698	0	40	KHAB	
COc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4OC)CC3)c(=O)[nH]c2c1	19940381	CQBNTFYZVLSIMM-SANMLTNESA-N	515.618	3.559	0	40	KHAB	
COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1OC	30848091	LGUAVNHOCBAWNP-INIZCTEOSA-N	525.465	3.886	0	40	KHAB	
COc1ccc(-c2cc(NC(=O)c3cc(-c4ccccc4)on3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1OC	80345598	AAPMFZIIWZRKDU-GOSISDBHSA-N	508.556	3.834	0	40	KHAB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccc(S(=O)(=O)N5C[C@@H](C)C[C@@H](C)C5)cc4)CC3)cc2)C1	97961414	AIGMKYHCYZZZFN-POYMRFPPSA-N	644.860	3.618	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C/c2cccs2)C1=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	97981255	MKGYNOPPTDWSJV-IFRHDIGASA-N	531.615	3.808	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(Br)cc1	98046215	DGCQTVFMRUDVLN-QFVBLGFASA-N	540.483	3.875	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1OC	100323509	HJTMBENAMRJMPT-BTYSJIOQSA-N	543.624	3.514	0	40	KHAB	
Cc1cccc(N2CCN(CCNC(=O)CCc3nnc4n(CCc5ccccc5)c(=O)c5ccccc5n34)CC2)c1C	101023986	RMDQADRAJIGTTN-UHFFFAOYSA-N	577.733	3.775	0	40	KHAB	
CC[C@H](c1nnc(SCc2nnc(-c3ccc(Br)s3)o2)n1CCN1CCOCC1)N(C)C	102220146	WHPPDXVAHSUQTM-CQSZACIVSA-N	542.529	3.789	0	40	KHAB	
Cc1ccc(CN2C(=O)S/C(=C\c3ccc(Oc4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)C2=O)cc1	106702684	FDIKEXDDMNHFKR-MOHJPFBDSA-N	574.663	3.882	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222462333	YZRIUVMUYIQVHH-VWLOTQADSA-N	574.099	3.509	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	222464317	XUWABZHGIAYLNG-QHCPKHFHSA-N	567.708	3.988	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222650404	LNIXUJWPRGIDCV-INIZCTEOSA-N	500.448	3.540	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C	222805913	WTZMFROGXDWXGR-UHFFFAOYSA-N	535.619	3.511	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223938723	YFNMCQFYFVIGBO-INIZCTEOSA-N	530.474	3.630	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223995224	GZSIQWBKFFZLHP-MHZLTWQESA-N	551.709	3.936	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224001847	XHOXHXUUWUJDNO-HLJLCZKJSA-N	545.680	3.891	0	40	KHAB	
COC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)ccc1C	224117657	XAERJICPCMQYJJ-UHFFFAOYSA-N	512.584	3.572	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)cc1	224360801	ROYKCDXETCVMHT-UHFFFAOYSA-N	601.747	3.650	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224449485	DBJCVYBWGFEVPN-QFIPXVFZSA-N	547.718	3.830	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	224588750	HCOSBGKUJWNNON-VWLOTQADSA-N	517.692	3.802	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224596681	GEZORNMGHIZLJO-LJAQVGFWSA-N	579.719	3.830	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224784133	XPMPRZWPGHQZPM-SFHVURJKSA-N	532.062	3.741	0	40	KHAB	
CC[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc(S(C)(=O)=O)cc1	225751267	WLYPZEBXLQVOCB-OAQYLSRUSA-N	516.666	3.944	0	40	KHAB	
C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O	253389560	QZGOQORSUIQVIR-GRPRIESZSA-N	515.603	3.573	0	40	KHAB	biogenic,in-vitro
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1C	260740128	LMVVRINFJJNTIM-PWUYWRBVSA-N	577.703	3.905	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260778852	JXKVIZKHRVPQLY-QGZVFWFLSA-N	554.507	3.556	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260866005	AKPZAMCUKUAESD-XXBNENTESA-N	549.665	3.823	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260901608	AVSDBGQYEDVIPV-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	261045737	ZJKFUKSPBFZVNF-MSOLQXFVSA-N	543.608	3.812	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl	408590086	GYJDTWNOTCCCFL-UHFFFAOYSA-N	561.012	3.913	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1	409006121	MHBWUAVKYSOFIP-UHFFFAOYSA-N	513.443	3.986	0	40	KHAB	
COc1ccc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)cc1OCCCN1CCCCCC1=O	585280269	LJVROHNBWHFMBE-PMERELPUSA-N	526.674	3.817	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	2168515	MCBGOBDNVSMAAK-MZANGIHLSA-N	542.613	3.658	0	40	KHAB	
COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OC(C)=O	2173902	QHZXPLFFWZBTKY-MFUBYVTQSA-N	541.025	3.774	0	40	KHAB	
C[C@@H]1CCc2c(sc3nc(SCC(=O)N(C)[C@@H]4CCS(=O)(=O)C4)n(-c4ccc(Cl)cc4)c(=O)c23)C1	3378897	NVIOSSJMDBFJCO-RHSMWYFYSA-N	552.143	3.963	0	40	KHAB	
CC1(C)OC[C@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2N2C(=O)[C@@H](Oc3ccccc3)[C@H]2/C=C/c2ccccc2)O1	8439686	SIJCESLFPDXFCO-UXONGYRLSA-N	507.583	3.755	0	40	KHAB	
COc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1	12490036	PACRFXRIAKRPLE-CJFMBICVSA-N	507.612	3.556	0	40	KHAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O	13716391	SCCAHISNVCBYCE-HSZRJFAPSA-N	507.678	3.661	0	40	KHAB	
CCc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(C)C)N[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	13733563	VOELJKCDRMENIV-KUXNCQQFSA-N	504.590	3.939	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2cc(C(=O)OCC(=O)c3ccc(OC(F)F)cc3)ccc2Cl)C[C@@H](C)O1	16050356	PRKYGRMNRDLBIX-OKILXGFUSA-N	517.934	3.779	0	40	KHAB	
Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1	20097850	PWSXOMKWLONTQU-CFVYTDDHSA-N	501.624	3.692	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2Cl)CC1	35104064	CLPBPRYVJHVBQC-KRWDZBQOSA-N	509.024	3.560	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2ccc(C)cc2)cc1	59651218	IYXBOLVJSQECLI-UHFFFAOYSA-N	531.656	3.624	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59838419	RMJCFMKBXQVLJY-VWLOTQADSA-N	606.166	3.729	0	40	KHAB	
CCCOc1ccccc1[C@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n21	97959556	SMVLILKCXNRRME-CVGPFBNFSA-N	634.492	3.906	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)/C(=C\Nn3cnc4sc5c(c4c3=O)CCC5)c3ccccc3C2=O)cc1	97980561	GFHPPFSBKSYTJT-STZFKDTASA-N	526.574	3.895	0	40	KHAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2ccc3c(c2)OCO3)cc1OC	100414616	WLNPNOBHSRBKPR-RUZDIDTESA-N	553.637	3.913	0	40	KHAB	
O=C(O)C1=C(C(=O)O)[C@H]2c3ccccc3[C@H]1c1cc3c(cc12)[C@@H]1C(C(=O)O)=C(C(=O)O)[C@@H]3c2ccccc21	101010477	PYEQBKNSFFKWIA-URSFVKLHSA-N	506.466	3.800	0	40	KHAB	
CCc1cccc2c1NC(=O)[C@@]21N[C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@H]21	101390268	RHSPXIGVAZSTAE-BESNRVDSSA-N	547.615	3.856	0	40	KHAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4nc5sc(C)c(CC)c5c(=O)[nH]4)cc3)CC2)cc1	103019042	SGYCTYLDJQGDNY-UHFFFAOYSA-N	594.715	3.846	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(C)ccc2C)cc1	148663923	MZMCLCREGXBQIP-UHFFFAOYSA-N	535.666	3.880	0	40	KHAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1	222664292	XVQLJPDFSNYRQZ-QGZVFWFLSA-N	505.040	3.962	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222892937	SBWOFQROARXRJB-VWLOTQADSA-N	533.691	3.582	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	222944272	MMAQDSVGCABTAG-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223256039	GUOAGLMITVWDNC-KRWDZBQOSA-N	528.046	3.587	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223573669	XNIMXKAYAZRIPH-JOCHJYFZSA-N	613.733	3.778	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224571551	HQTXPXCNLZFYLG-LJQANCHMSA-N	530.474	3.712	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	224695758	GCLUQCAQFVPKPE-FQEVSTJZSA-N	503.640	3.848	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224977864	ZUWZXCUOHMUHGB-MHZLTWQESA-N	572.678	3.742	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	225045279	HDYOZKIOHOPICG-HSZRJFAPSA-N	537.682	3.877	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225116861	AGOFNAVVHXLNIF-DEOSSOPVSA-N	543.686	3.746	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225205193	HKSUOOLNHJEACJ-HSZRJFAPSA-N	524.083	3.838	0	40	KHAB	
COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)ccc1NS(C)(=O)=O	225436577	OOFJHIIDMFSNQJ-JWQCQUIFSA-N	534.667	3.884	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)Cc2ccccc2)cc1	226009174	WRWRVNYVNAPLAP-UHFFFAOYSA-N	537.667	3.580	0	40	KHAB	
Cc1cc(OCC2(CC(=O)N3CCOCC3)CCN(S(=O)(=O)c3ccccc3F)CC2)ccc1Cl	257253450	JYYXOKZMKZJJBO-UHFFFAOYSA-N	525.042	3.886	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260882320	IWYBTGQLTIFGPV-LJQANCHMSA-N	568.534	3.722	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)N(C)C)c1	260962761	LGJYUZMGBRQOBP-HXUWFJFHSA-N	537.126	3.902	0	40	KHAB	
O=C(NC1CC1)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2)cc2cc(Br)ccc21	408572850	AFDZNWGRTLAXAF-UHFFFAOYSA-N	520.181	3.767	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1	408606192	HOILNWRQTFSXJT-UHFFFAOYSA-N	502.589	3.530	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)cc1OC	408629961	LHPLQMOSZPQNIH-UHFFFAOYSA-N	539.654	3.698	0	40	KHAB	
CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccccc2)cc1	408630243	QDDPCQZHZRFSLN-HSZRJFAPSA-N	521.639	3.992	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O	408646563	VUPKZYQNATYMNT-ISAJOVNSSA-N	508.958	3.843	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)cc1	408688093	WDVDCRAYONVGTA-WNLYKICVSA-N	518.566	3.830	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCO2	408705391	DSRHDTTVMGBSIM-UHFFFAOYSA-N	505.445	3.928	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	408714872	XYQUWPLBXNMPHF-GOSISDBHSA-N	560.525	3.958	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@@H]1c1cccs1	408784262	PWXJUSZSSXWJMB-VLOXRPPESA-N	520.588	3.818	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(I)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408945293	NWRAZTFJQGXGFK-JYWRCUDFSA-N	580.831	3.675	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	409022215	JNLVDCZOMTZFIK-PORPUEMFSA-N	639.528	3.569	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	409109311	BMCHFBVVNJDNOI-NHFXJNLRSA-N	588.867	3.545	0	40	KHAB	
CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2ccc(I)cc2)c1=S	409151203	GUQGWKZOJLNOAU-UHFFFAOYSA-N	535.411	3.916	0	40	KHAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1)Nc1ccccc1Cl	409157312	IJULIGMSUYLDLE-SFHVURJKSA-N	521.957	3.756	0	40	KHAB	
C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)Cc2c(F)cccc2Cl)CC(=O)N1	643559163	OQAJQUMAXPRRDG-HNNXBMFYSA-N	510.393	3.611	0	40	KHAB	
CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)/C=C/c2ccc(Cl)cc2Cl)CCCCOC[C@@H](O)[C@H]1O	643586344	NVVIMLUQORADAQ-FJLIWEPYSA-N	559.531	3.646	0	40	KHAB	
COc1cc2cc(CN(CCCN3CCOCC3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC	895500	WWZYOHBLLNNEHQ-UHFFFAOYSA-N	514.623	3.606	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)Cc1nnnn1CCc1ccccc1)OCCO3	1373984	DCTYJZUVCXHDNI-UHFFFAOYSA-N	526.572	3.870	0	40	KHAB	
CCOC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1	3316091	AQGBWBGRXSLSPZ-UHFFFAOYSA-N	534.594	3.714	0	40	KHAB	
COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]23)c1	4147361	WFCHSKXSDUEBJD-WJFTUGDTSA-N	525.505	3.562	0	40	KHAB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	6227669	GQFTXVMUDVHCTA-KMBIYUNPSA-N	574.611	3.774	0	40	KHAB	
COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n12	8455232	IIKIHSZGLBORHX-MPCABKEDSA-N	506.967	3.772	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12	8876376	UXHFXBHPLBSSST-UNCTUWKVSA-N	506.606	3.892	0	40	KHAB	biogenic
COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1	13988063	QOLQLPHIIFDEDT-QHCPKHFHSA-N	517.445	3.706	0	40	KHAB	
CSCC[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)c2ccccc2C1=O	15980163	TVZRXCAECWDLSF-HXUWFJFHSA-N	507.534	3.898	0	40	KHAB	
CCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21	20150705	YMYVQTOIKWHCPT-TVQWTUMOSA-N	510.587	3.655	0	40	KHAB	
CC1CC(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C(=O)C(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C1	97983984	CNPJLNBSMWGTNE-UHFFFAOYSA-N	652.660	3.966	0	40	KHAB	
CCOc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)ccc1O	100336253	BXXCXHMMLFFQCU-NJHZRGNWSA-N	571.678	3.952	0	40	KHAB	
O=C(CSc1nnc(NC2CCCCC2)s1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	103069773	GGLCYBFBGWYOSN-UHFFFAOYSA-N	532.113	3.688	0	40	KHAB	
Nc1c(I)cc(I)c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1I	150395815	RUHVMRZIAMVSQC-UHFFFAOYSA-N	691.985	3.607	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1	163756451	UOAGURSQJGYIRV-LJJBLSSYSA-N	632.476	3.727	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	222856687	DJHJMHQFXSTSTE-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	223004355	VITWMHIYZMAANF-MRXNPFEDSA-N	544.899	3.730	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223042859	HSHKSMROCCGSDY-QFIPXVFZSA-N	524.083	3.757	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223075807	ROQGUOCOZWSBPP-GOSISDBHSA-N	546.487	3.776	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	223441528	MJPHTCLNVOMKCN-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	223484297	WSHAQGREVMUNOV-NRFANRHFSA-N	517.692	3.918	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223951583	PUJNZQWALBAVEH-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	224579874	GHYYPWIQOUDBEI-DEOSSOPVSA-N	517.692	3.702	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224892668	LSSYMHGADRKZRE-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224951684	IVHAJNBBDAXUML-DEOSSOPVSA-N	501.693	3.692	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	225057438	GEWZDPWKAZIMBN-QHCPKHFHSA-N	627.760	3.902	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225215202	ARSAAOODCUVNIA-NRFANRHFSA-N	538.066	3.558	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	225241103	LGILTVKWFQAKSA-IBGZPJMESA-N	538.508	3.857	0	40	KHAB	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCN1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1	245226344	RXEDVAGAHBXFDH-ZCLUNYJNSA-N	513.461	3.502	0	40	KHAB	
O=[S@](c1ccccc1)N1COCN([S@@](=O)c2ccccc2)COCN([S@](=O)c2ccccc2)COCN([S@@](=O)c2ccccc2)COC1	252445542	ZOIOSEKLYUUTMF-COZYGUBDSA-N	732.928	3.826	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]3[C@H]3C=Cc4ccccc4N23)cc1	253487318	INPYUMODYYMMGD-GCFVYEKYSA-N	506.558	3.923	0	40	KHAB	
CCn1c(=O)oc2cc(NC(=O)CN3CCC[C@]4(C3)CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](CC(C)C)CO4)ccc21	257276279	NTBVJALKPFJSMQ-NGQVCNFZSA-N	584.739	3.832	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260955402	KLKCTEOYCJHGEY-HXUWFJFHSA-N	503.665	3.573	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	261031583	XIHPLIARPDPRQL-REWPJTCUSA-N	505.656	3.931	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	261035746	XWBPQVDKUTZMKC-JTSKRJEESA-N	542.073	3.976	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(I)c1OCc1ccc(Cl)cc1	408548854	MESMCZUJXXZUGB-RQZCQDPDSA-N	570.767	3.988	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)Nc1ccc(Br)cc1	408656328	NIFHAWGOFJJEET-HXUWFJFHSA-N	550.409	3.643	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408770171	UGTFGIPQEIULEQ-IZBTWGKQSA-N	587.492	3.977	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1cccs1	408828267	JIDJZJBTHBAYJP-WNPPMXKSSA-N	516.600	3.695	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408988925	SEJMMJUTYZQHIL-PLQXQRLBSA-N	615.502	3.893	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(I)cc1	409026515	REFORDPEAWLEMW-UHFFFAOYSA-N	555.438	3.758	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OCC)cc3Br)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409042491	XPMFMUZYLBUZFZ-SXYIDQFDSA-N	689.581	3.919	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)C)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409105324	IKXUMPXXIRHZDJ-QPJBPQEWSA-N	549.693	3.908	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)sc2c1CCCC2	409130916	XFZXQLVQKMYSQO-UHFFFAOYSA-N	515.451	3.971	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(I)c1O	409269443	BQCMVBLBGAPANL-VCHYOVAHSA-N	550.374	3.627	0	40	KHAB	
COc1cc(CN2CCOC[C@](O)(COc3cccc(C)c3)C2)ccc1OCCCN1CCCCCC1=O	585279706	FYQLBDVRLZLCQC-PMERELPUSA-N	526.674	3.817	0	40	KHAB	
O=C1NC[C@@H](Cc2ccccc2)NC(=O)C2(CC=CCOc3ccccc31)CCN(C(=O)C1CCOCC1)CC2	2037826429	NFTLZPYMCMMOAI-AREMUKBSSA-N	545.680	3.518	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3C(=O)OC)cc2c1	918563	LQYHILNSZOPXTC-UHFFFAOYSA-N	550.589	3.833	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O	1375115	XXGPZQYBFCFRIS-VWLOTQADSA-N	502.619	3.891	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3c4ccc(F)cc4CC[C@@H]3C)cc2c1	6177520	RINJTUOWZKOHEE-YVPSIOQSSA-N	504.566	3.772	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	6489319	NIVQMOQOMNQKAS-WNRWPCNTSA-N	500.576	3.666	0	40	KHAB	
COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccc(C)cc4s3)o2)cc(OC)c1OC	8684476	LGOHZHJHPBHSLM-UHFFFAOYSA-N	529.600	3.674	0	40	KHAB	
CCCCCOc1ccc(CN2C(=O)[C@]3(SC(NC(C)=O)=NN3C(C)=O)c3ccccc32)cc1OC	9925748	YIXYZNKHOAWGOH-AREMUKBSSA-N	510.616	3.966	0	40	KHAB	
COc1ccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc1	12570282	NLOMXPSUFKYGKP-LHHJGKSTSA-N	523.611	3.993	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)c1	13647043	UKCPUCJYOLTGQW-UHFFFAOYSA-N	503.665	3.590	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C	16283001	HHTJZWYRUBYWIW-UHFFFAOYSA-N	507.656	3.558	0	40	KHAB	
COC(=O)c1cc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(OC)c(OC)c4)CC3)ccc2s1	20016495	GSTMKPURXFTECZ-UHFFFAOYSA-N	518.613	3.745	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(Cc2ccccc2)CC1	20080392	CKUVOAMSOSCKJI-RUZDIDTESA-N	501.635	3.576	0	40	KHAB	
CCCCNC(=O)CC[C@H]1N=C2c3ccccc3N=C(S[C@H](CC)C(=O)NCc3ccco3)N2C1=O	20642755	BQKAWOUPIXAAOE-NHCUHLMSSA-N	509.632	3.763	0	40	KHAB	
COc1ccc(CNC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1OC	22233852	NRRNXSJUCYPXPV-UHFFFAOYSA-N	502.564	3.504	0	40	KHAB	
COCCNC(=O)c1ccc(Cn2c(SCC(=O)Nc3ccc(C)cc3)nc3ccccc3c2=O)cc1	33058690	QJSUSRLKBVOAQJ-UHFFFAOYSA-N	516.623	3.860	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2OC)cc1OC	38145143	BLWFXHNBDZDAEB-XMMPIXPASA-N	567.668	3.605	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c(Cl)c1Cl	44904746	SMKVOHQPNRCGIU-UHFFFAOYSA-N	503.389	3.702	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	59837735	KDYIHLQAISQSNK-UHFFFAOYSA-N	614.971	3.860	0	40	KHAB	
COc1cc(C(=O)N2CCN(c3ccccc3F)CC2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC	59931194	XIVUYDQYGVIOQH-UHFFFAOYSA-N	545.608	3.911	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2c1CCN(C(=O)OCC)C2	97963534	JGKMPSLUBQHXCU-UHFFFAOYSA-N	537.660	3.722	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1)N(c1ccc(F)cc1)S(C)(=O)=O	100098166	NBIYBPHDYUSAQH-DEOSSOPVSA-N	557.644	3.999	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1cccc(OC)c1OC	100337079	PQBYYYOAOIICSS-KPURRNSFSA-N	573.650	3.522	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1	100626396	JTFSFMUAOWGALF-UFHPHHKVSA-N	531.588	3.644	0	40	KHAB	
O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)NC1CCC(CC2CCC(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)CC2)CC1	100949225	FBWMFNAPIRDKSF-NTJOPIAISA-N	538.685	3.772	0	40	KHAB	
COc1cc(-c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(OC)c2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	102708770	CJSSMRCFEKDGAA-BZPCWZRKSA-N	536.584	3.994	0	40	KHAB	
O=C(O)CCN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5c(sc(=O)n5-c5ccccc5)[C@H](c5ccccc5)[C@H]34)[C@@H]2C1=O	102865416	ZQDILCLXKJGWQQ-DCEMADLZSA-N	532.643	3.847	0	40	KHAB	
COCc1nnc(NC(=O)CCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)s1	108447453	AIRCRPZBTIMBSA-FQEVSTJZSA-N	597.694	3.692	0	40	KHAB	biogenic
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(F)c(Cl)c3)S(=O)(=O)c3ccccc3)CC2)cc1	113634022	PVNKVXYEQDFZSH-UHFFFAOYSA-N	566.076	3.516	0	40	KHAB	
CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cc(I)ccc2I)cc1	150473576	MRNPUKHHCUOBCT-UHFFFAOYSA-N	624.267	3.856	0	40	KHAB	
Cc1cc(Br)c(NC(=O)COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)cc2)cc1C	214648333	AOHKGOXPORHNKC-LPYMAVHISA-N	588.480	3.979	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	222870553	NYPPBCQSMUGDHW-MHZLTWQESA-N	555.672	3.767	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	223700655	QHFSLFSIGQHNCS-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223735316	JWVJTBMKTAGWBU-CJFMBICVSA-N	551.640	3.525	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(Cl)cc2)c2ccccc2OC)cc1	223821649	UTKQOFWALQQBEF-UHFFFAOYSA-N	504.992	3.748	0	40	KHAB	
CN(C)S(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1)c1ccccc1F	224999614	RBSLCIOUCYFCCJ-UHFFFAOYSA-N	512.607	3.728	0	40	KHAB	
CC1CCN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccccc4)CCOCC3)n2)CC1	225993268	HTFCLAURQUBSHS-UHFFFAOYSA-N	510.708	3.584	0	40	KHAB	
C[C@H]1CCCN(c2cc(Sc3ncccn3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1	226015111	XLNVRQXNCRNAFS-INIZCTEOSA-N	509.661	3.912	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)c(C)c2)cc1	226054278	QKMAFEBORKLKQK-UHFFFAOYSA-N	534.594	3.881	0	40	KHAB	
CCCc1cc(Nc2ncc(C)s2)nc(C2CCN(C(=O)[C@@H]3CCCCN3C(=O)COC)CC2)n1	257224076	FAFDIKKATMQEGT-FQEVSTJZSA-N	500.669	3.671	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3ccc(C)cc32)cc1	260924585	IPYIQSDVLVBMNZ-KBMIEXCESA-N	528.652	3.541	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)N1CCN(c2ccc(F)cc2)CC1	408528718	GYKLYHXEZXWAGB-UHFFFAOYSA-N	530.021	3.958	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cc(OC)c(OCC)cc1Br)C(C(=O)OCC)=C(C)N=2	409083787	VRCDGKIDDUONQA-JSXXSUDDSA-N	659.555	3.910	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3O)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409089754	JWLAZVMCHQTLIO-YLVTVWEBSA-N	603.491	3.682	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409112210	FJUYERQTVZGXOX-SNCOZNQQSA-N	630.476	3.749	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409114217	GLNBKFPHARHCEF-UUALVTFQSA-N	566.683	3.896	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(I)cc2)C1=O)N1CCOCC1	409123305	GBBBTQGYCNYNBG-DEDYPNTBSA-N	564.401	3.765	0	40	KHAB	
CCCCOC(=O)CN1C(=O)S/C(=C\c2cc(Br)c(OCC(=O)OC)c(OCC)c2)C1=O	409206521	WQCQZHCYFBFDPR-YBEGLDIGSA-N	530.393	3.779	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1	409262916	KRLZPLAWMYPYOC-ULJHMMPZSA-N	759.583	3.625	0	40	KHAB	
O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1cccc(I)c1)c1ccccc1	409381132	FNSHRPRCEAWJAA-WOJBJXKFSA-N	559.312	3.766	0	40	KHAB	
O=C(c1ccccc1)N(CCc1c[nH]c2ccccc12)C1(C(=O)NCCCN2CCOCC2)CCSCC1	575443853	NNVIUJUUSUNMKT-UHFFFAOYSA-N	534.726	3.957	0	40	KHAB	
CCCn1ccc(C(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)n1	585283415	FEFOLDWFVKXVFO-NDEPHWFRSA-N	508.594	3.771	0	40	KHAB	
Cc1c(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCN(C(C)C)C3=O)C2)nnn1-c1ccc(F)cc1	643555927	FHTMEYQTAUXHAI-SSEXGKCCSA-N	549.647	3.968	0	40	KHAB	
O=C(Cn1cc(C(=O)c2ccc(F)cc2)c(=O)c2cc3c(cc21)OCCO3)Nc1ccc2c(c1)OCCO2	2690343	HEXHDHKHLYSCAI-UHFFFAOYSA-N	516.481	3.553	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)CNC(=O)c2cc(C)cc(C)c2)sc2c1CC[C@H](C)C2	3343886	FWVCNSXOSGIKEL-YOEHRIQHSA-N	500.617	3.967	0	40	KHAB	
CCOc1ccc(-n2c(SCC(=O)Nc3nnc(SCC)s3)nc3c(c2=O)SCC3)cc1	3632781	QGMWDOCCODYVHX-UHFFFAOYSA-N	507.688	3.974	0	40	KHAB	
CCCCCC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N[C@@H](CO)CC(C)C	4237044	XSWWQIWPNFPXOE-SVONZJCISA-N	537.767	3.991	0	40	KHAB	biogenic,in-vitro
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3cccnc3)Cc3ccco3)cc2c1	6134146	SLPJXOIVRLRDJZ-RPLLCQBOSA-N	541.612	3.872	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C[C@@H]2CCCO2)nc1C	6599607	AFERHQOXQMEUSA-INIZCTEOSA-N	503.606	3.502	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(F)cc2)cc1	6601041	QZPDVCNFTAVVCY-JOCHJYFZSA-N	527.622	3.912	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1	10333460	YFHCFZRPQASYSP-UHFFFAOYSA-N	513.591	3.811	0	40	KHAB	
O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1	12522083	KARREUPFQGNVIM-JOCHJYFZSA-N	526.062	3.725	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1	12711097	APVSZUSEXKDIHS-QHCPKHFHSA-N	521.643	3.978	0	40	KHAB	
CCNc1c(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)c(=O)oc2ccccc12	16681924	GGUBOHXJUXIIGJ-UHFFFAOYSA-N	506.378	3.697	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1	19941361	YHMZUWCTCLYHJX-NDEPHWFRSA-N	521.625	3.792	0	40	KHAB	
COc1ccc(N(CC(=O)NCc2ccc(OC)c(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1	20014941	GQAOWKGKBZMXCF-UHFFFAOYSA-N	514.600	3.541	0	40	KHAB	
CC(C)c1ccc(OC[C@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1	22914637	HABUFJOXZBRVSS-XMMPIXPASA-N	501.627	3.617	0	40	KHAB	
C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3[C@H](O)[C@@]21C	36369499	CWWJSEGCCZBEOE-WQDFEKRYSA-N	516.682	3.783	0	40	KHAB	
CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)[C@@H](c3nnnn3CCN3CCOCC3)C(C)C)cc2c1	59785285	TUIDALUTYBXXBJ-MUUNZHRXSA-N	547.679	3.948	0	40	KHAB	
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1I	97940349	LRJZRTOOXZXREY-UHFFFAOYSA-N	538.367	3.760	0	40	KHAB	
CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1)OCO2	100336765	QZWXORRJFLHKSF-LGGPFLRQSA-N	573.581	3.571	0	40	KHAB	
O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)[C@H]2C(=O)N1c1c(F)c(F)cc(F)c1F	101995361	GZUCNTPLJFNDCK-HFRGRHLUSA-N	550.472	3.914	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1Cl	105511594	FHRBCUDWDKLRFR-ZMUHTPIZSA-N	563.857	3.928	0	40	KHAB	
Cc1nnc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Br)cc3)cc2)s1	138561120	IZPLXTKLYLTGIR-UHFFFAOYSA-N	603.451	3.939	0	40	KHAB	
O=C(NCc1ccncc1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223152586	VZTRNNGQVSTMIM-JGCGQSQUSA-N	646.741	3.577	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223214155	VFWGALCXDNANBY-HHHXNRCGSA-N	521.683	3.700	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223422072	AZNNQFIQFJZWGC-AREMUKBSSA-N	525.646	3.676	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223840615	KGIPVGJEJUCDHE-IBGZPJMESA-N	506.068	3.891	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223959139	ZJRMJXBVZQEHLN-DEOSSOPVSA-N	517.692	3.802	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224273072	YBKBZLJKSZYRBI-QGZVFWFLSA-N	514.475	3.803	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224538208	PPDRWUXVHUCYNL-HXUWFJFHSA-N	530.474	3.712	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](CC)C(=O)NC1CCCC1)S(C)(=O)=O	224579623	GUFHQVMPDMZBQY-DEOSSOPVSA-N	545.702	3.726	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224647726	SYGLZOCWIAPWMW-HSZRJFAPSA-N	599.535	3.945	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224970039	TWQSAMIWXUTEMF-DEOSSOPVSA-N	519.683	3.994	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225065862	IVVYDUJODVWXNH-RBUKOAKNSA-N	538.508	3.856	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225183905	QYSUEYZZGOQVIF-KRWDZBQOSA-N	589.471	3.530	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225434657	DBBQVNWXAIQXID-QFIPXVFZSA-N	527.609	3.848	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225556159	GKUMWDPSKRLPCS-RUZDIDTESA-N	528.074	3.801	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225610064	XAGDSWPIDHEXIU-XMMPIXPASA-N	550.027	3.770	0	40	KHAB	
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)Cn2ccc(=O)c3cc(Br)ccc32)c2ccccc2O1	225919289	VNEFPOUGGZHMND-AREMUKBSSA-N	546.421	3.917	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)cc1C	226060274	YQRINIDCIPJEOX-UHFFFAOYSA-N	537.638	3.864	0	40	KHAB	
CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N1CC[C@H]2O[C@H]3c4cc(Cl)ccc4OC(C)(C)[C@@H]3C[C@H]2C1	257228494	FUCFCKPGFHEWJW-ZSXCXTCJSA-N	536.069	3.965	0	40	KHAB	
CN1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(C(=O)COc3ccc(Cl)cc3)C2)CC1	257241016	HWHKQHXVKQMPMM-MHZLTWQESA-N	500.039	3.571	0	40	KHAB	
CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)Cn3ncc4ccccc4c3=O)C2)n1	257242864	IENHXOYNYMUXPB-HXUWFJFHSA-N	503.006	3.979	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)Oc3ccc(Cl)cc32)cc1	260826561	CMGDAJZKPLRCLA-PUAOIOHZSA-N	545.013	3.954	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260862723	IRVZXIPDVHIKJG-GOSISDBHSA-N	554.507	3.556	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1	408623031	CJQRTIQFRTWTKV-HSZRJFAPSA-N	507.612	3.814	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)c(I)c2)C1=O)N1CCOCC1	409144791	PCLCSKWJCSYFAV-UDWIEESQSA-N	582.391	3.904	0	40	KHAB	
CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	409357555	IWQAPSPUFDOHQL-OUKQBFOZSA-N	525.078	3.722	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c1	409409892	RTRJUHJGZOBBIB-IBGZPJMESA-N	561.682	3.915	0	40	KHAB	
CCc1nccn1CCOc1cc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)ccc1OC	585273721	TZJKRGMVGDWRCK-HHHXNRCGSA-N	516.038	3.829	0	40	KHAB	
COc1ccc(C(=O)NN2C(=S)N(c3ccc(OC)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1	720819	GTIUHKXZAKYLSN-JOCHJYFZSA-N	522.558	3.519	0	40	KHAB	
Cc1ccc(N(C(=O)Cn2nnc(-c3cccs3)n2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1	887316	MQHZHQDRRSTOSU-DEOSSOPVSA-N	501.616	3.938	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1	919009	WALJLFPBPMZLRA-UHFFFAOYSA-N	508.596	3.988	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3sc(C(C)=O)c(C)c3C(=O)OC)o2)cc1	6512021	KXVGSDGOIVLFLT-UHFFFAOYSA-N	566.683	3.857	0	40	KHAB	
COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(c4cccc(OC)c4)C3)cc2)c1	8927271	DBFSXDCDWVZSQW-HXUWFJFHSA-N	503.507	3.702	0	40	KHAB	
O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1	12522082	KARREUPFQGNVIM-QFIPXVFZSA-N	526.062	3.725	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC1CCCC1)c1ccco1	12703728	HOWOTGJQHIXOSO-DEOSSOPVSA-N	504.547	3.676	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(=O)OC)cc1	13031891	MGOZOGYKARXVLP-RUZDIDTESA-N	516.602	3.636	0	40	KHAB	
Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)cc3)o2)cc1	14135917	GWAFVIDQUHDKNK-UHFFFAOYSA-N	506.559	3.998	0	40	KHAB	
CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(OC)c(OC)c2)CC1	21577501	GPFCCSYKPOUFIQ-UHFFFAOYSA-N	505.040	3.933	0	40	KHAB	
CCOC(=O)C1=C(CSc2nc(O)c3cnn(-c4ccccc4)c3n2)NC(=O)N[C@H]1c1cccs1	23982803	NGKUUOCZLLLKMO-SFHVURJKSA-N	508.585	3.546	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1	44844397	OPFCVKZRUXWCAW-UHFFFAOYSA-N	508.581	3.936	0	40	KHAB	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1	77268795	PACOALGXOJLUSI-CEVVBJQHSA-N	694.730	3.999	0	40	KHAB	biogenic,in-vitro
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(OCC)cc1	97963016	STDWNXBKNSABNO-IQYNPEPDSA-N	543.645	3.993	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2F)[C@@H](C(=O)NC2CCCC2)c2c[nH]c3ccccc23)c1N	100325924	NFCIMQVSITXOJL-HSZRJFAPSA-N	534.617	3.887	0	40	KHAB	
Cn1c([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)nc2ccccc21	100338119	XSNJSNLPDCQKGW-RBISFHTESA-N	555.614	3.522	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1	102243488	TWMRUYVFJSSTTB-UHFFFAOYSA-N	532.484	3.854	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCC(=O)N1CCOCC1	106691128	DOUUIXHIZBIIDT-HMAPJEAMSA-N	500.548	3.699	0	40	KHAB	
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)C=CC1=O)C(C)C	206413987	ORFNVPGICPYLJV-NISHHKPMSA-N	925.178	3.828	0	40	KHAB	investigational
C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223109767	JOGQDJBLOAPCTD-SFHVURJKSA-N	538.508	3.590	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223422085	DTBQFZRYSIFGTJ-FQEVSTJZSA-N	542.073	3.976	0	40	KHAB	
COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(SC)c(C(=O)N4CCCCCC4)c3)n2)cc1OC	223611864	IJWPCAOGLDCXBG-UHFFFAOYSA-N	546.671	3.970	0	40	KHAB	
CCc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223847139	YDUSJZHSHSNFEX-UHFFFAOYSA-N	516.591	3.796	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223854045	BSXZZSYHDLTBGU-GOSISDBHSA-N	539.073	3.568	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223951524	PUJNZQWALBAVEH-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1	224214175	QYAAQMLLTMZXSP-UHFFFAOYSA-N	586.519	3.634	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224397749	VVZVXPWYMCROPY-XMMPIXPASA-N	503.640	3.621	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224618573	QCTFZDBGUPGBIW-VWLOTQADSA-N	513.704	3.978	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCCC2)cc1	224752641	STUQAVMRSNWWBU-NRFANRHFSA-N	532.682	3.613	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225180363	TUMOTHHDZMRSSR-QGZVFWFLSA-N	531.572	3.944	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225358003	GZGVBOBHMPQFDH-SANMLTNESA-N	547.677	3.696	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225400541	QNCFXOBGWTUGKL-QFIPXVFZSA-N	554.507	3.557	0	40	KHAB	
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(CCCN3CCOCC3)c2C)cc1NS(C)(=O)=O	225477376	QSTPPCMRPWTPOV-WUFINQPMSA-N	598.795	3.779	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260956415	VPQIERFXKBZMQA-HXUWFJFHSA-N	521.655	3.570	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	261077186	QRLVFDRRJZXUTO-GOSISDBHSA-N	568.534	3.946	0	40	KHAB	
Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H](CC(N)=O)N2C(=O)[C@@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1	408651548	GVNGRKDHOVRPFE-JUXNHLDCSA-N	605.474	3.947	0	40	KHAB	
CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(OC)cc2OC)cc1	408666744	PFLDLQILZNPQBA-UHFFFAOYSA-N	500.548	3.951	0	40	KHAB	
CCc1ccccc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(C)cc1	409025278	SRDHUHFZTCBVFL-UHFFFAOYSA-N	535.666	3.826	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)c2ccccc2)cc1OC	409172428	HVJHUJQKJNGFHY-UHFFFAOYSA-N	525.627	3.924	0	40	KHAB	
CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCNc1ncccn1	604404271	ATIHQKTZAAIXCP-CHNYNYQGSA-N	618.735	3.708	0	40	KHAB	biogenic
C[C@H]1COCCCCC2(CCN(C(=O)c3cc(-c4ccccn4)nc4ccccc34)CC2)C(=O)N[C@@H](C)C(=O)N1	643564062	BINVYEZOQAGATG-VXKWHMMOSA-N	543.668	3.729	0	40	KHAB	
NC(=O)/C(CC1CC1)=C(/CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O	1560403707	COGXBFKVTLVBLZ-RIXQQTFQSA-N	516.495	3.982	0	40	KHAB	
COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(C(C)=O)cc3)c(=O)[nH]c2cc1OC	918850	GTBKBKOHIKSRQT-UHFFFAOYSA-N	550.589	3.868	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(CC)ccc2[nH]c1=O	1333884	SMAJFXWQWXMLME-MHZLTWQESA-N	546.628	3.768	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	2186399	XRZRNVBABVRRKB-LMTOTAIGSA-N	512.587	3.650	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1	2987581	MYZQLTVIUIPLSE-WLJFKGHSSA-N	543.439	3.578	0	40	KHAB	
CC[C@@H](C)n1c(SCC(=O)N(C)c2ccccc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	3288146	YTXFZROBHACWCK-LJQANCHMSA-N	529.688	3.692	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)sc2c1CC[C@H](C)C2	3420309	KLBMTOXSFDMQKG-LBPRGKRZSA-N	515.556	3.841	0	40	KHAB	
CN(CC(=O)Nc1ccccc1Br)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	3436228	KBJHPNIEDYCKRM-UHFFFAOYSA-N	528.428	3.911	0	40	KHAB	
CC(C)NC(=O)C[C@@H]1c2nc(NC(=O)c3cccc(F)c3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222481	XWRIAYOLYBIGJQ-BTMGPYGNSA-N	503.640	3.865	0	40	KHAB	biogenic,in-vitro
COc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1OC	6074472	MXCWNFVVXYKEBQ-RUZDIDTESA-N	538.624	3.924	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1c[nH]c2ccccc12)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N	6461990	AQSRFOJOIPRZGL-JOCHJYFZSA-N	518.643	3.994	0	40	KHAB	
CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OC)=C(C)N=c2s/c(=C/c3cc(Cl)c(O)c(OCC)c3)c(=O)n21	8452450	WXUMATBWDJWUBY-XOYGFPHKSA-N	573.067	3.963	0	40	KHAB	
CC(C)(C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	8694401	AXXZUIHJNRUQCF-UHFFFAOYSA-N	530.604	3.853	0	40	KHAB	
Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)NCC(=O)O)C(=O)N32)cc1	8790413	AAHFTDQOFKQOHX-OZXSUGGESA-N	508.534	3.774	0	40	KHAB	biogenic
CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(OC)cc(OC)c3)o2)cc1	9412916	HURLUUCWBFWYPY-GOSISDBHSA-N	500.577	3.959	0	40	KHAB	
CC[C@@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NC[C@@H]2CCCO2)CC1	9473420	IXLUCFGSOQCHJF-UEKLYDJUSA-N	514.692	3.505	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(=O)(=O)c2ccc(F)cc2)cc1	9847022	UIOOAZKGUXHPHW-UHFFFAOYSA-N	511.575	3.904	0	40	KHAB	
CCOc1ccc(OCC)c(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N4CCOCC4)n3)cc2)c1	17307270	BXUUHFKXJWYBLO-UHFFFAOYSA-N	513.620	3.963	0	40	KHAB	
Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccc(F)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1	20097765	HTVFIOPOUBHBHE-YFMKOLDFSA-N	522.042	3.955	0	40	KHAB	
Cc1nccn1-c1ccccc1CNC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	20455858	KDXSDIZJGXULNY-AREMUKBSSA-N	502.596	3.595	0	40	KHAB	
COC(=O)c1ccc2c(=O)n(CCCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c(S)nc2c1	32959251	HQFVYWLVHISJEP-UHFFFAOYSA-N	515.035	3.563	0	40	KHAB	
Cc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3cccs3)c(=O)c3ccccc32)c1C	45899039	JUADOUBPZVWXFF-UHFFFAOYSA-N	518.639	3.967	0	40	KHAB	
O=C(NCc1nnc(SCC(=O)N2CCc3ccccc32)n1-c1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	97985109	LZCMXUVDNXVVQU-UHFFFAOYSA-N	686.738	3.918	0	40	KHAB	
COc1ccc(OC)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nnc2SCC(=O)Nc2ccc(F)cc2)c1	97985171	WFBGHOMOOUYAPX-UHFFFAOYSA-N	654.746	3.869	0	40	KHAB	
CCOC(=O)C1=C(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1	98045779	NIMNWZBKWIOVDZ-RUZDIDTESA-N	562.589	3.854	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)sc2c1CC[C@H](C)C2	103007043	WJKNDHDNLQRQTE-INIZCTEOSA-N	584.558	3.757	0	40	KHAB	
CSCC[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCc1ccco1	208164782	OWXVMMAXNQCBSH-BFLUCZKCSA-N	528.634	3.785	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	222477267	OZGUSLQQBCYZQH-VWLOTQADSA-N	586.110	3.653	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	223124174	IZJZUCPQRYDRBE-LJQANCHMSA-N	500.448	3.621	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223257613	YFCZYWVXFLCACW-IBGZPJMESA-N	550.892	3.975	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)NCc2ccccc2CN2CCCC2=O)s1)c1ccc(Cl)cc1Cl	223334353	HRXMJWCDJCZJPA-UHFFFAOYSA-N	540.454	3.698	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	223427616	XNSVQCZQCZOYQJ-HHHXNRCGSA-N	553.681	3.761	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223449107	NQWYHHLMGZSKJV-LJQANCHMSA-N	568.534	3.866	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223553683	GZQVAUHTKMMZGH-QFIPXVFZSA-N	509.672	3.836	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223731494	DMWVHMQAFJUOMV-SFHVURJKSA-N	536.492	3.691	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223871147	IFWCTEYHXPSXMA-CQSZACIVSA-N	520.866	3.821	0	40	KHAB	
COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC	225017609	ARZOMAXTNCFGIJ-QFIPXVFZSA-N	502.633	3.840	0	40	KHAB	
C[C@H]1C[C@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccccc4)CCOCC3)n2)C1	225993350	HVASTGHTABTUFE-VXKWHMMOSA-N	524.735	3.830	0	40	KHAB	
COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(F)cc6)C(=O)[C@H]54)[C@H]23)ccc1O	245225796	PSDSREDZYQAEKL-OGSDUMDPSA-N	524.595	3.968	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1OC	408533116	PVKAOGMDOGJARA-INIZCTEOSA-N	501.432	3.770	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3cccc(C)c3C)n(NC(=O)C(=O)NCc3ccc4c(c3)OCO4)c12	408608914	QJRJGMKWIBAVBQ-UHFFFAOYSA-N	514.538	3.634	0	40	KHAB	
Cc1cc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Br)c(Cl)c4)cc3C2=O)no1	408679145	CFRNPCWFSLVFSC-UHFFFAOYSA-N	518.707	3.995	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1	408701970	IIVZDHVGMSQVPQ-UHFFFAOYSA-N	508.980	3.730	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OCC	408739249	UQAPWDKRWNTRCQ-CVGPFBNFSA-N	634.492	3.819	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409095733	INOHAPBWNARATI-GKKFRVOYSA-N	587.698	3.988	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(I)c1OCC(=O)OC	409270557	QUGUJZCSBVRJKQ-CIAFOILYSA-N	636.464	3.863	0	40	KHAB	
O=S1(=O)C[C@@H]2[C@H](C1)N(S(=O)(=O)c1ccc(C3CCCCC3)cc1)[C@H]1CS(=O)(=O)C[C@@H]1N2S(=O)(=O)c1ccc(C2CCCCC2)cc1	575420657	DIPCOUOCZSZOIY-RTNMLALUSA-N	710.962	3.808	0	40	KHAB	
NCCCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)N(CCOc1ccccc1)CC(=O)O	2037878998	ACASOHMKUMZZAR-UHFFFAOYSA-N	545.684	3.823	0	40	KHAB	
COc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)Nc2ccc(OC)cc2)cc1	1225071	SCRBWFUBCXLJFV-UHFFFAOYSA-N	504.572	3.727	0	40	KHAB	
COc1cc2c(=O)c(C(=O)c3ccc(F)cc3)cn(CC(=O)Nc3ccc4c(c3)OCCO4)c2cc1OC	2690655	QPEAHOVDIIILAW-UHFFFAOYSA-N	518.497	3.799	0	40	KHAB	
O=C(N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@H]12)c1ccc2c(c1)OCO2	5434215	GPKOTRBTTZAPDI-KBJUPQRZSA-N	522.561	3.916	0	40	KHAB	biogenic,in-vitro
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cc(Cl)ccc4C)CC3)cc2c1	6281643	FRFAJNQUMGKIHE-NVQXNPDNSA-N	534.064	3.875	0	40	KHAB	
COc1ccc(OC)c(-n2c(CNC(=O)COc3ccccc3)nnc2SCC(=O)N2CCc3ccccc32)c1	11852481	TZYPTGOIXOYTQP-UHFFFAOYSA-N	559.648	3.661	0	40	KHAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1	12481341	BBHZFUJXVSXUEO-IRPSRAIASA-N	529.616	3.987	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1	19856331	OSOJJKZIYHKMRD-UHFFFAOYSA-N	509.628	3.822	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22866274	YBYOZQMEMKHRDQ-NDEPHWFRSA-N	557.655	3.664	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3[nH]c(C)c(C(C)=O)c3C)ccc2N2CCOCC2)cc1	25395394	VWNSOUQGTSFXLR-UHFFFAOYSA-N	526.615	3.732	0	40	KHAB	
Cc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC2)C(C)C)cc1	26771679	MPOGODMHFJOQGK-DQEYMECFSA-N	544.737	3.930	0	40	KHAB	biogenic
COCCCn1c(SCc2nc(-c3cc(OC)cc(OC)c3)no2)nc2cc3c(cc2c1=O)OCO3	33279811	BUUMOTKGUTVLLA-UHFFFAOYSA-N	512.544	3.521	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)Cc2ccccc2F)cc1	59837710	OUUJOSRGJKSBCV-UHFFFAOYSA-N	573.712	3.816	0	40	KHAB	
Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)N32)cc1	70704976	SEANBJSWHAWGJC-WFIHMLKPSA-N	566.570	3.617	0	40	KHAB	biogenic
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)s2)cc1	97961338	LBRGJGNEKOSREM-UHFFFAOYSA-N	545.590	3.790	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)/C=C/c2cc(OC)c(OC)c(S(=O)(=O)N3CCc4ccccc43)c2)c1	97980141	JVXWMNBJTQVJBC-SDNWHVSQSA-N	684.837	3.974	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](c2ccco2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1	100330671	LMCNXPQQLUFDMF-QHCPKHFHSA-N	533.610	3.747	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccc(F)c(Cl)c2)cc1OC	100413095	MQAUEGJMFGNOJT-AFMDSPMNSA-N	574.005	3.889	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	100954746	FTLDHAZMOISBGM-ARLGEPFESA-N	528.561	3.803	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	113935890	HNQVZRIRXCEBPU-KRWDZBQOSA-N	532.590	3.933	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222735653	RCNPETQAQJMECV-HHHXNRCGSA-N	597.709	3.775	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222865088	XVAAIKKJWMGKGQ-RUZDIDTESA-N	562.063	3.640	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1	222877219	BLWMFPZAZLTKIH-HSZRJFAPSA-N	507.656	3.705	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	223075005	MCTYTUYUTOORFK-IBGZPJMESA-N	538.508	3.857	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	223441477	MJPHTCLNVOMKCN-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223626190	NKTYAIOEWAMVDI-QHCPKHFHSA-N	533.691	3.502	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223893275	HVAMHXOQZOBEIE-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(C(C)(C)C)ccc4O3)s2)cc1	223999084	ZWFZFJKFFLYTDS-LJQANCHMSA-N	502.618	3.677	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C	224131342	PEEZMHNLBPQKNU-NRFANRHFSA-N	505.656	3.870	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224491249	ZPGMVNYQFNYPIC-OAQYLSRUSA-N	530.474	3.712	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224697636	GTVUSBZEAFJQNJ-QGZVFWFLSA-N	510.031	3.576	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224714714	NFUJSSDTFDLJNC-QFIPXVFZSA-N	529.703	3.944	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225541700	QKYZRUZSUYPFGR-NBGIEHNGSA-N	515.676	3.686	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225601607	ZJNGILOQHHWGKK-AUSIDOKSSA-N	523.099	3.675	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225687599	KPSYELRCZPNOPM-IBGZPJMESA-N	509.619	3.701	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2cccc(Cl)c2)cc1	226067817	TZNXRRZMBHGECO-UHFFFAOYSA-N	590.167	3.983	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)c1	245228188	JOOJCZWILKLZFQ-CRICUBBOSA-N	533.050	3.994	0	40	KHAB	
O=C1[C@H]2[C@H](C(=O)N1CCc1ccccc1)[C@@]1(N[C@H]2[C@H](O)c2ccc(Cl)cc2)C(=O)Nc2c(Cl)cccc21	247809127	DFCLTJVALHSZOT-BKPJCRJXSA-N	536.415	3.690	0	40	KHAB	
Cc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)CC[C@@H]3O[C@H]21	257292845	QNECJLZLCKRVNL-OBIGNXCSSA-N	515.651	3.620	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260904928	FFXNLLVDMQVXAY-GCJKJVERSA-N	554.109	3.845	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCc1ccc2c(c1)OCO2	408532365	ODMDJUJFSZDJSC-UHFFFAOYSA-N	500.960	3.515	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1Cl	408597750	XWLLVWTVURAWET-RMKNXTFCSA-N	532.106	3.997	0	40	KHAB	
CSc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C(=O)N1CCOCC1	408715003	VOMYSYKIJAJNCB-UHFFFAOYSA-N	551.734	3.977	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccccc1OCC	408738422	KQICDPNJEYURCY-VLOXRPPESA-N	500.979	3.990	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C)cc2)n2c(s/c(=C\c3ccc(C(=O)O)cc3)c2=O)=N1	408839532	AIFJYRQVPAFZJW-QKSFETHESA-N	509.587	3.881	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Br)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	408864524	WSVJWRUTBDROGO-GANRHZMWSA-N	582.270	3.925	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)Cc2ccc(Cl)c(Cl)c2)cc1	409003454	GTKYTZSNJFNMJZ-UHFFFAOYSA-N	542.466	3.779	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	409022217	JNLVDCZOMTZFIK-XYLAXFDJSA-N	639.528	3.569	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409113780	ITXWFHYPLOBZNQ-AGGMBTAESA-N	647.345	3.679	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409169288	PFDCANGEQDFBEV-OINPTKSXSA-N	651.807	3.545	0	40	KHAB	
CN(CCC[C@H]1C(=O)N(C)CCCCN(C(=O)OC(C)(C)C)CCCOc2ccccc2C(=O)N1C)C(=O)Cn1cccn1	643560679	ADXWHYXPFKXZHZ-SANMLTNESA-N	612.772	3.521	0	40	KHAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)nc(OC)n1	670681	ZUAQQZZAZWTBEH-UHFFFAOYSA-N	513.359	3.619	0	40	KHAB	
Cc1cc(C)c2cc([C@H](c3nnnn3Cc3ccco3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1	1382511	DZIAWTBOPZKXJL-AREMUKBSSA-N	513.577	3.823	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1	1441189	MFHYMVMLWWLTHV-JOCHJYFZSA-N	515.522	3.958	0	40	KHAB	
O=C(CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccccc1)NCc1ccccc1	2971570	ORITYZDAHIVXAM-UHFFFAOYSA-N	500.624	3.690	0	40	KHAB	
O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	3206087	VBZVRGAPBAUCMT-UHFFFAOYSA-N	554.675	3.817	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)c3ccc(C(C)C)cc3)n2)cc1OC	6133987	AMXBXSSPOXDOGQ-UHFFFAOYSA-N	508.623	3.676	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@H](c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3Cc3ccccc3)CC2)c1	6195890	UOSHKYQMMAPZCF-GDLZYMKVSA-N	549.635	3.820	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)CC)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1	6462242	YNNCHFLCGGDGCD-FQEVSTJZSA-N	513.620	3.504	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)cc2)CC1	9404808	SIEFAETZQITUOL-UHFFFAOYSA-N	518.592	3.664	0	40	KHAB	
Cc1cc(C)c(NC(=O)CN(C)CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(C)c1	13129686	HMNJSKUFZYLRCN-UHFFFAOYSA-N	508.644	3.946	0	40	KHAB	
COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1	23076234	SVXYBAQSBFDSAS-UHFFFAOYSA-N	520.586	3.834	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C(=O)N1CCCC1	26114811	XULMGXLOFBPFKL-UHFFFAOYSA-N	523.702	3.620	0	40	KHAB	
COc1ccccc1CCCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	30858656	UGYPLNUICABOSU-UHFFFAOYSA-N	509.466	3.749	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)C2)cc1	100090411	PNTUXQOQSYNYFT-HXUWFJFHSA-N	543.667	3.844	0	40	KHAB	
O=c1cc(CSc2nnnn2-c2ccccc2)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]1	100126650	GRCBYJFCMGRXMA-UHFFFAOYSA-N	536.665	3.950	0	40	KHAB	
COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1cccc(S(=O)(=O)N3CCOCC3)c1)CC2	102268174	YXQIKQCUNZSVIP-VWLOTQADSA-N	528.652	3.574	0	40	KHAB	
Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)Nc1ccccc1Cl	102996466	GSIWJYKLRRKLLA-UHFFFAOYSA-N	550.058	3.722	0	40	KHAB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)OCN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(COC(=O)[C@@H](Cc4ccccc4)NC(=O)OC(C)(C)C)C(=O)[C@@H]2[C@H]31	150421812	NHRGBYUCNXYHPJ-BRHNGODKSA-N	826.900	3.524	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	215929917	ZTHBNMYOQTUAFJ-KRWDZBQOSA-N	590.551	3.967	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	222595481	PVYWLRPICYCVHB-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1	222615451	ZSZYESGNALOQNX-QGZVFWFLSA-N	536.000	3.977	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C	222691543	GLTKSWVNGMHBQD-SFHVURJKSA-N	585.508	3.698	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1	222786542	OWIWSQUVCFXKMA-LJQANCHMSA-N	560.072	3.716	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222856431	OWLOSWISWQTQKS-RUZDIDTESA-N	574.099	3.509	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223098963	KAPRTBCXOBYIDF-MHZLTWQESA-N	521.683	3.846	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223195261	KPKBLBLZXNRGDH-HHHXNRCGSA-N	537.682	3.546	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	223510271	IFIKCDIKFROFFE-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223617717	UXZCZJQEYIWCGY-OAQYLSRUSA-N	569.655	3.654	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223788985	PGABBAUWGHDOCV-AWEZNQCLSA-N	537.963	3.817	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223848567	BKDGDOMHEUGTKV-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224409385	FUFRUFKRPSHOPB-VWLOTQADSA-N	583.682	3.875	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224690946	UKQROVFPRJYMQP-IBGZPJMESA-N	547.649	3.577	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	224944896	SJPUUFCAHKIWIW-NDEPHWFRSA-N	567.683	3.959	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	224987346	PFWLXAOSFSLZGW-QFIPXVFZSA-N	529.703	3.760	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225025215	FHRPTDXJKHBFSF-VWLOTQADSA-N	557.713	3.870	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	225026901	HHYYOXRZFFYFJC-OAQYLSRUSA-N	571.671	3.982	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	225196348	IIDUMBHIOYQAMN-QFIPXVFZSA-N	553.681	3.679	0	40	KHAB	
Cc1cc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)ccc1Br	225690137	YKYMQCOAMMPDSO-IBGZPJMESA-N	538.508	3.508	0	40	KHAB	
C[C@H]1CN(C(=S)S[C@H]2CC(=O)N(c3ccc(Br)cc3Br)C2=O)C[C@@H](C)O1	227003409	YIWMFZZHSQXAGI-RBZYPMLTSA-N	522.284	3.971	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260763071	GHEZBCUTMAKVIK-LJQANCHMSA-N	521.655	3.713	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	260863327	BSUUWJWCWLHFIP-XMMPIXPASA-N	517.692	3.603	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)cc1	260954284	UVKSPGPCOYBKRZ-LJQANCHMSA-N	538.508	3.568	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260962902	LJMHRUZUJPFJMV-BWKNWUBXSA-N	517.692	3.882	0	40	KHAB	
CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3CC)CC2=O)cc1	408662736	XPVPXWPAVKFBDC-KRWDZBQOSA-N	517.376	3.723	0	40	KHAB	
Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1	408665365	DTYXISPDRARIAR-CYBMUJFWSA-N	543.201	3.740	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)cc3O)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408821841	KRXOVXXYSDZMCZ-YLVTVWEBSA-N	620.465	3.601	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(Sc5nc(C)cc(O)n5)o4)c(=O)n32)c1	409104465	ZVRNHEBUODZEQD-VGTKIRILSA-N	578.672	3.744	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409154681	OVXMTZQQMRICFM-UFKHLRDRSA-N	668.772	3.519	0	40	KHAB	
COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccco4)CC(=O)N32)cc(OC)c1OC	2093302	AWFYWFABSGPVAC-QFQXNSOFSA-N	501.539	3.672	0	40	KHAB	biogenic
Cc1oc2cc3oc(=O)c(CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c(C)c3cc2c1-c1ccccc1	2112668	VSDVBHKQJAQVAW-SANMLTNESA-N	504.539	3.707	0	40	KHAB	biogenic
COc1cc2c(cc1NC(=S)NC(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)oc1ccccc12	3206239	NBRJFTKDCWVEAH-UHFFFAOYSA-N	525.608	3.742	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc4cc(C)c5cc(C)cc(C)c5n34)CC2)cc1	3534310	BLJNWFZGPIHJPY-UHFFFAOYSA-N	523.684	3.741	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1	6601686	OXPWKMVRQQLGDA-XUZZJYLKSA-N	551.669	3.523	0	40	KHAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc([C@@H]3COc4ccccc4O3)o2)cc1	9428003	JFXMXHIJHPUIDL-QFIPXVFZSA-N	506.540	3.655	0	40	KHAB	
CCOc1ccc(N2C[C@H](C(=O)Nc3cccc(S(=O)(=O)Nc4ccccc4OC)c3)CC2=O)cc1	12546647	SLPOHYHDGFNJDT-GOSISDBHSA-N	509.584	3.886	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H](NC(=O)[C@H]2N3C(=O)c4ccccc4[C@@H]3SC2(C)C)C(C)C)cc1OC	12888662	RPWSMDLNHWKKQC-OBTVHEKISA-N	525.671	3.552	0	40	KHAB	biogenic
O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1F)c1cccc(S(=O)(=O)N2CCOCC2)c1	13148547	NFINNULGABXIPE-UHFFFAOYSA-N	502.951	3.983	0	40	KHAB	
O=c1n(C[C@H](O)CN2CCCCC2)c(-c2ccccc2)c(-c2ccccc2)n1C[C@H](O)CN1CCCCC1	13510033	AJSJNJQHJDWSFO-VSGBNLITSA-N	518.702	3.677	0	40	KHAB	
O=C(NC1CCCCC1)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1	28875330	HSDIXYSRIPFKEK-NGQVCNFZSA-N	620.732	3.705	0	40	KHAB	
CSCC[C@@H]1N[C@]2(C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12	35999825	OQKYSKQSCSKLKF-YCYTWPSCSA-N	568.699	3.702	0	40	KHAB	
O=c1ccn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@@H]2O)c(=S)[nH]1	85408799	DPTFURUZUAETMI-URBBEOKESA-N	502.592	3.534	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	97959021	IUIKYRQBZMGGGO-HRIDGTDGSA-N	634.732	3.892	0	40	KHAB	
CCOc1ccc(CNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	100082045	QZQPSTURNWILAO-UHFFFAOYSA-N	544.626	3.631	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](CC(C)C)N[C@]4(C(=O)N(CC(=O)N5CCc6ccccc65)c5ccccc54)[C@@H]3C2=O)cc1	100182309	PGZILDWXWNYEMZ-FXFRUQBKSA-N	605.695	3.600	0	40	KHAB	
COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1OC	103534829	PLLFGMUIEJUCAR-NFGXINMFSA-N	524.529	3.831	0	40	KHAB	
O=C1c2ccccc2C(=O)N1CCc1nc(CCCCCCCCc2n[nH]c(CCN3C(=O)c4ccccc4C3=O)n2)n[nH]1	103543286	PMDAIMLTWKPYBA-UHFFFAOYSA-N	594.676	3.726	0	40	KHAB	
O=C1NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C(=O)N1c1ccc(I)cc1	103770334	KQCHYTJNLUXAOJ-UHFFFAOYSA-N	540.361	3.916	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCCCOC(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	108448561	PGYVSODQVBCUTN-DEOSSOPVSA-N	569.699	3.986	0	40	KHAB	biogenic
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	150423764	LLIDXSLTGXJBBQ-YKRPGVLCSA-N	647.427	3.684	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222544474	TVEPGWZXDVLCFG-SQJMNOBHSA-N	517.692	3.964	0	40	KHAB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)CC1	222613132	VCPGEHMYQCDGLO-UHFFFAOYSA-N	534.675	3.904	0	40	KHAB	
Cc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(Cl)cc2)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	222778060	WZEBHXNGJVVEFU-HSZRJFAPSA-N	600.137	3.782	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	222781084	PYEHDIIFZDOKFY-KWXIBIRDSA-N	533.644	3.879	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccc(F)cc2)C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1OC	222889715	KSZZHGYZDNNILC-JOCHJYFZSA-N	611.736	3.992	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223038615	BAVICHYVHQHNJN-RUZDIDTESA-N	553.681	3.761	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223038858	QTISFOMBQUSCQF-SMCANUKXSA-N	589.758	3.995	0	40	KHAB	
COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)o1	223209922	TWHBPZZPXRIYDS-DQEYMECFSA-N	506.628	3.823	0	40	KHAB	
COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1	223790414	WUBNAVFGIOFKII-INIZCTEOSA-N	525.465	3.886	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223878001	PXKYMILTMSVOPY-QGZVFWFLSA-N	510.031	3.721	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223950997	GISZNNPFNIWKOT-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224334821	POYHLUJQRSKNMN-MRXNPFEDSA-N	558.484	3.678	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224377593	QQCXDKAATUYTPD-QRQLOZEOSA-N	508.446	3.824	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224635830	TWWRLYNXXCSSNP-XMMPIXPASA-N	520.095	3.869	0	40	KHAB	
CCCCNC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC	224922567	HDGDGRGFFXOSIO-UHFFFAOYSA-N	501.649	3.971	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccc(C)cc2)c1	225027019	SSZIVKYPFVTZKL-UHFFFAOYSA-N	527.624	3.760	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225505416	KSXOZNFKMPBNOH-HHHXNRCGSA-N	597.709	3.919	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1OC	226011307	GAYDETZZWGTBFV-UHFFFAOYSA-N	572.680	3.622	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(Cl)c2)c2ccccc2O1	226051831	TUOMEAXPTWRQGQ-QHCPKHFHSA-N	537.034	3.639	0	40	KHAB	
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1	245190536	OGWKCGZFUXNPDA-MULGQPSZSA-N	824.972	3.518	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	260862682	IPADZOHDBYLCFT-HHHXNRCGSA-N	537.682	3.626	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C	260907798	XCBDKVSHVUZJJG-LJQANCHMSA-N	538.508	3.774	0	40	KHAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)cc(C(=O)OC)c1	408620904	KFVDCBYBYUACIC-UHFFFAOYSA-N	552.605	3.727	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1cccc2ccccc12	408651724	DQKGMMZRUAYXJE-OAHLLOKOSA-N	500.338	3.822	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1Br	408660071	UNGSUAAWDMAYJS-ZDUSSCGKSA-N	543.201	3.740	0	40	KHAB	
O=C(NCc1cccnc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1	408693149	AEHDPVAETWXSTC-UHFFFAOYSA-N	527.046	3.846	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(Br)c3)c(=O)n2[C@@H]1c1cccs1	408779721	IXZZJVOJFXTHOR-DPWKNNTCSA-N	503.443	3.931	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408824078	PGQULIAMSPWSOG-XXMKCSCWSA-N	522.623	3.690	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409023544	GSKZMHUEAGLLHB-XPTPWUFLSA-N	580.666	3.951	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409107776	SZHHQFKRPACXME-GKKFRVOYSA-N	557.672	3.980	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	409134139	NSHZUOLNJVGOGR-MRJHHRETSA-N	602.894	3.569	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@H]1c1cc(OCC)c(OC)cc1Br	409152840	KDISZYIMMJHGPJ-DVUZPASPSA-N	684.609	3.969	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)ccc1OC(C)C	409196581	PXKPKXYHIFQKEA-HAHDFKILSA-N	511.600	3.994	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CCN(Cc4nc(O)c5ccccc5n4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	604405541	PTUNZIVNXRTTKH-KMRXNPHXSA-N	682.778	3.657	0	40	KHAB	biogenic
Cc1nc(CCC(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)cc([C@H]2CCCN2S(C)(=O)=O)n1	643560186	OLMHTDUVOLKMQG-MUUNZHRXSA-N	611.809	3.735	0	40	KHAB	
Cc1nn(C[C@H](O)COc2ccc(OC[C@H](O)Cn3nc(C)c(Br)c3C)cc2)c(C)c1Br	827986	BHMXWPKGUYHTGK-HDICACEKSA-N	572.298	3.718	0	40	KHAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)Nc1nc2ccccc2s1	3224376	KPFUGDQUMQWUEV-UHFFFAOYSA-N	507.593	3.839	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cc(C(=O)N3CCC[C@H](C)C3)ccc2Cl)c(=O)n(-c2ccccc2)n1C	6132608	ADZGRZZIIUSHCP-INIZCTEOSA-N	503.024	3.811	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1	6134183	SWLGCEMLPZYXHG-HXUWFJFHSA-N	501.559	3.653	0	40	KHAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)cc1	6860692	ZJNOJWHYVQZIDG-HSZRJFAPSA-N	521.643	3.842	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4)c(C)s3)cc2)CC1	8872454	JJEGQWQBQHHGQB-UHFFFAOYSA-N	514.629	3.834	0	40	KHAB	
CC(C)N(CCNC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)Cc1ccco1	9831386	HFHOSGDEVHSOFC-UHFFFAOYSA-N	512.614	3.645	0	40	KHAB	
O=C(NCC(=O)N(CCc1ccccc1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1	12489174	MZNQQLAKTYBWSI-OZXSUGGESA-N	505.640	3.586	0	40	KHAB	
CCOc1ccc(C(C)=O)cc1CC1(Cc2cc(C(C)=O)ccc2OCC)C(=O)N(C)C(=O)N(C)C1=O	14360299	PESSTLHYMIGTTB-UHFFFAOYSA-N	508.571	3.711	0	40	KHAB	
Cc1cccc(N2CCN(C(=O)COc3ccc(N(Cc4ccccc4)S(C)(=O)=O)cc3)CC2)c1C	22231396	RDTPYVRQGARYRJ-UHFFFAOYSA-N	507.656	3.997	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NC[C@H](c2cccs2)N2CCOCC2)c1	32721168	ITGNONFBDGJARD-JOCHJYFZSA-N	515.657	3.669	0	40	KHAB	
CCO[C@H](C)SCC(=O)NC[C@H](CCC(=O)Oc1c(F)c(F)cc(F)c1F)NC(=O)CS[C@@H](C)OCC	71788585	UFSIKVGARWRNPQ-KKUMJFAQSA-N	572.643	3.761	0	40	KHAB	
O=C1[C@H]2[C@@H](Cc3ccccc3)N[C@]3(C(=O)N(CC(=O)N4CCc5ccccc54)c4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1	98007029	YGUJCLINQPHMLA-PLUYPHSKSA-N	596.687	3.834	0	40	KHAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C[C@@H]3CCCO3)cc2)sc2c1CC(C)(C)NC2(C)C	100911009	QRBKIRKKUKQYED-KRWDZBQOSA-N	549.715	3.746	0	40	KHAB	
COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C	102744641	WWHDJJDKTKLCPB-UODIDJSMSA-N	542.523	3.838	0	40	KHAB	
COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c2)cc1	103133571	GDQVZHXRACDVQT-UHFFFAOYSA-N	593.010	3.749	0	40	KHAB	
NC(=O)c1ccc(NC(=O)COC(=O)CCc2nc3cc(C(F)(F)F)ccc3n(Cc3ccccc3)c2=O)cc1	103135820	GJKIIIMFDMAWOB-UHFFFAOYSA-N	552.509	3.677	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	105511842	FJEBSRUTZVLCHB-JCAJYURWSA-N	543.439	3.583	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccc(F)cc3)S(C)(=O)=O)cc2)cc1	112236609	JWCAGVDHJKXZFJ-UHFFFAOYSA-N	535.619	3.820	0	40	KHAB	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C[C@H](OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918338	RUEZRUSCFUKLOZ-DEUQAICHSA-N	512.536	3.861	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)c2ccccc2)cc1	140115805	KJSIANFLXPJCCK-UHFFFAOYSA-N	561.682	3.615	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(Cl)ccc1Cl	216360218	XSUOGKPBSZLAIZ-UHFFFAOYSA-N	558.469	3.769	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	222661494	DLLQQMNXHRAUNU-VWLOTQADSA-N	602.551	4.000	0	40	KHAB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)c1ccc2c(c1)OCCO2	222706993	OQOVWBWVLOQLCV-MRXNPFEDSA-N	523.449	3.640	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222746814	XZLGZUVONVTKBO-INIZCTEOSA-N	500.448	3.540	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222796296	KTUJITPDLCUBNA-LJQANCHMSA-N	506.068	3.611	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222827913	JUYMFHMDJGEKJZ-QHCPKHFHSA-N	568.534	3.864	0	40	KHAB	
CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1)S(C)(=O)=O	223115919	JRGFFANKYPLHNR-SANMLTNESA-N	542.101	3.530	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223218217	LVUDFWWOZXZGRD-ZWKOTPCHSA-N	524.481	3.547	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223254741	RUTBWVHBZXQORH-GOSISDBHSA-N	520.866	3.966	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)NCc2nc(-c3cccc(Br)c3)no2)s1)c1ccc(Cl)cc1	223596755	KFLBNRALMRALBD-UHFFFAOYSA-N	555.823	3.735	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223780415	BTUWJXWSBFPRPE-HSZRJFAPSA-N	541.089	3.816	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O	223993668	HXPDPFLTDGIZKU-IBGZPJMESA-N	509.628	3.691	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)s1	224954895	FUZFTZJRWSYQOU-UHFFFAOYSA-N	538.698	3.668	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224965590	VUUBXCHSNCBMQI-CQSZACIVSA-N	536.428	3.981	0	40	KHAB	
Cc1cc(Nc2ccc(F)cc2)nc(NC(=S)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)n1	225228208	LQEKYKOYGHSVIQ-UHFFFAOYSA-N	500.625	3.939	0	40	KHAB	
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1NS(C)(=O)=O	225476690	BSQPKJFZJUBOPG-NWVWQQAFSA-N	527.672	3.619	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225486271	YUNCTLOQACYFPJ-IBGZPJMESA-N	602.507	3.579	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225630498	BZUQWKFFSCUPOE-FDDCHVKYSA-N	541.089	3.814	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225741968	ZWKQAYHIRPXUJD-VJGNERBWSA-N	515.654	3.740	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4ccccc4)c4sc(=O)[nH]c4S[C@H]23)cc1	245228799	FSZDTZYDUGCYOV-AWOLDDKUSA-N	531.659	3.857	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3cc(OC)ccc3OC)Oc3ccc(C)cc32)cc1	260793441	JLWYHHUGXUEIBX-HFJWLAOPSA-N	526.611	3.855	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	260921966	GRKRSXIVNHHWAI-RBUKOAKNSA-N	524.083	3.837	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	260978174	ARKSXXFPWRDIGZ-OALUTQOASA-N	538.508	3.856	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	261005528	SKJDGRMGRGVMQS-YADHBBJMSA-N	547.718	3.972	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4cccc(C)c4)CC3)cc2)cc1	408682589	ZQPNDYACWVJOMS-UHFFFAOYSA-N	557.694	3.985	0	40	KHAB	
Cc1ccc(C)c(NC(=O)CN(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)c1	408781040	QMMGOXHNUUMDRA-UHFFFAOYSA-N	504.612	3.935	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cccc(OC(C)C)c4)c(=O)n32)cc1OCC	408941157	JXWACKWCCJCZEY-TZPPZLRXSA-N	522.623	3.603	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409101179	AHABOQZWFMUFPN-QAHUDSGCSA-N	512.635	3.660	0	40	KHAB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(OCC(=O)O)cc3Br)C2=O)cc1	409101901	ZEZULGPWTLKHCX-DJKKODMXSA-N	565.398	3.995	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1cccc(OC)c1	409118678	PKZJYARGECAIJR-OKAHBUAWSA-N	551.624	3.575	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4OC(F)F)c(=O)n32)cc1	409169479	PZAKFNANFZGWQI-WVWKGNOCSA-N	514.550	3.797	0	40	KHAB	
Cc1cc(C)n(CCC(=O)N2CCC3(CCCCOC[C@@H]4CCCN4C(=O)c4ccccc4OC3)CC2)c(=O)n1	643563929	KNMBYYMBRODVDU-VWLOTQADSA-N	550.700	3.743	0	40	KHAB	
CCN(CC)CC(=O)N1CCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C(=O)N(C)CC1	643567379	DYFKANWECJJPLE-UHFFFAOYSA-N	500.643	3.974	0	40	KHAB	
CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cn3nc4ccccc4n3)Cc3ccccc31)N2CC1CC1	643577502	OKKMRIDVUFYCFU-RPBOFIJWSA-N	500.647	3.850	0	40	KHAB	
CN1CCCCCCCCO[C@@H]2CN(C(=O)CCn3nnc4ccccc43)C[C@H]2Oc2ccccc2C1=O	643582023	HZBCKLLZBSBWSL-KAYWLYCHSA-N	519.646	3.923	0	40	KHAB	
COc1cccc(NC(=O)N2CC[C@H]3CC(=O)N(CC4CC4)C[C@H](O)C(C)(C)COCCC[C@H]3C2)c1	1534604486	OUANZDGXFWDSAB-HWBMXIPRSA-N	501.668	3.991	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1	902484	BOHPAIZYXZVZSG-MUUNZHRXSA-N	578.670	3.654	0	40	KHAB	
Cn1cccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	922740	JNCNPOBAAVQMCY-NDEPHWFRSA-N	528.613	3.764	0	40	KHAB	
CCOC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccc(OC)cc3)=CC(=O)N2[C@@H]1Cc1cccc(OC)c1OC	1442118	XGGCBMZWGFMFHT-HXUWFJFHSA-N	551.621	3.928	0	40	KHAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)Nc1ncc(C(F)(F)F)cc1Cl	3263243	GLAWYAWZCSJADE-UHFFFAOYSA-N	576.764	3.877	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N	6445467	WYKLKKXFXQXJJI-JOCHJYFZSA-N	534.667	3.876	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6462161	JJXWNCWWUOYRAZ-QHCPKHFHSA-N	562.652	3.770	0	40	KHAB	
CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccccc1F	6501127	JKDWAVLZMNRUQP-QFIPXVFZSA-N	524.597	3.757	0	40	KHAB	
COc1cc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2cnccn2)cc(OC)c1OC	6906322	OTUWCRQSZYVNKP-VWLOTQADSA-N	516.554	3.796	0	40	KHAB	
O=C(NCc1ccc(F)cc1)[C@@H](c1ccccc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	8772925	XFBHYCPLYBMPEN-YIXXDRMTSA-N	501.562	3.636	0	40	KHAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2cc(F)ccc21	9722971	QPRXNYIUGSVCHL-OONGNWCQSA-N	505.637	3.896	0	40	KHAB	
COc1ccc([C@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2)N2CCOCC2)cc1	12526170	YTEBGZCBMQNBSS-SANMLTNESA-N	527.618	3.747	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H](c1ccccc1F)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13028322	OBMXUUXZMASPIB-KDYSTLNUSA-N	501.562	3.636	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(C)cc2)CC1	14154103	XVVQILGSDZSYIG-UHFFFAOYSA-N	514.431	3.798	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1	15230000	HZYIPOWLUYOAKW-UHFFFAOYSA-N	528.627	3.584	0	40	KHAB	
COc1ccc(N(CC(=O)N[C@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	20011314	QSQJPSVCQBYLAH-GOSISDBHSA-N	514.600	3.794	0	40	KHAB	
Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2c1	20079668	MQDGFHGSIKLMML-LXFBAYGMSA-N	527.673	3.839	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)cc2)n1	59522865	ZPRDAVUQCOIYSV-LJQANCHMSA-N	543.671	3.710	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1	60060562	WLXBNEQIFOJWIE-UHFFFAOYSA-N	529.640	3.841	0	40	KHAB	
COc1ccc(CCNC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)cc1OC	97986890	ZQMKZLWUXQBBKM-UHFFFAOYSA-N	529.572	3.540	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2c[nH]c3ccccc23)cc1C	100325815	MCRBXGHMBHVDSC-MHECFPHRSA-N	546.653	3.606	0	40	KHAB	
COc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335105	ZNNMMANATMOFKC-DCFHFQCYSA-N	579.679	3.584	0	40	KHAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	113944860	YHTLPRJEKCMGON-KRWDZBQOSA-N	540.469	3.646	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(=O)(=O)c2ccccc2)cc1OC	140085916	VTTXDMNHLQEFGK-UHFFFAOYSA-N	582.660	3.734	0	40	KHAB	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	149462245	OFIBQNGDYNGUEZ-KJNQLLBQSA-N	594.734	3.991	0	40	KHAB	
CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)C1=O	205760937	NSSNDZLYCWMXAQ-LFYBBSHMSA-N	537.182	3.663	0	40	KHAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O	216395505	GPMBPNNQZOYNIZ-HSZRJFAPSA-N	545.687	3.694	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	222469065	UBELTJCVGLVCMR-AWEZNQCLSA-N	520.866	3.885	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222508709	WUNWOFFIOFSEQV-AREMUKBSSA-N	525.646	3.595	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1	222660394	KUXFLGGBLCYDLC-SFHVURJKSA-N	512.584	3.548	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223046794	YUFOYIQZEOOAFZ-IBGZPJMESA-N	521.655	3.713	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	223454803	LXBIAZCXYUZNNY-FQEVSTJZSA-N	521.655	3.714	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223648372	KGUJRXIGNLESEJ-HSZRJFAPSA-N	517.692	3.800	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223740384	MCGZMZJIDVIZNT-QHCPKHFHSA-N	508.084	3.993	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223948302	WOEGDQKJOAJBKC-INIZCTEOSA-N	589.350	3.921	0	40	KHAB	
CCOc1ccc(N(Cc2ccc(C(=O)NCc3ccc(CN4CCOCC4)cc3)cc2)S(C)(=O)=O)cc1	224583091	SDSKBDPBKDXKGF-UHFFFAOYSA-N	537.682	3.814	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224584726	AFLVLOZZHAGLDY-SANMLTNESA-N	529.703	3.890	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224727042	FXSPSIAKHLBJDZ-HSZRJFAPSA-N	565.692	3.905	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	225391968	ZVEHDVDCQHVQJG-NHCUHLMSSA-N	517.692	3.917	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	225650645	IEFSHFOOIYHZCN-UGKGYDQZSA-N	521.655	3.713	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260763135	GMSBJUPQMHQEFU-GOSISDBHSA-N	522.067	3.591	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260847157	CQNBSUBIXAMHCV-LJQANCHMSA-N	538.508	3.774	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3ccc(Cl)cc32)cc1	260934945	NQQWECYRLOXQAQ-MZNJEOGPSA-N	549.070	3.886	0	40	KHAB	
CCCc1nc(S/C(=C\c2cc(I)c(OCC(=O)OCC)c(OC)c2)C(=O)O)n[nH]1	408632860	UHYDBYHQADGMSR-ZROIWOOFSA-N	547.371	3.530	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1	408641814	NDJMJDDKAYQGBL-GBWAXLIHSA-N	547.405	3.965	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1	408689863	ZKTWONIKGOWLTH-AGTZKDDFSA-N	566.610	3.873	0	40	KHAB	
CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2)cc1	408695255	PPHQCFMPFVCPLL-UHFFFAOYSA-N	513.641	3.971	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC(=O)OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408936250	HIRPOBAREXOIOS-QTQKINJDSA-N	659.555	3.908	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccccc3OCC(F)(F)F)c2=O)=N1	409029766	BEXXFOKBVCOCET-UBXANZILSA-N	502.514	3.739	0	40	KHAB	
O=C(Cn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c2cc(Br)ccc21)NC[C@H]1CCCO1	409127253	QJUDHCHNOCKGES-WVGJEZMVSA-N	539.455	3.961	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)ccc1OCC(=O)N1CCOCC1	409205336	HESJBPNRKPAOCM-UUYOSTAYSA-N	560.028	3.570	0	40	KHAB	
CN1CCCCCOc2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2Cc2cccc(c2)C1	643579924	LQSHPFGRZSJCJR-UHFFFAOYSA-N	521.683	3.892	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCOc2ccccc2OC)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643585288	WARWOIGEOGCNIV-VMPREFPWSA-N	644.769	3.518	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(=O)c4ccc(OC)cc4)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2185113	HHPPIEGUFBTIMY-UPWSPCOFSA-N	598.633	3.755	0	40	KHAB	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2C=CC3(c3ccccc3)[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]23)cc1	6973759	KAOMPRBGVYBHHH-IZLATZTISA-N	534.568	3.753	0	40	KHAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1	12711509	LSDDVRLCWYOLHC-OAQYLSRUSA-N	509.632	3.752	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21	13023715	DHVKSUHJVZSTDB-SANMLTNESA-N	500.603	3.910	0	40	KHAB	
Cc1ccc(N2C(=O)[C@@H]3[C@H]([C@H](O)c4ccc(Cl)cc4)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	13734814	GOIXEKAKNYGVGJ-OOIXFGODSA-N	501.970	3.615	0	40	KHAB	
NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1	15913169	LKTZGJDGZKYHDJ-NRFANRHFSA-N	509.559	3.523	0	40	KHAB	
COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1OC	16227489	QFHGHKPCNHFZOC-UHFFFAOYSA-N	507.461	3.826	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)cc2c1	19941399	NSUNPALIFBJAQG-UFHPHHKVSA-N	527.673	3.784	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1	20009459	KOMHRHSXUWDDJF-QFIPXVFZSA-N	503.020	3.606	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F	24635127	PECQHMGGWNZVQM-UHFFFAOYSA-N	527.565	3.989	0	40	KHAB	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	25330387	MVPZYEYAZZIZIZ-FQEVSTJZSA-N	519.623	3.513	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)CSc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1	59417636	YCSIBZRTNYWXPS-UHFFFAOYSA-N	505.643	3.988	0	40	KHAB	
C[C@H]1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccc(OC(=O)CN3C(=O)c4ccccc4C3=O)cc21	100115719	XPVGIQNHDBGTRC-SFHVURJKSA-N	565.582	3.803	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1	100284074	HBTPYCUNBSDTSW-DEOSSOPVSA-N	529.622	3.846	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCC2=CCCCC2)C(=O)CNC(=O)c2ccco2)cc1OC	100412980	BTSRQWPNWOACEN-FIPFOOKPSA-N	553.656	3.782	0	40	KHAB	
Cc1cccc(C)c1NC(=O)CN1C(=O)[C@@]2(CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2ccccc21	101407614	RSEMLOCPMGWVCI-LJAQVGFWSA-N	547.579	3.727	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)[C@@]3(N[C@@H](CC(C)C)[C@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]43)c3ccccc32)cc1	102038665	RHPXSPCRSBATBH-BCZYHNNCSA-N	536.632	3.999	0	40	KHAB	
CC(C)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	102245693	XRUKEHGUQKUWGF-PMERELPUSA-N	567.734	3.873	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	109724926	HMAYSILCUSZSEV-KMBIYUNPSA-N	536.650	3.993	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c(Cl)c1	215967296	AMYODUQAWLCLRO-UHFFFAOYSA-N	536.775	3.526	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222371786	IDIKATAIINDVCZ-HNNXBMFYSA-N	519.973	3.597	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222634012	XEYCYDQBLDMTGA-OAQYLSRUSA-N	516.010	3.716	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	222956438	SVEYVXBVGJASIK-HXUWFJFHSA-N	527.618	3.937	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	223376833	CVWPFLNYSZSQBZ-AREMUKBSSA-N	523.655	3.752	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223599948	RIQBMMBNCZADKT-DEOSSOPVSA-N	517.692	3.800	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	223665073	AWXZNLIRFOJWQP-XMMPIXPASA-N	517.692	3.964	0	40	KHAB	
Cc1ccc(CN(c2ccc(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)cc2)S(C)(=O)=O)cc1	223844363	FWSGSTJQEDTTKB-IBGZPJMESA-N	500.642	3.856	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223990818	VCGMTZVWHZSPHE-HXUWFJFHSA-N	557.644	3.592	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224285602	SNRDSYQPYHCNCZ-LJQANCHMSA-N	544.899	3.812	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224354205	ZPOUAFPHKIQITG-SANMLTNESA-N	583.682	3.529	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	224662405	LOPDNCRKNRMAKW-SFHVURJKSA-N	542.073	3.976	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224684964	YAGAQXIJKVEFPP-NRFANRHFSA-N	524.083	3.694	0	40	KHAB	
COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NS(C)(=O)=O)c2)c1C	225478635	WPGQAEFHBLOSPI-BJKOFHAPSA-N	529.688	3.704	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225615327	OYIHHLXSSLZHHL-DEOSSOPVSA-N	554.068	3.651	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225623393	QXQATVSDUIVKEX-PGRDOPGGSA-N	554.109	3.845	0	40	KHAB	
CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3[C@@]1(C)[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]21	245232484	VYXWNPGKYXPJNL-SOWCFKJTSA-N	526.589	3.744	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260704302	AIFTWTNFFIUIEM-MRXNPFEDSA-N	560.500	3.719	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3c(O)ccc4ccccc34)c2=O)=N[C@H]1c1ccc(OC)cc1	408733063	VMVFUBUXFFQUMS-GJFKPFFXSA-N	500.576	3.775	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(O)c(OC)c4)c(=O)n32)c1	408770593	ZHTPGVDGAVBPHB-LMSRTUJASA-N	527.602	3.597	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)OCC)c(OCC)c3)c2=O)=N1	408868192	MTWLGYCRTBZJGV-OGEXXFCLSA-N	638.739	3.936	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408914142	VRRIJCIIVQMDOK-WVWKGNOCSA-N	531.005	3.998	0	40	KHAB	
CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2OC)N[C@H]1c1cc(OC)c(OC)c(OC)c1	408991011	PJCVVCQQPVCRTP-QHCPKHFHSA-N	529.615	3.930	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc(I)c1O	409194399	BIRSRTBXRJVAKW-CEITULEQSA-N	505.330	3.774	0	40	KHAB	
CCOc1ccc(NC(=O)[C@H](OC(=O)c2cccc(OC)c2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)cc1	409375978	RPOHTLFOKQRVEH-DNQXCXABSA-N	537.521	3.577	0	40	KHAB	
COc1cc(CN2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)ccc1OCCN1CCC(C)CC1	585271594	GGLZVKZUXVDRGZ-WJOKGBTCSA-N	522.734	3.565	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cc(-c3ccc(F)cc3)n(C)n2)Cc2ccccc21	643554362	HJONRFIEAOMZHI-UHFFFAOYSA-N	521.637	3.962	0	40	KHAB	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@H]1[C@H]2C	2061000838	WXMARHKAXWRNDM-UKTAEXSSSA-N	576.771	3.538	0	40	KHAB	
COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)cc1	931317	MWEMDLPXCNVNFH-UHFFFAOYSA-N	516.645	3.965	0	40	KHAB	
COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@@H]1c1ccccc1Cl	2257692	IPXMNNSPEWKMMG-QFIPXVFZSA-N	510.974	3.938	0	40	KHAB	
CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2c(Cl)cccc2Cl)C(C)C)c1C	3331298	XBHOZJJKIOKOGL-SFHVURJKSA-N	533.430	3.844	0	40	KHAB	
CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3I)cc2)CC1	4109439	TYMGOPGEKJAXTH-UHFFFAOYSA-N	536.439	3.867	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	6194968	XNUACXLCGBQSCV-XMMPIXPASA-N	541.578	3.708	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3cccs3)C[C@@H]3CCCO3)cc2c1	6282616	DLMWVBYPDWQXJU-WATLYSKOSA-N	536.658	3.534	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@@H]1c1cccc(OC)c1	8400202	PILIPORTTPKCQO-OCEWKHMESA-N	558.612	3.854	0	40	KHAB	
CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCCCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12	11867014	SKYOLEKBFFJAAM-ZTOMLWHTSA-N	512.647	3.873	0	40	KHAB	
C[C@H]1Cc2ccccc2N1C(=O)COC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1	12563037	OKIPDLRLYFCJBU-FNZWTVRRSA-N	504.608	3.886	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)c2)cc1	12616552	PJDIJWZIGGGXPJ-UHFFFAOYSA-N	510.355	3.993	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1	59882947	MWDJSZFAOKWEID-UHFFFAOYSA-N	531.656	3.826	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)C(=O)O	79228397	GPARBZTZAHGRDH-IPMUCMBBSA-N	610.745	3.664	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(C(=O)NC(C)C)c3)cc2)cc1	100097095	OVAKPTKAFRKYCG-UHFFFAOYSA-N	547.655	3.834	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1OC	100276436	LHYBGWCORGQJAS-HHHXNRCGSA-N	562.602	3.918	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](c2ccc(C)o2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1	100324775	RWRYEYQCWOUYBC-JOCHJYFZSA-N	537.573	3.578	0	40	KHAB	
Cc1ccc(NC(=O)COC(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)c(Br)c1	103005339	BLOBWZKJURFTAL-UHFFFAOYSA-N	616.472	3.709	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	103521846	MMNUQQYQOPVVFV-YBLWUUOLSA-N	554.990	3.776	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	150470999	OQXHPXSUXPYFIS-ZMUHTPIZSA-N	702.308	3.722	0	40	KHAB	
COc1cc(C)c(Br)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(Br)c(C)cc2OC)[C@@H](C)C1	222253356	JUSNWAWLPGXSHV-HNNXBMFYSA-N	626.389	3.929	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222549584	QILHWNJQWIEORN-QHCPKHFHSA-N	566.120	3.989	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(I)cc1	223026993	YWLDMYFZXRURHO-AWEZNQCLSA-N	545.215	3.986	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	223479042	GCFJYNPEJXGJGH-AREMUKBSSA-N	525.646	3.925	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223481277	PBNOKLMDVCOMCV-VWLOTQADSA-N	547.599	3.646	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(C)c1	224218273	QKRAYBVWGARAKE-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOCc3ccccc3)Oc3ccc(Cl)cc32)cc1	224524119	WXSVWSGQZMDOTI-DEOSSOPVSA-N	517.003	3.638	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCCC2)c1	224722211	BFGUJSMGBMVGJA-NRFANRHFSA-N	532.682	3.613	0	40	KHAB	
Cc1cc(I)ccc1N(CCCC(=O)NCCOc1ccccc1Cl)S(C)(=O)=O	224834962	IBGWUXZVXUBDIB-UHFFFAOYSA-N	550.846	3.994	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224930361	DJHLRTXUUXHHQI-XMMPIXPASA-N	561.701	3.550	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N(C)Cc1nc(-c2cccc(C)c2)no1	224995960	PIADZJNUGAGVBP-UHFFFAOYSA-N	512.632	3.819	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	225014235	RSLUDFNSTYGZDL-JOCHJYFZSA-N	553.681	3.843	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225086057	SGCQHIFFKVJKJD-FGZHOGPDSA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	225395980	VKAHSZYNZSNDSE-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225539546	ZBFYACXEGVTWJM-SANMLTNESA-N	565.692	3.656	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1	225791269	VSBJGPCHGFUEPQ-UHFFFAOYSA-N	564.110	3.766	0	40	KHAB	
NC(=O)Cc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1	226034432	AONHRIBPLWYBIL-UHFFFAOYSA-N	550.862	3.960	0	40	KHAB	
CNc1nc(-c2ccc(OC)c(NC(=O)COc3ccc(S(=O)(=O)NC(C)C)cc3C)c2)cs1	226054556	WNKRYLDCAWLDPQ-UHFFFAOYSA-N	504.634	3.873	0	40	KHAB	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@H]2C=C[C@@]3(c3ccccc3)[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]23)cc1	245231840	KAOMPRBGVYBHHH-FEASWCKDSA-N	534.568	3.753	0	40	KHAB	
CCn1cc(CN2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c(C)n1	257325974	WVFRAMVNPIIYPL-HHHXNRCGSA-N	502.103	3.999	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)c1	260828174	LXZUZABFLYHTJU-LSYYVWMOSA-N	561.704	3.857	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(OC)c1	260929410	WFNIXNSUJWRKMZ-QGZVFWFLSA-N	574.527	3.966	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	260985084	OWRYBANWAREXTB-UTKZUKDTSA-N	512.047	3.967	0	40	KHAB	
COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)cc1	408530466	LETIUCRCPAQMFM-UHFFFAOYSA-N	501.004	3.838	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NCCCOC)c2ccc(F)cc2)cc1	408630181	OXDOEFNVNWQYIJ-UHFFFAOYSA-N	543.617	3.825	0	40	KHAB	
COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)cc1	408635872	IRYDONRGQGSYFC-UHFFFAOYSA-N	515.031	3.833	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)cc1	408687381	USMDWCDHECXJHP-GOTSBHOMSA-N	504.539	3.751	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)ccc4OC(C)=O)c(=O)n32)cc1OCC	408947501	QGGDDCNJTLHTJD-JDQXFBDKSA-N	601.475	3.503	0	40	KHAB	
CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)c4ccccc4)C3=O)cn(CC(=O)NCCOC)c12	409134862	PUYORCHTJYZPTK-UCQKPKSFSA-N	505.596	3.886	0	40	KHAB	
CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1[C@H](C)NC(=O)c1ccc(C)cc1	409136847	VCFBVJDEAAGBOK-HNNXBMFYSA-N	526.688	3.867	0	40	KHAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NC[C@@H]4CCCO4)c4ccccc34)NC2=S)cc1	409141086	UDJGGHVGPGYYQA-KUOTXRDYSA-N	504.612	3.597	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c2=O)=N1	409149297	ATBNQCCPRNLRCY-QKJBWNOYSA-N	545.661	3.712	0	40	KHAB	
COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(O)nc(N)nc43)C[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	584578037	MYYFNUIYWITFIV-ZNZIZOMTSA-N	569.618	3.788	0	40	KHAB	
Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)CN3CCCCC3)C2)cc(C)c1Cl	585285215	CTDDOWOHIMQWQJ-NDEPHWFRSA-N	520.114	3.804	0	40	KHAB	
Cc1ccc(F)c(NC(=O)CN2CCC3(CCCCNC(=O)c4cccc(C)c4OCCCNC3=O)CC2)c1	643557302	YERYZHUHJVHMEE-UHFFFAOYSA-N	538.664	3.962	0	40	KHAB	
Cc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCN(C(=O)CCn1ccnc1)CCO2	643581671	PBIPVWSTVUTVAB-UHFFFAOYSA-N	513.598	3.787	0	40	KHAB	
COc1cccc(OC[C@H]2CCCN(CC(=O)N3CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(=O)c4ccccc4F)C[C@H]3CC(C)C)C2)c1	643586703	SMMJRKKZWOCMMX-OKYHRFMASA-N	701.877	3.858	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1OC[C@H](N)Cc1ccccc1)C(C)C)C(=O)O	2037879740	NETRERMTUQECRW-UHVVYFEBSA-N	518.054	3.659	0	40	KHAB	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1OC[C@@H](N)C(C)C)C(=O)O	2037879928	XRXHHQLUNSGDSK-VJBWXMMDSA-N	518.054	3.659	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	6074976	XNJPYLHDEMCHDW-QHCPKHFHSA-N	522.993	3.977	0	40	KHAB	
CCC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccc(F)cc1	6501300	XAVCNBPXLXVYLL-HXUWFJFHSA-N	512.586	3.613	0	40	KHAB	
Cc1ccc(CN(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	8829257	PONOHZQTZBEKML-BVAGGSTKSA-N	505.640	3.852	0	40	KHAB	
CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(NS(=O)(=O)CC)cc3)o2)cc1OC	13151214	VDHIXDCBGBYNEY-UHFFFAOYSA-N	504.590	3.830	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(=O)(=O)c2ccccc2)c1	19933084	YEKXDKQTBWCNSL-UHFFFAOYSA-N	520.611	3.710	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)c1	20079888	NMOAKMKQGJHLTP-UFHPHHKVSA-N	527.673	3.839	0	40	KHAB	
COc1ccc([C@H](CNC(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)N2CCCC2)cc1	32960837	AWJMFJOVGKOOBD-ABYGYWHVSA-N	500.599	3.569	0	40	KHAB	
Cc1ccccc1NC(=O)[C@H]1[C@H](c2c(C)nn(C)c2C)[C@@H](C(=O)Nc2ccccc2C)C(=O)C[C@]1(C)O	35678739	CRZOLSVNWPMZBE-OSSDZZHWSA-N	502.615	3.971	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59852062	LXANQQHMUOZCOX-UHFFFAOYSA-N	583.732	3.616	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c2ccccc2)cc1	59852353	LLUZQMBMBPQGLA-UHFFFAOYSA-N	551.650	3.728	0	40	KHAB	
Cc1ccc(C(OC[C@H]2O[C@@H](n3cc(Br)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1	70664782	SKUBMCFJEDLPSK-CITHKVLSSA-N	607.501	3.852	0	40	KHAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4cc(C)c(Cl)cc4C(C)C)o3)[C@H]2SC1	97966055	KJTYHADBPJJJNZ-PXDATVDWSA-N	563.028	3.859	0	40	KHAB	
COc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C(=O)O)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@H]1C[C@H]1CCCCC3	100073798	IVROMYPOGKZNLP-ALCRNJQQSA-N	554.644	3.717	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)cc1	100336911	VBKLDKWUECALCF-RNWIMVQKSA-N	541.608	3.581	0	40	KHAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(F)c5)sc4n3)CC2)cc1	101978707	WEXUQWWZTJDUQM-UHFFFAOYSA-N	527.647	3.587	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nnc(C)o4)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	105982883	RPLNDERCZFVOKA-LPRAYXGFSA-N	536.635	3.967	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1)c1ccc2c(c1)OCO2	112236720	AALRIDWVMDOPKI-UHFFFAOYSA-N	545.639	3.628	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	139685913	SOPBCDNGGDTTDF-UHFFFAOYSA-N	624.137	3.984	0	40	KHAB	
COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c(OC)c1OC	216360369	VFPYUKASWFTWOO-UHFFFAOYSA-N	531.458	3.877	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	222659369	KUWYPFLABAJJSV-VWLOTQADSA-N	572.525	3.910	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	222883057	WXIHFTGXFISMLS-DEOSSOPVSA-N	521.655	3.713	0	40	KHAB	
O=C(NCc1ccco1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223295020	VKLNDCTYZGHCDI-WJOKGBTCSA-N	603.697	3.766	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	223528215	ZEQUVDOHXITTNA-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223617379	QQVFRWDSJHSMSV-NRFANRHFSA-N	571.671	3.900	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223617448	CSQGYIJWNVXXLW-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223644944	GQLYMNFKJZWTOT-QFIPXVFZSA-N	568.534	3.946	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223656879	DQJPWCPYBRCWHX-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1Br)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C	224123807	CVCDGRXTKIJMTQ-IBGZPJMESA-N	538.508	3.713	0	40	KHAB	
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3nc(-c4ccc(C(C)(C)C)cc4)no3)s2)cc1	224194084	BCSPVAZPRTYQOC-UHFFFAOYSA-N	512.617	3.925	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224888985	GVWDOJGKFRRIQI-QHCPKHFHSA-N	524.083	3.694	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225170949	BXGFBOVNDBHDFY-LJQANCHMSA-N	529.634	3.617	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	225590828	FNFKPUHAIIIVIT-GOSISDBHSA-N	512.047	3.967	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225635240	GBTXQBBUDMFTJG-GCJKJVERSA-N	534.078	3.987	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260811614	STLJUJJAHNXKFI-HXUWFJFHSA-N	503.640	3.766	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	260865939	AJEUZHREGQHQKS-OALUTQOASA-N	538.508	3.590	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	260927813	AVNWRNPYHRUYQV-HXUWFJFHSA-N	533.666	3.857	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1Cl	408623162	DOLULMYKEVKOHJ-UHFFFAOYSA-N	576.071	3.743	0	40	KHAB	
COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)cc2C1=O	408683467	IDHIMPUJBSYEGU-UHFFFAOYSA-N	509.740	3.531	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	408864225	XMYPBQGBAQZKFI-BUDOKORBSA-N	625.339	3.991	0	40	KHAB	
CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC	409102262	RKSMBDHYMLSUSN-RGFRMHDHSA-N	579.719	3.918	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(C)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409109044	XANQNPDSGOPEJQ-FQKMCRJQSA-N	544.677	3.613	0	40	KHAB	
CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC	409121916	ZDCMXKMACZBHOT-NTWBUQQASA-N	549.693	3.910	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	409180781	RLMYETZKVWNPCP-UHFFFAOYSA-N	589.667	3.606	0	40	KHAB	
Cc1ccc(CN2C(=O)N/C(=C/c3cc(I)cc(Br)c3OCC(=O)O)C2=O)cc1	409234349	VTVYSCPSJZDZCA-FRKPEAEDSA-N	571.165	3.918	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)Cc2ccccc2)cc1C	409391071	XVAOTARNUAJHFF-UHFFFAOYSA-N	507.656	3.539	0	40	KHAB	
CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N3CCC(Cc4cc(N(C)C)ncn4)CC3)cc2C1	643577126	ACAVTYOKNKICLR-UHFFFAOYSA-N	564.775	3.846	0	40	KHAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)c2C(=O)NC)C1	2725231	ZSNYQKMEAGGLOD-UHFFFAOYSA-N	582.704	3.622	0	40	KHAB	
COc1ccc(CNC(=O)C[C@H]2N=C3c4ccccc4N=C(SCC(=O)Nc4ccc(F)cc4)N3C2=O)cc1	2968444	GCTVIGSTOPRIQB-HSZRJFAPSA-N	545.596	3.871	0	40	KHAB	
COC(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	6198743	HGWAVZMWFAFXLU-UHFFFAOYSA-N	526.592	3.539	0	40	KHAB	
Cc1ccc(C(=O)NCCNC(=O)c2ccc(C)c(I)c2)cc1I	8400367	YRVBVEJPWWFBEM-UHFFFAOYSA-N	548.162	3.672	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)o1	12703028	QMYQUFHLAQMSDB-VWLOTQADSA-N	518.549	3.920	0	40	KHAB	
CCOc1ccc2nc(NC(=O)CSC(=S)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)sc2c1	13572576	PECLRMMIKCNWMU-CABCVRRESA-N	500.671	3.933	0	40	KHAB	
COc1cc(C(=O)N2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc(OC)c1OC	16044068	ZKJUVCBGGGNBLI-UHFFFAOYSA-N	515.916	3.781	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3cccc(Br)c3)CC2)cc1OC	20017897	PHJSNPPVJGETFK-OAHLLOKOSA-N	511.438	3.744	0	40	KHAB	
Cc1ccc(C)c(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1	32640204	RLWWHQGSZDOSRD-MJGOQNOKSA-N	508.463	3.779	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	33498387	JKRDHPDHMJXWHW-RWTNITNYSA-N	510.587	3.733	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	60016275	QJKQAEAUQMLHFH-UHFFFAOYSA-N	557.694	3.931	0	40	KHAB	
N=C(NC(=N)Nc1cccc(S(=O)(=O)Nc2ncc(Cl)cn2)c1)Nc1ccc(Br)cc1	72430705	LIRSHZWMUDCMMD-UHFFFAOYSA-N	523.804	3.676	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc2ccccc12	100293684	JJCDCZFDIZCROE-DCDFMGFMSA-N	537.638	3.592	0	40	KHAB	
Cc1cccc(N2C(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)=NN/C2=C2\C=Nc3ccccc32)c1	103078968	VRAQTOINDPPMPJ-FLFQWRMESA-N	518.624	3.780	0	40	KHAB	
Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)c(F)c2)c(=O)n(-c2ccccc2)n1C	103098148	KCFIQMOZAXRJQT-QGZVFWFLSA-N	570.574	3.747	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222469934	JDEFHZDYJBNDAQ-QFIPXVFZSA-N	523.655	3.503	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222626253	OHRIJDVMMUFLJN-OAQYLSRUSA-N	528.046	3.586	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222651026	STKWAMHBWVGPJA-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)s1	223053507	VQGVPEFKEFNZDH-UHFFFAOYSA-N	527.049	3.599	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223179915	YXSHDNQGDHPZOA-MUUNZHRXSA-N	551.684	3.975	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223205406	LWRDAQQKRMTRSG-MUUNZHRXSA-N	549.693	3.740	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](Cc2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1	223235231	XJWDAHVRPQIXOQ-IGYGKHONSA-N	607.773	3.861	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223610021	RSEGURKGAFPEOS-QFIPXVFZSA-N	542.073	3.976	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223621550	ULRMQHCITHLCTA-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223695294	NBXNPGYEZNFGHF-QHCPKHFHSA-N	508.084	3.993	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223817200	LPFQERVMDAIDNR-DEOSSOPVSA-N	563.692	3.867	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223935547	XORQPAQTHWPWAZ-KRWDZBQOSA-N	514.475	3.930	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224370674	FPJAWLPCIKFHFJ-SFHVURJKSA-N	518.438	3.842	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224714091	WCFZNZMHONWVQD-KRWDZBQOSA-N	554.482	3.830	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	225022212	YWQOAKAUFBZHLK-QFIPXVFZSA-N	553.681	3.843	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225532509	LOTRTVBFCUHXMS-VWLOTQADSA-N	558.100	3.809	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225571612	QQNAXXLJZWYSGA-IBGZPJMESA-N	524.083	3.837	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)Cc2ccccc2)cc1OC	226011002	XDDMAJNZGGDNRA-UHFFFAOYSA-N	551.665	3.698	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260775772	IAGJEOROSDUKMX-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1	260945783	QIIJWMXZTLFTDX-MUUNZHRXSA-N	593.746	3.945	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	261034451	XSEGDUWQGXESKC-XXBNENTESA-N	508.084	3.991	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408785519	GUFOLNUJNAPYIX-HZHYMEEXSA-N	530.577	3.789	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	408825407	AJGNZRHPXSSIPT-DGGPYNQQSA-N	743.370	3.646	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408872013	JBMOPOQLIPDYGP-ZMUHTPIZSA-N	532.405	3.825	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c2=O)=N1	409019242	QEUKDODEBXOHOI-NQDYMZAQSA-N	615.502	3.813	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)c1	409027117	ABBPLEVSUSKACK-UHFFFAOYSA-N	525.627	3.984	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409184964	ZLWVRWZJUQTKHG-UHFFFAOYSA-N	560.694	3.966	0	40	KHAB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1	409349788	WHNUHJLTYPYKGL-UHFFFAOYSA-N	550.058	3.722	0	40	KHAB	
CCOc1ccc(-c2cc(C(=O)N3CCO[C@@]4(CCCCc5ccccc5OCCN(C)C4=O)C3)n[nH]2)cc1	643557518	UFNZIVRYOBYKKU-PMERELPUSA-N	532.641	3.950	0	40	KHAB	
O=C(c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2)N1CCC[C@H]1CO	643579884	GZXLFHZTHYJTLG-NDEPHWFRSA-N	501.627	3.681	0	40	KHAB	
CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)c2C(=O)OC)C1	3007013	NPARAVZBWUBILN-INIZCTEOSA-N	505.662	3.728	0	40	KHAB	
O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)cc1	3187949	UADIZASDYSMXKX-UHFFFAOYSA-N	560.057	3.849	0	40	KHAB	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCCC2)cc1	13151351	RIBRMAXWVMNUKQ-QFIPXVFZSA-N	510.653	3.807	0	40	KHAB	
COC(=O)c1ccc(Cl)c(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)c1	14412269	DDYHSZARIYKEAM-UHFFFAOYSA-N	518.975	3.978	0	40	KHAB	
Cc1c(N(C)S(=O)(=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)c(=O)n(-c2ccccc2)n1C	16249127	DVCUNWMMXDNBOX-UHFFFAOYSA-N	516.623	3.508	0	40	KHAB	
COc1ccccc1N1CCN([C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1	19826343	OZUKLWXMWOIRCH-NDEPHWFRSA-N	521.625	3.792	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(Br)cc3)CC2)c1	20018047	FYHHEDWXAQWYNA-HNNXBMFYSA-N	511.438	3.744	0	40	KHAB	
Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)cc1	32744472	FVLHLDUCMWQNNS-UHFFFAOYSA-N	512.941	4.000	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OCC)c4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	59247786	FLBDMODZCRYSSV-MFCBUNOESA-N	586.622	3.964	0	40	KHAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)Oc2ccccc21	59852778	HBMDMKLYVUWITQ-OAQYLSRUSA-N	556.449	3.960	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1OC	59929436	ZMTWZHKPVHZTBC-VWLOTQADSA-N	537.682	3.559	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2OC)cc1	100284140	HUUCUSFQAFHROE-RUZDIDTESA-N	559.648	3.854	0	40	KHAB	
CCOc1ccccc1N1C[C@H](C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccccc3OC)c2)CC1=O	103011880	AZSWSXZFUXPTHX-OAQYLSRUSA-N	594.690	3.723	0	40	KHAB	
CNS(=O)(=O)c1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)ccc1Cl	103013189	JUVLHKZEZUOECP-UHFFFAOYSA-N	524.020	3.618	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1	103102338	XINWAZNCAAYZPW-UHFFFAOYSA-N	592.523	3.604	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1	103112758	IXBYFVZNAVQWTA-UHFFFAOYSA-N	592.523	3.604	0	40	KHAB	
O=C1O[C@H]([C@H]2OC(=O)C(=O)[C@H]2C(=O)c2ccc(Cl)c(Cl)c2)[C@@H](C(=O)c2ccc(Cl)c(Cl)c2)C1=O	104247763	YLTPVNGTESBFME-ILWKUFEGSA-N	544.126	3.587	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	150389333	PNKBTZXVWBDLDA-RQLGBQGVSA-N	634.492	3.904	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)C1	222549056	CCLJVNNLSGKREL-YWEHKCAJSA-N	577.703	3.557	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)s1	222609395	PBTDSGGNGXAXOU-UHFFFAOYSA-N	571.500	3.708	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NCCC(C)C)cc1	222948818	SVPGUVABXYXFHN-NRFANRHFSA-N	517.692	3.506	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223302613	GXFXIXQPIUUAPA-HXUWFJFHSA-N	514.475	3.930	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)Cc1ccccc1	223443347	IMGRTHRROBSYBL-LMSSTIIKSA-N	567.683	3.653	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223625109	HACCRRRBARXQRV-QHCPKHFHSA-N	533.691	3.502	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224003550	BLYWJHMAXJPWOI-GOSISDBHSA-N	543.608	3.814	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224171915	JCHFSGNKSFIMEI-DEOSSOPVSA-N	503.640	3.766	0	40	KHAB	
CN(C)S(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1)c1ccccc1F	224388552	PUFBSEHBYZFUJB-UHFFFAOYSA-N	618.753	3.622	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2ccccc2Cl)cc1	224711651	DWEBSCSWKBJXJI-UHFFFAOYSA-N	528.074	3.992	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224997732	RXQXHRWHSWAAOM-IBGZPJMESA-N	554.109	3.847	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225069894	LKCJMJAIXAXEGL-RBUKOAKNSA-N	585.508	3.698	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	225479275	DNBHPDHOJXBOOS-QGZVFWFLSA-N	524.481	3.502	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225682139	ZZLDTOPVZDSHNR-QGZVFWFLSA-N	542.471	3.544	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1	225705088	VIGWSDCFUMUBSW-NRFANRHFSA-N	581.577	3.868	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225706524	CIFYJNSPEWMRGH-OAQYLSRUSA-N	524.481	3.547	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	225756955	IQGCVKCVLDKQJY-XUZZJYLKSA-N	517.692	3.800	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	226002921	PGWQHXKEQPNWQH-UHFFFAOYSA-N	536.075	3.728	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260811449	SBQOOLXHKHOBOT-GOSISDBHSA-N	566.518	3.700	0	40	KHAB	
O=C(O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3F)c(I)c2)C1=O	408593632	QSFYZWWBGVXUME-VIZOYTHASA-N	622.128	3.591	0	40	KHAB	
O=C(C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N1CCN(C/C=C/c2ccccc2)CC1	408593888	OUAHSCSXGSISOD-QPJJXVBHSA-N	532.504	3.707	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1	408858094	JMGCKNZZQOTHFW-MKWGYRPRSA-N	570.074	3.718	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc3c(c1)OCO3)C(C(=O)OCC)=C(c1ccccc1)N=2	408927275	PARKYKZCZVBBTA-IENUPWEYSA-N	612.660	3.606	0	40	KHAB	
COC(=O)c1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1	408942602	DVJCTWIPIDWMKG-VVOOWDFBSA-N	585.476	3.745	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408955227	XULCIVOYJUGUBG-CBIIRDDDSA-N	528.030	3.654	0	40	KHAB	
COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCO2)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O	524731602	DIPBJUHFOKDGMF-SOKVYYICSA-N	537.521	3.761	0	40	KHAB	biogenic
Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)c3cc(C)n(C)n3)C2)cc(C)c1Cl	585287317	MKOPIZGDSSQWKK-MHZLTWQESA-N	517.070	3.674	0	40	KHAB	
CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)/C=C/c2cccs2)CCCCOC[C@@H](O)[C@H]1O	643551572	TYOIOORYFYBKCW-VFQURQEYSA-N	576.731	3.833	0	40	KHAB	
CC(C)c1nccn1CCC(=O)N(C)CCCC[C@H]1C(=O)N(C)CCCCc2ccccc2OCC(=O)N1C	643560115	ZTCXESFVXHDLQM-VWLOTQADSA-N	539.721	3.726	0	40	KHAB	
Cc1nc(C)n(CCC(=O)N2CCOCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)n1	643565711	LOIZETXKONUAFC-UHFFFAOYSA-N	513.982	3.607	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2Cl)cc1	656734	MCITWCQIRXLESY-UHFFFAOYSA-N	564.085	3.503	0	40	KHAB	
Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1	924099	DOKMVIMVQMPVFC-UHFFFAOYSA-N	520.563	3.728	0	40	KHAB	
COc1cccc([C@@H](C(=O)NCc2ccccc2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	931996	NAWYLLYRAAHSIH-CUBQBAPOSA-N	513.598	3.505	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@@H]1c1ccccc1	2156995	DYVWALVFMCPMLS-MZANGIHLSA-N	524.598	3.973	0	40	KHAB	
Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C(C)C)cc1Br	2285108	YHTFQXLZOXMVSZ-UHFFFAOYSA-N	511.438	3.919	0	40	KHAB	
CC[C@H](SC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccco3)C(=O)N12)C(=O)Nc1ccc2c(c1)OCO2	2967913	FNHAMJRQFKEAQF-OFNKIYASSA-N	559.604	3.824	0	40	KHAB	
NS(=O)(=O)c1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(OCc4ccccc4)cc3)c2)cc1	3428922	FZVIOHIZTFKFKD-UHFFFAOYSA-N	551.646	3.644	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	8399900	RVBOZFAVEAGAAL-KDMTZKAISA-N	549.468	3.640	0	40	KHAB	
C[C@H]1CN(C(=O)[C@]2(C)CC2(Br)Br)CCN1C(=O)[C@@]1(C)CC1(Br)Br	8454325	ALRWZORIBKEKMU-TVYUQYBPSA-N	579.953	3.838	0	40	KHAB	
O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(Br)cc2)N1[C@H]1CCS(=O)(=O)C1	12062821	YZEGCSMXFBVDBZ-KBXCAEBGSA-N	508.777	3.941	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NCCC(C)C)c3ccc(O)cc3)n2)cc1	12479789	ABKDYJQTUZTNCO-AREMUKBSSA-N	516.602	3.880	0	40	KHAB	
O=C(c1cc(S(=O)(=O)N2CCCC2)c[nH]1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	12568227	PZSUGEKCZWRGLU-UHFFFAOYSA-N	514.598	3.625	0	40	KHAB	
Cc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1	19941490	FTSNAZMVRZUBAY-NDEPHWFRSA-N	523.616	3.918	0	40	KHAB	
O=C(NCc1cccc(CN2CCCC2)c1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	38831568	QJQMASRHWBZGKZ-UHFFFAOYSA-N	532.710	3.719	0	40	KHAB	
Cc1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)c(Br)c1	72329686	LHZQSMPLXYEFEL-UHFFFAOYSA-N	512.320	3.501	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(NC(=O)c4ccc(S(=O)(=O)N5C[C@H](C)O[C@H](C)C5)cc4)c3)cc2)C[C@H](C)O1	97961493	PBKNZHVMPIRWFE-NEWJYFPISA-N	670.810	3.787	0	40	KHAB	
CCOCCCNC(=O)[C@@H](c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(=O)c1ccccc1	98045515	GPPDVMIBYPBVMZ-GDLZYMKVSA-N	545.636	3.766	0	40	KHAB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCN1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1	100143174	RXEDVAGAHBXFDH-IDPBPBMLSA-N	513.461	3.502	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1	100288822	ARAWHPQNUXANKJ-NRFANRHFSA-N	528.034	3.933	0	40	KHAB	
COc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335063	NHNAUHBHGHVLFT-RNWIMVQKSA-N	591.640	3.662	0	40	KHAB	
CC(C)(C)NC(=O)[C@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@]3(C)C=C[C@]12O3	100431187	IBMKJQDYGWCIDC-DNYHHDFNSA-N	508.018	3.934	0	40	KHAB	
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	102973322	XASHKBDRPGZTLH-UHFFFAOYSA-N	530.624	3.630	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3cc(Cl)ccc3C)S(C)(=O)=O)cc2)n1	139729333	DVGSAWHZCIWTMK-QGZVFWFLSA-N	552.078	3.649	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222640476	OHVXLQFAUAECKD-KRWDZBQOSA-N	524.481	3.547	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222678521	HFQCEFOKWUJDIJ-CQSZACIVSA-N	536.428	3.981	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21	222783366	QDBZTHXNTOJKPP-NDEPHWFRSA-N	563.676	3.659	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222991882	LXNANWHPPZUICV-RUZDIDTESA-N	613.733	3.778	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223021918	NLOBWPXNUYVPKF-DEOSSOPVSA-N	523.655	3.752	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223083776	IWPVYJPGDFQBAU-RUZDIDTESA-N	553.681	3.761	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223261737	VQVXDCQOCDSGQR-QFIPXVFZSA-N	513.660	3.642	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223298439	JJTAYVDSKVBZTD-SFHVURJKSA-N	520.866	3.966	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc2c(c1)OCCO2	223317561	DXSOYOZDIJXKIF-UHFFFAOYSA-N	549.693	3.938	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	223420635	KWDWFEAEVHSJDQ-SANMLTNESA-N	523.655	3.752	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224049412	CLWUCRDLNFNISW-HSZRJFAPSA-N	538.110	3.881	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224082118	IRFCJXUVLFOPMK-MUUNZHRXSA-N	581.735	3.945	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C)c1ccccc1	224178720	FBUVBMNJZQWGJH-MHZLTWQESA-N	550.725	3.854	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1	224311720	YCPCOUWEWMQFDX-UHFFFAOYSA-N	604.578	3.515	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O	224779862	OVJVJZPCUSHQLU-MHZLTWQESA-N	551.709	3.934	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccc(F)cc2)cc1OC	224991806	BYYNWHABVUQQPN-UHFFFAOYSA-N	529.590	3.514	0	40	KHAB	
CCOc1ccccc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(SC)cc1	225249946	GLUSXFIVGLMNIH-LJQANCHMSA-N	528.652	3.959	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225334426	FDGYRZRWFWBWSE-SANMLTNESA-N	545.702	3.726	0	40	KHAB	
CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)no1	225350672	QTLQLMZJPZPFFH-OAQYLSRUSA-N	500.621	3.904	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	225395482	XKNFCPJCYPDYPK-LJQANCHMSA-N	620.124	3.733	0	40	KHAB	
Cc1ccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225532816	CCYHRAOUBWTYSP-IBGZPJMESA-N	509.619	3.761	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)CC1	226081389	CGSQAJJQDZHVPC-NDEPHWFRSA-N	577.703	3.557	0	40	KHAB	
CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CCCN(S(=O)(=O)c3ccc(F)cc3F)C2)CC1	257290618	QDPYOAVJGSUBNF-RUZDIDTESA-N	542.048	3.632	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260819656	XFTOWQXGQXOQFD-LJQANCHMSA-N	506.068	3.891	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	260827769	YXECJUVZLGVZMO-OAQYLSRUSA-N	515.676	3.718	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	260887728	CPKCOLSCWJNWLT-CVDCTZTESA-N	599.535	3.822	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	261017877	VSGPVBIUSKRYQI-QGZVFWFLSA-N	512.047	3.886	0	40	KHAB	
COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)cc1	408635740	IAXLPOCDLULDRM-UHFFFAOYSA-N	501.004	3.791	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)cc1	408690255	UOFKSXMWCGIUOX-ZQMYSKGWSA-N	506.555	3.975	0	40	KHAB	
CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1	408768189	USBHNMJBSZKXQU-LRUGRNCASA-N	583.666	3.824	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408810768	USLIARCSGWUBGZ-VLOXRPPESA-N	622.456	3.949	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1)c1ccc(F)cc1	408998673	NNHPSXXNZWWOKS-NRFANRHFSA-N	567.376	3.746	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1	409002464	UZWKJWRTQKMDAW-HZHYMEEXSA-N	512.587	3.650	0	40	KHAB	
CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br	409355003	BCAIXKPSEIDFQX-UHFFFAOYSA-N	510.364	4.000	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Br)ccc3OC(=O)c3ccc4c(c3)OCO4)C2=O)o1	409410383	WBRJFKZZTPQDBO-RQZCQDPDSA-N	569.320	3.870	0	40	KHAB	
O=S1(=O)C[C@@H](NCc2ccccc2)[C@H](N(Cc2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)C1	575422105	MHIZATJQUMSWII-VSGBNLITSA-N	520.676	3.986	0	40	KHAB	
COCC(=O)N1CCN(Cc2ccc(OCCN(C(C)C)C(C)C)cc2)C[C@@](O)(COc2ccc(F)c(F)c2)C1	585274839	PDVPZJHFQWJTMK-PMERELPUSA-N	563.686	3.563	0	40	KHAB	
CC(C)Cc1cc(C(=O)N(C)CCCC[C@H]2C(=O)N(C)CCCCc3ccccc3OCC(=O)N2C)on1	643559852	MZHDCWJNZPFFFS-DEOSSOPVSA-N	526.678	3.816	0	40	KHAB	
Cc1oc2cc3oc(=O)c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(C)c3cc2c1-c1ccccc1	2121841	FCAKWBWRDKWMAT-NRFANRHFSA-N	519.554	3.774	0	40	KHAB	biogenic
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@H](C(=O)c3ccc(OC(C)=O)cc3)[C@@H]2C1=O	2353988	IWTMICZIXKDPOQ-YAOOYPAMSA-N	536.540	3.797	0	40	KHAB	
C[C@@H](CNC(=S)NC(=O)c1ccccc1Br)NC(=S)NC(=O)c1ccccc1Br	3281437	MANYRAUTWNWDJC-NSHDSACASA-N	558.321	3.509	0	40	KHAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)c2C(N)=O)C1	4177850	WXUJBLLEFROZQY-UHFFFAOYSA-N	568.677	3.755	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1	6239153	VZISZKRLUDWUIU-SANMLTNESA-N	530.585	3.563	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CCCOC)CCC4)cc1	6599872	GVGVOBTXIGIOCX-UHFFFAOYSA-N	501.630	3.891	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1	6600044	NSZCCUHTQRUEGD-VWLOTQADSA-N	526.588	3.674	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(OC)c2)cc1	7059734	NMMCRRMCWDKJOO-HSZRJFAPSA-N	537.642	3.678	0	40	KHAB	
Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)C(C)C)c1	8767267	YOGSYGXVGKZQAN-DEOSSOPVSA-N	506.676	3.692	0	40	KHAB	
COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	12600809	RFZPVIMFXJSYEX-UHFFFAOYSA-N	516.403	3.554	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)c(OC)c1	13023842	MVARMMGUNVQETQ-SANMLTNESA-N	516.602	3.923	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)CC)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1	13024441	BQDFSRUVFBYVBP-ATIYNZHBSA-N	507.635	3.884	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1cc(OC)ccc1OC	13029850	JJVWWVMXEMRPOW-MHZLTWQESA-N	523.634	3.504	0	40	KHAB	
COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(OC)cc2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21	13397057	KDZNBNNSMQHVIF-GOIZPCHYSA-N	504.970	3.953	0	40	KHAB	
C[C@@H]1C(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C(=O)N1c1ccc(Cl)cc1	14170326	DVARKPQJJQNJAF-QGZVFWFLSA-N	519.023	3.701	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4OC)CC3)cc2c1	19972951	UPXMVEKMKXNZEE-VWLOTQADSA-N	501.635	3.752	0	40	KHAB	
COc1cccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1	44948886	SFKNEOWCHJJIGL-UHFFFAOYSA-N	509.466	3.749	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)S(C)(=O)=O	59647307	LXAZBQNTPSRCQC-UHFFFAOYSA-N	538.047	3.944	0	40	KHAB	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4cc5c(cc4s3)OCCO5)cc2)C1	60209476	TURRXQGEYLGINL-GOSISDBHSA-N	544.699	3.697	0	40	KHAB	
CS(=O)(=O)N(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CCC1)C1CCCCC1	97994662	NYNAFPQIGOOXNZ-XUTLUUPISA-N	501.649	3.671	0	40	KHAB	
CC[C@H](C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1)N(c1ccccc1)S(C)(=O)=O	100097829	GYTYRODWTZEHGW-XMMPIXPASA-N	539.654	3.860	0	40	KHAB	
CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O	100370214	GBDZOIBRFHWCML-LADGPHEKSA-N	532.601	3.584	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5Cl)sc4n3)CC2)cc1C	102350066	ZNDBPAQPKPROHK-UHFFFAOYSA-N	544.102	3.903	0	40	KHAB	
CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1cccc(S(N)(=O)=O)c1	103068610	WGOTVUWGABEVSJ-UHFFFAOYSA-N	520.687	3.578	0	40	KHAB	
C[C@]1(c2ccc3c(c2)OCCO3)C(=O)N(Cc2nc(N)nc(Nc3ccc(F)cc3)n2)C(=O)N1Cc1nc(N)nc(Nc2ccc(F)cc2)n1	150429045	DUESSLYICCNYOD-YTTGMZPUSA-N	682.652	3.637	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	222455211	ICFGRLBSTKSVCS-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222521664	OZGCASXHUVAUBQ-XUZZJYLKSA-N	517.692	3.800	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223297661	WLXAMQRVQQLBPH-FQEVSTJZSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OCC)cc1	223991231	MWCNQMHKPZCBSC-OAQYLSRUSA-N	571.671	3.982	0	40	KHAB	
COc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1	224197084	RTPIYVXBMYERQG-UHFFFAOYSA-N	501.432	3.739	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(=O)(=O)c1ccccc1	224709998	HAVSUSAGQUBVKD-UHFFFAOYSA-N	528.074	3.992	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225635993	IUKGAUPFYGPKOD-LAUBAEHRSA-N	520.051	3.597	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225682848	JNWWGGMOIDEANJ-SFHVURJKSA-N	512.047	3.743	0	40	KHAB	
COc1cc(OC)c(S(=O)(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(N)=O)C2)cc1Cl	257275114	NNYLFSVXONMTGJ-QFIPXVFZSA-N	517.431	3.736	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](CC)C(=O)NC)S(=O)(=O)c1ccccc1	260853895	BSWHUCNGXDIEQH-RUZDIDTESA-N	507.656	3.998	0	40	KHAB	
COc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(C)ccc3C)cc2)C1	408572839	AEFJCFMIDBQHDR-JOCHJYFZSA-N	501.583	3.999	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)CC1=O	408648550	YOLBYLSRVKJTRQ-FVTXKPAASA-N	532.980	3.865	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccccc3)S(C)(=O)=O)cc2)cc1	408680241	QGQAOMAOYFXDHC-UHFFFAOYSA-N	501.630	3.981	0	40	KHAB	
O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	408681128	OZFHDCZUSOLGPK-GOSISDBHSA-N	538.041	3.568	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	408714330	OMYIKDMZMUGHHF-KRWDZBQOSA-N	560.525	3.958	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OC)c(OC)c3)c2=O)=N1	408879122	AXHOOBNYGODHJJ-LMSRTUJASA-N	552.649	3.613	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCC(C)C)cc4)c(=O)n32)cc1OCC	408931994	AOLOZYLITYCNOW-CBRVFMNDSA-N	536.650	3.850	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(Br)cc1	408996959	KTBSJIKOGHAUQV-LJJBLSSYSA-N	557.466	3.968	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c(Br)cc1O	409013418	UWRQTUJQUOIDAB-FYJGNVAPSA-N	546.443	3.939	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3OCC)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409030878	IHNXOARYCOHPIK-SFKHYTNKSA-N	624.712	3.546	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409078807	IEXNUARRAUYURZ-NWKGEQBZSA-N	603.491	3.595	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409091797	UVRDVXRCOGOEKM-BUDOKORBSA-N	533.469	3.939	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2ccc(I)cc2)C1=O)N1CCc2ccccc2C1	409272213	MLGZTMOZOACAJK-WQRHYEAKSA-N	504.349	3.912	0	40	KHAB	
COc1cc([C@H]2CC(=O)N=C3N=CNN32)cc(I)c1OCc1ccc(Cl)cc1	409381515	HGLBEHKRHKPAMM-OAHLLOKOSA-N	510.719	3.708	0	40	KHAB	
CN1CCN(C(=O)Cn2nc(C(F)(F)F)cc2C2CC2)CCOc2ccccc2Oc2ncccc2C1=O	643566686	HRPNXSCISRAWOG-UHFFFAOYSA-N	529.519	3.960	0	40	KHAB	
CC(=O)N1CC(C(=O)N2CCC3(CCCCc4ccccc4OCCN(Cc4ccncc4)C3)CC2)C1	643568877	NGHYWHDJNHMDCP-UHFFFAOYSA-N	504.675	3.776	0	40	KHAB	
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1	643589570	XAHQUNLAEGPBGH-VWLOTQADSA-N	502.659	3.958	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2-[n+]2ccc(NC(=O)c3cccs3)cc2)cc1	2366879	IGAYUUTXZCXKCC-UHFFFAOYSA-O	545.626	3.980	0	40	KHAB	
O=S(=O)(c1ccc(N2CN(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1)N1CCCC1	3169668	MZBYEFXSXQGVHI-UHFFFAOYSA-N	521.624	3.719	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2OC)cc1	6601265	ZHYWJIIILJTQNJ-QFIPXVFZSA-N	555.657	3.543	0	40	KHAB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1	6924483	BWANWVBADBWKSK-QHCPKHFHSA-N	555.632	3.818	0	40	KHAB	
CC(C)N1C(=O)S/C(=C/c2cc(I)c(OCC(=O)O)c(I)c2)C1=O	8396145	VKRKMDPYUUZLNW-VZUCSPMQSA-N	573.146	3.804	0	40	KHAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(OC)ccc21	8683972	XWBQBLOYMZISNA-DQSJHHFOSA-N	537.663	3.846	0	40	KHAB	
COc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1	12490043	PACRFXRIAKRPLE-NLFFAJNJSA-N	507.612	3.556	0	40	KHAB	
C[C@@H](OC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21)C(=O)Nc1ccc(C(N)=O)cc1	13100889	QNCXJHGQFWFFJF-QGZVFWFLSA-N	503.580	3.651	0	40	KHAB	
COc1ccc(CNC(=O)CSc2nnc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)o2)cc1	13496120	KIPHPJJMTUEJEV-UHFFFAOYSA-N	510.597	3.955	0	40	KHAB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	15959411	DCNZOUZVSZWKDG-ALBQUZEBSA-N	518.573	3.847	0	40	KHAB	biogenic
COc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1	20040093	FSTNNWKCTIMPPM-UHFFFAOYSA-N	509.466	3.749	0	40	KHAB	
COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)c1	22108636	PFSJPITXGFZMGY-UHFFFAOYSA-N	507.572	3.768	0	40	KHAB	
COc1ccc(C(=O)CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2C[C@@H]2CCCO2)cc1	33250993	KOGOGJJTYGNZNN-NRFANRHFSA-N	509.628	3.945	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc3)cc2)cc1	60028552	WAQRLAYWHYJVFZ-UHFFFAOYSA-N	552.634	3.968	0	40	KHAB	
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O	67910957	GQCJWFPDXATUKS-JZZROZIMSA-N	747.876	3.771	0	40	KHAB	biogenic,in-man
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2	70706597	HTKSYLRHCHFDLG-PFGOARBGSA-N	554.990	3.713	0	40	KHAB	biogenic
CC(C)c1ccccc1NC(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21	72332080	LFOCFOXGCYQALY-UHFFFAOYSA-N	502.571	3.730	0	40	KHAB	
O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O	102938514	YLESNBYTWZDZEO-UHFFFAOYSA-N	548.709	3.913	0	40	KHAB	
COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)cc1	103118588	QJHOFYZJUGAGBD-UHFFFAOYSA-N	561.616	3.951	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Br)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	105497467	SOWQHYQJCSZJBR-MFUBYVTQSA-N	587.492	3.977	0	40	KHAB	
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c2ccccc2O1	222719592	XXOMHDBWFOXGAT-HKBQPEDESA-N	597.693	3.970	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1	222878205	LYGNXVVBNWZTIZ-HXUWFJFHSA-N	558.498	3.850	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223193486	CBGKXOQXGZENSV-HHHXNRCGSA-N	521.683	3.846	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223220452	VLCZCVBNKHUXRP-ZWKOTPCHSA-N	554.507	3.556	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](Cc2ccccc2)C(=O)NCCCOC(C)C)cc1	223224175	YWYCZMOMRMXXRN-MGBGTMOVSA-N	667.825	3.666	0	40	KHAB	
COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223238103	MAHYVKGDTWZSBA-WJOKGBTCSA-N	607.773	3.815	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223644268	SWQMPPROIQZOGW-XMMPIXPASA-N	517.692	3.800	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	223765481	XXDQFHXIEYTNKS-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224100353	NPQMYRUHJZVTCC-VJGNERBWSA-N	515.654	3.802	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224150837	CLOPPQNYRGQPJS-VWLOTQADSA-N	557.713	3.870	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	224379754	LVMJNSGRFOAPBM-DEOSSOPVSA-N	505.656	3.932	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	224389018	RXWIRVCQXINTHY-NRFANRHFSA-N	618.605	3.905	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224413991	OSJHGBVRYDZMLR-KURKYZTESA-N	508.446	3.824	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224694131	QYQAPYXAUFTGGH-HSZRJFAPSA-N	508.084	3.849	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224951825	ILQPTAMNXNPWDD-RUZDIDTESA-N	501.693	3.692	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225199635	KKHLWEYJBVATPL-XMMPIXPASA-N	563.692	3.865	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1	225456652	WDCIOENSCGZAJE-QFIPXVFZSA-N	553.681	3.841	0	40	KHAB	
CC[C@H](C)/C=C/C=C/C[C@H](C)C[C@H](C)/C=C/C=C/[C@H](O)[C@@H](CO)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)O	252516226	QOXHBQOXXZSKON-NSYCQPGZSA-N	534.742	3.502	0	40	KHAB	biogenic,in-vitro
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260863217	XMJAHUUJKMFIIE-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	261060359	NPMFPIZCVNDPIV-CVEARBPZSA-N	516.010	3.716	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)cc1	408689219	RPBXMDLLPULDKS-GOTSBHOMSA-N	506.555	3.975	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c(OC)c1	408712263	FAOLWYAEBWPFPN-LJQANCHMSA-N	561.682	3.915	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408770510	YIZWHQYDWFIWRK-IZBTWGKQSA-N	587.492	3.977	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)C)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408927534	PYDYHRSSIFRCJD-GJFKPFFXSA-N	522.623	3.603	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	408988230	RNUYGBHBSIKWNO-WPUHHHFCSA-N	560.628	3.683	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(I)c3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035755	KCUPZGHBASQANE-KGMZJGMTSA-N	846.434	3.883	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(I)c3O)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	409058573	YWLLQSIZHSCDAC-KEBMYNNESA-N	715.360	3.897	0	40	KHAB	
CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1	409069201	LYCNNPUKRKHPGY-SVBPBHIXSA-O	501.607	3.566	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409122406	YCCDJLBSYMYVRP-UHFFFAOYSA-N	504.536	3.694	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccccc4OC(F)F)c(=O)n32)c1	409152125	DLBLUFLIBHCNFM-VLOXRPPESA-N	514.550	3.797	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)C)c2ccccc2)cc1OC	409171376	AATBTOAOBPGLIC-UHFFFAOYSA-N	511.600	3.676	0	40	KHAB	
Cc1ccc(NC(=O)COc2cccc(/C=C3\NC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)c2)cc1C	409380814	ARWVFRUHFWZKES-OYKKKHCWSA-N	516.529	3.991	0	40	KHAB	
Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCCN4C(=O)NC(C)(C)C4=O)cc3)C2)c1	585281137	WOIRUJQBDARVJH-HHHXNRCGSA-N	516.038	3.764	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN3CCC(OC)CC3)cc2)CC(=O)N[C@@H](CC(C)C)C1=O	643584585	FTRIYYVQQDMASC-ACHIHNKUSA-N	663.860	3.654	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1	664560	AWUWXRYVQBLWJG-UHFFFAOYSA-N	528.074	3.897	0	40	KHAB	
COc1ccc(-n2c(=O)c3c4c(sc3n3c(S[C@H](C)C(=O)N5CCOCC5)nnc23)CO[C@H](C(C)C)C4)cc1	1899903	SPYNTOLYPVDVAF-UZLBHIALSA-N	569.709	3.540	0	40	KHAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5ccc(Cl)cc5)o4)[C@@H]3SC2)s1	2797793	PXBRERZIXUHIGW-UWJYYQICSA-N	579.081	3.816	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)[C@H](C(=O)NC2CCCCC2)c2ccc3ncccc3c2)c1N	6445448	VGQULOAAKACZPK-VWLOTQADSA-N	572.647	3.938	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccc(I)cc3)=C(C)Nc3nc(CCCO)nn32)c1	8436888	YSIYAHSFDSEIQT-NRFANRHFSA-N	545.381	3.744	0	40	KHAB	
COc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)cc2)cc1	8903475	NYRLXNLJMZWHSD-UHFFFAOYSA-N	505.571	3.692	0	40	KHAB	
Cc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)CC2=O)cc1	8927295	UACMFBOCMGARIK-OAQYLSRUSA-N	507.564	3.850	0	40	KHAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2OC)cc1	9390825	LCRAXXMWXIRHHU-UHFFFAOYSA-N	503.584	3.945	0	40	KHAB	
COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cc1OC	10041560	FIQROHJCYWQFRA-JXMROGBWSA-N	516.023	3.855	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2cccc(O)c2)[C@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1N	12702489	MUZZEDQSYACPNO-FQEVSTJZSA-N	514.007	3.630	0	40	KHAB	
CCCCN(C(=O)[C@@H](C)Oc1ccc(Br)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12850252	HZEALIWLLDUVGM-MRXNPFEDSA-N	515.408	3.530	0	40	KHAB	
COC(=O)c1ccc(Cl)c(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1	13680099	LIWSMPXFAIZCOT-QFIPXVFZSA-N	500.960	3.863	0	40	KHAB	
Cc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(Cc4cccnc4)CC3)c(=O)[nH]c2cc1C	20083747	ZEHCSMMCAAFIPH-HHHXNRCGSA-N	512.662	3.939	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccccc1OC)Cc1cc2cc(OC)ccc2[nH]c1=O	33936997	JRDNSJVSNHFQIY-NOZRDPDXSA-N	518.618	3.864	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)cc1OC	38145185	VLTFOMXJQFAJIV-SMSORMJASA-N	571.634	3.721	0	40	KHAB	
O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)[C@@H]1CC(=O)N(c2ccccc2)C1	38638239	CMMWNKYLAAOJPG-GJZUVCINSA-N	530.600	3.587	0	40	KHAB	
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](CC(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712273	AVFBKEMEDHVKBB-NYMOBWSISA-N	520.589	3.775	0	40	KHAB	biogenic
O=C(CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NC[C@H]2CCCO2)CC1)NCc1ccccc1	98009648	UPXIRCNNSARWQB-KXTRFFEISA-N	548.709	3.907	0	40	KHAB	
COc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)cc(OC)c1OC	100335003	RYUDZMJFAQXONT-RCRUUEGKSA-N	601.660	3.729	0	40	KHAB	
CC(C)(C)NC(=O)[C@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)C=C[C@@]12O3	100431189	IBMKJQDYGWCIDC-QAYUVXTJSA-N	508.018	3.934	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	101111339	UCAKZIJOXGZYRH-MFUXGYHDSA-N	534.572	3.569	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c1	103027250	BIKRLXXFBSSYKI-UHFFFAOYSA-N	544.095	3.806	0	40	KHAB	
CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)CC1	113619669	UVXAULPOQIOCAF-UHFFFAOYSA-N	569.027	3.617	0	40	KHAB	
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H]([C@@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@@H](OC(=O)[C@@H](O)[C@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	169638769	RCINICONZNJXQF-YFNJDVGNSA-N	853.918	3.736	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222488582	VMSGSLUPDVFYJY-ZJSXRUAMSA-N	547.718	3.972	0	40	KHAB	
COc1cc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)cc(OC)c1OC	222563022	CBELTCVPTSTMLZ-NRFANRHFSA-N	504.649	3.697	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223307328	WDINVXHXCJNGQB-JOCHJYFZSA-N	508.084	3.991	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl	224066006	DQMNXIZRHZARNJ-INIZCTEOSA-N	528.046	3.586	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224133223	KFPYOZBLDFZFJP-QHCPKHFHSA-N	597.519	3.923	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	224134646	NZIMNWOHYKYQDZ-SFHVURJKSA-N	568.534	3.946	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224576473	VFHBLZGCRRGGFY-RUZDIDTESA-N	515.676	3.543	0	40	KHAB	
O=C(NCc1cccc(CN2CCCC2)c1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	224617273	WABMQDHEUSSBLD-MHZLTWQESA-N	505.640	3.696	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224623541	BCHMQUIMXLBIRO-MRXNPFEDSA-N	500.448	3.701	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2cccc(Cl)c2)cc1	224711717	RZMFUBYWAAOZAY-UHFFFAOYSA-N	528.074	3.992	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224900791	HYRAPFWZUCRFLJ-CQSZACIVSA-N	536.428	3.981	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225279548	AYWDSOGAKBMLKC-MHZLTWQESA-N	579.719	3.780	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2cccc(C)c2)cc1	226068343	BHKQMLCLAOCYBD-UHFFFAOYSA-N	569.749	3.638	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	261029625	JITRUPOLFVTJCL-PMACEKPBSA-N	521.655	3.713	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC(=O)O)cc3Br)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408938384	LSNQDAQKGOXZTQ-KGMZJGMTSA-N	645.528	3.820	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408988190	RCINOBAUNALCSB-FBRKSOCZSA-N	584.650	3.739	0	40	KHAB	
CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1	409201775	XVPQXWRVIPVDHM-UHFFFAOYSA-N	514.600	3.641	0	40	KHAB	
CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)c1OCC(=O)O	409344415	JKUJOULCXXEDFC-YVLHZVERSA-N	582.372	3.828	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccco1)c1ccc(Cl)cc1	409388280	TXFDFWYXELHICQ-OALUTQOASA-N	506.294	3.738	0	40	KHAB	
COC(=O)c1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O	885207	WVPVGYXAIIAJIM-UHFFFAOYSA-N	522.671	3.853	0	40	KHAB	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1	2709320	XVMVSPXZFCLASR-UHFFFAOYSA-N	531.660	3.649	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)sc2c1CCCC2	3310698	WPTFYQIYYLZBJG-UHFFFAOYSA-N	513.037	3.730	0	40	KHAB	
COc1cc([C@@H]2c3cc4c(c(OC(=O)c5ccccn5)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	5699583	KUULVHUCUZTVRN-BJQRDSPESA-N	519.506	3.533	0	40	KHAB	
Cc1cccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)C(=O)OCC(=O)Nc2cccc(C)c2C)C3=O)c1C	6166151	JDWRTDXTNIIYMD-NRFANRHFSA-N	585.613	3.882	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1	6600049	WUUGDMFJKLXPEX-NDEPHWFRSA-N	582.677	3.942	0	40	KHAB	
O[C@@H](CNC1CCC(NC[C@H](O)COCc2ccc(Cl)cc2)CC1)COCc1ccc(Cl)cc1	12540250	VFYFBSFMPCZEOD-HDLCADABSA-N	511.490	3.939	0	40	KHAB	
CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1	13499394	RVOUWKXISDSVDB-GMAHTHKFSA-N	508.623	3.923	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2ccccc2OC)CC1	19941365	SCBFKFUAMYPURS-VWLOTQADSA-N	501.635	3.888	0	40	KHAB	
CC(C)(C)NC(=O)[C@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@@H]2[C@H](C(=O)NCc3cccs3)[C@]3(C)C=C[C@@]12O3	100431922	LRCFXTJGRZHGOK-LNWXUDRGSA-N	528.074	3.673	0	40	KHAB	
Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)cc1S(=O)(=O)N1CCOCC1	102996558	FTJTWEDRKQSTNP-UHFFFAOYSA-N	550.058	3.722	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1	103789141	NOGGAROVTNVGOU-MUMAZLPKSA-N	538.931	3.708	0	40	KHAB	
COc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4ccc(NC(C)=O)cc4)CC3=O)cc2)cc1	138614749	RQAOGGBGGQNPKU-LJQANCHMSA-N	517.538	3.981	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222651384	VHRQCPSVSIETSX-ZDUSSCGKSA-N	551.290	3.685	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)cc2)cc1C	222682256	XHNYNKMFRFOKJZ-UHFFFAOYSA-N	531.656	3.680	0	40	KHAB	
Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1	222684904	BNCAJQXZGGNKFX-UHFFFAOYSA-N	507.612	3.978	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1	222832411	DIHINDJKVBDIRZ-LJQANCHMSA-N	560.072	3.716	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222877141	GJBDQYDVBOSASO-MRXNPFEDSA-N	542.471	3.686	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224025475	GPECQFNSHUEFCV-QHCPKHFHSA-N	524.083	3.693	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCC2(c3ccccc3)CCOCC2)c2ccccc2)cc1OC	224034697	RDVGKAAIBOWTOU-UHFFFAOYSA-N	524.639	3.764	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224129943	FHUKRCOSTIUIEA-HSZRJFAPSA-N	536.094	3.981	0	40	KHAB	
Cc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1Cl	224153992	NIOYMXGEYPNSCP-XMMPIXPASA-N	501.004	3.941	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224360108	JDEUPLYTSONXON-NXCFDTQHSA-N	519.617	3.633	0	40	KHAB	
CCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1	224366960	KSYMXAMSRSHNQF-UHFFFAOYSA-N	509.466	3.749	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	224532072	PKAWCKUPYALBFQ-JOCHJYFZSA-N	508.084	3.994	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	224640072	VJKRYHNTFQIJKE-IBGZPJMESA-N	524.083	3.837	0	40	KHAB	
O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224952603	YOHOZPKFTWFJGP-AREMUKBSSA-N	563.651	3.669	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224992139	CCYJQWSXBBYWDZ-NRFANRHFSA-N	527.687	3.564	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225265917	SMLVSNMYEZLDMX-JKSUJKDBSA-N	558.484	3.820	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261024525	WHIMEXPRFKRDIN-URXFXBBRSA-N	545.702	3.726	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261035763	XWYGASFIMDPWSF-REWPJTCUSA-N	533.691	3.500	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c1	408542626	KBAVBXVYLXUECY-UHFFFAOYSA-N	503.536	3.690	0	40	KHAB	
CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1	408651779	DVXOUTZCCHRAOG-MRXNPFEDSA-N	503.349	3.551	0	40	KHAB	
CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)CC1=O	408662107	MPHQVLDLZLOFLO-DLIUMHOWSA-N	512.562	3.601	0	40	KHAB	
Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4c(F)cccc4Cl)CC3)CC2)c1C	408694074	AMXAGOYDYHAZKL-UHFFFAOYSA-N	508.059	3.987	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	408838451	WLAISXDUNGYBHA-QDNAUZDWSA-N	676.529	3.998	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2ccc(Br)cc2)cc1	409025805	XEROWIANCWQPSJ-UHFFFAOYSA-N	502.390	3.690	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409046921	LLUUVIAGSGFLLO-FVTDTAELSA-N	631.103	3.720	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409084506	POBPCUQUYSVVTL-JGTYQCAFSA-N	587.492	3.977	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409096064	CGWXPWVQMCZTKB-ZDGAQAAHSA-N	600.535	3.892	0	40	KHAB	
COC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)c1	409379113	UIBWEODFDQTFPS-XZOQPEGZSA-N	519.506	3.564	0	40	KHAB	
COc1cccc(CN2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(C5CCCC5)ccc4C(=O)N3)CC[C@@H]2O)c1	514287655	WEQBRSOTJRDSGH-VIWJNQTASA-N	577.722	3.533	0	40	KHAB	
COCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@H]2CCN(C)C2)Cc2ccccc21	643572527	GUSIBEQKXLYDPZ-VWLOTQADSA-N	527.109	3.896	0	40	KHAB	
CC1(C(=O)N2CCCCC3(CCN(Cc4ccccc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)CCCCC1	643578545	XWOGIHYCKGLXOH-IZZNHLLZSA-N	514.707	3.907	0	40	KHAB	
CO[C@@H]1CN(C(C)=O)C[C@H](C(C)C)[C@@H](c2cccc(F)c2)N(C(=O)c2cccc(F)c2)CCCCOC[C@@H](O)[C@H]1O	643586951	MOLQYAKIGAZZIL-XZTOTZIXSA-N	576.681	3.816	0	40	KHAB	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H]([C@@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@@H](OC(=O)[C@@H](O)[C@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	1529054768	RCINICONZNJXQF-CNCSTAFZSA-N	853.918	3.736	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	1835229	XGXLUHSOZUBQOY-ZRELAVNMSA-N	514.962	3.516	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CCN(C(C)=O)C2	3007289	KHHFZYHALPCJNX-UHFFFAOYSA-N	533.672	3.646	0	40	KHAB	
O=C(O)CCCNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1	3067569	WLFWBEBYSLUKLC-JLHYYAGUSA-N	500.143	3.557	0	40	KHAB	
O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1C[C@H]1CO1	3132190	ZUEKSBNZDDRQKI-VKHMYHEASA-N	518.781	3.731	0	40	KHAB	
COc1cc(-c2nnc(COC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)o2)cc(OC)c1OC	3367623	GOFHFMFQOILOKW-UHFFFAOYSA-N	552.005	3.947	0	40	KHAB	
COc1ccc2[nH]cc(CCNC(=O)/C(=C/c3cn(S(=O)(=O)N(C)C)c4ccccc34)NC(=O)c3ccccc3)c2c1	3765519	NULOAFJNZJDMOB-QRQIAZFYSA-N	585.686	3.916	0	40	KHAB	
CCOC(=O)[C@H](Cc1ccc(OC(=O)CNC(=O)OCc2ccccc2)cc1)NC(=O)OCc1ccccc1	4015552	MEVOLEFFTCAKRG-VWLOTQADSA-N	534.565	3.919	0	40	KHAB	
C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H](C)c1ccccc1	4633477	CNTIWQCMQAQOPR-ROUUACIJSA-N	510.568	3.681	0	40	KHAB	
CNC(=O)c1ccc[n+]([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c1	4897179	NDNGAXFXXZXRSA-TYKILGCBSA-O	581.601	3.539	0	40	KHAB	
O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccc(Br)cc1	11617085	SZSPKBOQIOGBPM-UHFFFAOYSA-N	509.356	3.892	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c1	12311777	FRSGZQYMHOEWCZ-UHFFFAOYSA-N	527.599	3.975	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2Cl)[C@H](C(=O)NC2CCCC2)c2ccco2)c1N	12703379	QASSJERVWSNLSQ-IBGZPJMESA-N	501.996	3.513	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCC(C)C)c1ccncc1	13031015	OIQQQWSDYQNSST-MHZLTWQESA-N	500.603	3.767	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2)cc1OC	17376748	YYAJTZJFZHVUTB-AMGIVPHBSA-N	551.665	3.873	0	40	KHAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)S(C)(=O)=O)c1	20060940	FEAQRACQWOZUMT-UHFFFAOYSA-N	517.629	3.518	0	40	KHAB	
CC(C)C[C@H](NC(=O)c1cccs1)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C	38536860	DWNDHQHGEDTLTB-FQEVSTJZSA-N	512.705	3.835	0	40	KHAB	
COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc(N6CCOCC6)o5)c(=O)n42)c2ccccc2CC3)cc1	59513119	VOEOSWJFLQJXEC-ZYSRDMNZSA-N	525.630	3.757	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	59651467	GNJWCAMQKOTCOB-UHFFFAOYSA-N	546.598	3.572	0	40	KHAB	
CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	59651744	IPPHOVCJDDCNKB-UHFFFAOYSA-N	569.680	3.655	0	40	KHAB	
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1	89984803	UJUIQYCHGMHOMO-UHFFFAOYSA-N	517.563	3.992	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(NC(=O)c4ccc(S(=O)(=O)N5C[C@@H](C)O[C@H](C)C5)cc4)c3)cc2)C[C@@H](C)O1	97961494	PBKNZHVMPIRWFE-YCAMKHIRSA-N	670.810	3.787	0	40	KHAB	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(C(C)=O)C3)cc1	97963503	LRPBSMKBYIEKBP-UHFFFAOYSA-N	535.688	3.892	0	40	KHAB	
COc1ccc(OC)c([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)c1	100308260	NEUZVHWRXLWSKR-XMMPIXPASA-N	551.669	3.987	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)c1cccc(S(=O)(=O)N2CCCCC2)c1	103024310	DZLQVBMWVASOFN-RCCKNPSSSA-N	534.059	3.981	0	40	KHAB	
COc1cc(C2=N/C(=C\c3ccc(OC(=O)c4ccc5c(c4)OCO5)c(OC)c3)C(=O)O2)ccc1OC(C)=O	104364695	ATYYRVKJRJWHRM-GRSHGNNSSA-N	531.473	3.922	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3C)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	105631730	DBONFGQSXAYCPK-RISWYLRJSA-N	536.650	3.911	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccccc3Cl)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	113634196	AMIKWKWDUZAGBF-UHFFFAOYSA-N	562.113	3.685	0	40	KHAB	
Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cc(C)c(Br)cc4C)cc3C2=O)s1	138570770	GXNJRTGOJDHAGV-UHFFFAOYSA-N	529.372	3.822	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCC3)cc2)c2ccc(F)cc2)cc1OC	139856853	PBSUSEKEJLEQDQ-UHFFFAOYSA-N	541.645	3.950	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccccc2)c(C)c1	215954919	NEZNGZHZCOMRLJ-UHFFFAOYSA-N	551.650	3.728	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	222607434	FBHFPFPYJIZTPH-OAQYLSRUSA-N	571.671	3.818	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222751403	IXWAOQRIRXIZHM-MRXNPFEDSA-N	500.448	3.540	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O	223444701	XUJPGHONWZOPJO-JOCHJYFZSA-N	509.628	3.691	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223516223	OCNPCJNSCJORND-AREMUKBSSA-N	602.551	4.000	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	223775224	PYQYPOZSLKNEOW-OAQYLSRUSA-N	511.619	3.883	0	40	KHAB	
O=C(COc1ccc(Cl)cc1Br)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224390670	RFGBMSWVRKTMBH-UHFFFAOYSA-N	531.856	3.851	0	40	KHAB	
CC[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224579999	WQOBKBMDZYMUIK-NRFANRHFSA-N	514.475	3.687	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224642878	CPHYSSHNTWXXQF-HSZRJFAPSA-N	508.084	3.994	0	40	KHAB	
COc1ccc(N(CC(=O)NCc2ccccc2CN2CCCC2)S(=O)(=O)c2ccccc2)cc1OC	224760670	PQDLQANOFAGYIX-UHFFFAOYSA-N	523.655	3.811	0	40	KHAB	
O=C(NCc1ccccc1CN1CCCC1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	224774972	IWDXXZAUYYUJSC-UHFFFAOYSA-N	532.710	3.719	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224832062	UWMPNHNNVAUOSF-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	225433378	GDLBPXQINNAMLZ-VWLOTQADSA-N	501.693	3.952	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	225474331	CEDOIYOEFSZCKO-SFHVURJKSA-N	562.461	3.947	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O	225603314	QUZAFVYXQHVPEX-VWLOTQADSA-N	528.074	3.801	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	225757178	ZSCXSSSOIUPCJP-RDPSFJRHSA-N	517.692	3.746	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260934131	XWLMDSNWJOTGIA-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	260951069	JXEFQADSUBIKBR-GOTSBHOMSA-N	501.693	3.916	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)c1	408693218	OXZBYGFUHBQHIP-UHFFFAOYSA-N	523.583	3.787	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OC)c(=O)n2[C@H]1c1ccc(OCC)cc1	408821777	ARAZILGZSMGUDV-CVGPFBNFSA-N	513.015	3.859	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1ccc(Cl)cc1	408832532	RDEZYABGMFXISM-FYXHJSOBSA-N	508.905	3.700	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	408983193	FZYZUFMHXSTIAY-UXAZKMGBSA-N	554.624	3.731	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409023557	YVIRVZMRKDHVKT-HTLDOHBKSA-N	622.703	3.943	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1	409171827	BJQBWWZLGGOSOW-LICLKQGHSA-N	536.322	3.880	0	40	KHAB	
CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OS(=O)(=O)c3ccccc3)c(OC)c2)C1=O	409195072	PBTNPIPOOBNINB-HYTQYMIGSA-N	505.570	3.841	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3cccc(F)c3)c(OC)c2)C1=O	409225207	LVVAEJCWNIOKOG-FYJGNVAPSA-N	505.502	3.953	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(OC)cc3Br)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409337462	VCSGXTDGKXNKGO-WLPTYJMBSA-N	617.518	3.985	0	40	KHAB	
Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1Cl	409410962	BKONJKDQZGDYNI-UHFFFAOYSA-N	550.058	3.722	0	40	KHAB	
Cc1ncsc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](Cc2ccccc2)NC(=O)C1	643559226	RKCXSRPLZDSNKH-NRFANRHFSA-N	541.073	3.877	0	40	KHAB	
C[C@@H]1NC(=O)C2(CCCCc3ccccc3OCCNC1=O)CCN(C(=O)COc1ccc(Cl)cc1)CC2	643565214	VBOHOYFOZNEHAI-NRFANRHFSA-N	542.076	3.754	0	40	KHAB	
O=C(CCc1ccccc1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643577575	BAJQSCRBNWKGTE-WUFINQPMSA-N	522.686	3.569	0	40	KHAB	
CCc1ccccc1NC(=O)CN1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3	1615130454	YPOANUGBFLOGJD-BKHJTQGXSA-N	572.750	3.869	0	40	KHAB	
CCOC(=O)c1sc2nc3c(SCCC(=O)O)cc(C(=O)c4cc(OC)ccc4O)cn3c(=O)c2c1C	3426150	WBNVGVTYQBOUQG-UHFFFAOYSA-N	542.591	3.906	0	40	KHAB	
COc1ccc(C(=O)Nc2nc3c(s2)C[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]3CC(=O)N[C@@H](CO)CC(C)C)cc1	4222268	RVXQOKCRUBGYDZ-GLIZFMLBSA-N	573.756	3.733	0	40	KHAB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	8424768	TWRQYHXJMWFTIE-QVFHAIOXSA-N	593.883	3.937	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2c1CCN(C)C2	9369205	PZPQMFQXLJSYDQ-IAGOWNOFSA-N	519.689	3.832	0	40	KHAB	
CC1(C)Oc2ccc(C(=O)NC3CCCCC3)cc2N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O	12645825	HTKCQMPGRSYUQF-UHFFFAOYSA-N	522.621	3.741	0	40	KHAB	
Cc1ccc(-n2c(SCC(=O)N3c4ccccc4NC(=O)C34CCCC4)nnc2N2CCOCC2)cc1	12689252	YTJJSINVBAOMCI-UHFFFAOYSA-N	518.643	3.803	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1C	20009205	QEMKFVODKKPVQC-CVDCTZTESA-N	512.628	3.788	0	40	KHAB	
C[C@H]1CCc2c(sc(NC(=O)CCC(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)c2C(N)=O)C1	20572196	ZDXXTBZZJIOBOS-TXEJJXNPSA-N	502.662	3.614	0	40	KHAB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1	38139421	CAYQONZLKHIQQX-IBGZPJMESA-N	534.638	3.886	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(C)cc1	44802784	MSSSFJICANXTNJ-UHFFFAOYSA-N	507.656	3.852	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CS(=O)(=O)N4CCOCC4)cc3)cc2)c1	60059987	NYQOGELJCXVFOL-UHFFFAOYSA-N	543.667	3.519	0	40	KHAB	
COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](O)[C@H]1OC(=O)c1cc(OC)c(OC)c(OC)c1	85641529	ULKKVMYTACUXQA-RQWNKGIKSA-N	564.635	3.508	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2-c2cc(OC)ccc2OC)cc1	97985223	CHGCTDGFGKPNFB-UHFFFAOYSA-N	664.810	3.926	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1Cl	100284334	ZMJCVLFNAYSODG-DYESRHJHSA-N	546.024	3.608	0	40	KHAB	
O=C(NC1CCCC1)[C@@H](c1ccc(Cl)cc1)N(CCN1CCOCC1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	100288763	PSDLCQFMLKGEPS-AREMUKBSSA-N	586.524	3.608	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](c2ccc(F)cc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1	100324161	DEKRVCRGDBEVBM-DEOSSOPVSA-N	547.612	3.985	0	40	KHAB	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Nc1cc(S(=O)(=O)N3CCCCC3)ccc1N1CCCCC1)C(=O)C2	102949312	ALLXTOGAOLYBRM-RXFWQSSRSA-N	537.748	3.989	0	40	KHAB	
CCNC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1	103509374	KDJRFUBIPJIVSW-INIZCTEOSA-N	594.187	3.575	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	106160401	DCWHMOZYTAPDMZ-GOSISDBHSA-N	524.430	3.808	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCc3ccco3)c(=O)cc1[C@@H](NC(C)=O)CC2	108451485	NKHUJRBMHJNLBC-SBUREZEXSA-N	549.624	3.615	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	150389332	PNKBTZXVWBDLDA-FJWZAKCXSA-N	634.492	3.904	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)C1	222597974	ZMNAXJJTEJZHIF-LJQANCHMSA-N	520.051	3.553	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)cc2)cc1OC	222680543	DICQWSPMLQYPNZ-KRWDZBQOSA-N	512.584	3.791	0	40	KHAB	
C[C@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222706296	MPBVAANXAZHNSW-OAQYLSRUSA-N	528.074	3.835	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	222898824	AQXSBIJMOGZSOZ-AWEZNQCLSA-N	520.866	3.619	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](C)C(=O)NCCC2=CCCCC2)cc1	222932061	QPFZVZDZUSGVSF-XMMPIXPASA-N	599.750	3.519	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(I)cc1	223076346	DMHVGGBANUGZJF-AWEZNQCLSA-N	545.215	3.986	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl	223174540	ZKQVYUISXFIJRX-MHZLTWQESA-N	554.062	3.946	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223230203	CXMXXFAJJCSEQO-SFHVURJKSA-N	520.051	3.598	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223239374	KBBPZHYLEBNJKY-MHZLTWQESA-N	521.683	3.846	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223469513	JVZHSZBZGYGFTN-AREMUKBSSA-N	555.672	3.767	0	40	KHAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	224565413	SSRKXUCPSPSYSO-JOCHJYFZSA-N	540.513	3.684	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224576088	FYBRZRLBIZQZBR-AREMUKBSSA-N	583.707	3.851	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225479280	FSJIDUARAOZVOR-LADGPHEKSA-N	516.708	3.638	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225531434	ZJJJLUPSTQQPQB-RUZDIDTESA-N	528.074	3.801	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1	225744385	SAYYKUJCMASIRV-UHFFFAOYSA-N	531.681	3.943	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1	226033880	HFOFMIDLHQNZCH-DEOSSOPVSA-N	573.465	3.916	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc1	247913708	FDRPPJHHXIOWSH-JPPUBGEISA-N	554.006	3.947	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	261020858	IHTUZXWHFBUOFV-MSOLQXFVSA-N	554.507	3.556	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCCO2	261079989	RCWQCJDJXYMUOH-GOSISDBHSA-N	596.544	3.708	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261083289	ROGFEYADNJMGNE-KCWPFWIISA-N	579.719	3.779	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	408614560	DQKVACJOLXDZRU-QHCPKHFHSA-N	537.638	3.828	0	40	KHAB	
CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1	408667485	UCTYRQFTOIIMKE-KRWDZBQOSA-N	517.376	3.941	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	408980088	UORZIFPETYMFOD-KOBOZNMDSA-N	613.692	3.833	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1ccccc1OC	409096350	KVYFMQARJXBXLP-AQIZGWBQSA-N	600.535	3.892	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1	409137177	VNHLTNLIEBIEOW-LZYBPNLTSA-N	586.335	3.577	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N1CCN(c2cccc(Cl)c2)CC1	409193457	CZOORYHVQGKLPZ-UHFFFAOYSA-N	500.020	3.546	0	40	KHAB	
COc1cc(C(=S)N2CCN(C)CC2)cc(I)c1OCC(=O)Nc1c(C)cccc1C	409270382	FDANRYAEHWFDMF-UHFFFAOYSA-N	553.466	3.857	0	40	KHAB	
COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(OC)cc4)CC(=O)N32)cc1	2151857	NJHDHANONSKYPH-LSYYVWMOSA-N	509.562	3.848	0	40	KHAB	biogenic
COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1C	3217931	FXHGLZGXPLBGHV-UHFFFAOYSA-N	553.622	3.648	0	40	KHAB	
COC(=O)c1sc(NC(=O)CCCS(=O)(=O)c2nc(-c3ccccc3OC)cc(C(F)(F)F)n2)c(C(N)=O)c1C	4176721	JVSVSRWJIXKKQS-UHFFFAOYSA-N	600.597	3.619	0	40	KHAB	
CCOc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12	10065816	JUEWWIKRCLLUGA-UHFFFAOYSA-N	502.662	3.688	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1OC	13023585	BKIOOELQJPLIIL-SANMLTNESA-N	516.602	3.923	0	40	KHAB	
Cc1ccc2cc(CN(CCCN3CCOCC3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1C	13151181	MAZRFTRAOANYNC-MHZLTWQESA-N	533.677	3.694	0	40	KHAB	
Cc1cccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)c1	19941283	LGDCDXRGFUMSDO-CFVYTDDHSA-N	501.624	3.692	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@@H](C)N2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2c1CC[C@@H](C)C2	22921000	FDNJXZBLQQCJPX-QZTJIDSGSA-N	513.660	3.923	0	40	KHAB	
C[C@@H]1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O	35454872	QZGOQORSUIQVIR-JITKPFFNSA-N	515.603	3.573	0	40	KHAB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	59418595	KUXOAJGGJUCYDI-RWTNITNYSA-N	504.608	3.825	0	40	KHAB	
O=C1N=C(O)[C@]2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C(=O)N1c1ccc(F)cc1	97956759	LZYQCGGBEZLGIB-VAVYLYDRSA-N	528.540	3.911	0	40	KHAB	
COC(=O)c1ccccc1-c1ccc(/C=c2/s/c(=C\C(=O)C(C)(C)C)n(CC(=O)NCCc3ccc(OC)c(OC)c3)c2=O)o1	97982264	CVZDIGSBVYTONM-JZFGUFBUSA-N	632.735	3.557	0	40	KHAB	
C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1	100341763	WJEWDAZYPZCAFU-GOSISDBHSA-N	531.622	3.779	0	40	KHAB	
COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc2C)cc1Cl	102993323	YMWIVBATDKGMQR-UHFFFAOYSA-N	594.111	3.613	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)sc(C(C)=O)c1C	103099843	JOYAGJLKFGWSPS-UHFFFAOYSA-N	550.655	3.714	0	40	KHAB	
CCc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(CC(=O)N4CCCC4)C3=O)cc2OC)cc1	106765532	PIOHDEOHSCVMIV-HAHDFKILSA-N	523.611	3.934	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	111461058	WOKYDUABXVBMRS-QCHPHUCNSA-N	557.466	3.968	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	113935471	LIKIQFMSHQBXJH-UHFFFAOYSA-N	526.677	3.564	0	40	KHAB	
COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)c1	138903788	JUOBHBGNSJPJHL-HNNXBMFYSA-N	505.365	3.618	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	150363454	PXFNVGOLJRRILJ-NWKGEQBZSA-N	650.491	3.524	0	40	KHAB	
CCOc1cc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccc(Cl)cc5Cl)c4n3)CC2)c(OCC)cc1-n1cnnn1	150374978	WZJOELVCIKAMAV-UHFFFAOYSA-N	675.559	3.623	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)[C@@H]2[C@H]3C=C[C@]4(CN([C@@H](c5ccc(Cl)cc5Cl)c5nnnn5-c5c(C)cccc5C)C(=O)[C@H]24)O3)CC1	150397778	XXYCGVNNGXOORK-XFIWMKDKSA-N	666.566	3.758	0	40	KHAB	
CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1)S(=O)(=O)c1ccccc1	216313960	KSMQZALHFLQMEW-UHFFFAOYSA-N	522.608	3.960	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222926200	ITVRDGGRVFFUSS-QFIPXVFZSA-N	512.047	3.620	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C	223380828	KFXPWYDPMUFXGQ-FQEVSTJZSA-N	518.676	3.967	0	40	KHAB	
CCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223441198	LJWDZKOWMUQGRZ-MHZLTWQESA-N	525.646	3.884	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223710106	UMFIPOBJNVQYAU-FQEVSTJZSA-N	572.083	3.860	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224202682	DIRABACBLHNFCQ-QFIPXVFZSA-N	517.692	3.739	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224375886	VOTKRYCOCCOIEF-RUZDIDTESA-N	587.645	3.875	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224578320	DJJJZVDDFWFQCW-QHCPKHFHSA-N	509.619	3.619	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224690261	FKEASGPEFKGFAT-NRFANRHFSA-N	515.676	3.636	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224843064	MQUHVTASPSTMSW-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224931595	MNSWBQPQGFTJLU-RUZDIDTESA-N	546.734	3.504	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224935668	KOCABMOODQWKCL-MRXNPFEDSA-N	558.484	3.822	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224986235	HVYRFBPQDJOOPQ-ZWKOTPCHSA-N	524.481	3.547	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	225652043	XJFSGLXDRJAOPL-WMZHIEFXSA-N	505.656	3.931	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260744360	OIMJEFQZUSDFTF-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260806484	RXKDIIZYCVBBMW-LJQANCHMSA-N	503.640	3.630	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	260932051	XGHVNHAXZQAONE-GOTSBHOMSA-N	565.692	3.985	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)cc1	408690003	SZEJHAJOCGBZAE-IMRHEYAYSA-N	506.555	3.975	0	40	KHAB	
C[C@H](NC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1	408704674	RGEUOIPKLJFXRW-RBUKOAKNSA-N	523.611	3.742	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccc(/C=c3\sc4n(c3=O)CCCN=4)o2)cc1	408840686	HQQQCICTJDJTDA-IWIPYMOSSA-N	542.082	3.708	0	40	KHAB	
CCOC(=O)COc1cc(Br)c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409033261	KMIBZKPFBCBFQQ-AOLPSBPOSA-N	615.502	3.511	0	40	KHAB	
Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(N([C@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2cc(Cl)ccc2C)cc1	575426015	KSIUYFNLDBZVCH-FCHUYYIVSA-N	619.570	3.764	0	40	KHAB	
C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)CCc3ccc4c(c3)n(C)c(=O)n4C)CC2)C(=O)N1	643563270	YVLOJOGELJRYNS-JOCHJYFZSA-N	532.685	3.729	0	40	KHAB	
COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O	918267	NMPTZGUZNLQOLG-UHFFFAOYSA-N	522.579	3.723	0	40	KHAB	
Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2	3367075	QSRDOIWVLZCXLS-CSKARUKUSA-N	510.934	3.569	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccc(I)cc3)=C(C)Nc3nc(CCCO)nn32)c1	8436891	YSIYAHSFDSEIQT-OAQYLSRUSA-N	545.381	3.744	0	40	KHAB	
O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	12311776	DSNYCGCPVZGKMD-UHFFFAOYSA-N	514.987	3.609	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1	13464724	APKPZXCBQWOKOH-RBJSKKJNSA-N	515.589	3.944	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)c2ccccc2S[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1	16737643	XMTWFOIVONSRTR-FQEVSTJZSA-N	516.000	3.664	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1	20060901	HQGDDHDNKOBTFJ-UHFFFAOYSA-N	517.629	3.518	0	40	KHAB	
CCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2Br)n1C	34895217	XAWQBDHWFQSLDS-UHFFFAOYSA-N	504.410	3.637	0	40	KHAB	
C[C@@H](NC[C@H](N)CCCCN)C(=O)NCCCCCC(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)coc2c1	70664738	RGVATAGBNHYSEP-NFBKMPQASA-N	554.663	3.616	0	40	KHAB	biogenic
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)[C@H](CC)c3nnnn3C[C@@H]3CCCO3)cc2c1	100375343	ZWFQNDCIFMYESL-UKILVPOCSA-N	546.628	3.975	0	40	KHAB	
Cn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O	100828213	URJMUPGJNFUWNU-UHFFFAOYSA-N	547.874	3.764	0	40	KHAB	
COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CCC(=O)NCCc4ccccc4)C(=O)N23)cc1OC	102745616	DFGIXFQYEPHDQK-SANMLTNESA-N	613.740	3.894	0	40	KHAB	
COC(=O)[C@@H](CC(C)C)N(Cc1nc(N)nc(Nc2ccccc2C)n1)Cc1nc(N)nc(Nc2ccccc2C)n1	102906123	CDFIPJIEPTXYGF-JOCHJYFZSA-N	571.690	3.915	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c2ccccc2)cc1	103053818	SGHXMXMKKDUOBW-UHFFFAOYSA-N	564.085	3.503	0	40	KHAB	
COC(=O)C1=C2[C@]3(O)C[C@@H]4C[C@@H]5[C@H]3CC[C@H](C)N5[C@@]24[C@@H]2CCC[C@H](OC)[C@@H]2[C@@H]1OC(=O)c1ccccc1	104221988	YYRMLJPFAHKRJD-DPNGVJTGSA-N	507.627	3.503	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(Sc5nc(C)cc(O)n5)o4)c(=O)n32)cc1	106104661	GJECEMLMMOPBQY-RPISRQAYSA-N	578.672	3.744	0	40	KHAB	
O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1ccc(I)cc1	113480848	CJPADJXVSAGEEG-KBPBESRZSA-N	525.437	3.529	0	40	KHAB	
C[C@@H](C(=O)OCC(=O)OCC(=O)OCCOC(=O)COC(=O)COC(=O)[C@H](C)c1ccc2cc(O)ccc2c1)c1ccc2cc(O)ccc2c1	164169931	BKMGXNIKGPGCPP-FGZHOGPDSA-N	690.654	3.571	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1	222901728	NOMWIYFJMOOHLZ-IBGZPJMESA-N	532.037	3.880	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223038693	JKHXDKPNEQFULY-VWLOTQADSA-N	613.733	3.778	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223073130	LRWSJUQCYNBFCL-FQEVSTJZSA-N	525.671	3.946	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	223105674	IFIXIHXRKUYDDM-ZWKOTPCHSA-N	512.047	3.886	0	40	KHAB	
COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)o1	223209871	TWHBPZZPXRIYDS-LOSJGSFVSA-N	506.628	3.823	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	223509216	SRPDAZKEJDYXRS-QFIPXVFZSA-N	517.692	3.883	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223936039	MNJNUBNLPJXDKR-MRXNPFEDSA-N	514.475	3.875	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224344036	PZNNDPZDOSAEOH-AREMUKBSSA-N	585.698	3.775	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224357178	DOGDFWRRJIDUOY-HHHXNRCGSA-N	597.709	3.919	0	40	KHAB	
CCc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)cc1	224519962	ORRGPGALEBUMMM-AREMUKBSSA-N	510.612	3.718	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](CC)C(=O)NC1CCCC1)S(C)(=O)=O	224541088	XIXHYRZQOKYOIE-VWLOTQADSA-N	529.703	3.890	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224588906	ZVGLLVRAGGHXJW-MHZLTWQESA-N	597.734	3.645	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224923038	FBFMAWXUNYZFST-DEOSSOPVSA-N	517.692	3.658	0	40	KHAB	
CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)cc1OC	225180415	VKZZRHCHKSVNJI-LOSJGSFVSA-N	516.631	3.937	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225240032	HVXXQXMEFXJGDI-WOJBJXKFSA-N	513.635	3.931	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225247724	RMKBGDHIUMFUEC-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	245190534	OGWKCGZFUXNPDA-DCGABTQFSA-N	824.972	3.518	0	40	KHAB	
CCCC[C@H](C)C(=O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@H](CC(=O)O)C(=O)O	253388242	CYKDMNNWBMLNSF-SEEIUFRHSA-N	587.751	3.863	0	40	KHAB	biogenic,in-vitro
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC)S(=O)(=O)c1ccc(C)cc1	260858324	NQMMXHUIAKYRJE-JOCHJYFZSA-N	537.682	3.925	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	261122047	ZKDUCFJQFVNYBC-RTBURBONSA-N	568.534	3.946	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)CC1	408532237	NOCBXJACBMXQLY-UHFFFAOYSA-N	542.057	3.828	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n32)c(OC)c1	408981069	YUFRLBCXWDYWSD-LMSRTUJASA-N	555.612	3.589	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(I)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409030566	DVFZHRXZRPZQHI-IZBTWGKQSA-N	634.492	3.904	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O[C@H](C)CC)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409041086	ZBMMILLHUWXRLB-HIHBYNQWSA-N	608.713	3.926	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCCC3)c3ccc(Br)cc23)C1=O)N1CCOCC1	409137660	XRTQBIKKBISOER-XKZIYDEJSA-N	589.512	3.702	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1	409148091	XFRXNGMWNLUZSR-FYJGNVAPSA-N	622.469	3.900	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1OC	409204597	AWBFWLGQLJAMFP-HMAPJEAMSA-N	634.505	3.911	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OCC(=O)N1CCOCC1	409205153	MXSPXIDWDOBSCX-UCQKPKSFSA-N	571.677	3.720	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl	409352909	FNTUSXQAHCFFLS-AWEZNQCLSA-N	501.996	3.960	0	40	KHAB	
COc1ccc(Br)cc1NC(=O)[C@@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)[C@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)C(=O)O	409386162	LJFCRAUZIVGHCH-SVBPBHIXSA-N	718.462	3.800	0	40	KHAB	
Nc1c(S(=O)(=O)c2ccccc2)c(Nc2cccc(F)c2)nn1CC(=O)Nc1ccc(F)c(F)c1	585146594	MLOUOFKVMLKTJS-UHFFFAOYSA-N	501.490	4.098	0	40	KHAB	
CN1CCC(CC(=O)N2CCOc3ccc(-c4cncnc4)cc3Cc3cccc(c3)C(=O)N(C)CC2)CC1	643582205	OHMOXPVVLSQQBP-UHFFFAOYSA-N	527.669	3.759	0	40	KHAB	
COc1cccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(C)cc2)c1	656697	KKMCXOLCZAMVCL-UHFFFAOYSA-N	520.611	3.635	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)n1	1770497	WJVNRHMDRRVCFF-UHFFFAOYSA-N	543.671	3.711	0	40	KHAB	
COC(=O)c1c(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)sc2c1CCCC2	3418521	OEHGTBIFKZQLBA-UHFFFAOYSA-N	584.672	3.969	0	40	KHAB	
COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc5ccccc45)CO[C@H]23)c1	3841734	IOXGQAJKZNYWTB-WBADGQHESA-N	507.568	3.696	0	40	KHAB	biogenic,in-vitro
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	4164578	CIWBQSYVNNPZIQ-YFYIJNNCSA-N	504.595	3.818	0	40	KHAB	
O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1	4766494	IACRRZWIUHFZLJ-UHFFFAOYSA-N	546.071	3.528	0	40	KHAB	
CC(C)(C)NC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	13680671	XRNWGKBZKZYMOK-DEOSSOPVSA-N	507.612	3.951	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1	14412056	KECJJDAZNHXMPW-UHFFFAOYSA-N	516.959	3.747	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1	15356696	LXSFUIJBYUSIHQ-UHFFFAOYSA-N	517.007	3.524	0	40	KHAB	
COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)cc1OC	20022134	ROQCFKUGHCJAHF-UHFFFAOYSA-N	510.612	3.849	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CSc2cn(CCNC(=O)c3c(F)cccc3F)c3ccccc23)CC1	97963790	TZQMEEBFUAXRGZ-UHFFFAOYSA-N	530.597	3.742	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1	100294792	NVAKMGYWCHWUIB-SAUQAEGZSA-N	548.061	3.627	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC(C)(C)C)c1c[nH]c2ccccc12	100325743	BOUIDPYTKNCCHZ-QFIPXVFZSA-N	534.642	3.925	0	40	KHAB	
Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N([C@@H](CC(C)C)C(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100864399	RZEQDWUQVYCUPE-BKMJFVCUSA-N	512.653	3.717	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3F)S(=O)(=O)c3ccccc3)cc2)n1	215904396	IJPDSLOQVVINLG-UHFFFAOYSA-N	555.613	3.559	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	222561504	LSQYVHSEPDOPGM-VWLOTQADSA-N	546.064	3.940	0	40	KHAB	
CCCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	222872898	VLBFSTAMSLRSAX-FQEVSTJZSA-N	505.656	3.780	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	222898347	IRMFRYYEMWTSHG-IBGZPJMESA-N	521.655	3.713	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223128772	ZKAZAXSCEBBAOT-QHCPKHFHSA-N	516.708	3.558	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223196853	RQPQLVRPCDCQFP-MHZLTWQESA-N	551.709	3.854	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223584739	UPOOAQHGZCHQCW-QFIPXVFZSA-N	585.508	3.781	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	224096613	QKDKOSUTLMOMOQ-NRFANRHFSA-N	501.693	3.940	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	224389656	AYGYJCGNGXZHFU-QHCPKHFHSA-N	505.656	3.932	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225371445	PAFVSRRXCHFVKA-AREMUKBSSA-N	546.709	3.737	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	225400034	YYFBFWXACCNSAO-VWLOTQADSA-N	517.692	3.918	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	225405580	MIRUCAPBWVRGOF-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c2ccccc2O1	226083109	WBMVVECHQKRKTL-RLWLMLJZSA-N	598.519	3.960	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	260938843	IKKPQZPEAWUNCH-RXVVDRJESA-N	524.083	3.837	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	408584856	VYVXJVPPBLWZOT-OAQYLSRUSA-N	517.401	3.764	0	40	KHAB	
COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c(C)c2)CC1=O	408650764	BPIUVWLTLSMIBI-RLSFZJFGSA-N	512.562	3.520	0	40	KHAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704964	WFZMDCBXQMUJBZ-INIZCTEOSA-N	566.057	3.705	0	40	KHAB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n21	409011593	GNLWEZSUBKFXNU-HPNAGLJXSA-N	518.635	3.879	0	40	KHAB	
CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(Cl)c1	409261081	AZACXPOIRPSXEE-UHFFFAOYSA-N	500.448	3.655	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	409336225	MYPNQTUBZQPYTQ-ZYSRDMNZSA-N	586.666	3.970	0	40	KHAB	
CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccc3c(c2)OCO3)CC(=O)N1	643556734	PJONZXHCPWGDNK-HXUWFJFHSA-N	530.021	3.644	0	40	KHAB	
C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)c3cnc4sccn4c3=O)CC2)CN(C)C1=O	643563635	HTTFCJJLCAXAHO-LJQANCHMSA-N	508.644	3.631	0	40	KHAB	
COc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc1	3243367	BHNFRNKUDHYQBQ-UHFFFAOYSA-N	504.948	3.954	0	40	KHAB	
O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ncc(Cl)cc1Cl	3276970	VRRADWHYZUBXGI-UHFFFAOYSA-N	538.365	3.756	0	40	KHAB	
COc1cc(NC(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC(=O)N4CCCC4)[C@H](O)CC[C@@H]3[C@]2(C)CO)cc(OC)c1	4236798	BLLXMKQABOJQAD-SKWSRTDQSA-N	518.651	3.819	0	40	KHAB	biogenic,in-vitro
CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2Cc2ccccn2)cc1	4762262	ULPQZTHOLKLSJV-HSZRJFAPSA-N	518.595	3.798	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1OC	6074945	YWFUKVBIZXASCA-NDEPHWFRSA-N	604.639	3.957	0	40	KHAB	
CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C2CC2)cc1	8677510	ZQDSEOJVAXRFQR-UHFFFAOYSA-N	519.689	3.822	0	40	KHAB	
Cc1cccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)Nc2ccc(F)cc2)c1	8684015	WDWAPPGVAQBMET-UHFFFAOYSA-N	582.683	3.626	0	40	KHAB	
CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)nc1C	15587441	FMZAROCUGFKIBH-UHFFFAOYSA-N	505.552	3.860	0	40	KHAB	
COc1cccc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3C)C(=S)N2NC(=O)c2ccccc2)c1	22825796	DCAVSMGNQZOMLY-HSZRJFAPSA-N	502.596	3.988	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccccc2)cc1	22840911	VINPUZYEELKAMA-QFIPXVFZSA-N	516.579	3.539	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1C(=O)N1CCCCCC1	60028290	QUIATVGBCBBLCC-UHFFFAOYSA-N	573.697	3.720	0	40	KHAB	
O=C(CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccc(F)cc1)Nc1nc2ccccc2s1	97985096	ALLHSTXVTCYUQV-UHFFFAOYSA-N	667.770	3.698	0	40	KHAB	
COc1cc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	98046727	PTWQHACJXJQUKP-HSZRJFAPSA-N	573.440	3.849	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1OC	100309008	HIOATAOHUFRISO-XMMPIXPASA-N	567.668	3.687	0	40	KHAB	
CC(C)[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(Cl)cc5)[C@H]34)[C@@H]2C1=O	100922446	FTAZALCRYXXPFA-NPGFSVHMSA-N	519.044	3.672	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1	103034077	VZGSQEGFNFEZGT-UHFFFAOYSA-N	535.688	3.605	0	40	KHAB	
C[C@@H](c1nnc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)n1-c1ccc(F)cc1)N(C)C	103121835	UQGIZWDJIKGZLL-AWEZNQCLSA-N	541.074	3.664	0	40	KHAB	
CSCC[C@@H]1N[C@@]2(C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12	103129963	OQKYSKQSCSKLKF-BCZYHNNCSA-N	568.699	3.702	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1	222591135	UVSXJVPUCJFQRG-GOSISDBHSA-N	562.461	3.947	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	222892378	CEPOHEYVWGAGMF-DEOSSOPVSA-N	517.692	3.882	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	222908127	AFRBSLUPNDBCCB-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H](C)C(=O)NCC(C)C)cc1	222949685	HQAXLGGJDCTGDS-QFIPXVFZSA-N	529.703	3.602	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(Cc2c(F)cccc2Cl)CC1	224326675	ICLZJVXTSNMMOJ-UHFFFAOYSA-N	524.058	3.671	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224337715	HBGAHZQAHTXBNT-QHCPKHFHSA-N	506.068	3.972	0	40	KHAB	
Cc1cccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)n2)c1	224406797	IVULOBHDINKGFX-UHFFFAOYSA-N	504.981	3.623	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)s1	224421739	YOJKAMKIAZUXSR-UHFFFAOYSA-N	513.022	3.818	0	40	KHAB	
O=C(NCc1cccc(CN2CCCCC2)c1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1	224665361	ORTHWJPJMUNMOQ-MHZLTWQESA-N	505.640	3.945	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	225020257	VNGIWXOFVBTNJP-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	225220148	VFOYXFDHMFNXKH-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225277251	MYKUTQSVBGCVLB-RUZDIDTESA-N	513.635	3.933	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225358718	XZCSPIILRKTLNH-QZTJIDSGSA-N	554.507	3.556	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225604908	RSBKMGXEMRJCBJ-XMMPIXPASA-N	532.037	3.631	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225682072	BVOYDUGVERTDOP-QGZVFWFLSA-N	542.471	3.544	0	40	KHAB	
Cc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C	225691593	YDBSLKMEGJPVAC-QHCPKHFHSA-N	501.693	3.834	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3ccc(Cl)cc32)cc1	260934942	NQQWECYRLOXQAQ-BXKMTCNYSA-N	549.070	3.886	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1	408591561	JOSRLECRYSBNRN-UHFFFAOYSA-N	544.457	3.806	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	408618020	ISUZGMXTCYRMTG-UHFFFAOYSA-N	528.583	3.641	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N[C@H]1c1ccc(O)c(OCC)c1	408731835	NFXAKLGPUIWNCN-AFHVAHMMSA-N	543.439	3.774	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1cccs1	408844916	XFFICCYBSXWOKL-QHVUTBCBSA-N	553.445	3.630	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408905478	APNXXVABDGHXNQ-KZVLXBEFSA-N	522.623	3.604	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	409022643	FEVBDKSAXKGPCT-DJTCXORXSA-N	566.676	3.859	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)c2ccccc2OC)cc1	409025813	XNDBUHUDHZRZTI-UHFFFAOYSA-N	523.611	3.774	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(I)cc(I)c3OC(C)=O)c2=O)=N1	409034054	GLGBLKOCBWNWJF-ZNQKWNQWSA-N	714.319	3.933	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(I)c1OC(C)=O	409038871	FUCFBNKLRAJMEQ-XOYGFPHKSA-N	632.476	3.727	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OCC	409106926	NMHOCDBAIGWQEM-CXUHLZMHSA-N	530.393	3.778	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC(=O)O	409174487	UQCZELRGWGGJJT-VGOFMYFVSA-N	528.686	3.514	0	40	KHAB	
COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O	524730403	IDEWDAYPFNITEN-VKGTZQKMSA-N	523.538	3.525	0	40	KHAB	biogenic
COC(=O)COc1ccccc1[C@H](CC(=O)OC)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O	524732039	USIAKFPMSUNLRM-SLQAJWMNSA-N	551.548	3.576	0	40	KHAB	biogenic
Cc1nc2cc(NC(=O)CN3CC[C@@H]4NC(=O)[C@@H](Cc5ccccc5)NC(=O)C5(CC=CC[C@@H]4C3)CCOCC5)ccc2n1C	1615126125	HWTRIFJSWQXCEV-JNQIMCCTSA-N	612.775	3.501	0	40	KHAB	
O=C1N[C@H]2CCN(C(=O)CCOc3cccc(F)c3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037957022	PZJBFVQPQBEOFR-QUFBTCJSSA-N	577.697	3.802	0	40	KHAB	
COC(=O)c1cccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3ccc(OC)cc3[nH]c2=O)c1	915949	CLCJAMGQCUIQLI-UHFFFAOYSA-N	510.543	3.854	0	40	KHAB	
CCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccncc2)cc1	6077993	DKBFSCOWMBVXHN-NRFANRHFSA-N	524.647	3.701	0	40	KHAB	
COCCn1c(SCC(=O)Nc2cc(OC)c(NC(=O)c3ccco3)cc2OC)nc2ccccc2c1=O	6905312	IAWHAWVPCFTKRG-UHFFFAOYSA-N	538.582	3.636	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(Cl)nn(-c4ccccc4)c3C)c(=O)n2[C@@H]1c1ccccc1	9659746	ITLDJXPOJKJKCQ-FQWPPLDYSA-N	519.026	3.946	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1cccc2c1CCCC2	12473368	MOQCUKDHGFYDOW-WYLSIVMYSA-N	527.662	3.872	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)cc1	12480086	UEWAFDCVELEFBJ-JIPXPUAJSA-N	517.561	3.649	0	40	KHAB	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1	12599879	CHJPERKVLDCSLU-HSZRJFAPSA-N	505.571	3.577	0	40	KHAB	
NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1	13133661	URROTLKFNLJLLU-UHFFFAOYSA-N	504.684	3.965	0	40	KHAB	
CCN(c1ccc(OCC(=O)N2CCN(c3ccccc3OC)CC2)cc1)S(=O)(=O)c1ccccc1	13585025	SECOSTNVWHGSKX-UHFFFAOYSA-N	509.628	3.638	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1	19855802	UQNCYWLDWVBGHE-UHFFFAOYSA-N	509.628	3.822	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1OC	20107967	AXCDYMUYYPQFBN-QGZVFWFLSA-N	501.432	3.869	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)CC1	22233709	WFQBBVRLDCOGIT-UHFFFAOYSA-N	527.618	3.528	0	40	KHAB	
Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)cc1C	22282417	KINQRWRXFPLYLF-FQEVSTJZSA-N	500.642	3.780	0	40	KHAB	
CC(C)NC(=O)c1ccc(Cn2c(SCC(=O)NCc3ccccc3)nc3ccccc3c2=O)cc1	33058586	VXRMFVZPQFRIGA-UHFFFAOYSA-N	500.624	3.992	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2)c(C)c1	59837842	YEQPVVULUITCNT-UHFFFAOYSA-N	569.749	3.904	0	40	KHAB	
COc1cc([C@@H]2NC(=O)NC(C)=C2[N+](=O)[O-])ccc1OCCCCOc1ccc([C@@H]2NC(=O)NC(C)=C2[N+](=O)[O-])cc1OC	100926300	OKEYXEPEMQOMCQ-ZEQRLZLVSA-N	612.596	3.666	0	40	KHAB	
O=C(CNS(=O)(=O)c1ccc(Br)cc1)Nc1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl	102996569	HOQSJKHGHPFVMU-UHFFFAOYSA-N	576.853	3.959	0	40	KHAB	
CO[C@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1OC(C)=O	123347067	UYQMTWMXBKEHJQ-LNLJLNSASA-N	576.727	3.681	0	40	KHAB	
CO[C@H]1[C@H](O)[C@@H](C)O[C@@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1OC(C)=O	123347288	UYQMTWMXBKEHJQ-XCZDOZNMSA-N	576.727	3.681	0	40	KHAB	
CCOC(=O)c1cc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)ccc1Cl	215911329	FBRXVRBDLWGORQ-UHFFFAOYSA-N	536.775	3.526	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccccc2)C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1	222735388	POUMKVRVXZUXHX-HSZRJFAPSA-N	563.720	3.845	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222856488	OWLOSWISWQTQKS-VWLOTQADSA-N	574.099	3.509	0	40	KHAB	
COc1ccccc1CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222891213	QCWJTOQCKZVVNN-OAQYLSRUSA-N	567.683	3.941	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223164085	VHMACNYLBPLVRZ-IAGOWNOFSA-N	542.471	3.686	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1	223647920	ZHTGRSCWNYGQEK-UHFFFAOYSA-N	547.398	3.702	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223790374	YUMMBSPELIAFRE-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223906259	GKJTUXAPRICPEJ-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1	224380989	ZZYDOHDYXPNMLX-UHFFFAOYSA-N	584.160	3.888	0	40	KHAB	
O=S(=O)(Cc1ccc(Cl)cc1Cl)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224387863	ONLUGVBILHUWNW-UHFFFAOYSA-N	507.461	3.666	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1SCc1ccccc1	224459730	TVCJZFVYJXXNQB-UHFFFAOYSA-N	512.653	3.809	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	224677973	DGHQKCOEZOVTFG-HSZRJFAPSA-N	508.084	3.994	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224763586	WRTBLKRZLPRFDA-XMMPIXPASA-N	534.698	3.635	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224859410	UHLFISDEOWWMPN-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224863203	CFZXXZCAMFATHU-FQEVSTJZSA-N	540.469	3.718	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCC3(c4ccccc4)CCOCC3)Oc3cc(C)ccc32)cc1	225003879	NWQRFPUBGXNGIX-MHZLTWQESA-N	536.650	3.825	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225184644	YWWMUGQXERGCKC-DEOSSOPVSA-N	516.708	3.558	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1	225414063	DZODJPYCGHFOKT-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	225418765	CYJCIWTYCUYWPL-DEOSSOPVSA-N	547.718	3.974	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225560805	REWFKMKZNOISKN-MRXNPFEDSA-N	500.448	3.701	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225662957	GHFZZAUEIMHSRW-GBXCKJPGSA-N	505.656	3.949	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260572021	GHZAJDSNDBOHSS-JOCHJYFZSA-N	507.656	3.916	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260782381	KVUWLIDVEWYOTC-OAQYLSRUSA-N	517.692	3.616	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260905819	PIALLYUAVQBMBG-JOCHJYFZSA-N	517.692	3.739	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(I)c1OCc1ccccc1Cl	408596180	RLTFNYREAPDTDK-VIZOYTHASA-N	542.713	3.510	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1	408683060	HHBAGZCTCUQHGZ-OTLGMJNYSA-N	516.550	3.606	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)c2)cc1	408683149	HNLCYAFBTPFZOF-WUBOSGNUSA-N	516.550	3.751	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1	408703538	SGUBUYZHBPJZPS-UHFFFAOYSA-N	580.084	3.731	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408762220	DHOKGLZJPBIUAP-JQTKYWOZSA-N	584.650	3.878	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408892844	JZOMCRUOIFNFNC-UHFFFAOYSA-N	504.605	3.843	0	40	KHAB	
CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccc(I)cc1	409027777	RJJSJBAXHUUUOS-UHFFFAOYSA-N	538.860	3.760	0	40	KHAB	
CCOc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCC(=O)Nc1ccccc1	409104484	IZHPHGBZIUONET-UHFFFAOYSA-N	660.174	3.881	0	40	KHAB	
CCc1ccc(NC(=O)CN2CCC3(CC=CC[C@@H]4COCC[C@@H]4NC(=O)[C@@H](CC(C)C)NC3=O)CC2)cc1	1615125268	HBCDGOUBQQECRU-FXVJXKIMSA-N	538.733	3.672	0	40	KHAB	
COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)CC(=O)N32)cc(OC)c1OC	1870119	FTIAMLCFLBPMCP-PZGXJGMVSA-N	555.587	3.808	0	40	KHAB	biogenic
COc1cc([C@@H]2c3cc4c(cc3O[C@H](NNS(=O)(=O)c3ccc(C)cc3)[C@H]2C)OCO4)cc(OC)c1OC	5956793	IHRHBTUTNJIKMJ-FQICASNESA-N	542.610	3.719	0	40	KHAB	
CCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CCC)C(=O)NC2CCCC2)cc1	6481065	OWDQBECBOACWJW-LJQANCHMSA-N	501.653	3.877	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1	6601309	UCWNANRHJVEMSV-QFIPXVFZSA-N	507.616	3.670	0	40	KHAB	
COC(=O)C1=c2s/c(=C\c3cccc(OC)c3)c(=O)n2C(N)=C(c2nc3ccccc3s2)[C@H]1c1cccc(OC)c1	8448519	XJFCTNQHTVBXTC-GBQPJDALSA-N	583.691	3.771	0	40	KHAB	
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)N[C@@H](C)c2ccccc2)CC1	8918032	YWDYFPHFOPBXIW-JTAQYXEDSA-N	516.683	3.547	0	40	KHAB	biogenic
COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)N2CCOCC2)cc1	12536178	GNHRLTZTZZPKML-AREMUKBSSA-N	509.628	3.608	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12	12889220	DJHDQVLTJNRSES-SLCGYIOCSA-N	504.656	3.790	0	40	KHAB	biogenic
Cc1ccc(NC(=O)NC[C@H]2COc3ccccc3O2)cc1NC(=O)NC[C@@H]1COc2ccccc2O1	16347488	FPAKYAOSUVZRNQ-VQTJNVASSA-N	504.543	3.918	0	40	KHAB	
COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1	96022007	CUXJXNKQYGVDCA-UHFFFAOYSA-N	597.140	3.979	0	40	KHAB	
CSc1ccc(/C=C2\SC(=O)N(CCNC(=O)CN3C(=O)N[C@]4(C[C@@H](C)CC(C)(C)C4)C3=O)C2=O)cc1	97980390	ZASNELPSJGBOBT-VBUDCRAESA-N	544.699	3.698	0	40	KHAB	
Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)N3CCCN(S(=O)(=O)c4ccc(-n5c(=O)c(C(C)C)c(C)n5C)cc4)CC3)cc2)n1C	98009011	CBOBVZXJGKJRTN-UHFFFAOYSA-N	684.885	3.614	0	40	KHAB	
COC(=O)c1ccc(NC(=O)c2cc(=O)n(Cc3ccc4c(c3)OCO4)/c(=N/Cc3ccc4c(c3)OCO4)s2)cc1	100163925	TVPWOMDMPFQUIG-FLWNBWAVSA-N	573.583	3.555	0	40	KHAB	
CC1=NN(c2ccccc2)C(=O)[C@]12Cc1cc(Br)ccc1N1CCN(c3ncccn3)C[C@H]12	103405412	XZHKFTRNROCOPK-WIOPSUGQSA-N	503.404	3.900	0	40	KHAB	
COc1cc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccccc2)cc2ccccc12	150340704	YDTGMILTYFXNDF-IWWWZYECSA-N	898.078	3.951	0	40	KHAB	
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	150383466	FJJSXICVINYXFQ-UHFFFAOYSA-N	666.888	3.998	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	222561805	ZVFVZBBNSQDIGT-VWLOTQADSA-N	546.064	3.940	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1	222780494	LBDHXTPRIZNDJU-UHFFFAOYSA-N	533.650	3.929	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222845603	YHGHKNNYIFVPFX-IBGZPJMESA-N	620.124	3.733	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	223168701	NOXLRIIVUWGUIW-IBGZPJMESA-N	500.448	3.621	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223371405	UZUMLEMJCICQGW-MVSFAKPFSA-N	642.174	3.805	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	223486890	FOBBJPOSYXGFRA-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCCO2	224040120	GYSJCCXKLPRLKN-SFHVURJKSA-N	552.093	3.599	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224502286	OGWBCZJAOFKXRG-XMMPIXPASA-N	579.719	3.885	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](CC)C(=O)NC1CCCC1)S(C)(=O)=O	224578584	QWONFVZVAWCMBD-VWLOTQADSA-N	529.703	3.890	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224690212	XPYDORUOYCKXAM-QHCPKHFHSA-N	565.692	3.905	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224954348	AVKCZNOYKIEDAJ-HSZRJFAPSA-N	538.110	3.737	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	224993845	FRJWKFYTCSPVBJ-QFIPXVFZSA-N	583.707	3.851	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225144999	PGTRQZYFHWZSLS-QFIPXVFZSA-N	532.062	3.741	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1	225198545	SSKHVNCSESLPKJ-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225215356	XDSNXNMCDYVZQM-HSZRJFAPSA-N	537.126	3.903	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225757289	FTUDATXBUMNEMM-XMSQKQJNSA-N	524.083	3.837	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)Cc2ccccc2)cc1C	226046175	MKTLIUBGZVUQED-UHFFFAOYSA-N	551.694	3.888	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)cc1	227141830	OLLJBESIBJWEEF-ZOQSKRTJSA-N	563.720	3.605	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260755896	DQKCJOJCTKXBTQ-HSZRJFAPSA-N	521.655	3.713	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	260935391	IEFSHFOOIYHZCN-DENIHFKCSA-N	521.655	3.713	0	40	KHAB	
CC(C)OC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccco4)cc3)CC2=O)cc1	408637700	NDNWWSGZVBXXPO-HXUWFJFHSA-N	519.506	3.843	0	40	KHAB	
CC(C)OC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1	408652674	GNUOQOREANGIRS-MRXNPFEDSA-N	503.349	3.549	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(Br)s4)c(=O)n32)cc1OCC	408943167	YISKLDYWONAVOM-ZMUHTPIZSA-N	549.468	3.640	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c(Br)cc1OCC(=O)OC	409018148	XTTBQEHYJWVBAK-OEAKJJBVSA-N	618.506	3.785	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409041032	ZTDOURZKTFCXOG-IYVASWNSSA-N	580.659	3.528	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409101380	BMTAVDWFGGKQGG-XXMKCSCWSA-N	537.707	3.843	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	409155490	QDCVUYCSDYOKIC-FJWZAKCXSA-N	544.576	3.807	0	40	KHAB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC	409245392	SCFRDIUALUTURZ-CNHKJKLMSA-N	553.362	3.824	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(Br)cc1	409335594	KMQPEYZAOULCNY-WLJFKGHSSA-N	543.439	3.665	0	40	KHAB	
Cn1ccnc1COc1ccc(CN2CC(=O)NCCCCCOc3ccc(CCC(=O)O)cc3C2)cc1	643572160	AKFFRXLAOXZQHE-UHFFFAOYSA-N	520.630	3.697	0	40	KHAB	
COc1cccc(-c2ccc3c(c2)OCCC2(CCN(C(=O)Nc4cccc(F)c4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1	1548889848	KZPNIFXDDUPNRJ-VPUSJEBWSA-N	638.718	3.591	0	40	KHAB	
O=C1NC[C@@H](Cc2ccccc2)NC(=O)C2(CC=CCOc3ccccc31)CCN(c1ncccn1)CC2	2037843430	CRVBGDADKRZTJP-XMMPIXPASA-N	511.626	3.559	0	40	KHAB	
CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C2CC2)cc1	1333418	YWLOJEPGWRGCRV-UHFFFAOYSA-N	527.668	3.689	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc3n(Cc4ccccc4)c4ccccc4n23)cc1	1364877	MQUJEPWHVFKMGT-UHFFFAOYSA-N	520.640	3.713	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	2189657	CNJTZSWYMNELAT-CNEDASOKSA-N	531.428	3.941	0	40	KHAB	
COc1cc([C@H](C(=O)NC(C)(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	6074392	BIAHFOXQOCAOPE-MUUNZHRXSA-N	589.649	3.871	0	40	KHAB	
CCCC[C@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6481490	GDVRUKJOLAVKAL-JOCHJYFZSA-N	524.622	3.597	0	40	KHAB	
CCCOCCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1	6500654	CQRCYNWOOAKABY-AREMUKBSSA-N	519.598	3.537	0	40	KHAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCC(C)C)c1ccc(OC)c(OC)c1	6860582	BYIPVSKMKKKRFO-DEOSSOPVSA-N	553.685	3.954	0	40	KHAB	
CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2N2C(=O)[C@@H](Oc3ccccc3)[C@H]2/C=C/c2ccccc2)O1	8439694	SIJCESLFPDXFCO-YDDIAJGTSA-N	507.583	3.755	0	40	KHAB	
Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(CC(=O)NC2CCCC2)c2ccc(F)c(Cl)c2)cc1	12473003	NXAMBHNMDYWBTO-UUWRZZSWSA-N	508.015	3.567	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1ccc(C)cc1	12479639	ARYRNNVLMXHQFG-JOCHJYFZSA-N	509.632	3.692	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C3CCN(c4ncnc5sc(C)c(C)c45)CC3)CC2)c1	12891661	GEFIIKOTDKZVCI-UHFFFAOYSA-N	527.716	3.674	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)CC)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1	13024444	BQDFSRUVFBYVBP-GJZUVCINSA-N	507.635	3.884	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NCCOC)c2ccc(C)cc2)cc1	19856755	OZNPBYRPIRIUIF-UHFFFAOYSA-N	525.627	3.604	0	40	KHAB	
COc1ccc(Cl)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1	20005545	ZMQAXLGAEHNZAH-HXUWFJFHSA-N	504.992	3.894	0	40	KHAB	
CN1CCN(c2ccccc2NC(=S)NC(=O)c2cc(I)ccc2Cl)CC1	34895821	OLELTQUVPIICDU-UHFFFAOYSA-N	514.820	3.823	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)c1OC	38145900	HRLOWXBXCCEVIB-LGGPFLRQSA-N	571.634	3.721	0	40	KHAB	
CCOc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)ccc1O	38145923	YVFIDQAYLBHHRW-SMSORMJASA-N	589.649	3.623	0	40	KHAB	
CSCC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCc1ccco1	70707524	OWXVMMAXNQCBSH-KYPHJKQUSA-N	528.634	3.785	0	40	KHAB	biogenic
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](OCc3ccccc3)O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]2OCc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	94303107	OCFLKKJTMHTQPP-IUZHJWHZSA-N	777.820	3.669	0	40	KHAB	in-vitro
COCCNC(=O)c1ccc(Cn2c(SCC(=O)Nc3ccc(C)c(F)c3)nc3ccccc3c2=O)cc1	102611340	SCLXJTLPAUYJNU-UHFFFAOYSA-N	534.613	3.999	0	40	KHAB	
Cc1ccc(N2C(=O)/C(=C/Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c3ccccc3C2=O)cc1C	103004912	DCTQQGGPSSNDLF-NLRVBDNBSA-N	517.607	3.964	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3nc(C)c(C)s3)c(=O)cc1[C@@H](NC(C)=O)CC2	108447849	AHABSBHGYDQTAX-FQEVSTJZSA-N	552.653	3.987	0	40	KHAB	biogenic
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(F)cc1	113516818	AVXVTDDBTUMXSN-UHFFFAOYSA-N	541.026	3.531	0	40	KHAB	
Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@@]2(C)O4)no1	169332487	VNHKCEKJZJZVKW-SDERSDJRSA-N	539.032	3.765	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222606634	IOYFBERJOCXVFE-HXUWFJFHSA-N	557.644	3.510	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	222783005	IDNGQRYSQMZGJS-NRFANRHFSA-N	523.655	3.616	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	222851151	OTBSKRKHOBXTAA-CYBMUJFWSA-N	536.865	3.585	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223063355	ZXSCOQDARAGQDT-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223208287	NKYJKPONIBCBRQ-HSZRJFAPSA-N	545.702	3.992	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223732793	MLXMFSIIRWNURK-SFHVURJKSA-N	522.067	3.591	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	223846530	WHUFUVQJVAVKCS-NRFANRHFSA-N	511.619	3.965	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224579533	GNXNATGGOYKZKU-DEOSSOPVSA-N	545.702	3.850	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224629517	KJAVLCSPUXSCPM-OAHLLOKOSA-N	518.438	3.840	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1Cl)c1ccc(Br)cc1F	224893349	GTLPMMUJWQPQGE-UHFFFAOYSA-N	507.809	3.983	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224951535	OOHHAUHWHAKVSA-HHHXNRCGSA-N	572.678	3.742	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224956803	YWTWMRUGZIYSQV-HSZRJFAPSA-N	599.535	3.679	0	40	KHAB	
COc1ccc(-c2nnc(NS(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)s2)cc1	225146401	CLFIVSKOZQMVHL-UHFFFAOYSA-N	508.994	3.772	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1C(=O)N1CCOCC1	225160215	IRIPGICWZRUNCL-UHFFFAOYSA-N	507.659	3.639	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccc(Cl)cc2)cc1OC	225249885	OLSHGPYJROUBBM-LJQANCHMSA-N	533.002	3.509	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225393266	VFOOCVLPAROWSH-ZWKOTPCHSA-N	543.608	3.812	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	225466161	YUHJOQASMRAJQZ-MRXNPFEDSA-N	544.899	3.812	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	225467677	CJZKOBMBGCZHQY-IBGZPJMESA-N	524.083	3.837	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225581738	MYWOJGWOQKNJQH-MRXNPFEDSA-N	517.545	3.552	0	40	KHAB	
S=C(NCc1ccccc1Cl)Nc1nc(N2CCOCC2)cc(N2CCN(c3ccccc3)CC2)n1	225937144	YWGBWUCSTOHQNA-UHFFFAOYSA-N	524.094	3.780	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)c1	226043003	ICMBKSXNDORLDG-UHFFFAOYSA-N	521.705	3.790	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1	226077989	KWCFVWDEUPNNCM-UHFFFAOYSA-N	532.622	3.626	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NC4CCCCC4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NCc2ccccc2)cc1	231620022	SSUAGWZIDSHRDB-NNKQDFRASA-N	557.691	3.544	0	40	KHAB	
CCN(CC)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(CCCC(=O)O)C(=O)[C@@H]23)cc1	245229291	SPXIXMYOIAPHLD-JQXZKVICSA-N	541.695	3.621	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)c(OC)cc3nc2O)N2CCC[C@H](C)C2)cc1	253499983	DCIFGUHOQAPHFF-SSOJOUAXSA-N	504.591	3.822	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260758205	DANBDFAKSBLGBH-JOCHJYFZSA-N	529.703	3.944	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260795546	NKLUCPMFSANTJX-JOCHJYFZSA-N	529.703	3.944	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260811519	SLQIFZJLPBQSNA-OAQYLSRUSA-N	515.676	3.554	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c2ccccc2)cc1OC	260828927	FOVAGAWAQQNLNA-GOSISDBHSA-N	512.584	3.548	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(I)c3)c(=O)n2[C@@H]1c1cccs1	408725793	KHGULRJCVBIBSB-NQUDRAQSSA-N	631.311	3.933	0	40	KHAB	
CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n21	409016681	RHINPZKXGQHPEU-NTWBUQQASA-N	558.656	3.985	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(C)c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC	409095162	HATPCVVSWUXMNK-CSJROMOCSA-N	528.678	3.912	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	409168520	LXCNGVVLHQHBCY-YISBGNHJSA-N	623.731	3.945	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OC(C)(C)C)c(I)c3)C2=O)o1	409398223	BZXGXULHYKDGPK-GDNBJRDFSA-N	524.311	3.941	0	40	KHAB	
CC(=O)NC1CCN(C(=O)C[C@]2(COc3cc(C)c(Cl)c(C)c3)CN(Cc3ccncc3)CCO2)CC1	585284310	JQFMCZXLLGMGAI-MUUNZHRXSA-N	529.081	3.519	0	40	KHAB	
COc1ccc(CN2CCOC[C@](COc3cccc(Cl)c3)(OC)C2)cc1OCCn1ccnc1	2037932396	AGVGNTOPTPVALU-AREMUKBSSA-N	502.011	3.921	0	40	KHAB	
COC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)sc2c1[C@H](C(=O)OC)CC2	944149	OYXUWGYYXBEBBP-SECBINFHSA-N	528.377	3.778	0	40	KHAB	
Cc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2c(=O)n1NC(=O)CNc1ccccc1Cl	1651072	NXZCMAIRSLSCGG-UHFFFAOYSA-N	532.409	3.995	0	40	KHAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1cccc(I)c1	3318897	LOBOSKBLLYEBEP-UHFFFAOYSA-N	542.395	3.651	0	40	KHAB	
COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)cc1NS(=O)(=O)c1ccc(F)cc1	3409285	QZYQEYBAPBFDRE-UHFFFAOYSA-N	535.619	3.559	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4)c(C(C)=O)s3)cc2)CC1	8872455	HRRZJFMLDLSYGT-UHFFFAOYSA-N	542.639	3.728	0	40	KHAB	
CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)Cc3ccc(OC)c(OC)c3)scc12	9381704	RYJQIMUCHDPFEN-UHFFFAOYSA-N	523.567	3.831	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	12563286	KRLBPICVZZPEIB-UHFFFAOYSA-N	519.667	3.563	0	40	KHAB	
CC[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2cccs2)cc1	13496931	AZUVIKKCTHBUES-SFHVURJKSA-N	521.686	3.655	0	40	KHAB	
COc1cc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1OC	20109230	PQTGJZWPDGTEPH-UHFFFAOYSA-N	500.983	3.565	0	40	KHAB	
C[C@@H]1Cc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2N1S(=O)(=O)c1ccccc1	25767347	DEWWOPSKGODDAU-HXUWFJFHSA-N	519.623	3.513	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccccc1OC(C)C	27548304	ORXRACXOJPKMOT-DLBLZJNESA-N	522.623	3.603	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2C)c2ccccc2)cc1OC	44848229	RXPIQKXMXNJVFH-UHFFFAOYSA-N	520.611	3.710	0	40	KHAB	
CCCCN(CCCC)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1	67337971	WQOOQUYSTOEPJO-UHFFFAOYSA-N	510.104	3.935	0	40	KHAB	
CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)Oc2ccccc21	100091914	HJVJTYHHMJMPSK-DEOSSOPVSA-N	529.640	3.660	0	40	KHAB	
COc1cc(C(=O)N[C@H](CCSC)C(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc(OC)c1OC	102977567	MADZHDKBKPHEDX-BLLLJJGKSA-N	560.456	3.836	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1	103000631	GHJQTQGMJBEYIP-UHFFFAOYSA-N	550.058	3.722	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1	105499347	DEASFNRWZWJCNX-JAORQVBISA-N	622.506	3.839	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1	215974333	ATKZOOBYBDGPOA-UHFFFAOYSA-N	591.708	3.542	0	40	KHAB	
COC(=O)c1cn(C(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)c2ccccc12	222623876	RXLJNJCAWVOGJG-XMMPIXPASA-N	506.536	3.733	0	40	KHAB	
Cc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	222779215	DXWIYJVWTOQNKN-NRFANRHFSA-N	545.702	3.644	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	223066955	ZEQATTQTRYSFNO-XMMPIXPASA-N	511.619	3.883	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223202167	ARJJPHYMFLVATO-DEOSSOPVSA-N	557.644	3.592	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223219402	SSJGWYOKIIOMAZ-XMMPIXPASA-N	617.696	3.609	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223278251	RJJKRBXOXSWSKV-FQEVSTJZSA-N	521.655	3.714	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223295362	QBXMNXCFDVVJCE-XMMPIXPASA-N	515.676	3.686	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223304220	QLFOIFKJXSVLPI-NVQXNPDNSA-N	547.677	3.776	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	223442760	UFWGECHWWUMKTB-NRFANRHFSA-N	525.671	3.948	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223691988	DYGSEPLPMYYMFC-OAQYLSRUSA-N	538.110	3.879	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223698984	BLGUZOOTEIVMAI-QFQXNSOFSA-N	565.667	3.915	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	224118255	QFVGSSHVBSTANZ-AREMUKBSSA-N	541.645	3.973	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c1ccccc1	224649935	BDLINJLFAAHVJT-NRFANRHFSA-N	541.645	3.972	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225190107	QKKFVEHOYZPGHP-ZWKOTPCHSA-N	522.067	3.641	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225206024	KZWYEEUWXDWTNQ-OAQYLSRUSA-N	524.083	3.757	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225252841	KOQHOEUCXITFHL-LJQANCHMSA-N	596.544	3.710	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	225473748	OHTCYDQPWIMZIT-LJQANCHMSA-N	574.497	3.816	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	225483243	PMHQWFRXLRSFRW-ZDUSSCGKSA-N	551.290	3.685	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225504410	LGZIPRXGBMVCSL-JTHBVZDNSA-N	517.692	3.800	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225532476	LOTRTVBFCUHXMS-RUZDIDTESA-N	558.100	3.809	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225685653	DEVGBSNFLCODMR-MRXNPFEDSA-N	516.010	3.574	0	40	KHAB	
C[C@@H]1Cc2cc(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2N1S(=O)(=O)c1ccccc1	226090670	WAZMKJRVVUNZLE-OAQYLSRUSA-N	553.706	3.584	0	40	KHAB	
CC(C)(C)CN1CC(=O)N2CC[C@@H](CC(=O)NCCN3CCCC3)[C@@H](/C=C\COc3ccccc3C1)C2	253396121	DDICJMYHGDZOAB-RWKVZWLJSA-N	510.723	3.550	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260865673	CNGVFMOLQKGVSY-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
C[C@H](NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	260945477	VJCCSMPCQLCPBC-OALUTQOASA-N	516.641	3.914	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)cc1	260946106	QYJMUUTVWNQFBS-LJQANCHMSA-N	538.508	3.568	0	40	KHAB	
COCCNC(=O)C(=O)Nn1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cc2cc(Br)ccc21	408578222	KICLFZRHUKQJSR-UHFFFAOYSA-N	528.190	3.796	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2cccc(NC(C)=O)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	408614809	IITAVZBLZPJDKT-UHFFFAOYSA-N	543.598	3.513	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)cc2)cc1OC	408624806	UTVFVNXOZGNMMZ-OAQYLSRUSA-N	553.637	3.690	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)CC1=O	408642977	QGQVJQUZGNWMLP-UFMSNDFJSA-N	532.980	3.865	0	40	KHAB	
O=C(CN1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)Nc1ccc(C(=O)O)cc1	408656412	MGKREIJEZHYAQQ-AZZUFQGZSA-N	521.356	3.917	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1	408693428	TXXCQAKPJWQUFE-UHFFFAOYSA-N	523.677	3.543	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)cc1OC	408969556	QAYSDJJNDVMYLI-UHFFFAOYSA-N	501.374	3.645	0	40	KHAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1Br	409036186	AJOBEXVBTWWPMA-PZHBDVNGSA-N	527.440	3.960	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1	409144580	KTHRQESVRWBIFP-ZXYOZABUSA-N	535.625	3.672	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)ccc1OCC(=O)N1CCCC1	409159270	VPZSZAIPYUWSDR-CBPRFPNYSA-N	632.783	3.512	0	40	KHAB	
CCCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)O)c(I)c2)C1=O	409233000	JKSXCBBFNKLPCG-IZZDOVSWSA-N	573.146	3.806	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC	409323080	MZJQBEVPDCDMRW-UHFFFAOYSA-N	573.693	3.631	0	40	KHAB	
CCCc1cnc(Nc2cc(C)nc(C3CCN(C(=O)[C@@H]4CCCCN4C(=O)COC)CC3)n2)s1	585263401	GWDAECPGZCUBHN-FQEVSTJZSA-N	500.669	3.671	0	40	KHAB	
CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cn3c(C)nc4ccccc43)CCO2)C1=O	643556681	NCZOYBVPNCQRMQ-LJAQVGFWSA-N	504.631	3.596	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)cc1	1096272	CLGBUCQOZSPKHL-UHFFFAOYSA-N	531.656	3.826	0	40	KHAB	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC45CC6CC(CC(C6)C4)C5)CC3)cc21	9465029	WYDGETRYQJEJJG-UHFFFAOYSA-N	512.651	3.824	0	40	KHAB	
Cc1cccc(N(Cc2ccc(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)cc2)S(C)(=O)=O)c1	10337443	OPUNETVTIHSCNZ-UHFFFAOYSA-N	501.630	3.609	0	40	KHAB	
CCOCCn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cccc(F)c21	11665713	GZCSXBXYDRCVJK-MXLHECIESA-N	518.057	3.874	0	40	KHAB	
Cc1ccsc1[C@H](C(=O)NC[C@H]1CCCO1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21	12480715	VKJOGZRUGGKDBZ-ATIYNZHBSA-N	517.655	3.909	0	40	KHAB	
CCOc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	17376518	JESUEJPZAAUGHQ-LXFBAYGMSA-N	581.691	3.964	0	40	KHAB	
CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)[C@H](C)Oc2cccc(Cl)c2)c(=O)[nH]c1=O	23078816	KIZQVCLSOQEQST-INIZCTEOSA-N	500.983	3.582	0	40	KHAB	
COc1cc2c(=O)n(Cc3ccc(C(=O)NC(C)C)cc3)c(=O)n(Cc3ccccc3F)c2cc1OC	35427952	WEFJEDFPSUHEPA-UHFFFAOYSA-N	505.546	3.554	0	40	KHAB	
CCc1ccccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	59671357	QWINSKADRIZEJC-MJGOQNOKSA-N	526.453	3.864	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)S(C)(=O)=O)cc1OC	59885274	FRDUBBICQCVMGP-UHFFFAOYSA-N	547.655	3.526	0	40	KHAB	
COc1cc(OC)c(S(=O)(=O)Nc2ccc(C(C)=O)cc2)cc1S(=O)(=O)Nc1ccc(C(C)=O)cc1	97945613	ZAKYDHRNSARRKF-UHFFFAOYSA-N	532.596	3.711	0	40	KHAB	
CC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(S(N)(=O)=O)cc4)nnc3c2c1-c1ccc(Cl)cc1	98007412	GFFHIIFVTHFAJA-UHFFFAOYSA-N	525.999	3.869	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)o1	100275995	VNLFSIQBOFXODX-VWLOTQADSA-N	548.575	3.841	0	40	KHAB	
CCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1cccc(OC)c1	100337751	KKCDZWMAFUXQME-RNWIMVQKSA-N	543.624	3.908	0	40	KHAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)NCCc1ccc(Cl)cc1	103080018	MQPPITLRAIAWRI-UHFFFAOYSA-N	560.047	3.506	0	40	KHAB	
Cc1cccc(-n2c(SCC(=O)N3CCN(c4ccccc4)CC3)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1	103104625	BMQJGSBNMBOVCW-UHFFFAOYSA-N	576.748	3.934	0	40	KHAB	
Cc1ccc(N2C(=O)[C@@H]3[C@@H]([C@H](O)c4ccc(Cl)cc4)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@H]3C2=O)cc1	103504851	GOIXEKAKNYGVGJ-DGIOIMRJSA-N	501.970	3.615	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccccc1OC(C)C	111495174	GHLWFDBNHZHTSZ-LWUPDDLQSA-N	522.623	3.603	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	209053091	YDYIRWVQSCKRNU-OLROSQPISA-N	519.406	3.819	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	215943396	BDGFMWPDFSCULS-UHFFFAOYSA-N	542.079	3.560	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222514500	AKWZVTPSTUSNEL-LJQANCHMSA-N	620.124	3.733	0	40	KHAB	
Cc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	222733483	BFVPRSYJRDJDSG-FQEVSTJZSA-N	531.675	3.602	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1nnc(SCC(=O)OC)s1)S(=O)(=O)c1ccc(Cl)cc1	222919759	HFGSMTPRLSMNRT-UHFFFAOYSA-N	557.075	3.689	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	222930348	ORSALEAQOVVDBB-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	223124122	IZJZUCPQRYDRBE-IBGZPJMESA-N	500.448	3.621	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223137654	AOUBFIHHBUPSNB-QFIPXVFZSA-N	517.692	3.883	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223170127	UOVLQNUFOLQRAM-KRWDZBQOSA-N	520.866	3.966	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	223256714	HVRQCCVYGDYUFU-SFHVURJKSA-N	512.047	3.887	0	40	KHAB	
O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCCOCc1ccccc1	223483961	JYJTYLUNIOWMOK-UHFFFAOYSA-N	503.418	3.977	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223579220	DBQFNPVOXNIACK-DEOSSOPVSA-N	503.665	3.575	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223654414	UQMUXIJFPVAJIA-JOCHJYFZSA-N	542.073	3.976	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	223769156	AMTUNCHZRMFEKE-NRFANRHFSA-N	515.676	3.636	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223790184	CDYOLFLPISFTOB-OAQYLSRUSA-N	571.671	3.900	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224093509	AMEPKTIZKOIUFQ-MHZLTWQESA-N	579.719	3.699	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224184752	DOUVCUDTKFIILX-NXCFDTQHSA-N	515.654	3.883	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224464779	LMLNZUMDKGGJSP-HXUWFJFHSA-N	558.484	3.822	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224503968	YTBWAXLIEBFTTA-HXUWFJFHSA-N	558.484	3.822	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	224533234	OAZVNNBXMCMIIY-HHHXNRCGSA-N	553.681	3.843	0	40	KHAB	
CCCc1ccc(OCCNC(=O)CCCN(c2ccc(I)cc2)S(C)(=O)=O)cc1	224724381	GRMATMFZQNECMC-UHFFFAOYSA-N	544.455	3.985	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225148295	XMGXCKFHHHODOZ-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225623625	MNNZCMPCHGIEJR-HTAPYJJXSA-N	512.047	3.967	0	40	KHAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	226019709	QAACJYRGLGDWOY-UHFFFAOYSA-N	570.520	3.587	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)CC2)cc1	226072365	JOKXPPAVTRTJQV-MHZLTWQESA-N	533.650	3.506	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	260911009	DLIZHWZVZLLBEB-GOSISDBHSA-N	512.047	3.743	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260999917	RMNFABGDGXJZIJ-GMAHTHKFSA-N	517.692	3.534	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)cc2)cc1	408695695	TWPAJNCBDVVVTC-GOSISDBHSA-N	519.670	3.897	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n32)c1	408846154	XRBGPNGOFWLJPN-GJFKPFFXSA-N	525.586	3.581	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OC)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408909721	HXHJZOBVJIYNHL-XOYGFPHKSA-N	543.041	3.868	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409094576	DZMXLUJLHILEIC-QTTRZTASSA-N	544.677	3.911	0	40	KHAB	
COc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1	409109013	ZNTOOSVHHYPWPQ-UHFFFAOYSA-N	647.131	3.751	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccn1)c1ccc(Cl)cc1	409375330	JFBHRWKWOUXUPG-PMACEKPBSA-N	517.321	3.540	0	40	KHAB	
O=C1C[C@@H](C(=O)NCc2cccc(Cl)c2)NC(=O)c2ccccc2OCCCCCCNC(=O)[C@H](Cc2ccc(O)cc2)N1	1615161115	SYHDDTVIEAOJIR-NSOVKSMOSA-N	621.134	3.647	0	40	KHAB	
COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c1OC	2683082	DNYHHRZUERHWEZ-CVGPFBNFSA-N	524.664	3.926	0	40	KHAB	
COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3cccs3)C(=O)N12	2967728	OWNQVGRXESQCOE-HXUWFJFHSA-N	533.635	3.794	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCc4ccccc4)C(=O)N23)c1	2968179	XBDMEEBKRQQBOW-QHCPKHFHSA-N	557.632	3.741	0	40	KHAB	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Oc1ccc(Br)cc1Cl	3363587	BFVRCTHPIWLOIY-SFHVURJKSA-N	504.786	3.782	0	40	KHAB	
O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1ccc(Br)cc1	9578320	OBGJSIKVSUNICX-UHFFFAOYSA-N	511.405	3.590	0	40	KHAB	
COc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1	12490029	PACRFXRIAKRPLE-CPJSRVTESA-N	507.612	3.556	0	40	KHAB	
Cc1cccc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)nc3ccccc3c2=O)c1C	12600780	TUYPDNKJVRTLQT-UHFFFAOYSA-N	522.652	3.984	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(=O)OC)c1	13032506	LNHVOSKLAVJJBK-XMMPIXPASA-N	503.559	3.890	0	40	KHAB	
CC(=O)c1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(Br)cc4Br)C3=O)CC2)cc1	18037038	WUAMJNQCEHZQMR-FQEVSTJZSA-N	535.236	3.868	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c1CCN(Cc1ccccc1)C2	21716185	ZOZMFTJSDIAZIG-UHFFFAOYSA-N	527.668	3.986	0	40	KHAB	
O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1ccc(Br)cc1	25228489	YHDWYOVLXZYLFT-UHFFFAOYSA-N	517.449	3.612	0	40	KHAB	
CC[C@H](C(=O)c1ccc(Br)cc1)[C@H]1[C@H](C(=O)NNC(=O)c2ccccc2)C(=O)OC1(C)C	33821695	YHTDVJFMMZIRJP-OTWHNJEPSA-N	501.377	3.687	0	40	KHAB	
COc1ccccc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccc(Cl)cc4)sc3n2)CC1	35447083	OQKSGTGQYGHBKH-UHFFFAOYSA-N	511.007	3.830	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1	38752569	DIARPLNUITUGGN-UHFFFAOYSA-N	517.629	3.743	0	40	KHAB	
C[C@@H](NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1	59954405	CBCVUPHQCBRCFP-QGZVFWFLSA-N	551.484	3.925	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1C(=O)N1CCC(C)CC1	60028635	YZMHFHYLNIMLKM-UHFFFAOYSA-N	544.655	3.564	0	40	KHAB	
COc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCN(c4ccccn4)CC3)C[C@H]2C(C)C)cc1	67890454	ZFYUWMAEJBFZQW-DPZBCOQUSA-N	540.730	3.962	0	40	KHAB	biogenic,in-vitro
O=C(c1ccc2c(c1)OCCOCCOc1ccc(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc1OCCOCCO2)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	85893430	RUDHEKPVEXODBM-JDYLGNGMSA-N	792.886	3.791	0	40	KHAB	
COc1cc([C@H](CC(=O)N2CCOCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc2c1OCO2	97971974	BBOAGZRUBUEUAU-IBGZPJMESA-N	545.544	3.989	0	40	KHAB	biogenic
COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1OC	100309094	HIIJQWUEBIANBX-XMMPIXPASA-N	569.659	3.813	0	40	KHAB	
Cc1c2c(=O)n(-c3nc4ccccc4s3)n(CC(=O)Nc3ccc(Cl)cc3)c2cc(=O)n1CCCN1CCOCC1	101377818	LIVUYRKELWMQPS-UHFFFAOYSA-N	593.109	3.886	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)ccc1N1CCOCC1	103011877	CHLMMKCXLKLTQW-NRFANRHFSA-N	564.664	3.633	0	40	KHAB	
CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)c1	103788896	BMDOILRZZDCSKC-QUYTYNJFSA-N	594.995	3.936	0	40	KHAB	
CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cccc(I)c4)cc3)nn12	105304014	KLZIUPHXDIIDDR-UHFFFAOYSA-N	548.435	3.824	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)sc2c1CCCC2	108849284	OYBHVVMQONKMDM-MPEQGZPJSA-N	547.674	3.811	0	40	KHAB	
CCOc1cc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccc(C(C)(C)C)cc5)c4n3)CC2)c(OCC)cc1-n1cnnn1	150440376	WVBFRTIOJWFMLC-UHFFFAOYSA-N	662.777	3.614	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	222609198	JAVMOMXVRHFLDH-FQEVSTJZSA-N	587.670	3.600	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	222626072	QDEJTAHKYPHODY-JOCHJYFZSA-N	512.047	3.886	0	40	KHAB	
COCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222940693	JFSOIDKOSKJTTI-NRFANRHFSA-N	587.670	3.584	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	223001367	QVUYBQVTJZZGHM-SFHVURJKSA-N	538.508	3.892	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223128256	CTXYYVCFFHZQRO-FQEVSTJZSA-N	505.656	3.746	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223254328	RFQSLVBGUKJWMU-NRFANRHFSA-N	514.475	3.930	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224056341	NXWVFSONWRSESZ-VJGNERBWSA-N	515.654	3.802	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	224075255	FAXXNBSSARPYRO-OAQYLSRUSA-N	541.645	3.626	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	224141181	FHQHJBHJCKUTQR-KRWDZBQOSA-N	566.518	3.750	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224679859	HVYWRQOUFSWOEB-QFIPXVFZSA-N	554.109	3.703	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224752826	FHBCTBJSHFPRJL-GOSISDBHSA-N	583.524	3.677	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225309808	DHABFWVXNQNUOV-RUZDIDTESA-N	533.666	3.857	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	225394425	KPFOIKLLDZJCKH-IBGZPJMESA-N	560.072	3.716	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	225555891	GIRFJVZXZGIGAL-MHZLTWQESA-N	521.683	3.764	0	40	KHAB	
CC(C)Cc1cc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)on1	257261288	LGOOZAPQSRODPB-CVDCTZTESA-N	547.494	3.709	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260750940	AUICQPUHZBXNEA-OAQYLSRUSA-N	529.703	3.890	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260811459	SDOXPJJOISMDQP-JOCHJYFZSA-N	529.703	3.944	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261051174	LXZQXWAXGSTNNI-CUNXSJBXSA-N	597.709	3.918	0	40	KHAB	
COC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2OC)cc1	408624400	UBGNIQODQUQBIY-UHFFFAOYSA-N	502.976	3.965	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1cc(Cl)ccc1Cl	408655821	MIVFAVLFMDHWOX-LLVKDONJSA-N	519.168	3.975	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1	408687989	VVOQQEUIDLRAOB-QXVOXHNYSA-N	518.566	3.975	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)CN(c1ccccc1Br)S(C)(=O)=O	409141768	IXIDLBYKKWNSAY-UHFFFAOYSA-N	523.190	3.767	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409170769	XSBSEOOQTATNCO-ZSWKDXAVSA-N	714.635	3.594	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1	409267196	TYRXRWZZXMQCDC-UHFFFAOYSA-N	561.682	3.568	0	40	KHAB	
CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)/C=C/c2cccc(F)c2)CCCCOC[C@@H](O)[C@H]1O	643551516	MXDAIPUCMGAYGS-IJKQPMTASA-N	588.692	3.911	0	40	KHAB	
COc1ccccc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](CC(C)C)NC(=O)C1	643556671	OGADLYGOKDUYRE-HXUWFJFHSA-N	516.038	3.924	0	40	KHAB	
CNS(=O)(=O)c1ccc(CCC(=O)N2CCOc3ccccc3CCCCC3(CCN(C(C)=O)CC3)C2)cc1	643563519	ARQXYHTXNFRMKB-UHFFFAOYSA-N	555.741	3.790	0	40	KHAB	
CC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCCC1=CCCCC1)[C@@H]1[C@@H]3C[C@H](CN21)Cn1c3cccc1=O	1547206065	UNJCWFPNPBBAQI-PXMCIRSJSA-N	500.643	3.978	0	40	KHAB	
Cn1c(Oc2ccc(Br)cc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C	1035594	FTTWLHHHJBHOHD-UHFFFAOYSA-N	520.181	3.799	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc(Br)c4)c(=O)n32)cc1	1828005	LCZBRIHLIUQMHA-WLJFKGHSSA-N	527.440	3.958	0	40	KHAB	
Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C)c(NC(=O)NS(=O)(=O)c3ccc(C)cc3)c2)cc1	3258794	HSOVQMWMZDZXPG-UHFFFAOYSA-N	516.601	3.633	0	40	KHAB	
COc1ccc(CCN(C(=O)c2cnccn2)[C@H](C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC	6074782	XFOSZELTINHXKE-SANMLTNESA-N	566.655	3.861	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	6193586	QUKKJTHXEGUVNM-DEOSSOPVSA-N	541.578	3.708	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@H](C(=O)NC1CCCCC1)c1ccc(C)o1	6600077	MPNPHLRVYGSPNT-MHZLTWQESA-N	568.675	3.704	0	40	KHAB	
CN1CCC(N(C)Cn2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)n(-c3ccccc3)c2=S)CC1	12565898	ADKCEKZMYSNDDR-UHFFFAOYSA-N	526.732	3.838	0	40	KHAB	
COc1cc(OC)cc([C@H](NC(=O)[C@@H](c2ccccc2)n2nnc3ccccc32)C(=O)NC2CCCC2)c1	13561459	RGMCGNLUIKZJHM-RRPNLBNLSA-N	513.598	3.954	0	40	KHAB	
O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1-c1nc2ccccc2s1	14361545	GNNDCPTVKGMBBQ-UHFFFAOYSA-N	521.620	3.653	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(NC(C)=O)c1	20009938	ZYEJEUTYZQBJAR-OAQYLSRUSA-N	501.992	3.835	0	40	KHAB	
CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4cc(C(F)(F)F)ccc4N4CCN(C)C[C@@H]43)C2=O)cc1	33429037	XJUIYSBCARVXIM-RDGATRHJSA-N	500.521	3.968	0	40	KHAB	
CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	33937110	ZALHTMDKRYWOHA-FYYLOGMGSA-N	520.565	3.715	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	60016424	IGGDKIBRZMOLPB-UHFFFAOYSA-N	575.709	3.923	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C)N[C@]4(C(=O)N(Cc5ccccc5Cl)c5ccccc54)[C@@H]3C2=O)cc1	100151470	RJCXHRKTFLCZRJ-ALHGIDGMSA-N	528.996	3.838	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1OC	100309029	GUMJLZCARKHFHI-HSZRJFAPSA-N	555.632	3.818	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@@H](C(=O)c3ccc(OC(C)=O)cc3)[C@@H]2C1=O	101309986	IWTMICZIXKDPOQ-FICKONGGSA-N	536.540	3.797	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	101516280	AJUNSNUJRVUYDF-MRCZTLKWSA-N	531.403	3.709	0	40	KHAB	
CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)nnc12	101533122	HYKVMTGCWYCMDC-UHFFFAOYSA-N	550.107	3.615	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	103904204	UMWQXOYNQCPRCF-JYXZFHPPSA-N	541.629	3.620	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	222375322	XAVBMBBBYDGBJG-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222469166	VHYCQDFHYJNNEZ-DEOSSOPVSA-N	544.073	3.501	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222518767	NUAITPOIEFZPRX-FDDCHVKYSA-N	568.534	3.946	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	222791257	GIYIXMSXRRRGSK-LJQANCHMSA-N	508.084	3.904	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	222791269	RTUFPYZJJYHXSO-HXUWFJFHSA-N	527.618	3.501	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1	222833322	QFTRHINXTLKHOE-LJQANCHMSA-N	560.072	3.716	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	222986176	AIIQBFFYFIFZOQ-GOSISDBHSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223195185	RVSVONURHXPRBI-MHZLTWQESA-N	537.682	3.546	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223529617	JEKIPAKVFZYGFW-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223530522	FIKMMBQOIFOIHS-LJQANCHMSA-N	538.508	3.591	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1	224461288	FSLAYLDZJVZKMB-GDLZYMKVSA-N	616.161	3.944	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224789223	SIXXOXABJXREQK-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224843003	BJEBANAYXRJWCW-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	225010227	NKRGWRYNFFCOES-CQSZACIVSA-N	505.946	3.989	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225025578	DZXATTGCVLZARL-JOCHJYFZSA-N	583.707	3.851	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225223455	JGTFYRBGWIKWPS-QZTJIDSGSA-N	512.047	3.886	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225265287	NUAQGCFEJLXFGF-HXUWFJFHSA-N	542.471	3.688	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1	225425796	SXICUYJIASXOOK-GOSISDBHSA-N	548.036	3.846	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225623201	KOEYYHCBDAZHLM-FDDCHVKYSA-N	524.083	3.837	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	261003329	FRDNXCGWQDASOQ-OALUTQOASA-N	538.508	3.856	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)N1CCN(c2cccc(Cl)c2)CC1	408554449	CTXXXRHWKDPIIS-UHFFFAOYSA-N	512.031	3.819	0	40	KHAB	
O=C(O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)C1=O	408596149	RJDYKGJUCGAXRX-OVCLIPMQSA-N	510.138	3.768	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c1	408712578	VPTNSCCYYIGVDV-IBGZPJMESA-N	561.682	3.915	0	40	KHAB	
CCOC(=O)COc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(Br)cc1OC	408947641	QOEKCXWSURUALE-LNXFQTKESA-N	675.554	3.529	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408984972	JSJOZPOEANYSGS-ARLGEPFESA-N	629.529	3.901	0	40	KHAB	
CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(I)cc2)c(Cl)c1	409260582	SKBAOXVFMRPGEI-UHFFFAOYSA-N	522.792	3.896	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4cccc(F)c4)c(Cl)c3)C2=O)o1	409403198	ZFBZMVBIEFGLKD-GRSHGNNSSA-N	527.892	3.969	0	40	KHAB	
CC(=O)NC1CCN(C(=O)C[C@]2(COc3cc(C)c(Cl)c(C)c3)CN(Cc3cccnc3)CCO2)CC1	585283235	DQEXECAHQKEUBE-MUUNZHRXSA-N	529.081	3.519	0	40	KHAB	
COc1cccc(C(=O)N2CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(C)=O)C[C@H](C(C)C)[C@H]2c2cccc(F)c2)c1	643587054	QVPCPPIZYORATE-JQWMYKLHSA-N	588.717	3.686	0	40	KHAB	
Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(CC(=O)NCc1ccccc1)Cc1ccc(F)cc1	907422	CQKJHQKGHIUZED-UHFFFAOYSA-N	523.634	3.886	0	40	KHAB	
CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3cc4c(cc3c2=O)OCO4)cc1	2693417	KTHPQIIWYIDHDO-UHFFFAOYSA-N	514.490	3.727	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC(=O)Nc3ccccc3)c(=O)n2[C@H]1c1ccccc1	2774310	WWYPTWQESJLWKF-QPWQWLJXSA-N	553.640	3.816	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2c1CCN(C(C)=O)C2	3007271	NOJOVCRSBQLMNV-MRXNPFEDSA-N	533.672	3.645	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1	7061025	JNJMLAIKLMWBIO-RUZDIDTESA-N	518.549	3.914	0	40	KHAB	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(Br)cc(Br)c2I)cc1	8443308	NAVMTAOIMGIXOW-UHFFFAOYSA-N	602.042	3.893	0	40	KHAB	
CCCOc1ccccc1[C@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n21	8452494	MQNZMTISKMRFHX-ZMIGGIFCSA-N	506.624	3.904	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1	12701975	URGVFQKCGUUELR-RSXGOPAZSA-N	520.609	3.595	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2cccs2)cc1	12716401	TXOGYXDLCMARAQ-QHCPKHFHSA-N	522.631	3.996	0	40	KHAB	
O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1	15229987	LTFAYCZQZHVMFN-UHFFFAOYSA-N	512.075	3.918	0	40	KHAB	
C[C@]1(CN2CCCCC2)COc2c(I)cc(I)cc2C1=O	16578172	LUVOHNIKHKFDCP-INIZCTEOSA-N	511.141	3.963	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(NC(C)=O)cc2)cc1Cl	20006403	GIYKDHRXKDKHHB-QFIPXVFZSA-N	501.992	3.835	0	40	KHAB	
Cc1ccc(CNC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(Br)cc3)c2=O)cc1	49421573	RSOVICMYCVZJSG-UHFFFAOYSA-N	503.418	3.685	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1ccc(F)cc1	59600072	YLPWERABODIPAR-YHHBSCGTSA-N	500.551	3.780	0	40	KHAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(Br)c(Br)s2)c(=O)[nH]c1=O	73351349	QTUNUOWFERWLKC-UHFFFAOYSA-N	522.263	3.808	0	40	KHAB	
COc1cc2oc(=O)c(CC(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)NCCCC(=O)O)c(C)c2cc1Cl	97956975	SKPTXJVBNYZGEL-FQEVSTJZSA-N	549.407	3.668	0	40	KHAB	
CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)cc2)CC1	100371995	LHHZWULFAWCAKM-UHFFFAOYSA-N	547.500	3.811	0	40	KHAB	
CN1C(=O)N(C)C(=O)C(Cc2cn(Cc3ccccc3)c3ccccc23)(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O	100745513	RUSKPGPMAGLNKE-DQEYMECFSA-N	577.685	3.550	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1	101592617	COQOVWCOLFFINH-UBRKHCEVSA-N	554.990	3.914	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	108122907	PTVNXRFJRUTFRA-CMISJSSVSA-N	526.614	3.996	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(C)cc1	147805550	OWDHZFLISPROGE-UHFFFAOYSA-N	551.665	3.580	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	208366630	XVUUHOPLVCYGKG-QTTRZTASSA-N	588.638	3.862	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222585858	QWOKZYJSNMQLOH-SIKLNZKXSA-N	552.535	3.980	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1	222590842	OHFGHGRFLGGUCA-GOSISDBHSA-N	518.010	3.838	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21	222783429	QDBZTHXNTOJKPP-MUUNZHRXSA-N	563.676	3.659	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223689250	PIHWKUVGJUHPBP-DEOSSOPVSA-N	501.693	3.834	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223812002	MLEWCCXYGXYVLD-OAQYLSRUSA-N	512.047	3.969	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224239277	BPWSEDKAMHYLPN-HXUWFJFHSA-N	566.120	3.847	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	224776215	ZEWJXRQQSMXYQW-NDEPHWFRSA-N	551.709	3.934	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224863852	FQPHADGBMCIKFC-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	224868559	SQNBKPOMGYBXHE-IBGZPJMESA-N	505.656	3.833	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224957249	MLWBQBDLEITOSX-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225133445	UIDWVAINXUVYGD-IBGZPJMESA-N	506.068	3.972	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225181358	YLNINCYMIQGNEJ-KRWDZBQOSA-N	528.046	3.587	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225222932	FJCZVSJAKQRDIV-DLBZAZTESA-N	531.572	3.943	0	40	KHAB	
O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NC[C@@H]1COc2ccccc2O1	225239747	ISIJAULCJPHEJG-LJQANCHMSA-N	517.401	3.601	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225309483	JOONIAQXMJVCSW-RUZDIDTESA-N	575.728	3.735	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225452209	UYGHTHCWUGRINM-FGZHOGPDSA-N	517.692	3.616	0	40	KHAB	
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1NS(C)(=O)=O	225471969	HLQXCEOQIVPBSM-BJKOFHAPSA-N	520.640	3.825	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225513029	KXOFSSHKPWQMLP-XUZZJYLKSA-N	545.702	3.644	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225520408	CYSFOXIDFYPBMG-WMZHIEFXSA-N	508.084	3.991	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)CN(C)S(=O)(=O)c4ccc(Cl)cc4)cc32)cc1	226020353	KSVXICGWOHBANW-UHFFFAOYSA-N	514.003	3.811	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)Cc2ccccc2)cc1OC	226062858	SATPYBKPDDLETG-UHFFFAOYSA-N	548.621	3.592	0	40	KHAB	
CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	253534324	LKYNAQSYQLFTCM-OZZBXEQFSA-N	562.744	3.515	0	40	KHAB	biogenic,in-vitro
Cc1noc(C)c1CCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1	257259868	LAJJEUMLPBGNJB-SANMLTNESA-N	504.027	3.814	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3Cl)Oc3ccccc32)cc1	260850832	RQPFRUWASHLVEW-HSZRJFAPSA-N	502.976	3.500	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	260880038	BVNUEMWMOPDUSV-REWPJTCUSA-N	505.656	3.931	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260902284	ORELFBRHKFSYOO-LJQANCHMSA-N	524.083	3.613	0	40	KHAB	
COC(=O)c1cc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)ccc1Cl	408541916	FRPNYZVOFYHSAS-UHFFFAOYSA-N	536.441	3.924	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	408617396	GKUYABVQNUETHJ-UHFFFAOYSA-N	521.945	3.530	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3cc(Br)c(N(C)C)o3)c2=O)=N1	408858718	LGYMUAKTACKFDL-PZDOZLBDSA-N	588.480	3.729	0	40	KHAB	
Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)c1	409161873	ZTKDMQVASKFELE-NRFANRHFSA-N	515.566	3.719	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cl)c(C(F)(F)F)c1	409247065	BACRIGKOTDUUDT-UHFFFAOYSA-N	539.985	3.548	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	409328315	RXTSXFDJCHHBHX-UHFFFAOYSA-N	554.021	3.553	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCC(=O)Nc3ccc(Cl)cc3)C2=O)o1	409400547	SZAQWSRRDUSHMW-UNOMPAQXSA-N	539.928	3.839	0	40	KHAB	
CNC(=O)C12CCCCN(C(=O)Cc3ccc(Cl)cc3)CCOc3ccccc3C(=O)N(CC1)CC2	643574073	AKARXJIFGLBJMT-UHFFFAOYSA-N	512.050	3.942	0	40	KHAB	
CC1(C)COCCC[C@H]2CN(Cc3ccc4c(c3)OCCO4)CC[C@H]2CC(=O)N(CC2CC2)C[C@@H]1O	1534604445	KHLQKUAWSRBXRF-DPZBCOQUSA-N	500.680	3.722	0	40	KHAB	
Cc1ccccc1CN1CCC2(CCOc3cc(-c4ccccc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1	1548889668	JWSAMELGYMNKCF-IZLXSDGUSA-N	575.731	3.719	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)CC1	832132	PITLRFJHSMUBIM-UHFFFAOYSA-N	530.046	3.901	0	40	KHAB	
COc1ccc(Cc2nn3c(=O)/c(=C/c4cn(-c5ccccc5)nc4-c4ccc(OC)c(C)c4)sc3nc2=O)cc1	1896859	CYRBWDCSQYUXSL-PKAZHMFMSA-N	563.639	3.828	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1Cl	3217991	BJNOVUFPZZDADJ-UHFFFAOYSA-N	544.029	3.836	0	40	KHAB	
O=C(Nc1nc2c(ncn2[C@H]2C[C@@H](OC(=O)c3ccccc3)[C@H](COC(=O)c3ccccc3)O2)c(=O)[nH]1)c1ccccc1	4887503	HXLPIODNCVXLAK-TZRRMPRUSA-N	579.569	3.742	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccncc1	6074769	RFQXCJGUWVGTOU-XMMPIXPASA-N	517.565	3.572	0	40	KHAB	
O=S(=O)(c1cccc2ccccc12)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1	6161900	GYOFVUXCZLSZMR-LJQANCHMSA-N	518.574	3.836	0	40	KHAB	
COC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C(Cl)(Cl)Cl)cc1	8440254	VDYVMNGYXMIRSP-IBGZPJMESA-N	550.848	3.912	0	40	KHAB	
COc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2C)=C(C)N=3)ccc1O	17135923	ZQVSFJZUFGNULH-MGSPXPDISA-N	517.632	3.958	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(CN2CCOCC2)o1	17413898	YXABAMBZBVYCIF-PWUYWRBVSA-N	579.625	3.659	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1	19856282	JNNBNRSYCBNYPL-UHFFFAOYSA-N	516.019	3.859	0	40	KHAB	
Cc1cccc(Cn2c3cc(=O)n(CCCN4CCOCC4)c(C)c3c(=O)n2-c2nc3ccccc3s2)c1	19944060	GDODCCPBPFSXIK-UHFFFAOYSA-N	529.666	3.951	0	40	KHAB	
COc1cc([C@H](c2sc3nc(C)nn3c2O)N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC	22784336	CGNSCSYRFGKBJW-JOCHJYFZSA-N	509.632	3.738	0	40	KHAB	
COc1cccc(CN(C)C(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)c1OC	32735833	XKKQHZYTRDZPMR-QFIPXVFZSA-N	524.643	3.789	0	40	KHAB	
O=C1N[C@@H]2CS[C@H](CCCCC(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)[C@@H]2N1	35361662	BCVWLAYSDSIVNI-VDKIKQQVSA-N	514.642	3.924	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)Oc3ccccc32)cc1	60028182	LDGMOMSOIWKIMJ-VWLOTQADSA-N	564.645	3.786	0	40	KHAB	
CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	85867604	GTZJXEKBDFHJCO-KCYSLWQTSA-N	654.621	3.521	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](c2ccc(O)cc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1	100323953	FWIBQTYBLGFZFL-DEOSSOPVSA-N	545.621	3.551	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)cc2)cc1	100335431	AJSVJRGISSYLIU-IRPSRAIASA-N	543.624	3.908	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2Cl)C(=O)CNC(=O)c2ccco2)cc1OC	100413051	KQJWJYCUMWZNLW-JIPXPUAJSA-N	570.042	3.745	0	40	KHAB	
CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1cc([C@@](O)(C(=O)OCC)C(F)(F)F)ccc1OC)C(F)(F)F	102887649	ALROULMQKPXAPP-YADHBBJMSA-N	566.451	3.672	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl	103102374	PRBZTFIIFFANRV-UHFFFAOYSA-N	613.257	3.723	0	40	KHAB	
COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCC(=O)N(C3CCCCC3)[C@H]3CCS(=O)(=O)C3)nc2c1	103116627	DTCXTASYAUROJD-DEOSSOPVSA-N	597.759	3.866	0	40	KHAB	
O=C(O)c1ccc(NS(=O)(=O)c2cccc3c(S(=O)(=O)Nc4ccc(C(=O)O)cc4)cccc23)cc1	103622494	IAQDKWHOBLPWGZ-UHFFFAOYSA-N	526.548	3.838	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCc3cccnc3)c(=O)cc1[C@@H](NC(C)=O)CC2	108449572	NJYYWWVUFVZXIK-DEOSSOPVSA-N	560.651	3.767	0	40	KHAB	biogenic
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	222661336	ZLXHNJGBYQPNST-RUZDIDTESA-N	588.524	3.610	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223426342	BRQXIQAAMMDKBV-NRFANRHFSA-N	603.498	3.918	0	40	KHAB	
Cc1ccc2c(c1)O[C@@H](C(=O)NCc1ccc(CN3CCCC3)cc1)CN2S(=O)(=O)c1ccccc1	224505687	FNZZLTKBQNDHHH-HHHXNRCGSA-N	505.640	3.864	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224569669	LBCYOEJCVFGUDF-QHCPKHFHSA-N	517.692	3.658	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224606217	OCOTZWNKYDETRX-HHHXNRCGSA-N	577.703	3.786	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224619128	AIAZIGASVCOACW-RUZDIDTESA-N	530.735	3.804	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@H](C)C(=O)NC2CCCCC2)cc1	224972442	DYZKZKQHBJYZMI-HXUWFJFHSA-N	505.615	3.938	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(F)c(F)c1	225383366	HUIRBLGLXSHKPC-UHFFFAOYSA-N	529.631	3.714	0	40	KHAB	
COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(CCCN3CCOCC3)c2C)ccc1NS(C)(=O)=O	225422580	KWWOXOZHHVNVNQ-WUFINQPMSA-N	598.795	3.779	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225564166	JEMJPBVXHKRYMK-INIZCTEOSA-N	591.899	3.653	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225682882	XHHVPPKIZRXXDJ-SFHVURJKSA-N	512.047	3.743	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)CC2)cc1	257309289	UAIJXTIPSVJCLK-UHFFFAOYSA-N	537.078	3.756	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260751054	BCFAKPMJDQGRSL-LJQANCHMSA-N	536.094	3.633	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC)c2ccc(C)cc2)cc1	260853961	CPVHPWRKIBBXCO-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	260969714	MIZJCMGDFMSKEA-RBUKOAKNSA-N	524.083	3.837	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1	408640146	HXWFNSBRJBPCTO-GBWAXLIHSA-N	502.954	3.856	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)cc2)c1	408681273	RGALEQFJMIZSMV-SFHVURJKSA-N	519.670	3.897	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1	408690842	WWSAXATXDLSZKZ-KVVMQPAJSA-N	546.620	3.768	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)cc3O)c(=O)n2[C@H]1c1ccccc1OC(C)C	408821414	HCLSNNHOYSFWOP-KIHONOKQSA-N	573.465	3.759	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2c(OC)ccc3ccccc23)n2c(s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1	408861717	BWSUJTDFDWNUBD-FJSZTYFPSA-N	596.709	3.931	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)c1OCC(=O)OC	409038920	WCPHUXOXSUPRCT-OBVMJLIASA-N	615.502	3.511	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)N(C)c5ccc(Br)cc54)c(=O)n32)cc1	409119106	QOVFPTCSAPSSAV-ZHHPLPSFSA-N	596.503	3.695	0	40	KHAB	
C[C@@H](NC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)c1ccccc1	409123375	GAADNYJKYYNASP-AYWVHJORSA-N	632.764	3.880	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCc1ccccc1F	409126176	BAGDOSIBURGLSL-UDWIEESQSA-N	520.966	3.962	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC(F)F)cc4)c(=O)n32)cc1	409176208	YSRADIUMDZJEKR-WVWKGNOCSA-N	514.550	3.797	0	40	KHAB	
Cc1ccc(Cl)cc1S(=O)(=O)N(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@@H]1NCc1ccccc1	575425015	DJLKRSIIUQTUIL-BJKOFHAPSA-N	519.088	3.795	0	40	KHAB	
O=C(c1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2)N1CCC[C@@H](CO)C1	643579760	DKXNCFOBYYCUDI-RUZDIDTESA-N	508.659	3.512	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2Cc2ccccn2)cc1	4762279	LKLMRRDBTVPWSG-XMMPIXPASA-N	560.632	3.966	0	40	KHAB	
COc1ccccc1CN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC(C)(C)C)c1c[nH]c2ccccc12	6074772	HJLFDRUFAAFMMX-QFIPXVFZSA-N	534.642	3.613	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(Cc1ccccc1OC)C(=O)Cn1nnc2ccccc21	13023702	YNFTYESMJNIMHM-AREMUKBSSA-N	500.603	3.910	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H](c1ccccc1F)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13028329	OBMXUUXZMASPIB-JIPXPUAJSA-N	501.562	3.636	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	14257385	DJEICCSJYYTCQF-WPUHHHFCSA-N	510.571	3.664	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	33432164	WOJOWQGDHDMFIZ-LWUPDDLQSA-N	506.624	3.939	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	35350955	KVPVJGHDFPBLQB-QKSFETHESA-N	506.624	3.984	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	59837828	MXTAJQZKQMVFQE-UHFFFAOYSA-N	584.547	3.794	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)cc1Cl	59929479	GWPQJYNERBQCLW-QHCPKHFHSA-N	532.037	3.726	0	40	KHAB	
CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1)c1nc2cc3c(cc2s1)OCCO3	60210075	VZJFHOHKCLQAHQ-WOJBJXKFSA-N	588.752	3.854	0	40	KHAB	
CC(C)(C)OC(=O)N1CSC[C@@H]1C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)(c2ccccc2)CC1	70701521	IKYPEGVINGQGGO-BJKOFHAPSA-N	567.708	3.669	0	40	KHAB	biogenic
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	97944907	IZVDMOAHXRITKV-HZHYMEEXSA-N	559.669	3.877	0	40	KHAB	
O=C(CN1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1)Nc1ccc2c(c1)CCC2	97981523	AMVNAGMTYGWAEL-UHFFFAOYSA-N	557.308	3.645	0	40	KHAB	
COc1ccccc1CNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O	102740497	SMBCKSFDMFRVPF-QHCPKHFHSA-N	547.681	3.932	0	40	KHAB	
COC(=O)C1=c2s/c(=C/c3cccc(OC)c3)c(=O)n2C(N)=C(c2nc3ccccc3s2)[C@@H]1c1cccc(OC)c1	102808968	XJFCTNQHTVBXTC-BCGDRIGESA-N	583.691	3.771	0	40	KHAB	
COc1ccc(-c2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)n2CCc2ccccc2)cc1	103126602	USPWHLGUYOPGCP-UHFFFAOYSA-N	531.638	3.866	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc5c(cc4Cl)OCO5)c(=O)n32)cc1	111464917	VALLTWQUEQBYBZ-VANJFMAXSA-N	526.998	3.578	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222488812	VUUIOTJSDXNJIO-HFZDXXHNSA-N	547.718	3.972	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222585669	FJVIFXJQZUNJRM-SANMLTNESA-N	555.672	3.767	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1C(=O)N1CCOCC1	223250757	KQUQPQNIMNIJMN-UHFFFAOYSA-N	522.699	3.826	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223484943	MMDMZVHGICZFOX-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc2c(c1)OCCO2	223606470	JJEWPHQFKWKFRJ-UHFFFAOYSA-N	537.638	3.615	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223749585	GXJYHXQYCFRNSM-SANMLTNESA-N	588.126	3.899	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	223774689	NDHYWPIUCGVKHM-NRFANRHFSA-N	511.619	3.883	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224097443	OBVXPGKZICWRSY-NDEPHWFRSA-N	568.715	3.913	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224916189	PRCBNDHKKRLMGL-DEOSSOPVSA-N	554.068	3.649	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224967664	DRHSDPBMPOZCJA-INIZCTEOSA-N	558.484	3.822	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225493609	COHOIXKSPSEKRX-QFIPXVFZSA-N	517.692	3.882	0	40	KHAB	
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1CCCN1CCOCC1	225501834	FISUCTYZTAJELC-WUFINQPMSA-N	532.714	3.833	0	40	KHAB	
C[C@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1	226000759	TYRJLXGNBXNEIQ-FQEVSTJZSA-N	528.698	3.866	0	40	KHAB	
C[C@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@H]1N1C=CCC(C(N)=O)=C1	253380268	VUXPYRXHACFVRS-CSKDIPCXSA-N	582.609	3.998	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260767904	VPJZQNZKIZAPMC-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260811070	UOJPWESLJGIZFZ-OAQYLSRUSA-N	515.676	3.718	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCCC2)c1	260811477	SGJPPJUMALXIJZ-OAQYLSRUSA-N	532.682	3.613	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	260921234	TTYGJWOQKVGLGK-LJQANCHMSA-N	524.083	3.613	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1	408549874	AQXQPXCLYSZAEA-FYJGNVAPSA-N	513.547	3.511	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408757768	BTZOZOGYXFIARP-MZANGIHLSA-N	542.613	3.658	0	40	KHAB	
COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1O	408919967	FVDFLVBBFPMEAV-VZIOXZNFSA-N	510.637	3.623	0	40	KHAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n21	408945291	NWHNQIZINIOLHC-LPRAYXGFSA-N	560.470	3.617	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409047872	NOIRZALDFOOLGY-VXVPYHMZSA-N	588.686	3.585	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2C)n1C	409058759	KZUDFUIBBJWZTM-UHFFFAOYSA-N	535.411	3.697	0	40	KHAB	
COc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1cccc(C(=O)O)c1	409067469	QYJFTRZJFWZNJT-UHFFFAOYSA-N	691.582	3.860	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@H]1c1ccccc1OC	409107413	RRSPNLRDMNISGI-KZVLXBEFSA-N	507.681	3.834	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C4\C(=O)N(C)c5ccc(Br)cc54)c(=O)n32)c1	409110314	BMNCXIYJXVZTIQ-ZCCPQQFYSA-N	615.509	3.992	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409168548	MKJBYBBYDYKLOS-IGSWSUAKSA-N	557.619	3.722	0	40	KHAB	
O=C(COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1)Nc1ccc(F)cc1	409208395	FSHOBYSRFCYXAY-LPYMAVHISA-N	506.465	3.514	0	40	KHAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cc(Br)cc(I)c2O)C1=O	409223318	YWGKFVKQJMBHIG-PXNMLYILSA-N	570.181	3.853	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(I)cc3)C2)cc1C	409370518	SBYQWUWKLOVYCF-OAHLLOKOSA-N	514.385	3.648	0	40	KHAB	
COc1cccc(CCCNC(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)c1	643558497	NVELTMOGRTZLSG-UHFFFAOYSA-N	507.675	3.748	0	40	KHAB	
COc1ccccc1OCCN(C)C(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc2ccccc2C(=O)N1	1615086811	HYYQPCKIIPCGLT-STXQHDJLSA-N	624.779	3.518	0	40	KHAB	
O=C1N[C@H]2CCN(C(=O)CCc3nc4ccccc4[nH]3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@H]1Cc1ccccc1	2037880108	ZUISPFXRZNVTPJ-ALTZYDRJSA-N	583.733	3.703	0	40	KHAB	
COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2cc1OC	1373646	LIUNIQOAYOEPFA-UHFFFAOYSA-N	540.580	3.511	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	6487891	GYDNNMCZXFMGBV-WWFXOLRUSA-N	544.629	3.977	0	40	KHAB	
CC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)NCc3ccc4c(c3)OCO4)nn2)cc1	8299181	YUDFAIUFRMRAJW-QTJGBDASSA-N	501.631	3.998	0	40	KHAB	biogenic,in-vitro
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC	8451540	KNTVTFKUVWXTAH-BMZLMQSUSA-N	628.703	3.895	0	40	KHAB	
COc1cc(CCN2C(=O)c3cccc4cccc(c34)C2=O)cc(S(=O)(=O)N2CCCCC2)c1OC	8816896	JTAKDHGWHPROPT-UHFFFAOYSA-N	508.596	3.870	0	40	KHAB	
O=C(C[C@@H]1SC(=O)N(c2ccccc2)C1=O)NC(=S)Nc1ccc(I)cc1	9273085	HXGYONWFMZNHFK-AWEZNQCLSA-N	511.366	3.763	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)CCC(=O)Nc2cc(C)on2)c1OC	12491630	OLLXLOWNWABXCJ-DEOSSOPVSA-N	526.590	3.997	0	40	KHAB	
Cc1c(NC(=O)[C@H](C)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=O)n(-c2ccccc2)n1C	12694042	RMBIAJFYAABDSD-INIZCTEOSA-N	522.959	3.701	0	40	KHAB	
COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC(C)(C)OC3=O)cc1OC	16039157	XDQKYJCGUJYQAH-DNVJHFABSA-N	520.582	3.998	0	40	KHAB	
Cc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1	19941485	QEVMKIGVBSCKCH-HHHXNRCGSA-N	509.589	3.922	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccccc2)c1	20234124	NHUIKPZADHDVCH-UHFFFAOYSA-N	500.642	3.949	0	40	KHAB	
Cc1ccc(C(=O)N[C@H](NC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1	26841565	FHNNLNVJOSXFHS-YYFZDKIDSA-N	513.878	3.577	0	40	KHAB	biogenic
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)o2)c(OC)c1	38145734	SMCAVNAPISGMJQ-JOCHJYFZSA-N	541.630	3.580	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)S(C)(=O)=O)cc1	59886428	FBXYIMGPRYJEFR-UHFFFAOYSA-N	547.655	3.608	0	40	KHAB	
CS(=O)(=O)CC[C@H](C(=O)OCc1ccc(Br)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O	98046247	JNADDHYXQGYLOS-QGZVFWFLSA-N	549.226	3.899	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1	100335591	DFOCSCNELPANHU-VIZCGCQYSA-N	541.652	3.938	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)cc1	100626389	FUYUHQMUTALUKJ-BTYSJIOQSA-N	559.623	3.527	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(N2C(=O)/C(=C\Nc3ccccc3-c3nnc(S)[nH]c3=O)c3ccccc3C2=O)c1	102923421	LOJAQCBHTVGOHN-QJOMJCCJSA-N	602.698	3.791	0	40	KHAB	
O=C(COC(=O)CSc1ccc(Cl)c(Cl)c1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	102934215	NSFUMSZLGDUXJT-UHFFFAOYSA-N	553.873	3.942	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(OC)c(OC)c2)Cc2ccccc2)cc1Cl	109073184	OBAFFNAGJIVSHL-UHFFFAOYSA-N	533.046	3.916	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	222455856	SCLMZMAFJRNMAD-JOCHJYFZSA-N	553.681	3.679	0	40	KHAB	
CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)cc1	222660749	GDTVNASIZODPAN-IBGZPJMESA-N	537.638	3.992	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222799232	WDBSUHOXDMTTRC-IBGZPJMESA-N	620.124	3.733	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223220805	BPUCYNNPNLYVAD-HKBQPEDESA-N	623.772	3.651	0	40	KHAB	
COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223373968	FKBDGHZBRILONP-HHHXNRCGSA-N	558.100	3.634	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223419293	VMBLMDZKRZAYKW-JOCHJYFZSA-N	505.656	3.931	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)s1	223856704	BPOISGMHTFRHNX-UHFFFAOYSA-N	520.658	3.562	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223975781	NNNGUDKLUHMSCD-VWLOTQADSA-N	546.734	3.649	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224263625	YQTUFECOBYCCIX-DEOSSOPVSA-N	503.640	3.766	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccccc1	224361369	BTEKVKPVMXEVGU-UHFFFAOYSA-N	622.165	3.914	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224617571	PSMRHFXZROIAAX-SANMLTNESA-N	565.692	3.639	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224625684	FOJHLSPISJFPBH-RUZDIDTESA-N	501.693	3.975	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224754075	CWDDSAVVCXGSEX-QHCPKHFHSA-N	505.656	3.788	0	40	KHAB	
O=C(CN1CC[C@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	257289852	QAKZBRNNUUBOIC-XTEPFMGCSA-N	527.687	3.640	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260804251	REYNCHMBPQHXOF-LJQANCHMSA-N	506.068	3.891	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	260862998	UIWHKEZYDCOMJF-LJQANCHMSA-N	545.608	3.722	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	261017994	VUJLZVXILDIPAG-FYYLOGMGSA-N	517.692	3.882	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc1Br	408681164	FEHHHFONIZHTRO-RAGBBULCSA-N	539.426	3.882	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC(=O)O)cc3Br)c(=O)n2[C@H]1c1ccccc1OC(C)C	408938387	LSNQDAQKGOXZTQ-SDICAMPMSA-N	645.528	3.820	0	40	KHAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n21	408939178	IDCGCVNZIZTJMD-IYMWYRQMSA-N	543.439	3.664	0	40	KHAB	
CCOC(=O)COc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	409029824	BPGRJFYMDFTQMK-JRXNCPAPSA-N	585.476	3.503	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c2=O)=N1	409096401	KGIAEPZACQSCPM-WSLHLDTKSA-N	606.682	3.855	0	40	KHAB	
COc1ccc(OC)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)c1	409348476	NQICKFHXSQZGHO-LICLKQGHSA-N	524.336	3.983	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Cl)n2C)c1	409354985	BARFBOCKLZBZOE-AWEZNQCLSA-N	501.996	3.867	0	40	KHAB	
Cc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(N(C)C)cc2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1	409376371	AIFAAKAFTAFBOC-BJKOFHAPSA-N	504.539	3.844	0	40	KHAB	
CO[C@@H]([C@H](C)C(=O)O)[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C	584908998	ZXLUKLZKZXJEFX-RBHKCZMTSA-N	656.854	3.883	0	40	KHAB	biogenic,in-vitro
COc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(C(=O)[C@@H](N)Cc3ccc(O)cc3)CC2)c1	643556124	JEVHXHKWZRLWNV-LJAQVGFWSA-N	530.669	3.558	0	40	KHAB	
C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2cccs2)CC1	3340126	CZOAFBCQRROTJX-HXUWFJFHSA-N	524.664	3.992	0	40	KHAB	
CCOC(=O)Nc1ccc2c(COC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc(=O)oc2c1	3357401	BOXRIMUJNJZHPY-UHFFFAOYSA-N	520.585	3.567	0	40	KHAB	
COC(=O)[C@@H](CSCc1ccccc1)NC(=O)[C@@H](CSCc1ccccc1)NC(=O)CCNC(=O)c1ccccc1	5432632	NXNXJILMSYKCDQ-KAYWLYCHSA-N	593.771	3.816	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1	6075025	FDDZHLVDVAGTBQ-NRFANRHFSA-N	520.590	3.814	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C3(c4ccc(Cl)cc4)CCCC3)CC2)c(C)c1	14357852	UDRDYKWVGOBBGJ-UHFFFAOYSA-N	519.063	3.845	0	40	KHAB	
O=C(CCCCCn1c(S)nc2ccc(Br)cc2c1=O)N1CCN(c2ccccn2)CC1	20644222	AZYJPSPPADXKDY-UHFFFAOYSA-N	516.465	3.752	0	40	KHAB	
Cc1cc(OC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc(C)c1Cl	22914621	XUKPAAVJMUCGLB-QFIPXVFZSA-N	522.045	3.764	0	40	KHAB	
COc1ccc(CNC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2F)S(C)(=O)=O)cc1OC	59931345	RYPHIVCQDFQPNB-UHFFFAOYSA-N	532.590	3.756	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2NC(=O)c2ccccc2F)cc1	98000243	QNZABMSXPMRZHC-HSZRJFAPSA-N	564.595	3.687	0	40	KHAB	
CCOC(=O)CN1C(=O)[C@@]2(N[C@@H](CC(C)C)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]32)c2ccccc21	100158867	JMXMFWMSRKNQRT-KZLBOEASSA-N	525.605	3.769	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1OC	100308482	CVUJMRJTWFWDGH-DEOSSOPVSA-N	545.621	3.546	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC	101672133	BIJSPWHNVUCAIE-MUSMBDMCSA-N	568.605	3.530	0	40	KHAB	
COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]32)cc1	102435379	YAPLCPJIZWPFGF-DOEKTCAHSA-N	540.555	3.814	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1	103042618	OABCQYVMSDKOKX-LGUFXXKBSA-N	594.690	3.803	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)sc2c1CCCC2	103115394	OYBHVVMQONKMDM-JQQNFUDXSA-N	547.674	3.811	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	103750689	GXERBPRHGBILLB-FNUHDPNESA-N	543.439	3.578	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CCC(N)=O)c4ccccc34)c(=O)n2[C@H]1c1cccc2ccccc12	108044053	DVURPKIJLOLCMA-MFISQUFLSA-N	564.667	3.782	0	40	KHAB	
CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Br)c1	108928206	BHKIQUVAIVRSOU-UHFFFAOYSA-N	504.410	3.730	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	110323473	PZJLWCFQOBHAQL-SFHVURJKSA-N	568.881	3.917	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OC(C)=O)c(=O)n2[C@H]1c1cc(OC)ccc1OC	163663099	YOZAIQZVTUOEBV-WNOXZJQASA-N	774.371	3.950	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Br)cc2)C1=O)N1CCOCC1	214641645	NWJCAPOTDXLZGH-DEDYPNTBSA-N	517.401	3.923	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	222465000	XWAJRINPPNHTSD-CPJSRVTESA-N	517.692	3.746	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222697342	MTXRCDGSLKFNSY-HXUWFJFHSA-N	540.469	3.860	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1	222730935	UYLIOSMTEKYDCL-UHFFFAOYSA-N	557.572	3.740	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223155410	GXYXPUUYCBFZPH-NRFANRHFSA-N	585.508	3.779	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223535652	MVJPELUEZLGMAI-GVAUOCQISA-N	566.496	3.866	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	223620692	FEUXVXKKBOVXTI-DEOSSOPVSA-N	517.692	3.964	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223699046	BLGUZOOTEIVMAI-HFZDXXHNSA-N	565.667	3.915	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223740326	MCGZMZJIDVIZNT-HSZRJFAPSA-N	508.084	3.993	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	223789293	NLIZWLKTYUCXAR-FQEVSTJZSA-N	527.618	3.937	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223882592	VNGIHMMJTAGUFT-QGZVFWFLSA-N	601.482	3.672	0	40	KHAB	
C[C@@H](NC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	223884740	ZXUFSHCOBYEORD-CQSZACIVSA-N	507.461	3.821	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224041487	INVMNIGJGSPYJY-FQEVSTJZSA-N	533.666	3.857	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O	224557357	VPXJWGINYSSUQE-RUZDIDTESA-N	505.615	3.938	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	225035992	SPUPGHLHMUBQOL-OAQYLSRUSA-N	533.691	3.584	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1	225186296	XDBHGLQPNCJHTD-LJQANCHMSA-N	544.471	3.808	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225212289	UNELQNYQOANLRZ-KRWDZBQOSA-N	542.471	3.688	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225276296	LBPXNSNVXNYPNK-CVEARBPZSA-N	540.469	3.860	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	225391729	MZKLADMRVJPJCE-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NC(C)C)c1	225658494	MZAQHVHFTXKOEQ-QFIPXVFZSA-N	643.759	3.867	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	226024437	QGUFQAFVPBWHGZ-XMMPIXPASA-N	547.004	3.946	0	40	KHAB	
COC(=O)CC1=NN(c2ccccc2)C(=O)[C@H]1[C@H](C1=C(O)N(c2ccccc2)N[C@@H]1CC(=O)OC)c1ccc(C(=O)O)cc1	226448808	MUUZZUBBESQRKW-FNHKZSGOSA-N	598.612	3.777	0	40	KHAB	
C[C@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N(C)[C@H]1CCS(=O)(=O)C1	245228426	XIVGYVMRZLEKOR-JAZQRGJZSA-N	536.695	3.731	0	40	KHAB	
COc1ccc([C@@]23CCN4[C@@H]2C[C@]2(O)C[C@@H]3C3=C[C@@]5(c6ccc(OC)c(OC)c6)CCN[C@H]5C[C@]34O2)cc1OC	248125512	FOAPBJMMOXYHAN-CDEDBVJWSA-N	546.664	3.502	0	40	KHAB	biogenic,in-vitro
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]54)[C@@H]23)cc1	248183960	GEHJVOMEKRTKNA-VNUCZORISA-N	528.652	3.563	0	40	KHAB	
CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CCCN(S(=O)(=O)c3c(F)cccc3F)C2)CC1	257287335	PPMZPEMYPQQNEK-RUZDIDTESA-N	542.048	3.632	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C(=O)NCc2ccncc2)c2ccccc2)cc1	260719698	LSMLHMLMVRXYIY-HKBQPEDESA-N	586.714	3.938	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260792853	MPSOOFWYWLXOOK-GOSISDBHSA-N	522.067	3.591	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(Cl)cc3)Oc3ccccc32)cc1	260846172	IWMNZBGDHAMKHK-HSZRJFAPSA-N	502.976	3.500	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](CC)C(=O)NC)S(C)(=O)=O	260858206	LXLJTQQWKQIGIU-HXUWFJFHSA-N	514.475	3.875	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	260880123	HVFBDUZQTHLVRY-HSZRJFAPSA-N	517.692	3.739	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCCO2	260937228	IIECWEOXPRMFEQ-GOSISDBHSA-N	552.093	3.599	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	261001875	PZZHFVHRDMDBFP-LJQANCHMSA-N	506.068	3.891	0	40	KHAB	
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	306122879	ZUTLXLYYUSGCQH-PQINZJAMSA-N	734.774	3.664	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCCOC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408617299	FZZIANKYWNVSGT-UHFFFAOYSA-N	585.679	3.703	0	40	KHAB	
CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccc(OC)c4)cc3)CC2=O)cc1	408637976	OTQZCMXHGRJUGB-QFIPXVFZSA-N	545.544	3.870	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OC)c(Cl)c3)c2=O)=N1	409021473	JNGAWDGIYJHBAO-XOBACGFXSA-N	541.025	3.969	0	40	KHAB	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c2=O)=N1	409117771	MVAQNCIVCVQUTG-AGGMBTAESA-N	586.895	3.949	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	409152655	FVOQBELNVPRRKF-GVZDMDPYSA-N	670.582	3.579	0	40	KHAB	
COc1ccc(CCN(C(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)c2c(O)nc(=O)n(Cc3ccccc3)c2N)cc1OC	514296341	ORUMGIVTEKPQRK-AIZNXBIQSA-N	560.651	3.568	0	40	KHAB	
CCCc1nc(N(C)CCc2ccccc2)ncc1C(=O)NS(=O)(=O)c1cccc(Br)c1	585265185	BAEXNFRPSPLNIS-UHFFFAOYSA-N	517.449	3.989	0	40	KHAB	
CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](Cc4c[nH]c5ccccc45)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@@H]3C=CC[C@@H](C)C[C@H]1O	585660625	QTAIHYVDCKOYHV-FKCROUIWSA-N	506.643	3.556	0	40	KHAB	biogenic,in-vitro
CO[C@@H]1[C@H](CO)O[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)C=C([C@@H]4CC[C@H]5[C@]6(C)CC[C@@H](C(C)(C)O)O[C@H]6[C@@H](O)C[C@]45C)CC[C@@H]3O2)[C@@H](NC(C)=O)[C@@H]1O	1772591412	BMMXADVSBAEGCQ-BQLHPRTNSA-N	707.946	3.775	0	40	KHAB	
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	1362020	VQWZMSSPDDDVHX-MHZLTWQESA-N	537.624	3.515	0	40	KHAB	
COC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1nc2ccc(S(C)(=O)=O)cc2s1)C(F)(F)F	2050338	NCBIDVVZCAYKJE-SFHVURJKSA-N	521.926	3.627	0	40	KHAB	
COc1ccc(CNC(=O)C(C(=O)NCc2ccc(OC)c(OC)c2)=C2NC(C)(C)Cc3ccccc32)cc1OC	2106012	DYZPLXKVNCGEJN-UHFFFAOYSA-N	559.663	3.989	0	40	KHAB	biogenic
Cc1cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O	2639665	OQSUPPHEVIVBSO-UHFFFAOYSA-N	515.599	3.548	0	40	KHAB	
CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3cc4c(cc3c2=O)OCCO4)cc1	2688879	HRXQRYHVBXFIOC-UHFFFAOYSA-N	528.517	3.770	0	40	KHAB	
O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O)NC1CCCCC1	2967666	HWHDXCVCFXJFHM-QFIPXVFZSA-N	528.638	3.816	0	40	KHAB	
COc1cc(C(=O)CC2=N[C@H]3NN(c4ccccc4)C(=O)C3=C2CC(=O)c2ccc(O)c(OC)c2)ccc1O	5664094	GTGDQARBZHECMH-NDEPHWFRSA-N	527.533	3.590	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	8438738	RVJKRLYWRLIYFW-RWTNITNYSA-N	587.492	3.977	0	40	KHAB	
COc1cc(C(=O)Oc2cccc([C@H]3NC(=O)c4c(sc5c4CCN(C)C5)N3)c2)cc(OC)c1OC	8448849	QXDOJVPCXYSKSD-QHCPKHFHSA-N	509.584	3.835	0	40	KHAB	
CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3cc(OC)cc(OC)c3)scc12	9381673	VVSVRLQTGOPMAB-UHFFFAOYSA-N	509.540	3.902	0	40	KHAB	
Cc1cccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)cc3)c(=O)[nH]2)c1C	12140419	MKAPOUAOXIFSAA-UHFFFAOYSA-N	502.394	3.715	0	40	KHAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1	12711515	OFKASVKEZQQVMY-OAQYLSRUSA-N	509.632	3.752	0	40	KHAB	
C[C@@H]1O[C@H](NC(=O)c2ccc(Br)cc2)[C@@H](NC(=O)c2ccc(Br)cc2)O[C@@H]1C	17611110	UKPGDVKOWKJPEK-YLYZPZNOSA-N	512.198	3.847	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1	19856107	UHWSOGQBWLVTRB-UHFFFAOYSA-N	516.959	3.747	0	40	KHAB	
Cn1ccc2cc(NC(=O)C(C)(C)N(Cc3cccnc3)C(=O)CN3C(=O)c4ccccc4C3=O)ccc21	33362781	MLUGUHCMGWEWAH-UHFFFAOYSA-N	509.566	3.615	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	60060361	NTAWOLRKPPSMQB-UHFFFAOYSA-N	593.525	3.825	0	40	KHAB	
CC(C)C[C@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12	100164691	MQORFJWRNILJKM-KDUWASOLSA-N	548.643	3.642	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1cccc(OC)c1	100263137	GNZJUDRHUOKKDT-GKKFRVOYSA-N	556.640	3.961	0	40	KHAB	
COc1cccc(N2CCN(C(=O)CCc3nnc4n(Cc5ccc(F)cc5)c(=O)c5ccccc5n34)CC2)c1	101038049	YTIXCIOMWKZCGQ-UHFFFAOYSA-N	540.599	3.522	0	40	KHAB	
COc1ccc(CNC(=O)C[C@H]2N=C3c4ccccc4N=C(SCC(=O)NC4CCCCC4)N3C2=O)cc1	102740082	OBVOEZVTNDZTMO-HSZRJFAPSA-N	533.654	3.542	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)ccc1N1CCCCC1	102965897	VLBZGGKIDOHMRR-UHFFFAOYSA-N	572.709	3.989	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccccc1OC(C)C	108495101	RBBXITPXXAHBSM-ZMIGGIFCSA-N	506.624	3.984	0	40	KHAB	
COc1c(I)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1I	208450733	POAFVMDDLCMWED-ZSOIEALJSA-N	560.154	3.675	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222509703	GLOJYRKDQMSACZ-XMMPIXPASA-N	576.488	3.740	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222557143	ZMKKHKQQAVWOMO-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2O1	222750578	XBVUAVKOYDVOAW-LJAQVGFWSA-N	577.703	3.783	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NCCc2ccccc2)cc1	222946492	YHZWSJKGBGSPHO-QHCPKHFHSA-N	551.709	3.702	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223762074	BAMAVRVRBDQTPU-HHHXNRCGSA-N	595.718	3.746	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223847916	DWHOXBDNYCNEGZ-QGZVFWFLSA-N	510.031	3.721	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224048754	ZYGQMNQVRMREGC-QHCPKHFHSA-N	517.692	3.536	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224578226	RKSBDICSVWVFLB-VWLOTQADSA-N	529.703	3.944	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224579070	ORDQCJDFLXRNAT-XMMPIXPASA-N	536.094	3.981	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224970080	MGQMUAXRIFCBAG-KRWDZBQOSA-N	514.475	3.866	0	40	KHAB	
O=C(NCC1(c2ccccc2)CCOCC1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	225014134	UIFNNWQMRGZUQC-UHFFFAOYSA-N	509.043	3.886	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccccc4)c4ccc(C)cc4O3)ccc21	225109454	WMOPFIIATYTTSH-JOCHJYFZSA-N	509.609	3.986	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	225650030	PULDFUANNMYPDO-GBXCKJPGSA-N	505.656	3.931	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225708170	GNHRCJQDQUAYPJ-QGZVFWFLSA-N	558.926	3.913	0	40	KHAB	
CCN(c1ccc2sc(C(=O)NCCSc3ncn[nH]3)cc2c1)S(=O)(=O)c1ccc(OC)cc1	225855819	LYZCPMRKFAUFQX-UHFFFAOYSA-N	517.658	3.765	0	40	KHAB	
COc1ccc(N(CC(=O)N(C)Cc2ccccc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	226012075	VIJGWGNNWHPTJZ-UHFFFAOYSA-N	502.564	3.705	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)[C@@H]4CCCN(S(=O)(=O)c5ccc(OC)cc5)C4)cc32)cc1	226083917	CCORFORBXGZXQO-JOCHJYFZSA-N	549.649	3.946	0	40	KHAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1	257228721	FUYSDIVOJMSGIK-RUZDIDTESA-N	525.042	3.886	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260720358	GRYCJZFXRDLXCJ-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	260937142	IFGBORBPUUTSCP-VXKWHMMOSA-N	517.692	3.882	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)c(Cl)c2)cc1	408636097	LEUMRDRGDWLNFX-UHFFFAOYSA-N	516.019	3.877	0	40	KHAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3OC)c(=O)n21	408959335	ZHYMULDLIKVOTK-VVOOWDFBSA-N	617.518	3.984	0	40	KHAB	
CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OCC	409017203	FFHTYLIZOQFPOS-UWONZBIMSA-N	530.393	3.778	0	40	KHAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n21	409022719	QEZWKSZPDMOXBX-PEIDGHJYSA-N	623.529	3.949	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409109686	JIEDUPSSOMOZNX-UUALVTFQSA-N	566.683	3.612	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	2094046	BUFTVOUMQUPOCR-GOSISDBHSA-N	514.600	3.794	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	6227828	ZHRMBRJTRFOMAB-WNRWPCNTSA-N	500.576	3.666	0	40	KHAB	
COc1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)c2c[nH]c3ccccc23)cc1	9135301	SZDGTLKIQHIJHZ-DEOSSOPVSA-N	526.593	3.536	0	40	KHAB	
COc1ccc(NC(=O)c2cnn3c2N=C(c2c(O)cc(C)oc2=O)C[C@@H]3c2ccc(O)c(OC)c2)cc1	9410244	HODRLCQHIQADDP-HXUWFJFHSA-N	516.510	3.939	0	40	KHAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1	12711429	NYZWZLSFHZMQLW-JOCHJYFZSA-N	509.632	3.692	0	40	KHAB	
COc1ccc(C(=O)NC[C@@H](c2cccs2)N(C)C)cc1S(=O)(=O)NCc1ccc(Cl)cc1	13110101	QQLCXNUCKREGLK-IBGZPJMESA-N	508.065	3.921	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCCO3)cc1Cl	20006338	KVZBTWUFPMAZPK-FQEVSTJZSA-N	502.976	3.648	0	40	KHAB	
COc1ccc(CCNC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1OC	22232513	BRAYVQHOWFOACO-UHFFFAOYSA-N	516.591	3.547	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4c(C)c(C)ccc4s3)cc2)CC1	38139149	HKYSMHMGBRWVQY-UHFFFAOYSA-N	587.768	3.974	0	40	KHAB	
COc1ccc(CCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCCC2)cc1	40476207	SHSDMIKKNVCOAO-UHFFFAOYSA-N	501.649	3.668	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2ccc(C)cc2)cc1	59652093	FLWVXBFODCKXFM-UHFFFAOYSA-N	537.638	3.700	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	60017957	HSTWCXCKDOLRDG-UHFFFAOYSA-N	549.646	3.663	0	40	KHAB	
CCN(CC)C(=O)CSc1nc2ccc(I)cc2c(=O)n1-c1ccc(OC)cc1	97951949	AFJRYZMAUXCGSW-UHFFFAOYSA-N	523.396	3.959	0	40	KHAB	
COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC	98000315	UXTPRMUQZDVMHR-UHFFFAOYSA-N	565.604	3.992	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)cc1	101392322	VMSNXNXFRGHQLI-ACIRYHQQSA-N	547.615	3.911	0	40	KHAB	
COCCN(C(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	103083913	UJJNJQWAMLVZJZ-UHFFFAOYSA-N	586.070	3.541	0	40	KHAB	
COc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4cc(S(=O)(=O)N(C)C)ccc4Cl)nnc23)c1	103129502	WQXMHPDNGIHWQS-UHFFFAOYSA-N	599.094	3.677	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)c(OC)c1	106295430	ANAFOTYAQAZOGC-IBGZPJMESA-N	561.682	3.915	0	40	KHAB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](OC(C)=O)C[C@@]5(O)[C@@H]4CC[C@@H]3C2)O[C@@H](C)[C@H]1O	118915403	JLPDBLFIVFSOCC-CILYUKAUSA-N	576.727	3.681	0	40	KHAB	
CCc1sc2nc(SCC(=O)N(CCOC)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)n(-c3cccc(OC)c3)c(=O)c2c1C	150403809	AAGMYUFMHRVTHU-UHFFFAOYSA-N	662.794	3.579	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223134371	BSHWFLUOEOTHCC-QZTJIDSGSA-N	527.609	3.982	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	223435941	FGJCNLHYSLCIRV-SANMLTNESA-N	541.645	3.891	0	40	KHAB	
CCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223437253	XZHWEDLCTAKCOZ-GDLZYMKVSA-N	583.682	3.522	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223742557	PKCWOFFKZVFTHG-HNNXBMFYSA-N	519.973	3.678	0	40	KHAB	
COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2cccc(N3CCCC3=O)c2)cc1OC	224456610	XEHNGZMVHAAOBB-JWGURIENSA-N	505.596	3.979	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)s1	224489189	OJFVHLIDLVLWDC-UHFFFAOYSA-N	527.049	3.599	0	40	KHAB	
COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	224681314	YTRJTYAJKZIBCT-GOSISDBHSA-N	514.600	3.794	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225129557	DBSJNYMPVKCXFP-VWLOTQADSA-N	517.692	3.883	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC)c2ccccc2)cc1	225425894	GYQVKBPYGFIALY-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1NS(C)(=O)=O	225472129	KHWGFXDRBBLNRN-BJKOFHAPSA-N	520.640	3.825	0	40	KHAB	
CCCn1cc(Cl)c(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)n1	257299500	RQIODRPTFCZBDA-AVRDEDQJSA-N	566.928	3.783	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3ccc(C)cc32)cc1	260924584	IPYIQSDVLVBMNZ-CLOONOSVSA-N	528.652	3.541	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	260933331	HVXXQXMEFXJGDI-PMACEKPBSA-N	513.635	3.931	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260996336	ONPMPJVMDVNLPC-LJQANCHMSA-N	550.519	4.000	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)c(Br)cc1OCc1cccc(F)c1	408548091	DFRYVYKVWXWQER-CAOOACKPSA-N	507.312	3.632	0	40	KHAB	
COCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)cc2Br)cc2cc(Br)ccc21	408583136	ZAWHEYSVZRTTJA-UHFFFAOYSA-N	552.223	3.560	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1	408585525	ZCZRFTNPNVHTKZ-QFIPXVFZSA-N	516.417	3.936	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(Cl)c(Br)cc2C)cc1	408645239	KMEQLXVIIXUDDP-UHFFFAOYSA-N	531.812	3.715	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408950674	UCSGKGWRPVYPLW-RZXXJPOTSA-N	501.029	3.792	0	40	KHAB	
CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1	409069199	LYCNNPUKRKHPGY-RRPNLBNLSA-O	501.607	3.566	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409097105	FTFCFLDQOVOELG-NLZIUFDSSA-N	526.058	3.774	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc1	409166764	FPVYGGZBFBDVGV-GRSHGNNSSA-N	532.958	3.744	0	40	KHAB	
COc1ccc(OCCNC(=O)[C@@H]2CCC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)cc1	643570036	ZGGIVJXQWDPBRP-DUQIMVFOSA-N	658.796	3.762	0	40	KHAB	
C[C@H](CCC(=O)N1CCN(C(=O)c2ccco2)CC1)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C	1889186683	PEBMRBXAIDDTBW-PCJLRKRZSA-N	570.771	3.942	0	40	KHAB	
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1	917032	MEVAAAIDWCWYMK-UHFFFAOYSA-N	508.552	3.665	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	2189643	JAWMWMZGRQFGEN-LWUPDDLQSA-N	522.623	3.603	0	40	KHAB	
Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@H](CC(C)C)C(=O)NC[C@H]2CCCO2)cc1	8666995	YOCBPTWURWMJAK-DNQXCXABSA-N	508.598	3.531	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)o1	12472947	AQHQRKNYMAMGHR-NRFANRHFSA-N	507.547	3.569	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	13031924	WOHIFHZHKYNVMX-SANMLTNESA-N	516.602	3.620	0	40	KHAB	
COCCn1nnnc1[C@H](C(C)C)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O	13498689	MFQHBYDOEADTGR-VWLOTQADSA-N	506.607	3.578	0	40	KHAB	
COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1	16000516	DCFWAMGZLJAOTM-YAOOYPAMSA-N	523.545	3.775	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1	22233238	RJYCUFSMOQVTEL-UHFFFAOYSA-N	502.976	3.730	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	33432167	WOJOWQGDHDMFIZ-GJFKPFFXSA-N	506.624	3.939	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cccc(Br)c1	59886741	ISQCZXJJXIKEAL-UHFFFAOYSA-N	538.445	3.655	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(Cl)c(Cl)c1	60060277	TYXHRCCJBFDUHC-UHFFFAOYSA-N	529.427	3.594	0	40	KHAB	
C[C@H](CCC(=O)NCC1CCOCC1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	72326296	RMIAUYFFBBXMKJ-XDZGTSNGSA-N	505.740	3.907	0	40	KHAB	biogenic
O=C(CCCCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)N1CCN(C(=O)c2ccco2)CC1	98049359	HKPFKIOZWRUTSB-UHFFFAOYSA-N	533.448	3.960	0	40	KHAB	
C[C@H](c1nnc(SCC(=O)N2CCc3cc(Br)ccc32)n1C)N1C(=O)COc2ccccc21	101068853	RPPNRVMEQLEZSQ-CQSZACIVSA-N	528.432	3.746	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)c2ccc(Cl)cc2)cc1OC	109046055	AKIMPBOKVBTHGX-UHFFFAOYSA-N	560.072	3.910	0	40	KHAB	
CC[C@H](Sc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)NCc2ccc4c(c2)OCO4)cc1)OCO3)C(=O)N1CCOCC1	150444038	LBQQUZTXVXBDKD-LJAQVGFWSA-N	644.706	3.562	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222612156	KYMKBHODULOMDS-VWLOTQADSA-N	602.551	3.918	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222699926	UOQGPHVMEICQIK-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(=O)(=O)N(C)C)c1	222849541	KRDYUVUECPRPGD-FQEVSTJZSA-N	537.126	3.902	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	222918646	DFVXZNNHSOIEAU-JOCHJYFZSA-N	508.084	3.789	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222927122	ODGOPTOFMMRGCX-QGZVFWFLSA-N	543.517	3.938	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223250100	UWYXXJBWVXCPRS-GDLZYMKVSA-N	563.720	3.845	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223297987	CAGISWASEVPNIX-NRFANRHFSA-N	514.475	3.930	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	223384154	BQXBOOQOCJHEBQ-MHZLTWQESA-N	553.681	3.761	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223423227	KZZOVEIJCQQAOJ-QFIPXVFZSA-N	505.656	3.931	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	223423454	BFNXFBRIQLELGU-RUZDIDTESA-N	527.618	3.583	0	40	KHAB	
COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1	223738310	JKUAKPQVUZPUBD-YADHBBJMSA-N	509.540	3.664	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	223793529	OVQCEJZJOJCJCI-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccc(F)cc2)cc1	224364463	HZRKDCDUOGSQQE-UHFFFAOYSA-N	589.711	3.699	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)CN(c3cc(OC)ccc3OC)S(=O)(=O)c3ccccc3)ccc21	225079328	NEKHWINLJQOSBM-UHFFFAOYSA-N	527.624	3.934	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc(-c4cccc(Br)c4)no3)CC2)cc1	225502735	BGTXLIHUCHLRDA-UHFFFAOYSA-N	549.447	3.567	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@H](c4ccccc4)c4sc(=O)[nH]c4S[C@H]23)c1	245228827	GHMPUMBMUZARQV-AKPRGIIDSA-N	531.659	3.857	0	40	KHAB	
CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)CCO2)CC1	257316647	VGLJSWCFINGNMB-DEOSSOPVSA-N	576.930	3.650	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	260758792	MOYKYTIRTOSPBF-RUZDIDTESA-N	586.110	3.653	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	261005609	SMFNNPVNPZHFSU-YADHBBJMSA-N	501.693	3.951	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	261034449	XSEGDUWQGXESKC-CVDCTZTESA-N	508.084	3.991	0	40	KHAB	
CNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)c(C)c2)cc2cc(Br)ccc21	408576781	MTRXHDSMMTWFFE-UHFFFAOYSA-N	508.170	3.543	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1	408586849	CERBWATTXYDNCH-QGZVFWFLSA-N	512.459	3.752	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3cccc(Cl)c3)n(NC(=O)C(=O)Nc3ccc4c(c3)OCO4)c12	408604425	ISDMAEGJPXGXRU-UHFFFAOYSA-N	506.902	3.993	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1	408622835	WCQJCKOYHJGPIN-UHFFFAOYSA-N	509.628	3.904	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(OCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2)CC1	408626187	USVJAMRJRXNYME-UHFFFAOYSA-N	525.593	3.854	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)c1	408704972	WNGYECRVAPUAGB-UHFFFAOYSA-N	545.639	3.709	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC	408766506	CNQXKZLNTSBASD-LPRAYXGFSA-N	621.531	3.573	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(I)o3)c(=O)n2[C@H]1c1ccccc1	408862780	MBSWARHUGVQGDJ-OBHPCNEJSA-N	599.244	3.758	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(I)c1OCC(=O)O	408880221	FDXJCXSSPLMDOJ-PXNMLYILSA-N	586.335	3.577	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(C)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	408923529	FUTSCQNTBNVBDX-LMSRTUJASA-N	531.634	3.616	0	40	KHAB	
CCOc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2	408951878	VDENWNKTWICRLP-PQBKBUHISA-N	543.041	3.868	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409029941	DHLPBRYTSHBNHK-XFOXHJFNSA-N	804.397	3.664	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OCC)c(O)cc3Br)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409030033	BTBHPTYIGVCUFZ-GGARDQMFSA-N	675.554	3.616	0	40	KHAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CN(C(=O)COc3ccc(Cl)cc3)CCO2)ccc1Cl	585282773	AOYCZXNQKYIFFZ-AREMUKBSSA-N	537.440	3.606	0	40	KHAB	
CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)CCc2c(C)nn(C)c2C)Cc2ccccc21	643580470	XWIBKADUTYGCLL-UHFFFAOYSA-N	509.695	3.626	0	40	KHAB	
O[C](COc1cccc2ncccc12)CN1CCN(C2=c3ccccc3=C3[C@@H](c4ccccc42)C3(F)F)CC1	1560410172	BARMHWBNXQMJPU-GDLZYMKVSA-N	524.591	3.889	0	40	KHAB	
Cc1c(O[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3	2161081	PHVDLSUNZKMNJY-WNSKOXEYSA-N	504.539	3.747	0	40	KHAB	biogenic
COc1ccc(C(=O)c2cn(CC(=O)Nc3cccc(OC)c3)c3cc4c(cc3c2=O)OCCO4)cc1	2689831	KWORMBGJCYHCJY-UHFFFAOYSA-N	500.507	3.660	0	40	KHAB	
COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCc4ccccc4)C(=O)N23)cc1	2968193	JZBSFCHJOSTGDI-HSZRJFAPSA-N	527.606	3.732	0	40	KHAB	
COc1ccc(C(=O)N(c2ccc3oc(=O)sc3c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	3654355	LEIDRBPVVAZITC-UHFFFAOYSA-N	501.538	3.916	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2ccc(Br)cc2)[C@H](C)CN1S(=O)(=O)c1ccc(Br)cc1	4914906	UZIMTBITUVPKRA-OKILXGFUSA-N	552.310	3.684	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCN(c3ccc(F)cc3)CC2)cc1	6282176	DBDIZMSYSXMTNG-NDEPHWFRSA-N	539.615	3.931	0	40	KHAB	
Cc1c(Cl)cccc1NC(=O)Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2cc3c(cc21)OCO3	8593193	OMLRNWOGRXRENW-UHFFFAOYSA-N	545.939	3.591	0	40	KHAB	aggregator
C[C@H]1C[C@@H](N(C(=O)CN2CCC(C(N)=O)CC2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1	10383912	WQHNYCWMAYSYBW-NBGIEHNGSA-N	500.599	3.990	0	40	KHAB	
CCOc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1	19940488	YMRYFTGHSGLBFX-UHFFFAOYSA-N	524.643	3.577	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22866606	JMSFIBKVMQYLIU-SSEXGKCCSA-N	563.662	3.761	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)c1	59651566	WJVLZEIZIXRCKH-UHFFFAOYSA-N	547.655	3.526	0	40	KHAB	
CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)S(=O)(=O)c1ccccc1	60060552	LHMWMTGLWXJFSH-UHFFFAOYSA-N	522.608	3.960	0	40	KHAB	
COc1ccc(CCN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1OC	66167143	HXQWCJOZKDRIBN-UHFFFAOYSA-N	541.645	3.669	0	40	KHAB	
CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1[C@@H]2O)COC(=O)[C@]3(O)CC	67665090	XQUUJPQAMJFQHV-NDKRRWIDSA-N	602.688	3.582	0	40	KHAB	in-vitro
Cc1ccc(NC(=O)COC(=O)COc2ccc(I)cc2)c(Br)c1	72331036	DMSVOABYIQZONA-UHFFFAOYSA-N	504.118	3.923	0	40	KHAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccc(COc4cc(C)c(Cl)cc4C(C)C)o3)[C@H]2SC1	97966054	KJTYHADBPJJJNZ-SQJMNOBHSA-N	563.028	3.859	0	40	KHAB	
O=C(O)[C@@H]1[C@@H](C(=O)NC2CCC(CC3CCC(NC(=O)[C@H]4[C@@H](C(=O)O)[C@H]5C=C[C@H]4C5)CC3)CC2)[C@H]2C=C[C@H]1C2	100949226	FBWMFNAPIRDKSF-MHODLCBCSA-N	538.685	3.772	0	40	KHAB	
COc1ccc([C@@H](CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3OC)c2)N2CCOCC2)cc1	102999845	WPFIAMNWQNHRSZ-RUZDIDTESA-N	539.654	3.616	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223022323	BRZPJJSUAKNDRW-MUUNZHRXSA-N	533.694	3.790	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223055740	GEMOFNWCQDTUCH-ZWKOTPCHSA-N	522.067	3.641	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223306360	GMMWYKVLHRVHJN-ARNLJNQMSA-N	522.045	3.757	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223643160	VZRQUUUCPOGZAY-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223656662	SDTXINXWFKBWQT-INIZCTEOSA-N	534.000	3.987	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223982537	LDSOQUIWTCHIRW-HSZRJFAPSA-N	524.083	3.693	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224058265	VBYZHAPPTPZMNO-SFHVURJKSA-N	566.518	3.700	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224071031	JQWJAFJRSHHXFO-OAHLLOKOSA-N	516.010	3.716	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224263007	DMLAYYJGFAUWNM-RUZDIDTESA-N	517.692	3.883	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224571062	MTYJILGBVMFILF-XMMPIXPASA-N	501.693	3.957	0	40	KHAB	
CN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1	224867067	VXHFLOKUGNMDLN-UHFFFAOYSA-N	525.399	3.968	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224963964	VMRFSHXLICJJHY-MRXNPFEDSA-N	542.485	3.906	0	40	KHAB	
COc1ccc(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(=O)(=O)c2ccccc2)cc1OC	225005336	ZUVMLILOAQMUTL-UHFFFAOYSA-N	524.639	3.764	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225145157	ZPVHVMLTLSJTBZ-IBGZPJMESA-N	553.100	3.958	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225250948	KNSGNDGOOWFUAF-QHCPKHFHSA-N	566.120	3.991	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225478961	BCZSRDMCZSQUIV-NDEPHWFRSA-N	568.715	3.995	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(I)cc2)[C@H](C)C(=O)NC(C)C)cc1	225679365	RRKLWACKKUSTLE-MRXNPFEDSA-N	510.372	3.621	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	261007614	GEMOFNWCQDTUCH-MSOLQXFVSA-N	522.067	3.641	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)n(NC(=O)C(=O)NC[C@@H]3CCCO3)c12	408613196	ZQJGHQNPQJFQIX-KRWDZBQOSA-N	505.358	3.574	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)C2CCCCC2)cc1	408636885	VNQGDWGREAIGMG-UHFFFAOYSA-N	534.631	3.851	0	40	KHAB	
CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)cc1	408660600	USYVLONVMUFQGP-AWEZNQCLSA-N	523.767	3.814	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408675878	CCHXRSYQMCFFCK-PITOCHARSA-N	552.583	3.626	0	40	KHAB	
CCOc1ccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408682772	LOLMIZKIQPQWBK-OBGRCSDXSA-N	524.573	3.848	0	40	KHAB	
COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccc(OC)cc2N(C(=O)c2cnccn2)C1(C)C	408735161	KRFZCYOMDPQPRQ-UHFFFAOYSA-N	685.758	3.716	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	408829522	PMZNVVCWWIFSGA-GMPUOFRTSA-N	528.586	3.658	0	40	KHAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n21	408936074	FGNNPPRDVYKLTQ-VMOHIOPYSA-N	543.439	3.664	0	40	KHAB	
COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(OC)c1OC	408988020	ZYLQAPMYJIGBJD-FCYPAOMHSA-N	541.629	3.900	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc(Br)cc1	408996545	IRBZIUKLLMVYJP-FNGUVFISSA-N	513.413	3.569	0	40	KHAB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n21	409012922	JEYFHNAPTHHZQU-OCEWKHMESA-N	531.634	3.695	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(C)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409041712	VHXOLPHYRJISJZ-CWJUKMOQSA-N	603.697	3.549	0	40	KHAB	
CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)n2C)cc1	409366354	QRHBTMROFGRBCC-UHFFFAOYSA-N	509.632	3.721	0	40	KHAB	
Cc1nc(C)n(CC(=O)N2CCCCCOc3ccc(CCCO)cc3CN(Cc3ccccc3)CC2)n1	643581895	AYGPDAGEXYDGNJ-UHFFFAOYSA-N	519.690	3.914	0	40	KHAB	
Cc1cccc(-n2c(=O)c3c4c(sc3n3c(S[C@@H](C)C(=O)N5CCOCC5)nnc23)CCCC4)c1	1239233	XTWHPPYQCVYUIA-INIZCTEOSA-N	509.657	3.622	0	40	KHAB	
CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc21	3344189	OGQLHHWGWGYYLM-UHFFFAOYSA-N	521.595	3.631	0	40	KHAB	
COc1ccc(Br)cc1C(=O)NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1	4122775	YVNCADINMGWRNV-UHFFFAOYSA-N	524.309	3.990	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2c[nH]c3ccccc23)c1	6074779	NCRPSEJDEIIGPN-NRFANRHFSA-N	520.615	3.617	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1	7059678	NALYXERDXXNHBP-JOCHJYFZSA-N	525.606	3.809	0	40	KHAB	
O=C1C(=O)N(CC(=O)N(Cc2cccnc2)[C@H](C(=O)Nc2ccc3c(c2)OCO3)c2ccc(F)cc2)c2ccccc21	8695832	AQCFXBNWQFGXGU-NDEPHWFRSA-N	566.545	3.888	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)c1ccc(Br)cc1	9591200	OWWSDCMQMMBOLX-LBPRGKRZSA-N	514.159	3.675	0	40	KHAB	
Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2ccc(F)c(Cl)c2)cc1	12473523	DUNBYZZVGFUXKS-PGUFJCEWSA-N	522.042	3.957	0	40	KHAB	
C[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1	12876852	IHUVFYYXWJXGBA-SFHVURJKSA-N	502.662	3.694	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCc2ccc(OC)c(OC)c2)cc1C	22268198	DKEULSJEMFHNEI-XMMPIXPASA-N	526.655	3.659	0	40	KHAB	
COCc1nn2c(ncc3c(=O)n(NC(=O)COc4cccc5cccnc45)ccc32)c1-c1ccccc1	40396484	NVIPSBVGYAKSOH-UHFFFAOYSA-N	506.522	3.555	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	58827210	QUMUNJWRNGTQRB-GJISQHIDSA-N	500.576	3.846	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(NC(=O)c4ccc(S(=O)(=O)N5C[C@H](C)O[C@H](C)C5)cc4)c3)cc2)C[C@@H](C)O1	97961492	PBKNZHVMPIRWFE-WAPCQROESA-N	670.810	3.787	0	40	KHAB	
COc1ccc([C@H](CC(=O)N2CCN(C)CC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc1O	97971987	LPZNSAKESXBWDU-FQEVSTJZSA-N	530.577	3.881	0	40	KHAB	biogenic
C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2	100889441	XFSINJHEMLPDRL-ACMVSEJYSA-N	528.627	3.745	0	40	KHAB	
C[C@H]([C@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	102971783	XIVGYVMRZLEKOR-LASHMREHSA-N	536.695	3.731	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)c1	103088438	NOZVVTXDWWLJGX-KRWDZBQOSA-N	570.023	3.722	0	40	KHAB	
CC(C)CNS(=O)(=O)c1ccc(OCC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1	222658052	DZTBPZVNWTWAFD-UHFFFAOYSA-N	505.040	3.820	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222703497	RJMZDBPHVKMIJX-CYBMUJFWSA-N	551.290	3.685	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	222750255	KZTJDZJMHILGLQ-CQSZACIVSA-N	520.866	3.885	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	223412320	IFFULASLLHYSRU-QFIPXVFZSA-N	524.083	3.757	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223776982	HCVSOSHYWXAKGK-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	224004837	PUJXPRQJIGYBRA-RUZDIDTESA-N	533.691	3.584	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224141795	JBQNWZFNURKVBO-VWLOTQADSA-N	528.719	3.782	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224155194	NLQCTMLIQSFABL-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224357969	LAANBBFAKRWBKB-QHCPKHFHSA-N	553.100	3.958	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224732708	BOGKFDMHKKZQIN-QFIPXVFZSA-N	534.078	3.844	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1	224745962	HPTSOROWGVTMGE-MHZLTWQESA-N	521.683	3.926	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224907118	CGMKRDCZDFTLOE-INIZCTEOSA-N	540.469	3.862	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225088864	MHGBTOIAZBIPSV-QFIPXVFZSA-N	538.508	3.857	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225464889	XCUZLFGXGYZYFR-QGZVFWFLSA-N	524.481	3.502	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)cc1	253487317	INPYUMODYYMMGD-BPXGVECKSA-N	506.558	3.923	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	260869437	ASQAGFJIKMAFED-WMZHIEFXSA-N	505.656	3.876	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	260993128	CYJJEBHGGSSVMG-GOSISDBHSA-N	538.508	3.856	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	261026246	WMUSSEMACUCWKM-QPPBQGQZSA-N	547.718	3.972	0	40	KHAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1)Nc1ccc(Cl)c(Cl)c1	408573395	BCXAHCPLFUKZFD-HNAYVOBHSA-N	506.386	3.659	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408934897	DGUGKVJZOGGKEY-RTOMEVGKSA-N	601.077	3.711	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)cc(Cl)c4O)c(=O)n32)cc1OCC	408943924	ZQMBUESPXTVAES-UYNZCYITSA-N	549.432	3.828	0	40	KHAB	
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2cc(Br)cc(I)c2O)C1=O	409011339	HGFZRRUHLFPQBU-VWJVTLSUSA-N	526.146	3.747	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(F)(F)F)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409040665	TZIKHQQGJYGRMP-AOLPSBPOSA-N	604.603	3.768	0	40	KHAB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(OCC(=O)O)c(OC)c3)C2=O)cc1	409097412	MMEZZHWAWYTWJM-VCHYOVAHSA-N	565.398	3.995	0	40	KHAB	
CS(=O)(=O)CC[C@@H](C(=O)O[C@H](C(=O)c1ccc(Cl)cc1)c1ccccc1)N1C(=O)c2ccccc2C1=O	409182380	KMRVJFFDRWVBGH-UPVQGACJSA-N	539.993	3.907	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccccc2)CCC(=O)N[C@@H](Cc2ccccc2)C1=O	643912875	CKHXHCVYGZQLJZ-KYJUHHDHSA-N	614.743	3.509	0	40	KHAB	
COc1ccc(CCN2C[C@H](O)C(C)(C)COCCC[C@H]3CN(Cc4cnc[nH]4)CC[C@H]3CC2=O)cc1	1534612828	LZUCOVPJFHQQRI-DPZBCOQUSA-N	512.695	3.515	0	40	KHAB	
Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1	5225564	NWSAPOVDIHNPRA-PJCXANEISA-N	612.635	3.976	0	40	KHAB	
COc1ccc(CN(C[C@@H]2CCCO2)[C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)cc1	6408795	GJHUCRLQUHERKQ-OARDWFSCSA-N	544.656	3.781	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCc1ccccc1)c1ccc(O)cc1	6631475	IOBSPGWCAJRSON-XMMPIXPASA-N	545.621	3.633	0	40	KHAB	
COc1ccccc1C(=O)N/C(=C\c1ccc(Br)cc1)C(=O)N[C@H](CCSC)C(=O)O	9183488	VLJZVRJZYNPUBU-GFWHJHDHSA-N	507.406	3.551	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1	10434318	HEWWKHFBSYTIMJ-UHFFFAOYSA-N	516.019	3.935	0	40	KHAB	
O[C@@H](CNCCCN1CCOCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21	12524574	BZDSSPKDHXTSLA-SFHVURJKSA-N	525.285	3.992	0	40	KHAB	
COc1ccc([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	20483559	FVJUHSMVZXJMMT-KRWDZBQOSA-N	500.548	3.678	0	40	KHAB	
COc1ccc([C@H](CNC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(Cl)cc2)N(C)C)cc1	32960889	TXFKAESMJAXIHW-UIOOFZCWSA-N	528.074	3.883	0	40	KHAB	
Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2ccc(F)cc2)c1	97985093	HDHIXOMOPZCVEU-UHFFFAOYSA-N	638.747	3.705	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2OC)cc1	100272650	CSZZRAWRYSCJRB-DEOSSOPVSA-N	551.669	3.987	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1OC	100309051	UIZCHGAQJMPJEB-HSZRJFAPSA-N	555.632	3.818	0	40	KHAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc5c4=O)cc3)CC2)c1C	102917466	XZCYQWZPQNVOSK-UHFFFAOYSA-N	530.650	3.766	0	40	KHAB	
Cn1/c(=N/C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)sc2c3ccccc3ccc21	102929971	HUCHVUADKQHTLX-BZZOAKBMSA-N	502.017	3.808	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)c3ccc(Br)cc3)ccc2OC)cc1	102994184	IMMRPINGOXJYFB-UHFFFAOYSA-N	548.415	3.636	0	40	KHAB	
CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	103023212	SMDZLAWFEXWFSX-UHFFFAOYSA-N	531.034	3.850	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105497232	YILVZIPXJBUDRL-AFHVAHMMSA-N	543.439	3.578	0	40	KHAB	
CCOC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OCC)CC2)cc1	222583474	IKJWHUGARDKTET-UHFFFAOYSA-N	509.024	3.884	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222743684	NRKKEFBNGYLXNU-NDEPHWFRSA-N	586.705	3.990	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223040605	OMHQCQIGYMFLRI-SANMLTNESA-N	541.645	3.891	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223115996	CSTIHEDYYSBUFP-HHHXNRCGSA-N	572.127	3.539	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223241858	IFRBIXPZPKAOPO-HHHXNRCGSA-N	567.708	3.554	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2OC)c2ccc(F)cc2)cc1OC	224387718	RJRTZVGJUXGWEA-KRWDZBQOSA-N	502.564	3.924	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224465888	XDGWRGVWEHDZRU-NRFANRHFSA-N	525.671	3.804	0	40	KHAB	
Cc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1Cl	224544362	MXBZZBFBDQPVPC-UHFFFAOYSA-N	528.074	3.992	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224627249	QLPZQDUWLHXAKI-VWLOTQADSA-N	559.729	3.892	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224684316	ATOIBTUEXXEQQZ-KRWDZBQOSA-N	554.482	3.830	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224716967	DTCYVSYCPTZNRC-QFIPXVFZSA-N	512.047	3.825	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O	224762036	VVKLVMKHLYAXSF-UHFFFAOYSA-N	515.582	3.902	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225413722	YSQINUBVUOORNM-LEWJYISDSA-N	533.691	3.582	0	40	KHAB	
COC(=O)c1ccc(OC)c(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1	225530553	GFPLFIRSSRTPAZ-UHFFFAOYSA-N	517.372	3.693	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225537500	GYXIYODBUFTOGD-VWLOTQADSA-N	546.064	3.940	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c1ccccc1	225578684	YWOJYBBDHVMJAX-NRFANRHFSA-N	541.645	3.972	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225651631	XWBPQVDKUTZMKC-VGOFRKELSA-N	542.073	3.976	0	40	KHAB	
S=C(NCC1(c2ccccc2)CCOCC1)Nc1nc(N2CCOCC2)cc(N2CCN(c3ccccc3)CC2)n1	225993364	JGKBZJDWTXUUOE-UHFFFAOYSA-N	573.767	3.675	0	40	KHAB	
CC[C@H](C)/C=C/C=C/C[C@H](C)C[C@H](C)/C=C/C=C/[C@H](O)[C@H](CO)C(=O)N[C@H](CCCCNC(=N)N)C(=O)O	252516225	QOXHBQOXXZSKON-LJGWOEBOSA-N	534.742	3.502	0	40	KHAB	biogenic,in-vitro
Cc1nc(C)c(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)s1	257280718	OMBJDLJHQNPLBZ-VWLOTQADSA-N	505.084	3.879	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260811603	SSHGNWIKEPIQSU-GOSISDBHSA-N	552.093	3.599	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	260900107	UVGROJDYFDGOAC-MUUNZHRXSA-N	551.709	3.934	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	260983037	OJKDCNBIQVFXKD-VGSWGCGISA-N	603.498	3.918	0	40	KHAB	
O=C(CN1C(=O)N/C(=C\c2ccccc2I)C1=O)Nc1ccc(Br)cc1	408551573	NVAWTBAEGWLPBE-DHDCSXOGSA-N	526.128	3.585	0	40	KHAB	
COc1cccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccc(C)cc2)c1	408617986	ILJHUWCUOSDHRS-HSZRJFAPSA-N	537.638	3.746	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)sc2c1CCC2	408618016	IRMXYUIBINJIFA-UHFFFAOYSA-N	530.624	3.875	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)CN(Cc2ccc(Br)cc2)S(C)(=O)=O)CC1	408618751	FOVHOQVXRRCFQR-UHFFFAOYSA-N	514.873	3.521	0	40	KHAB	
Cc1ccc(C(=O)[C@H](C)OC(=O)[C@@H](CC(N)=O)N2C(=O)[C@@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1	408651551	GVNGRKDHOVRPFE-OHYYIZCLSA-N	605.474	3.947	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c1	408712579	VPTNSCCYYIGVDV-LJQANCHMSA-N	561.682	3.915	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@H]1c1ccc(C)cc1	408823927	GXXXQJPXAWYDBO-SKTWIKFTSA-N	503.443	3.931	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)OC)c(Cl)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408836468	RNLZEQSCGICJLO-AGIMELGASA-N	575.470	3.965	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc(I)c1O	409204921	DJJHGDJDPSNJMM-DEDYPNTBSA-N	609.442	3.907	0	40	KHAB	
Cc1c(C)[n+]([O-])c([C@@H](c2ccc(-c3ccccc3C(=O)O)o2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1	524734120	ZDEZYTNYFYKMNV-DEOSSOPVSA-N	556.575	3.543	0	40	KHAB	
COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)CC(=O)N32)cc(OC)c1OC	1870118	FTIAMLCFLBPMCP-ZTOMLWHTSA-N	555.587	3.808	0	40	KHAB	biogenic
Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C	3218082	VEEUARHPJCDZOQ-UHFFFAOYSA-N	525.030	3.893	0	40	KHAB	
COc1ccc(CN(C[C@@H]2CCCO2)[C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)cc1	6409243	GJHUCRLQUHERKQ-BXTSTYNKSA-N	544.656	3.781	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2cc(OC)ccc2OC)sc2c1CCCC2	6599713	LFKTVKJAEHVYRJ-UHFFFAOYSA-N	503.606	3.527	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)cc2)n1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1	6600125	XXVBXXLSVZSKEI-HHHXNRCGSA-N	552.651	3.933	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)cc3)n2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	6973552	XENLTTSLMAHZHT-XRKRLSELSA-N	588.640	3.562	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1	7058995	LGMXMJITJATFAD-QHCPKHFHSA-N	537.642	3.678	0	40	KHAB	
Cc1c(CC(=O)NCCCC(=O)N(C(=O)NC(C)C)C(C)C)c(=O)oc2cc3c(cc12)CCC(C)(C)O3	8879265	BSLKMRGZHQBGFA-UHFFFAOYSA-N	513.635	3.999	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OCC)c3)c(=O)n2[C@H]1c1cccs1	9434864	DSLJDYZAZBJHDE-SQWSFHKJSA-N	519.044	3.921	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(C)cc3C(=O)c3ccccc3)cc2)CC1	11853069	YIOWNMZPYDCHEV-UHFFFAOYSA-N	535.622	3.941	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1	13464732	APKPZXCBQWOKOH-YWEHKCAJSA-N	515.589	3.944	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1OC	13677597	UQEDNZMRQMCUCM-GOSISDBHSA-N	515.459	3.911	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)cc2)cc1	17466208	NFSDYJKEOCQTKX-UHFFFAOYSA-N	577.562	3.632	0	40	KHAB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	20572416	NCWMIZJSSSWXSP-CPBHOCDRSA-N	504.546	3.538	0	40	KHAB	
CCOC(=O)c1cn(Cc2ccc(Cl)cc2)nc1S(=O)(=O)N1CCN(c2cc(C)ccc2C)CC1	96511496	PUXJRTWHJJQFHY-UHFFFAOYSA-N	517.051	3.889	0	40	KHAB	
O=C1N=C(O)[C@]2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C(=O)N1c1ccc(F)cc1	97956761	LZYQCGGBEZLGIB-ABYGYWHVSA-N	528.540	3.911	0	40	KHAB	
CC(=O)c1cccc(N(C(=O)CNS(=O)(=O)c2ccccc2)[C@@H](C(=O)NCc2ccccc2)c2ccco2)c1	100410291	QRBSPWLBSXRWAE-MUUNZHRXSA-N	545.617	3.851	0	40	KHAB	
Cc1ccccc1[C@@H](OC[C@H](O)CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1)c1ccccc1	100901270	PGNYEIFCRDOLDV-ZBLYBZFDSA-N	534.600	3.886	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)CSc1nnc([C@@H](C)N2C(=O)COc3ccccc32)n1C	101068770	DHEXMZZZMBYEDJ-CQSZACIVSA-N	563.421	3.946	0	40	KHAB	
O=C(O)[C@@H]1[C@@H]2C(=O)N([C@@H](c3ccc(Cl)cc3)c3nnnn3C(c3ccccc3)c3ccccc3)C[C@@]23C=C[C@H]1O3	101386712	CXXROTRHFWUWOR-RNIHQVFZSA-N	554.006	3.920	0	40	KHAB	
COC(=O)c1sc(NC(=O)CNc2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)c(C(=O)OC)c1C	103006866	CANWQGKKYLUVOB-UHFFFAOYSA-N	539.566	3.704	0	40	KHAB	
COc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCc1ccc(Cl)cc1Cl	105251492	UMJLEYQNDYTGDA-UHFFFAOYSA-N	545.221	3.828	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCC(N(C)C)CC4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	105498528	LWFNJWAUDJCYES-YVVITCHPSA-N	555.100	3.575	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccc(C)cc2)c1	106006662	RJBKQXQFEHABQA-UHFFFAOYSA-N	539.654	3.565	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c1	222741037	AAAXBYVETBSBST-UHFFFAOYSA-N	538.047	3.683	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	222781023	PYEHDIIFZDOKFY-VJGNERBWSA-N	533.644	3.879	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)s1	222985479	QIOSVNZIABHYQM-UHFFFAOYSA-N	527.049	3.599	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1	223020649	IZMDIJYBVDOHDH-JDXGNMNLSA-N	577.747	3.853	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223098362	MGAAECRDSBVURA-AREMUKBSSA-N	507.656	3.537	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223154214	PHIAIBRSKVPLFQ-MUUNZHRXSA-N	553.700	4.000	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	223269081	LJKHBNCEZJOATN-LJQANCHMSA-N	509.619	3.845	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223278116	MKGSIUIQSPZPRK-FQEVSTJZSA-N	521.655	3.714	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	223484669	VLHDBQLXVWSVCZ-VWLOTQADSA-N	511.619	3.617	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223623078	DPGMCDQXWMCUIC-JOCHJYFZSA-N	524.083	3.691	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224135234	YUWLYKDJAUIETR-INIZCTEOSA-N	542.471	3.686	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224149801	KSDZIRPIGOSBQU-KRWDZBQOSA-N	571.513	3.533	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224341648	JVRXLYCTLCQBLL-AHRSYUTCSA-N	508.446	3.824	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224463764	NYOXYMCCCHHPEU-NRFANRHFSA-N	517.692	3.774	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224997693	RXQXHRWHSWAAOM-LJQANCHMSA-N	554.109	3.847	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225319481	WFCAZHLJNJSYHK-DSNGMDLFSA-N	509.647	3.593	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1	226031113	IUMKMZKHPMBNPN-UHFFFAOYSA-N	536.075	3.695	0	40	KHAB	
CC(C)Cc1cc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)on1	257228998	FWEDUPOKPVDMKT-UHFFFAOYSA-N	517.070	3.992	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260773111	IEOKFDDWBLYWJR-LJQANCHMSA-N	506.068	3.891	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	260887926	CSDPQAUNIDWJAJ-JTHBVZDNSA-N	517.692	3.616	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260924724	AKEHHEWQXLYBER-LJQANCHMSA-N	503.640	3.630	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	260992331	QDWXZYDIBKLSJW-OFVILXPXSA-N	517.692	3.800	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	261050277	ZZFZTOMEWBAEFT-QPPBQGQZSA-N	545.702	3.644	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc(C(=O)OC)c1	408614172	ZJRMBWRLISCZSP-UHFFFAOYSA-N	548.976	3.882	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)Cc2ccccc2)cc1	408635681	HDYSLYCNRVEBKB-UHFFFAOYSA-N	523.655	3.634	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(OC)c4OC)c(=O)n32)cc1	409032074	IDLKOSBKHNCDTG-WLGHQHAYSA-N	522.623	3.603	0	40	KHAB	
Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1C	409355324	BYQRVVIXFQNPBM-UHFFFAOYSA-N	506.401	3.994	0	40	KHAB	
COc1cc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCn1cc(C)cn1	585274910	RHTCCWYNCIAITB-SANMLTNESA-N	502.011	3.575	0	40	KHAB	
CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCn1ccnc1	604405818	RXQMIUBJGJXZHD-CHNYNYQGSA-N	591.709	3.703	0	40	KHAB	biogenic
COc1ccc(-n2nc(C(=O)N3CCN(C)CCCN(C(=O)CC(C)C)c4ccccc4C3)nc2C)cc1	643554378	HPHFELHPLDLTCR-UHFFFAOYSA-N	518.662	3.941	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(I)cc3)cc2)n1	1506201	GPXYZRFNJACULU-UHFFFAOYSA-N	508.341	3.751	0	40	KHAB	
Cc1ccc(Nc2nnc(S[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1	2639745	OHGNONJEMHTUQC-MRXNPFEDSA-N	519.674	3.730	0	40	KHAB	
Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc12	3314636	HCNHLFSJYMGFPE-UHFFFAOYSA-N	524.624	3.975	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)S(=O)(=O)c2cccc3nsnc23)cc1	6239753	XCOAFINSHNBGHV-UHFFFAOYSA-N	522.608	3.941	0	40	KHAB	
COc1cc([C@@H](Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)C(=O)NC[C@H]2CCCO2)cc(OC)c1OC	8685766	FBEFAGBQMWADJQ-ATIYNZHBSA-N	561.701	3.581	0	40	KHAB	
CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@@H]5C4=O)c(C)c3)CC2=O)cc1	9591703	PXEAQMINOWRTGR-JJBARKDQSA-N	502.567	3.888	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1	12481590	URIGAOALNOOUCT-RLWLMLJZSA-N	503.628	3.867	0	40	KHAB	
CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(OCC(=O)Nc3cccc(OC)c3)cc2)c1C	12623657	NFGPJELXDZWVCZ-UHFFFAOYSA-N	508.527	3.874	0	40	KHAB	
CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccncc2)cc1	13031090	YJJWHDRGRIUPJR-HHHXNRCGSA-N	513.602	3.722	0	40	KHAB	
CCOC(=O)c1oc2ccccc2c1COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	97982509	CCZMZQRHFQGBQQ-UHFFFAOYSA-N	529.567	3.525	0	40	KHAB	
O=C(NC1CCCCC1)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1	100285775	BVOFBWJBLYPPQN-LJAQVGFWSA-N	622.773	3.737	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2cccc(C)c2)C(=O)Cn2nnc3ccccc32)cc1	100335360	WEIZQAIOSJZZRQ-VIZCGCQYSA-N	541.652	3.856	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1	100336856	SSFCJBAHSMXMMD-LXFBAYGMSA-N	531.588	3.644	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(CCc1ccc(OC)c(OC)c1)C(=O)Cn1nnc2ccccc21	100355381	CVGGRGRPFDRSET-MUUNZHRXSA-N	544.656	3.961	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1	103042490	RSHLGIKYLPQXKF-QGOAFFKASA-N	569.492	3.642	0	40	KHAB	
O=C(N[C@@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc(Cl)cc1	104209843	HEXYBRJMLVMRGX-TVZGQMOCSA-N	534.296	3.922	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCc3nc4ccccc4[nH]3)c(=O)cc1[C@@H](NC(C)=O)CC2	108447403	HTNBHYVJVSOPRP-JTSKRJEESA-N	585.661	3.856	0	40	KHAB	biogenic
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1)c1ccc2c(c1)OCCO2	112256144	KBPONKPEJBZNHG-UHFFFAOYSA-N	559.666	3.670	0	40	KHAB	
CN(C)S(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1)c1ccccc1F	113516856	SXRMQFKRFYVZHC-JOCHJYFZSA-N	554.644	3.800	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2c1CCCC2	145252632	RUTZLRLMNZOQDK-IYBDPMFKSA-N	506.646	3.854	0	40	KHAB	
CC(C)(C)OC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21	220564494	XQLGBXCTOOARCT-HHHXNRCGSA-N	557.647	3.711	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222536847	XOXRWAQYAIYAIJ-JOCHJYFZSA-N	552.093	3.947	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223239171	VSGTVZKMWKNBDX-AREMUKBSSA-N	507.656	3.537	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223298698	XFTXZYYIHSDOLU-QHCPKHFHSA-N	545.702	3.992	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223672583	HIUGTADPVOQMFT-QHCPKHFHSA-N	533.691	3.502	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223805355	DJANDVNKZOMQPC-OAQYLSRUSA-N	524.083	3.838	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1)c1ccc(Cl)cc1	223985783	HCCPDNONIGYBEF-UHFFFAOYSA-N	556.091	3.809	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224053459	DYNORSUGZQOPSC-QHCPKHFHSA-N	599.535	3.823	0	40	KHAB	
CCc1ccc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(Br)c1	224390749	VHGOYDHPOHQQKW-UHFFFAOYSA-N	525.465	3.760	0	40	KHAB	
COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	224681367	YTRJTYAJKZIBCT-SFHVURJKSA-N	514.600	3.794	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224772627	ZUKHACCHRKMXLU-QFIPXVFZSA-N	517.692	3.883	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	224995773	XVHAAOMTBGKLAE-QHCPKHFHSA-N	567.708	3.984	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	225026187	OFERMRMWRJFLGI-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)cc1Cl	225081727	WLSBRHVZMYXMLL-UHFFFAOYSA-N	534.015	3.903	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	225382898	GMTMHZOTAPBFJA-IBGZPJMESA-N	560.072	3.716	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	225483682	YNZCHTWCXOMWDN-IBGZPJMESA-N	604.523	3.825	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3cccc(CN4CCCC4)c3)Oc3ccccc32)cc1	260886002	CCBXUWLSQXSNHF-HHHXNRCGSA-N	505.640	3.864	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(I)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	408726592	ORDACAYXTBAZPV-IDQDRXHYSA-N	685.334	3.888	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408909453	ULAYIOQKIFHSBY-ZMIGGIFCSA-N	536.650	3.993	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1cccc(OC)c1	408999748	XPFYEVPNGKVKCM-QPWQWLJXSA-N	554.624	3.870	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409040741	UHVFCEVXGZJYAG-LPRAYXGFSA-N	608.454	3.792	0	40	KHAB	
CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409143579	HJLOZAHXHSNCON-HOGKFDNTSA-N	522.026	3.577	0	40	KHAB	
COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCCC1	409153222	LZNUKWRMUYEZNV-DLJDGCESSA-N	684.609	3.968	0	40	KHAB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OC)c(I)c3)C2=O)cc1	409182506	LUTLGEHRWXPFLQ-YVLHZVERSA-N	524.336	3.983	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(I)cc3)C2)cc1Cl	409390720	VMAPOTVHEKKJNB-ZDUSSCGKSA-N	534.803	3.993	0	40	KHAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CCC(=O)NC2(CCCC2)C(=O)N1	643572590	ZPXILVBOTONRJK-NSOVKSMOSA-N	636.765	3.531	0	40	KHAB	
O=C(Nc1cccc(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1)c1ccccc1	826753	QECIONRATSHGAD-UHFFFAOYSA-N	500.960	3.832	0	40	KHAB	
COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)Cc3nnnn3CCc3ccccc3)cc2c1	1373251	VTXWTOCKWCGDNV-UHFFFAOYSA-N	510.598	3.977	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccccc3OC(C)=O)c2=O)=N1	2189407	IJTOJJUJNQGHOR-RISWYLRJSA-N	550.633	3.521	0	40	KHAB	
COC(=O)c1ccc([C@H]2NC(=S)N(c3ccc(F)c(Cl)c3)C(C)=C2C(=O)N2CCOCC2)cc1	3415842	GUQOSJOVKGUPNO-OAQYLSRUSA-N	503.983	3.834	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccc(F)cc1	6600114	YQRKQLWDSKSPRK-HSZRJFAPSA-N	514.577	3.530	0	40	KHAB	
CC[C@H](C(=O)NCc1ccccc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cc(C)ccc1OC	6821227	CKMSBQDERSOSEZ-HSZRJFAPSA-N	516.577	3.924	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	8424422	ILPRIKGUYOUMGN-RQLGBQGVSA-N	510.637	3.537	0	40	KHAB	
COc1ccc(CNC(=O)c2c(O)c3cc(Br)cc(Br)c3[nH]c2=O)cc1OC	9318905	WWIIWBFWLOLMIK-UHFFFAOYSA-N	512.154	3.706	0	40	KHAB	
COc1ccc([C@H]2[C@H](C(C)=O)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC2(CCCCC2)OC3=O)cc1OC	9424853	AKNQNULILKVIEY-CCDWMCETSA-N	518.566	3.896	0	40	KHAB	
C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCCc1ccccc1F	12887790	KYTXMKMPZIKNFJ-VRKGNZAUSA-N	510.569	3.641	0	40	KHAB	biogenic
CCOC(=O)Nc1ccc2c(CN3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)cc(=O)oc2c1	13137250	OMLJYYUDFIIFPM-UHFFFAOYSA-N	513.616	3.991	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1Cl	16678323	FVLFKKFEFFWIKL-UHFFFAOYSA-N	500.448	3.752	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=NN3[C@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O	18024635	WPIIFKRMOLIXKH-KEZOAJOQSA-N	513.937	3.888	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1	20009456	KOMHRHSXUWDDJF-JOCHJYFZSA-N	503.020	3.606	0	40	KHAB	
COc1ccc(OC)c(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)c1	20009761	OGAQJXCGVXUHDF-FQEVSTJZSA-N	504.992	3.894	0	40	KHAB	
Cc1cccc(N2CCN([C@@H](c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1C	20079515	LIUBQWCYOMJBKR-FIPFOOKPSA-N	527.673	3.839	0	40	KHAB	
COc1cccc(N2CCN([C@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1	20083627	LHYBZJCZUBKMOC-RUZDIDTESA-N	501.635	3.807	0	40	KHAB	
COc1cc2c(cc1OC)[C@H](C)N(CC1(Cc3ccc(OC(C)C)cc3)C(=O)N(C)C(=O)N(C)C1=O)CC2	20112199	LTYZWHGFWFFQAO-IBGZPJMESA-N	523.630	3.690	0	40	KHAB	biogenic
COCCn1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	22871855	TYWJUNUMVSKRKJ-SSEXGKCCSA-N	549.679	3.966	0	40	KHAB	
CCN(CC(=O)Nc1ccc(I)cc1)S(=O)(=O)c1ccc(Br)cc1	100047684	FOPVFWMKVVLUEW-UHFFFAOYSA-N	523.190	3.703	0	40	KHAB	
CCc1ccc2c(c1)[C@]1(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@H]31)C(=O)N2	101390504	XAGUWEUGOILZHF-CKXMCULTSA-N	547.615	3.856	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1	101674240	IHDOVVNBQYMCSF-ZGQJUUMOSA-N	552.562	3.651	0	40	KHAB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc4c(c3)C(=O)N(c3ccc(NC(C)=O)cc3)C4=O)C2=O)cc1	103037779	IQDBAZYVCAWJPX-MFKUBSTISA-N	584.610	3.921	0	40	KHAB	
COC(=O)[C@@H]1[C@]2(C)N=c3s/c(=C\c4ccc(-c5ccc(Br)cc5)o4)c(=O)n3[C@@H]3c4ccccc4O[C@]312	105261682	TYTPXBPIOZVXAW-IICXEALCSA-N	563.429	3.676	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Br)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	105501056	JTRULNQQBLJMOF-GSOQPGDSSA-N	571.449	3.688	0	40	KHAB	
COc1cc(C)c(Br)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(Br)c(C)cc2OC)[C@H](C)C1	150527869	JUSNWAWLPGXSHV-OAHLLOKOSA-N	626.389	3.929	0	40	KHAB	
CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(C)ccc3O2)s1	222688782	DMOADJLYVHIUGF-SFHVURJKSA-N	506.631	3.562	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2O1	222750418	WPNCGQDLPMNOIW-NDEPHWFRSA-N	563.676	3.741	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	223510210	IFIKCDIKFROFFE-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	223782370	UJZTXLJMKPEKKY-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224257184	ZHSMVIRWQXBYET-DEOSSOPVSA-N	545.702	3.644	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(I)cc1	224309232	LWSNHQVAOAPGDJ-MRXNPFEDSA-N	512.363	3.999	0	40	KHAB	
CSc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1NC(=O)C(C)C	224423104	ASDQKVUTZASXOT-UHFFFAOYSA-N	555.744	3.535	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224433719	NVIYIYSURQTNIA-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2ccc(Cl)cc2)cc1	224551530	MXNHUBYJEIPVIR-UHFFFAOYSA-N	544.073	3.693	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224665396	XGZKEIOFCCJOEA-SFHVURJKSA-N	539.073	3.568	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224789181	SIXXOXABJXREQK-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
COc1cc(CN(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC	225998505	UARMQMQZNRXILF-UHFFFAOYSA-N	512.628	3.870	0	40	KHAB	
COc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c([S@](=O)CC(=O)N3CCC(C)CC3)o2)cc1	226851232	FMOHRSUVSYPPRN-MGBGTMOVSA-N	502.614	3.549	0	40	KHAB	
O=C(CC1(COc2cccc(Cl)c2)CCN(C(=O)c2ccc3c(c2)OCO3)CC1)N1CCOCC1	257200688	AEMWOJHJZMAUIZ-UHFFFAOYSA-N	500.979	3.619	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c1ccccc1	260768030	VWJQKJVRKPOEGI-JOCHJYFZSA-N	523.655	3.832	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	260792682	MJVMZHJQKRYEHM-OAQYLSRUSA-N	545.702	3.726	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260822011	XBIPVHVJZRPQPX-JOCHJYFZSA-N	529.703	3.944	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	260891800	RDIRZSJFLKSDLQ-HHHXNRCGSA-N	555.672	3.765	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260902205	OOCIPSJVZBNPCY-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1OC	408618855	HHJMBIKRHFLQQP-NTEUORMPSA-N	563.720	3.795	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)cc(C)c1Br	408657307	OZKJDPANWLSKFG-OAHLLOKOSA-N	567.234	3.504	0	40	KHAB	
CCc1cccc(CC)c1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408679586	CREIVZXXHAAHPS-QKYIWSEVSA-N	500.595	3.712	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc(I)c1O	408936783	GADHBNKWYLXEGC-LYFUXTGPSA-N	640.883	3.779	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)sc2c1CCCC2	409133015	ZADMJUUOMIBJPJ-UHFFFAOYSA-N	515.451	3.971	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409169613	QHTCXCPACYSJOH-NAKLGTERSA-N	650.757	3.774	0	40	KHAB	
Cc1ccc(C[C@H]2CCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)C2)nc1	643558782	QVBOSAHPMOOULT-RUZDIDTESA-N	518.702	3.785	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C\c3ccc4c(c3)OCO4)c2=O)=N1	1240006	WFFRYVYJLVFLHK-CBYYHRJHSA-N	513.550	3.742	0	40	KHAB	
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)c3ccc(F)cc3)nc1[C@H]2CC(=O)NC1CC1	3841092	PMIONSMPLAENII-BTMGPYGNSA-N	501.624	3.619	0	40	KHAB	biogenic,in-vitro
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1	6601060	OIUJZIUQEVZSDP-JOCHJYFZSA-N	525.631	3.961	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1	6601304	YAAVQRPOPBVZDN-QFIPXVFZSA-N	525.606	3.809	0	40	KHAB	
NC(=O)c1ccc(-n2nc(C(=O)N3CCCCC3)/c(=N/C(=O)c3nnn(-c4ccc(F)cc4)c3-c3ccccc3)s2)cc1	8770645	JVJFXZHPAUEVCW-IYOYZZHUSA-N	596.648	3.787	0	40	KHAB	
O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12)NCc1ccccc1Cl	9519830	ALVPAXXRMIFFMB-UHFFFAOYSA-N	502.036	3.787	0	40	KHAB	
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](C)C(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12	11867046	FICOEFSSZGPVNT-TWCQOYJRSA-N	532.637	3.729	0	40	KHAB	
Cc1ccc(-c2nnc(Cn3c(=O)c4ccccc4n(Cc4nnc(-c5ccc(C)cc5)o4)c3=O)o2)cc1	15082439	OTRUUKFWZRSDAM-UHFFFAOYSA-N	506.522	3.977	0	40	KHAB	
COc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1	16001153	ILUQVSSPLZCOND-SSUZURRFSA-N	509.518	3.578	0	40	KHAB	
Cc1ccc(NC(=O)NC[C@@H]2COc3ccccc3O2)cc1NC(=O)NC[C@H]1COc2ccccc2O1	16347491	FPAKYAOSUVZRNQ-UXHICEINSA-N	504.543	3.918	0	40	KHAB	
CCOc1ccc(C(=O)c2ccccc2C(=O)NCCNS(=O)(=O)Cc2ccccc2)cc1OCC	32915264	MSRXVPJCBATLQU-UHFFFAOYSA-N	510.612	3.564	0	40	KHAB	
O=C(COC(=O)C1(c2ccccc2F)CCCC1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	33741702	XGKBJJIQBQETHD-UHFFFAOYSA-N	524.614	3.867	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	59444195	RTHNUBSYOPNJGR-UHFFFAOYSA-N	512.584	3.710	0	40	KHAB	
Cc1ccc(CN(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	59837595	YVHUPDRASYNISS-UHFFFAOYSA-N	555.722	3.595	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1	60015873	UWLSPRVUSXEJAU-UHFFFAOYSA-N	564.085	3.967	0	40	KHAB	
O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	60060101	AIIUEJGERUOQOM-UHFFFAOYSA-N	602.492	3.874	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	60060711	JWRVCYBGRUVYTL-LJQANCHMSA-N	561.682	3.967	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1C	100083601	YHOVWELWEQLUFZ-UHFFFAOYSA-N	528.558	3.916	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCc2cccc(C)c2)C(=O)Cn2nnc3ccccc32)c1	100337904	ZMTKEMGOTFNTST-FREGXXQWSA-N	541.652	3.856	0	40	KHAB	
CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1	101467587	PXEAQMINOWRTGR-BITLHWQFSA-N	502.567	3.888	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccc(NC(C)=O)cc3)c(=O)cc1[C@@H](NC(C)=O)CC2	108449538	PFKBPQJXJHUKLJ-DEOSSOPVSA-N	574.634	3.872	0	40	KHAB	biogenic
NC(=O)c1ccccc1NC(=S)NC(=O)c1cc(I)cc(I)c1Br	150557267	JLWNWYWXYMSVNB-UHFFFAOYSA-N	630.043	3.884	0	40	KHAB	
CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3OCC)c(OC)c2)C1=O	205693122	HVRLLYMFPBXDML-FYJGNVAPSA-N	514.556	3.711	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222654981	UGPHPEXKIRBSIP-QFIPXVFZSA-N	565.692	3.985	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222818577	QKOJACVZGVKNAR-JOCHJYFZSA-N	554.507	3.556	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)NCCSc1nc(-c2ccccc2)n[nH]1	222828015	GLMPCQSKIPTBDF-UHFFFAOYSA-N	536.079	3.633	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223009546	SPIOXYKRAOERMX-NDEPHWFRSA-N	535.710	3.861	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223088861	PZSATXPHBRZEHF-FQEVSTJZSA-N	533.691	3.582	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223419966	XLJGCZGIIASRSX-HXUWFJFHSA-N	512.047	3.967	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223891618	QVYRWNAHJQVJFF-QGZVFWFLSA-N	514.475	3.930	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224170876	YPMRGRFGVQOQRP-RUZDIDTESA-N	515.676	3.636	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224339631	NFFANDYUWNALAY-QFIPXVFZSA-N	523.099	3.513	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)c1	224364125	SJMDHTGFQVWOHX-UHFFFAOYSA-N	631.773	3.577	0	40	KHAB	
CC[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224580131	NNQOPYZXXWJXMT-QFIPXVFZSA-N	514.475	3.687	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	224613847	KRRCXPHBAUZVGD-SANMLTNESA-N	567.708	3.885	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224650749	KAQZGSZUJZKMIA-NRFANRHFSA-N	571.671	3.982	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225383387	KQNZTDNVAWKMGX-XMMPIXPASA-N	517.692	3.918	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	225425183	XRHDMDPFVLGZBF-LJQANCHMSA-N	515.582	3.632	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225569242	ZZIOHYYQVSBWPX-MUUNZHRXSA-N	551.709	3.936	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225608005	HKSROFFJSUYSTO-XMMPIXPASA-N	544.073	3.501	0	40	KHAB	
Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(-n2cnnc2)c1C	225682007	NMRZIWQTQLGVQI-LOSJGSFVSA-N	500.632	3.713	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	226001155	WJPXZNZNHCNXJI-DEOSSOPVSA-N	529.014	3.807	0	40	KHAB	
Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CN(Cc3cnc(N4CCCCC4)nc3)CCO2)cc(C)c1Cl	257260682	LDXDJAUALXASCG-PMERELPUSA-N	572.150	3.761	0	40	KHAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)N(c1ccccc1)S(C)(=O)=O	408544548	HNPOMDBNDBCKIK-MRXNPFEDSA-N	508.021	3.934	0	40	KHAB	
O=C(COc1ccc(N2C[C@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1)Nc1ccc(Cl)c(Cl)c1	408573036	BCXAHCPLFUKZFD-DNVCBOLYSA-N	506.386	3.659	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1	408638961	DPACJGNPXSHSKB-GBWAXLIHSA-N	547.405	3.965	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1	408653057	HMFFBWFHMWXFNJ-KRWDZBQOSA-N	550.395	3.626	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)ccc1Br	408678179	BKODEYHOTRNAKX-ZYNNUQKQSA-N	509.356	3.865	0	40	KHAB	
CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Br)cc4)c3)C(=O)[C@H]21	408684082	JKMJTLOBTVTQFI-SFPRVHAESA-N	509.356	3.946	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408690841	WWSAXATXDLSZKZ-DSVANHEQSA-N	546.620	3.768	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(I)c3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC	408727787	XGEPIAVCFHPYJI-ZAFGODJCSA-N	685.334	3.888	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408824075	PGQULIAMSPWSOG-XSZPGNIMSA-N	522.623	3.690	0	40	KHAB	
COc1ccc(CCNC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1OC	409003753	KSXCQZVLZJVWJF-UHFFFAOYSA-N	503.020	3.907	0	40	KHAB	
COc1ccc(C)cc1NC(=O)CSc1nnc(CNC(=O)COc2cc(C)ccc2C(C)C)n1C	409155096	BOTIPTDYLKSGLI-UHFFFAOYSA-N	511.648	3.990	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c2=O)=N1	409160046	SEHMVKALMMFFFF-URFJJRPFSA-N	633.767	3.987	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409271884	DRHFIFYCQKDJLB-JRXNCPAPSA-N	578.672	3.658	0	40	KHAB	
O=C(O[C@@H]1C(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	409298366	ZFNDSJDNXTVIJA-BGYRXZFFSA-N	541.297	3.616	0	40	KHAB	
Cc1cc(I)cc(C)c1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2)n1C	409358244	KVGPILUFTYXGRH-UHFFFAOYSA-N	535.411	3.949	0	40	KHAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OCCn1cc(C)cn1	585281215	GYTAFDZPURGKJI-XCZPVHLTSA-N	530.065	3.926	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cnc(N3CCC(C)CC3)nc2C)Cc2ccccc21	643554224	CTNOVHOKHUYWFD-UHFFFAOYSA-N	536.721	3.757	0	40	KHAB	
CC(C)NCCOc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	2037879866	UYYBJLLLSWVROK-UIOOFZCWSA-N	568.070	3.576	0	40	KHAB	
COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(I)cc2)cc(OC)c1OC	645528	DGPCMSAKYWQUDD-GOSISDBHSA-N	539.395	3.749	0	40	KHAB	
COc1ccc(CCN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2Cc2ccco2)cc1OC	1373175	IKZSUTPSYLRBBT-UHFFFAOYSA-N	514.586	3.726	0	40	KHAB	
CCC(C)(C)n1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O	1373612	GSYWRHSRGBEJMG-UHFFFAOYSA-N	506.607	3.888	0	40	KHAB	
COc1ccc(-n2c(=O)c3c4c(sc3n3c(S[C@@H](C)C(=O)N5CCOCC5)nnc23)CO[C@H](C(C)C)C4)cc1	1899901	SPYNTOLYPVDVAF-JXFKEZNVSA-N	569.709	3.540	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1OC	2938185	KKJMMFAJOVUXCY-JOCHJYFZSA-N	547.471	3.715	0	40	KHAB	
COc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	6239916	YVQRSTYYIKYVNN-UHFFFAOYSA-N	510.543	3.838	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCN(c3ccc(F)cc3)CC2)cc1	6410108	DBDIZMSYSXMTNG-MUUNZHRXSA-N	539.615	3.931	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1	6601538	ITVKWMPXJBDOSE-OAQYLSRUSA-N	509.632	3.834	0	40	KHAB	
Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3nc(SCC(=O)N4CCOCC4)sc3c2)n1C	8437063	FGJAFYWHVPGJNR-UHFFFAOYSA-N	584.749	3.994	0	40	KHAB	
Cc1nc(-c2ccc(C(F)(F)F)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CSCC(=O)O)n1	8623180	CMGUDOBZGDFDNG-UHOSZYNNSA-N	508.566	3.583	0	40	KHAB	biogenic,in-vitro
CC(C)[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)CN1C(=O)C(=O)c2ccccc21	8712807	MFZMNRKZOQZBGT-SANMLTNESA-N	513.550	3.637	0	40	KHAB	
CCOC(=O)[C@@](NC(=O)N(C1=NC[C@H](C)S1)c1cccc(C)n1)(OCC(F)(F)F)C(F)(F)F	9335063	BYCCAQUCHNPCLX-APPDUMDISA-N	502.437	3.798	0	40	KHAB	
O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)N1CCN(c2ccccc2F)CC1	9831564	JYIMMOUSIXSNFE-UHFFFAOYSA-N	524.600	3.707	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)o1	12475526	VHXDUOFDSMQZCD-AREMUKBSSA-N	501.543	3.895	0	40	KHAB	
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	19795998	CIWBQSYVNNPZIQ-VRGVDASMSA-N	504.595	3.818	0	40	KHAB	in-vitro
COc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	20483531	FQEIEYMDXSHZTJ-QGZVFWFLSA-N	502.564	3.924	0	40	KHAB	
COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	22535676	ZSQZPUKWQCSKCL-KRWDZBQOSA-N	502.564	3.924	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)S(C)(=O)=O)cc1Cl	59886557	YORCZSFIXHMIEW-UHFFFAOYSA-N	568.073	3.871	0	40	KHAB	
CCCCN1C(=O)c2ccc(C(=O)NCCN3C(=O)S/C(=C/c4ccc(OC)cc4)C3=O)cc2C1=O	97675915	DYEVSIQVPGCMKP-KGENOOAVSA-N	507.568	3.558	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2-c2ccccc2OC)cc1	97985072	YOWAUVFYYZZYEV-UHFFFAOYSA-N	636.756	3.730	0	40	KHAB	
CCCOC(=O)c1c(NC(=S)N2CCN(c3ncc4c(=O)c(C(=O)O)cn(CC)c4n3)CC2)sc2c1CC[C@@H](C)C2	98008170	KOEYSCYLDVVSGU-MRXNPFEDSA-N	598.751	3.782	0	40	KHAB	
Cc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCCN2CCOCC2)cc1	100897066	IWGRBLZQPNJIMU-DQSJHHFOSA-N	542.727	3.501	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC	101516178	LPNCWRLUEWRHPM-KEQCBNTKSA-N	530.650	3.602	0	40	KHAB	
Cc1ccccc1Nc1nc(N)nc(CN(Cc2nc(N)nc(Nc3ccccc3C)n2)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)n1	102852594	XSJGPXKSPNMPEX-FQEVSTJZSA-N	626.751	3.736	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(F)cc1	112236728	MHYBSWVELGYASR-UHFFFAOYSA-N	523.583	3.951	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222640537	OHVXLQFAUAECKD-QGZVFWFLSA-N	524.481	3.547	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222777853	GZDLCERUWJGXOK-NDEPHWFRSA-N	586.705	3.990	0	40	KHAB	
COCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223079116	JFAKHXAWSAMSHH-PMERELPUSA-N	644.190	3.533	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223818472	HFNACUNIEQXGIR-QGZVFWFLSA-N	510.031	3.721	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223899152	HINDUKPPTZRFMH-MRXNPFEDSA-N	514.475	3.875	0	40	KHAB	
Cc1cccc(OCCNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c1C	223924990	WBVMBXNJGLIDPV-UHFFFAOYSA-N	507.656	3.619	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223947445	RHXMMWDIRHLGJC-SFHVURJKSA-N	538.508	3.721	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223986536	BAUMOAXSMQKJIR-JOCHJYFZSA-N	613.733	3.860	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224254692	CTVWPQLOILAFAG-KRWDZBQOSA-N	514.475	3.949	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224327902	RBAZDTCTMDUTFK-KRWDZBQOSA-N	574.527	3.966	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	224532543	JWDLONSGNRDTHH-XMMPIXPASA-N	511.644	3.558	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224623816	VKTGDHLEQVNSRG-INIZCTEOSA-N	544.899	3.810	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224727100	FXSPSIAKHLBJDZ-QHCPKHFHSA-N	565.692	3.905	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225362521	CERMKRLIHSKLIN-AREMUKBSSA-N	529.703	3.760	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	225417739	ULQYRWDJIURBGU-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225440186	PCEFCGGPCQWJBC-HSZRJFAPSA-N	552.535	3.900	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225486952	DEPNOYSYZRJKHT-INIZCTEOSA-N	574.925	3.821	0	40	KHAB	
COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	225871256	DKMQKRCOHLUPMM-UHFFFAOYSA-N	503.440	3.823	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	260720422	GTWPKDHVHCYQLN-HXUWFJFHSA-N	538.110	3.879	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260766375	GQGKBKHLFGLMCK-LJQANCHMSA-N	536.094	3.899	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(C)cc3C)Oc3cc(C)ccc32)cc1	260841652	BGFHAYWJKDICFO-AREMUKBSSA-N	510.612	3.772	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	261049456	ZVEHDVDCQHVQJG-RTWAWAEBSA-N	517.692	3.917	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)CC1=O	408648555	YOLBYLSRVKJTRQ-MUDIRDRYSA-N	532.980	3.865	0	40	KHAB	
CN(Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1)S(C)(=O)=O	408706067	UQEWCXLLDHXNMM-UHFFFAOYSA-N	582.498	3.659	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	408714483	RTKQGJXEYIAOGX-HHHXNRCGSA-N	569.705	3.987	0	40	KHAB	
CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3c(OC)ccc4ccccc34)c(=O)n21	408972927	XANXEIWLEXGXPK-RYOBIWAXSA-N	588.682	3.994	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(OC)c3O)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409032708	MRYWXOHMEUDRHB-XOBACGFXSA-N	664.518	3.913	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCC)c(OC)c4)c(=O)n32)cc1	409034725	QVLMJEVONWUKPF-MKWGYRPRSA-N	536.650	3.993	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409158799	XZEBUTZRBAISKP-ZBVAGJKESA-N	692.794	3.766	0	40	KHAB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1OC	409162133	RUKPJMZFJZMBNR-WSDLNYQXSA-N	620.478	3.521	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc1OC	409195991	LZRWOXDFJKDWQZ-PFSWGADMSA-N	530.393	3.778	0	40	KHAB	
COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1Br	409205716	FHKWLKKNKDAYSA-GIJQJNRQSA-N	505.346	3.904	0	40	KHAB	
COCCCN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O	409249744	LFHNDNUXEGPZBT-YRNVUSSQSA-N	545.136	3.674	0	40	KHAB	
CCc1ccc(NC(=O)COc2c(I)cc(C(=S)N3CCN(C)CC3)cc2OC)cc1	409263206	IHDCNUBGPJGFRF-UHFFFAOYSA-N	553.466	3.803	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@@H]1c1cccc(OC)c1	409273271	JOIVFKYGQPYTJW-POEBIKTISA-N	548.646	3.650	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1OCC	409355243	JTBKNSMLZGNPMS-JLPGSUDCSA-N	569.636	3.539	0	40	KHAB	
O=S1(=O)C[C@H](NCc2ccccc2)[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)C1	575422104	MHIZATJQUMSWII-NSOVKSMOSA-N	520.676	3.986	0	40	KHAB	
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@@]23N=C(C2CC2)N[C@@]13O	1777699063	KAEUWSZLWVZGMK-GAFFYMCOSA-N	556.615	3.883	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1	645916	WTAUZFIVQZNMRB-UHFFFAOYSA-N	533.956	3.855	0	40	KHAB	
Cc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1	891243	OUBSUWHRNPCDEU-UHFFFAOYSA-N	508.644	3.529	0	40	KHAB	
O=C(N[C@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1cccc(Cl)c1	2137007	YKPQTAISBXOAFQ-PTAUBWNISA-N	534.296	3.922	0	40	KHAB	biogenic
O=C(CSc1ncnc2sc(-c3ccccc3)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1	2656787	CFMGHVDBOMVWKP-UHFFFAOYSA-N	510.666	3.984	0	40	KHAB	
COc1cccc(CNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(N5CCOCC5)cc4c3=O)cc2)c1	2976109	CQQLAHXMQBYCJX-UHFFFAOYSA-N	516.623	3.883	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1	6601376	QHBOBFSMRNQXAB-NRFANRHFSA-N	501.653	3.511	0	40	KHAB	
CCC1(c2ccccc2)C(=O)N(C(=O)c2ccc(OC)cc2)C(=O)N(C(=O)c2ccc(OC)cc2)C1=O	8431004	WRFBHMLDYOETSG-UHFFFAOYSA-N	500.507	3.823	0	40	KHAB	
CCSc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(OC)cc2)s1	9382793	UGEZXXDDXBJCII-UHFFFAOYSA-N	501.663	3.900	0	40	KHAB	
Cc1ccc(CN2C(=O)N=C(O)[C@@]3(Cc4c(nc5ccccn5c4=O)N4CCc5ccccc5[C@@H]43)C2=O)cc1	9446319	KYTREBDKEQELLN-HLADLETHSA-N	519.561	3.768	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1OC	13029595	RLYRUCAVTUYTQX-DWACAAAGSA-N	535.645	3.646	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)Cc2ccc(Cl)c(Cl)c2)c(C)c1	14414904	GMQITMOCZGJONM-UHFFFAOYSA-N	526.486	3.833	0	40	KHAB	
COc1cccc(NC(=O)N2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCc4c(C)noc4C)cc3)C2)c1	15672102	HIDSQGMDAXSDAN-JWQCQUIFSA-N	508.575	3.666	0	40	KHAB	biogenic,in-vitro
O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1cccc(S(=O)(=O)N2CCCC2)c1	16035563	WEGRKYJKMMANOE-WDXRGRCHSA-N	525.465	3.687	0	40	KHAB	
COc1cc(C(=O)/N=c2\sn(-c3ccc(Cl)cc3)nc2C(=O)N2CCCCC2)cc(OC)c1OC	16957103	YLHKEZPGQVECFW-RWEWTDSWSA-N	517.007	3.980	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1	19941362	YHMZUWCTCLYHJX-MUUNZHRXSA-N	521.625	3.792	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	20106291	CFWFRWHRIZNLRG-NRFANRHFSA-N	523.036	3.719	0	40	KHAB	
O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2cccc(F)c2)N1CCCN1CCOCC1	20308276	RTIKTKWCEDITCE-NRFANRHFSA-N	501.352	3.962	0	40	KHAB	
CC(C)CCNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O	35377659	KHCSBXLVJQWUAJ-UHFFFAOYSA-N	517.001	3.927	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1OC	59929397	GOZWXAULXZTGFU-DEOSSOPVSA-N	558.100	3.904	0	40	KHAB	
Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@H](C(=O)O)[C@H](C)O)C(=O)N32)cc1	70706486	XRYREAYTBCMORS-KTIISADKSA-N	552.587	3.523	0	40	KHAB	biogenic
Cc1c(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc4c(C)cc(=O)n5c4c(c3C)CCC5)CC2)cc2c(C)cc(=O)n3c2c1CCC3	98009036	BTKCUNXAWFEYBT-UHFFFAOYSA-N	650.823	3.528	0	40	KHAB	
CC[C@H](c1nnnn1Cc1ccc(OC)cc1)N(CCCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O	100390184	GDYNYAUTOUMBIT-MUUNZHRXSA-N	545.688	3.556	0	40	KHAB	
C[C@@H](OC(=O)c1cc(-c2ccccn2)nc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	102975508	UAWUKKOPWSFZNZ-LJQANCHMSA-N	546.605	3.502	0	40	KHAB	
CCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)n1CC	108263582	QRKOTMGOSYPAJA-WYMLVPIESA-N	525.631	3.774	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222509313	GUVYBSQLWAPPHS-DEOSSOPVSA-N	532.037	3.631	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1	222589983	WGFNACAOZANEBN-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	222610232	JVZFIYXWTPMKTQ-RUZDIDTESA-N	588.524	3.610	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222684595	LMLGHGFSTRCTRX-FQEVSTJZSA-N	558.484	3.820	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223173481	YHQOJQSQTGVOPZ-XMMPIXPASA-N	517.692	3.964	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223241369	OXRVAQDUCMOJRO-MHZLTWQESA-N	537.682	3.546	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)no1	223411604	XTRDXTDHNCDMLE-UHFFFAOYSA-N	500.621	3.542	0	40	KHAB	
CSc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C(C)C)cc3)no2)cc1C(=O)N1CCOCC1	223610717	XRWJCFQDOIIXKT-UHFFFAOYSA-N	516.645	3.533	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223705286	BSZCGKZNTKIIPR-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224254896	GZXAOSREKIGAFP-QGZVFWFLSA-N	514.475	3.949	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	224586660	KHNDKDQAWCMVGD-MUUNZHRXSA-N	551.709	3.936	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccccc1C(=O)c1ccccc1	224920569	QYCRNFILLZCTLM-UHFFFAOYSA-N	508.596	3.518	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224967468	MNJFBDPMUYGFHD-FQEVSTJZSA-N	543.686	3.530	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225711662	FOUIVTAXIITUIZ-AREMUKBSSA-N	565.692	3.985	0	40	KHAB	
COc1ccc(N(CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	226012339	XWUXJVZLUGLMDR-UHFFFAOYSA-N	583.692	3.601	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	226018534	OBMGXWPISUIVSU-QHCPKHFHSA-N	532.977	3.637	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260757914	CQPXFPDDBOWYND-OAQYLSRUSA-N	515.676	3.718	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260775464	HMEUCGZRNDICGM-OAQYLSRUSA-N	527.687	3.830	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3cc(OC)ccc3OC)Oc3cc(C)ccc32)cc1	260845639	VJLNBAILPRHSAR-WXTAPIANSA-N	526.611	3.855	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	260877890	HFUYTDORXNUUTG-OALUTQOASA-N	538.508	3.856	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	260990412	PWXLQEXHOLZRQM-UXHICEINSA-N	521.655	3.713	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	261050203	LUBHFGTVCOLOGK-MOPGFXCFSA-N	509.619	3.843	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)Cc3ccc(OC)cc3)n2CC)c1	408596193	PVCCWMKAYMBPCX-QGZVFWFLSA-N	525.631	3.634	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(I)cc1	408605091	MNWWCXATOKDEEJ-UHFFFAOYSA-N	514.385	3.873	0	40	KHAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)c(Cl)c1	408635503	CLCNYALMMRKHFP-UHFFFAOYSA-N	504.992	3.861	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408820894	AFTBPTIROYHSOW-CMYPOMNDSA-N	605.894	3.986	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	408854011	VMFIZIRIDBAUMD-GJFKPFFXSA-N	506.624	3.903	0	40	KHAB	
CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1	408907709	CETGPTRAFJIBRM-NVINZXKXSA-N	574.680	3.939	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)O	408977398	IRJGPDCJAUAULU-DRBQYUEGSA-N	629.691	3.753	0	40	KHAB	
C[C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	409025531	WRROSFWHMKEMFX-OAQYLSRUSA-N	537.638	3.707	0	40	KHAB	
CCOC(=O)Cn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21	409106229	MZXAKUVAARSWKU-MFISQUFLSA-N	586.714	3.630	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1cccc(OC)c1	409144407	JTWMJJCPAATXHK-LSFVIGSVSA-N	565.651	3.681	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1cccs1	409155749	MSPWQLFQBWOKQA-PTEVRWOPSA-N	638.771	3.811	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)ccc1OCC(=O)OC	409172119	HXSLDGCOZDJEOQ-VXLYETTFSA-N	504.948	3.966	0	40	KHAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)OC)c(I)c2)C1=O	409244096	XPBPUZOGCWDQGC-VCHYOVAHSA-N	689.244	3.541	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(Br)cc1OCC(=O)O	409380573	NTDQFDQAMBLMEP-FBHDLOMBSA-N	575.437	3.932	0	40	KHAB	
Cc1cc(C)n(CC(=O)N2CCCCOc3ccc(Cl)cc3C(=O)N(C)[C@@H](C)C(=O)N(C)CCCC2)n1	643558236	ARBVQGMQEFRIEY-NRFANRHFSA-N	532.085	3.554	0	40	KHAB	
O=C1N[C@H]2CCN(C(=O)CCOc3ccc(F)cc3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037957013	IQDNHUGKWUHSCU-QUFBTCJSSA-N	577.697	3.802	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)sc2c1CCN(CC)C2	3007042	YNOONCIIKFWUPP-KRWDZBQOSA-N	519.689	3.976	0	40	KHAB	
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)Nc1cc(C(F)(F)F)ccc1Cl	3228527	KVYZZRATSLMMSI-UHFFFAOYSA-N	541.331	3.829	0	40	KHAB	
Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)N4CCN(c5ccccc5)CC4)nnc23)cc1	3335707	DJCZLAZSXPXRLL-UHFFFAOYSA-N	524.650	3.842	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(S(=O)(=O)Cc3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2	5640757	KSNDMXLJXRUZJT-QFIPXVFZSA-N	523.607	3.837	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(Cc1ccccc1OC)C(=O)c1snc(C(N)=O)c1N	6462220	CDYMEQDEURENHR-QFIPXVFZSA-N	539.658	3.530	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)cc2)n1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1	6600050	XXVBXXLSVZSKEI-MHZLTWQESA-N	552.651	3.933	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(OC)c2)cc1	7059921	GGEDFEJNCUNMKQ-XMMPIXPASA-N	545.621	3.546	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(=O)OC)c1	13023525	PUBWVVJMDAKGID-RUZDIDTESA-N	514.586	3.692	0	40	KHAB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C2=O	13128338	GCKGQHHRBALTBL-KWMCUTETSA-N	523.634	3.788	0	40	KHAB	
O=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1cccc(Br)c1	16386159	VIJNTMVPOCHFPS-UHFFFAOYSA-N	505.131	3.879	0	40	KHAB	
COc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1	19940415	AESZXAFVJQGJSR-MHZLTWQESA-N	525.588	3.622	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)NC2CCCCC2)C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)c1	19941258	KMWFFXHKWOYEON-PGUFJCEWSA-N	501.624	3.612	0	40	KHAB	
CCCCNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(OC)cc3)N2C1=O	20642739	JINABEIPOZNSDM-OAQYLSRUSA-N	507.616	3.722	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	59844851	IXZBPMMPVHRYFS-UHFFFAOYSA-N	531.631	3.834	0	40	KHAB	
COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)N32)c1	70706925	UBFAOJIJLQJPFD-CRRLPVGBSA-N	596.596	3.707	0	40	KHAB	biogenic
O=C(NN1C(=O)c2ccc(Oc3cccc(Oc4ccc5c(c4)C(=O)N(NC(=O)c4ccncc4)C5=O)c3)cc2C1=O)c1ccncc1	97994478	ARDBJNFDCZVTAF-UHFFFAOYSA-N	640.568	3.943	0	40	KHAB	
CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@@H]2ON=C([C@]3(C)NC(=O)N(c4ccc(Cl)cc4Cl)N3)[C@H]2C1=O	100913200	UOIZHPBMVCRLQB-LRDNONRASA-N	592.749	3.602	0	40	KHAB	
CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(I)cc2)CC1	105316349	TYCBTAQKKOOJAB-UHFFFAOYSA-N	536.439	3.723	0	40	KHAB	
COc1ccc2nc(C)c3c(c2c1)C(=O)N(CCCN1CCN(CCCN2C(=O)c4c(C)nc5ccc(OC)cc5c4C2=O)CC1)C3=O	150403676	MHAFSPWYCFDQMP-UHFFFAOYSA-N	650.736	3.707	0	40	KHAB	
Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccc(Cl)cc1Cl)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O	217662251	NXKWLMKNJFUVHM-UYIYHOFSSA-N	526.380	3.542	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1	222447783	FSFSEVAJGYJZLA-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222531098	RSIBBEQTQXHTOQ-SANMLTNESA-N	525.646	3.758	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222641332	BFFFTZKUQGKMGZ-QGZVFWFLSA-N	513.582	3.803	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)cc2)cc1	222698428	IVIWABCORPWVAA-LJAQVGFWSA-N	587.654	3.985	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222772036	MAZCQVJLWXVSOF-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCCNc2ccnc3cc(Cl)ccc23)c(C)c1	222819547	LEFWSDZPDHETND-UHFFFAOYSA-N	505.040	3.834	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222941973	XIFIPUJHERWWAM-QHCPKHFHSA-N	505.656	3.746	0	40	KHAB	
COCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223037286	PGPWVUXGMFJMHV-PMERELPUSA-N	577.747	3.853	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223039445	GTNIOCNYPOKYFL-IBGZPJMESA-N	500.448	3.621	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223160696	VRWBFUOSGQPOSZ-RTBURBONSA-N	538.508	3.856	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223718509	CILPABDTIKWVOY-RUZDIDTESA-N	517.692	3.883	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1	223765407	WEGVXFOLMRGOBT-HHHXNRCGSA-N	506.599	3.867	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCC1	223787504	UTNRKQBLZJHURQ-QFIPXVFZSA-N	557.713	3.789	0	40	KHAB	
C[C@H](NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1	223851411	CLCRQHUECANHEK-KRWDZBQOSA-N	504.605	3.686	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223991735	JVFQUPARMREYER-MHZLTWQESA-N	521.683	3.927	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	224358661	TWRXLBSBNPWELQ-RUZDIDTESA-N	571.671	3.982	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224646770	PKKIOIJPOCOVOU-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	224652284	GIFNLQHKFSCFOP-SFHVURJKSA-N	552.093	3.599	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224661513	QLVZKYZYEHHMFC-OAQYLSRUSA-N	569.655	3.734	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224679797	RVMVVVSUBYHNKZ-JOCHJYFZSA-N	554.109	3.703	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224861081	XTTLKDIDQJTPAN-XMMPIXPASA-N	554.068	3.649	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)[C@@H]3CCCN(S(=O)(=O)CCCc4ccccc4)C3)s2)cc1	224930566	MAMWDUUVKBAALZ-HXUWFJFHSA-N	500.646	3.827	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	225042135	YCQYKUHKVXTMAX-QHCPKHFHSA-N	507.656	3.868	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225105857	BJODNDYKURWJIC-RTBURBONSA-N	538.508	3.856	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225545416	XGSLLRLBHPPXNQ-HNNXBMFYSA-N	518.438	3.840	0	40	KHAB	
C[C@H]1Cc2cc(Br)ccc2N1C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1	226020756	OJTWKCPNAWSGOE-LBPRGKRZSA-N	502.228	3.810	0	40	KHAB	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	230494266	PNYHBAKBBQCIDX-FWIWLVIWSA-N	842.025	3.563	0	40	KHAB	in-vitro
Cc1cc(OCC2(CC(=O)N3CCN(C)CC3)CCN(S(=O)(=O)c3ccccc3F)CC2)ccc1Cl	257252513	JVARLAYLZBWQTC-UHFFFAOYSA-N	538.085	3.802	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	260871206	AXEJPTCLSSXDED-MJGOQNOKSA-N	524.083	3.755	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260936366	YMCZTXBCASKBPT-RUZDIDTESA-N	517.692	3.603	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261046896	ZJNGILOQHHWGKK-XXBNENTESA-N	523.099	3.675	0	40	KHAB	
COc1cc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c(OC)cc1Cl	408589513	FYRJXNVFCZEXPA-UHFFFAOYSA-N	504.992	3.896	0	40	KHAB	
O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NCc1cccnc1	408619632	HXOKRWXHVVOTBE-UHFFFAOYSA-N	518.570	3.985	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1	408643247	QUFZDOCTOWDYOL-FJSPMQPASA-N	523.383	3.943	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	408679564	CQDOEXRIGGBOFL-WWLNLUSPSA-N	509.356	3.865	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)CC1	408701104	RLEJQNJFCUTFIT-UHFFFAOYSA-N	515.676	3.577	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)cc3O)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408821415	HCLSNNHOYSFWOP-YLVTVWEBSA-N	573.465	3.759	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccccc1OC(C)C	408825972	KGDMTPDFEHPDSJ-LFDDYCMJSA-N	558.660	3.576	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC	408988317	QKRLJXBKXVPTDE-VJUHFWBYSA-N	598.677	3.886	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc(OCC)cc1	409008306	VOXLYWLESOSEAI-RISWYLRJSA-N	602.621	3.853	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409140592	JWAAUNPIZMGCCX-BHUPMCRJSA-N	593.661	3.790	0	40	KHAB	
C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccccc1	409242849	PIUCETKTTVFHGB-JOCHJYFZSA-N	535.666	3.732	0	40	KHAB	
Cc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1	618257536	ZFTIOYQSQOTMCN-UHFFFAOYSA-N	562.662	3.937	0	40	KHAB	
COc1cccc([C@@H]2[C@@H](C(C)C)CN(C(C)=O)C[C@H](OC)[C@@H](O)[C@@H](O)COCCCCN2C(=O)CN2CCC(c3ccncc3)CC2)c1	643585066	OLUHSVYAPPMTLE-SFLZAQIHSA-N	668.876	3.507	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)Nc3cccc(C(=O)N4CCN(c5ccccc5C)CC4)c3)CC2=O)cc1	2065173654	OXNZFKPNKDPKGZ-HSZRJFAPSA-N	512.610	3.958	0	40	KHAB	
CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2cccn2C)cc1	922750	HFUQOOWSRHARIK-MUUNZHRXSA-N	527.629	3.952	0	40	KHAB	
O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12	3365579	AQUVKOJPFAVULP-UHFFFAOYSA-N	509.628	3.806	0	40	KHAB	
CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1nc(-c2ccccc2Cl)cs1	3442032	KVEKYUXSZLWFBI-QFIPXVFZSA-N	563.101	3.878	0	40	KHAB	
Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)OCC(=O)Nc2ccc(C)cc2C)C3=O)c(C)c1	6166149	KUGMLFUXHRZNMT-OAQYLSRUSA-N	585.613	3.882	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCc1ccccc1)c1ccc(OC)cc1	6631418	RWADUEZTRRXPSK-VWLOTQADSA-N	559.648	3.936	0	40	KHAB	
CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N(C)CC(=O)Nc1ccccc1Cl	13018823	NOIMLFJDHBBZHO-UZUQRXQVSA-N	503.983	3.621	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)c1	13591820	OFGAUJZCTPUCFP-CPBHOCDRSA-N	506.562	3.653	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)CC1	22246545	XGGFRMVGHVVILG-VWLOTQADSA-N	521.683	3.859	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1C	22247408	MAOWAWBBDHAWCN-HHHXNRCGSA-N	521.683	3.628	0	40	KHAB	
C[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1	22361611	VCVNDQCOCSZANY-KRWDZBQOSA-N	507.033	3.816	0	40	KHAB	
CS(=O)(=O)N1C[C@H](C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)Oc2ccc(Cl)cc21	38858083	DVUYNXJJEWKIMJ-RUZDIDTESA-N	526.058	3.801	0	40	KHAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	59838679	DLRQDWCKWKQSGF-UHFFFAOYSA-N	555.722	3.732	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cccc(Cl)c1Cl	59924424	BEWXOSNPQDJXOJ-UHFFFAOYSA-N	529.427	3.594	0	40	KHAB	
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C	97954434	OQJYFRXZUDHKGP-NXCFDTQHSA-N	524.533	3.699	0	40	KHAB	
CCOc1ccc(Cn2c(SCC(=O)N3c4ccc(C)cc4[C@@H]4CN(C)CC[C@@H]43)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC	98005093	DQWQQZLGVYVIAK-ZCYQVOJMSA-N	632.787	3.514	0	40	KHAB	
Cc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1	100073509	FMCIFBYEMCLSPQ-UHFFFAOYSA-N	562.113	3.685	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2C)cc1OC	100337934	STTWWWWCCQJPPC-MNNSJKJDSA-N	543.624	3.827	0	40	KHAB	
COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2Nc3cc(C(F)(F)F)c(S(N)(=O)=O)cc3S(=O)(=O)N2)cc1OC	102936169	MDAGWZKRUSWBAZ-XMMPIXPASA-N	609.608	3.625	0	40	KHAB	
Cc1nc(NC(=S)NC(=O)c2cccc(I)c2)ccc1I	105025857	ATVVLKRMAVHALF-UHFFFAOYSA-N	523.137	3.726	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC)c2ccc(F)cc2)cc1	222470758	ZEYSHXVPYIENHS-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1	222590691	POTBQDVZNSQSIT-GOSISDBHSA-N	518.010	3.838	0	40	KHAB	
CCOC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)cc1	222615266	CRSJTJHVNQMEPP-UHFFFAOYSA-N	502.633	3.964	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222627080	SUIBFTHALBRUIF-RUZDIDTESA-N	605.530	3.587	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3c(OC)cccc3OC)cc2)cc1	222703488	AHXOTLGIJDROKY-UHFFFAOYSA-N	500.573	3.599	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222782170	JNDJXMIHKXUZQS-QHCPKHFHSA-N	574.486	3.914	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222932065	BZRGMWCFVBGQKO-RUZDIDTESA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	223001301	QVUYBQVTJZZGHM-GOSISDBHSA-N	538.508	3.892	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223038362	ZIAAOHXHCXBNQC-FQEVSTJZSA-N	525.671	3.946	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	223053088	AFDHBUQMZQRCLD-MRXNPFEDSA-N	544.899	3.730	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223164418	HTTBARBKXCTRHV-RBUKOAKNSA-N	568.534	3.864	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223401161	UESDNXICIXXYKE-AREMUKBSSA-N	544.073	3.626	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223530387	JXMRVFRGYIPZON-LJQANCHMSA-N	538.508	3.591	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224170253	HNNIFLCRFNZCEB-QFIPXVFZSA-N	517.692	3.739	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224492451	CFHAIGXJSIHYFA-HXUWFJFHSA-N	518.438	3.842	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	224627763	TUYCOQXCABPCHY-VWLOTQADSA-N	501.693	3.781	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224828835	YCRDRABNLCMRNY-HXUWFJFHSA-N	540.469	3.718	0	40	KHAB	
Cc1cc(I)ccc1N(CCCC(=O)NCCOc1ccc(Cl)cc1)S(C)(=O)=O	224834897	LLKTVVOSZMONSF-UHFFFAOYSA-N	550.846	3.994	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224898956	PTLXKFRVAYSFGR-XMMPIXPASA-N	561.701	3.550	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	225191295	ODTMNPKACCCLOT-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1NS(C)(=O)=O	225474018	CMRLGYRUUFRVKI-RPWUZVMVSA-N	520.640	3.825	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225486975	LUCSVAUDKHIKOL-SQJMNOBHSA-N	517.692	3.964	0	40	KHAB	
CCc1ccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	225493524	WSYXGMQYUOIPSX-SFHVURJKSA-N	538.508	3.721	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225503767	ZRHZFTNFWOPVHR-NFBKMPQASA-N	533.691	3.500	0	40	KHAB	
CCOc1cc([C@H](NC(=O)[C@@H](c2ccccc2OCC)n2nnc3ccccc32)C(=O)NC[C@H]2CCCO2)ccc1O	245230041	KPPFMVIABKQMAE-SPTGULJVSA-N	573.650	3.676	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260927555	AMFZDGRSCXAPQE-GOSISDBHSA-N	566.518	3.700	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	261001280	RSATYKJZQZEFCR-OALUTQOASA-N	539.645	3.852	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261012714	HARBIEOSUSDQPC-CUBQBAPOSA-N	550.725	3.854	0	40	KHAB	
O=C(COc1ccc(N2C[C@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1)Nc1cc(Cl)cc(Cl)c1	408581284	SEUZFBNTVRUBFV-QVKFZJNVSA-N	506.386	3.659	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1cc(Cl)cc(Cl)c1	408622030	SWJKCZYRVSSFOM-UHFFFAOYSA-N	507.399	3.723	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Cc2ccc(Cl)cc2)cc1	409063590	ACJNFHHMZPXHNG-UHFFFAOYSA-N	556.084	3.912	0	40	KHAB	
COc1ccc(CCNC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1OC	409074561	VJMPSKKKYWWHMP-UHFFFAOYSA-N	500.592	3.701	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409091790	USGVBBHXNCKGRU-MGSPXPDISA-N	526.058	3.774	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CC[C@]4(O)CCCC[C@H]4C3)c(=O)cc1[C@@H](NC(C)=O)CC2	524729019	BRTIIQVHGMDMDR-ZMSDIZQDSA-N	593.721	3.817	0	40	KHAB	biogenic
Cc1ccc(C(=O)O)cc1S(=O)(=O)N(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1C	575426715	YVFGKPFXQHJRQZ-KYJUHHDHSA-N	726.851	3.947	0	40	KHAB	
Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CC(=O)NCCCCCOc2ccc(CC(=O)O)cc2C1	643576653	ZSDMMVQVNOKMLC-UHFFFAOYSA-N	508.594	3.936	0	40	KHAB	
COc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc(CN2C(=O)c3ccccc3C2=O)c1OC	2655003	KEKLMGFQAPBZIS-UHFFFAOYSA-N	501.539	3.589	0	40	KHAB	
COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(OC)cc3)c(=O)c3cc4c(cc32)OCCO4)cc1	2691662	KTZHTLSDLZDZCI-UHFFFAOYSA-N	500.507	3.660	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCc4ccc(F)cc4)C(=O)N23)c1	2968317	RVJVAABZPYQYPQ-HSZRJFAPSA-N	575.622	3.880	0	40	KHAB	
COc1cc(NC(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC(=O)N4CCCC4)[C@H](O)CC[C@H]3[C@]2(C)CO)cc(OC)c1	4236797	BLLXMKQABOJQAD-WUIGYTNCSA-N	518.651	3.819	0	40	KHAB	biogenic,in-vitro
COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccco1	6074671	KQMFGXFBJMWFGU-HSZRJFAPSA-N	506.538	3.770	0	40	KHAB	
CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1CC	8665942	VFUQCVISNLTNOK-UHFFFAOYSA-N	525.627	3.566	0	40	KHAB	
CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O	14014224	IYIZXXRDMJGZQN-HSZRJFAPSA-N	504.926	3.614	0	40	KHAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59837459	TXDKODKTRBRIFM-UHFFFAOYSA-N	606.564	3.741	0	40	KHAB	
Cc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccc3c(c2)OCO3)C(=O)c2snc(C(N)=O)c2N)cc1	100290134	QMIZDUFQQXFMBM-RUZDIDTESA-N	557.632	3.561	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)o1	100324669	BUSOGOPNPCYKJF-NRFANRHFSA-N	525.537	3.708	0	40	KHAB	
COc1ccc(CCNC(=O)CSc2nc3ccc(N4CCOCC4)cc3c(=O)n2CCc2ccccc2)cc1OC	102756292	QHQVXOJBNSXFLN-UHFFFAOYSA-N	588.730	3.944	0	40	KHAB	
COc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccc(OC)c(OC)c4)N4c5ccccc5C=C[C@@H]4[C@@H]3C2=O)cc1	103528150	LNQMEVYMPUUNFU-CYRJMILMSA-N	510.546	3.985	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	103863705	HXZAMEZSXFRMAM-JQTKYWOZSA-N	584.650	3.878	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	105500418	BPSWSEKSXKTDHS-MZANGIHLSA-N	542.613	3.885	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	113936002	OVDOPCFHJUVYDK-UHFFFAOYSA-N	508.637	3.713	0	40	KHAB	
CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	150381729	YAKQZSLOIXXSML-XZWHSSHBSA-N	661.752	3.965	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	222511951	WUEDYPBDOGVXBS-RUZDIDTESA-N	546.064	3.940	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCO2	222809999	QJIIJYMOVQZQBL-KRWDZBQOSA-N	538.066	3.557	0	40	KHAB	
C[C@@H](C(=O)NCc1ccncc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222814026	OJMSXEZOKLNJDL-FQEVSTJZSA-N	555.100	3.842	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	222866275	ZIZZJMHZFGXJRK-VWLOTQADSA-N	517.692	3.917	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	222882517	IJSYFCSQIDHJRZ-QHCPKHFHSA-N	507.656	3.705	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223242706	IOWVZSZGBGZABI-AREMUKBSSA-N	525.646	3.676	0	40	KHAB	
O=C(NCCO)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223385170	GAQNCRWRHMWELV-GDLZYMKVSA-N	584.138	3.936	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223554929	VDQWSRVFVDNKDJ-JOCHJYFZSA-N	517.692	3.618	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223848284	QGQZRJYSIQYPAP-MRXNPFEDSA-N	514.475	3.875	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	224070094	DHSLZORQRGBDCS-HSZRJFAPSA-N	537.682	3.795	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2ccc(C(C)C)cc2)cc1	224205723	BQVIMLCZVRKREP-UHFFFAOYSA-N	573.737	3.759	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224228337	BLNVJZNEPFRZFC-INIZCTEOSA-N	516.010	3.574	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCc3ccc(F)cc3)Oc3ccc(Cl)cc32)cc1	224523816	NYIIIADIDRQQSK-QHCPKHFHSA-N	504.967	3.803	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224972401	DYZKZKQHBJYZMI-FQEVSTJZSA-N	505.615	3.938	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225156565	BWZUGLMKCVTGCK-RTBURBONSA-N	552.093	3.599	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225305342	AVUYRCQNQHIREL-RWQQGDIJSA-N	508.446	3.967	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225362482	CERMKRLIHSKLIN-SANMLTNESA-N	529.703	3.760	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	225395530	XKNFCPJCYPDYPK-IBGZPJMESA-N	620.124	3.733	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225541736	SRTMGEOIUGQIAN-MRXNPFEDSA-N	544.899	3.810	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225585822	RQLCXLQOGKWHGW-RUZDIDTESA-N	546.064	3.940	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225699412	NQPHOHYQYCEAEJ-IBGZPJMESA-N	568.534	3.803	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)c4ccc(OC)c(OC)c4)N4c5ccccc5C=C[C@@H]4[C@@H]3C2=O)cc1	248132570	LNQMEVYMPUUNFU-IKPAXAHWSA-N	510.546	3.985	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	260572246	LXTXSSFOQLHCJA-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC)c2ccc(F)cc2)cc1	260854032	FDPHSFQDFXCBQL-OAQYLSRUSA-N	541.645	3.626	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	260869422	ASKFRQXHQPEYPX-REWPJTCUSA-N	533.691	3.500	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O	260917237	ZQJXWFJNAAUDPM-HHHXNRCGSA-N	551.709	3.934	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	260968281	LZLISNGLEFPVKC-GCJKJVERSA-N	538.508	3.937	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261020962	IJXSQLQRTDPUHZ-MSOLQXFVSA-N	584.533	3.564	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)N1CCN(Cc2ccccc2)CC1	408605880	NTPZZVLWKPJKIV-UHFFFAOYSA-N	500.020	3.864	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Br	408629663	FUXPMWQWXQJJGB-UHFFFAOYSA-N	520.371	3.583	0	40	KHAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(Cl)c1	408635495	CFYYSNYZAMBMSM-UHFFFAOYSA-N	501.310	3.954	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(I)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408825279	RURHSJARJBNJSY-RTOMEVGKSA-N	662.502	3.654	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1	408862953	JOGIMNDMZWICIE-HHHXNRCGSA-N	537.663	3.734	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408922320	DCHDMWVUGUPOFT-LMSRTUJASA-N	536.650	3.993	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2Br)c1	409376241	WFOVHHGWAYYTQI-VXKWHMMOSA-N	572.364	3.941	0	40	KHAB	
COc1ccc2cc(CN(Cc3cccnc3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2c1	6281980	GEDGCEQWQHPWMY-UHFFFAOYSA-N	507.597	3.636	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1	6601349	IUMZZIUBCPIZMV-DEOSSOPVSA-N	565.652	3.789	0	40	KHAB	
Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)c1	9193812	MBARMTRSKRMBDN-VAVYLYDRSA-N	529.616	3.987	0	40	KHAB	
COc1ccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(=O)(=O)c2ccc(F)cc2)cc1	9392303	RSKAHOSXSUYHOV-HSZRJFAPSA-N	503.577	3.746	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2ccc(F)cc2)cc1OC	9948742	MNCOGVYQGKKAFC-UHFFFAOYSA-N	508.593	3.681	0	40	KHAB	
COc1ccc(CN(C(=O)c2csnn2)[C@@H](C(=O)NCc2ccc3c(c2)OCO3)c2ccco2)cc1	12872212	PLOZUPKMAIUNHN-HSZRJFAPSA-N	506.540	3.569	0	40	KHAB	
COc1ccc(CCN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)Cc2nnnn2C[C@H]2CCCO2)cc1OC	20081660	JMWULLXTVHTBAB-XMMPIXPASA-N	532.645	3.573	0	40	KHAB	
CCOc1ccc(NC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)C(C)C)cc1	70692116	KHURXKJWRKALMG-ZEQRLZLVSA-N	544.693	3.803	0	40	KHAB	biogenic
NC(=O)N1CC[C@@H](n2c(=O)[nH]c3cccnc32)C[C@H]1[C@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O	100252653	IGPJIPJVBAUGIU-YVTWGWGSSA-N	566.531	3.672	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1	100276153	NPVBTXGNIRHVKJ-XMMPIXPASA-N	534.573	3.556	0	40	KHAB	
COc1ccc(/C=c2/s/c(=C/C(=O)C(C)(C)C)n(CCOc3cccc(Br)c3)c2=O)cc1	102923369	SKWCBGWPFXSULF-ZVBVUAFPSA-N	516.457	3.984	0	40	KHAB	
COc1cc(CN(C)Cn2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)oc2=S)ccc1OC(F)F	102990923	JNHIUGMHEBIIJM-UHFFFAOYSA-N	556.613	3.593	0	40	KHAB	
COC(=O)CC[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O	103241317	KWODKFGSLAULOG-PFKPZCCCSA-N	529.630	3.661	0	40	KHAB	biogenic,in-vitro
CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(I)cc3)C2=O)ccc1OCC(N)=O	106750973	BFWHCVBJORBQNO-ZDLGFXPLSA-N	538.363	3.791	0	40	KHAB	
O=C1C[C@H](SC(=S)N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc(I)cc1	113563338	JJLQNVKMGIRBPQ-IBGZPJMESA-N	551.475	3.759	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	150423303	XDHMDUMQWRVQMO-QCHPHUCNSA-N	634.492	3.904	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	163675506	IFQJNZSHVQPQMW-VVNKCDPRSA-N	692.528	3.744	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O)N1CCCCC1	205805047	LVJRBGPPYRAAHS-MDWZMJQESA-N	598.200	3.650	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	222496673	DFUCFKRWRZOWLT-SFHVURJKSA-N	518.010	3.838	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	222852450	GZMZPDHHEQVERU-FQEVSTJZSA-N	557.644	3.592	0	40	KHAB	
COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@H](C)C(=O)NCc2ccccc2OC)cc1	222961865	IYZPTFWSRRPWLI-HXUWFJFHSA-N	506.599	3.997	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223214660	DCDHUKJYZWTUCX-VWLOTQADSA-N	571.671	3.900	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223297813	BUURZCCVSOGVIH-HXUWFJFHSA-N	514.475	3.930	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223310124	VHEUNUNVBZPKTD-DEOSSOPVSA-N	554.068	3.651	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	223384760	CKWHAMIPZRAMLF-SANMLTNESA-N	583.707	3.770	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223764727	KSTGORPAAICCHU-NRFANRHFSA-N	512.047	3.969	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223937458	GMSDONPCUCUHKE-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224068705	JAHNILASSZWYHD-HSZRJFAPSA-N	567.708	3.803	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224256642	IQKMPSJCJMQQCR-VWLOTQADSA-N	515.676	3.636	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224656765	WMFXVDWPMBLGLP-QGZVFWFLSA-N	510.031	3.721	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224716532	DUWCFTDXPSBHLG-JOCHJYFZSA-N	554.109	3.703	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224891548	JKAYHDVYMWGHGV-DEOSSOPVSA-N	517.692	3.658	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225197238	WGEIODVBOYEZAN-LJQANCHMSA-N	509.619	3.845	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225241891	USACYEVHJJGGTL-ZWKOTPCHSA-N	527.609	3.982	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225419492	HDVOFBNTLHRALD-XMMPIXPASA-N	539.645	3.853	0	40	KHAB	
COc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCC(=O)Nc1ccc(Br)cc1	256055288	AWNUMBDJGHBFPX-BKUYFWCQSA-N	564.421	3.549	0	40	KHAB	
CC(C)c1nc2ccccc2n1CCCC(=O)N1CCC2(CC1)COC[C@@](C)(O)[C@H](n1cnc3c(N)ncnc31)C2	257232512	GLDSAGHDSHVRSH-RNWIMVQKSA-N	560.703	3.683	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	261004421	SGCQHIFFKVJKJD-YADHBBJMSA-N	517.692	3.882	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1ccc(Br)cc1	408587954	ARTXMERZHXOIJD-GIDUJCDVSA-N	540.164	3.777	0	40	KHAB	
CCN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)CC1	408609457	SZYODUMJXJTIFR-UHFFFAOYSA-N	505.946	3.703	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC)c(Br)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408824345	GVQLUKQCBFOLQS-QTQKINJDSA-N	629.529	3.900	0	40	KHAB	
Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)c1	409168113	KFQBOPIGLTVYHQ-OAQYLSRUSA-N	515.566	3.719	0	40	KHAB	
O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	409320671	DRVKXBXVNWZWMK-QFIPXVFZSA-N	554.477	3.696	0	40	KHAB	
CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C	409356232	LUTKCZGHHDGZRH-VWLOTQADSA-N	564.712	3.937	0	40	KHAB	
COC(=O)c1ccc(Cn2cc(/C=C3\NC(=O)N(CC(=O)Nc4ccccc4C)C3=O)c3ccccc32)o1	409392179	LSLMNNCNNYXNQM-XKZIYDEJSA-N	512.522	3.909	0	40	KHAB	
Cc1cc(OCC2(O)CCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)CC2)cc(C)c1Cl	585270445	KFAKEACNPNPVNZ-UHFFFAOYSA-N	503.039	3.600	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cccc(OCCN3CCCC3)c2)Cc2ccccc21	643555010	QYIFFSJTFLGEAU-UHFFFAOYSA-N	536.717	3.897	0	40	KHAB	
CC(C)CCN1CCOCCOc2ccc(C(=O)NCCn3ccc(NS(C)(=O)=O)n3)cc2Cc2cccc(c2)C1	643579990	HXIAXTPIGNKHMU-UHFFFAOYSA-N	583.755	3.533	0	40	KHAB	
COCC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)c2ccc(-c3nnc(C)o3)cc2)Cc2ccccc21	643589666	XDYSVSIJCSPOQA-UHFFFAOYSA-N	554.651	3.968	0	40	KHAB	
CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1325171	SFYAAGGGXHODSP-QHCPKHFHSA-N	501.591	3.949	0	40	KHAB	
Cc1ccc2[nH]c(C3CCN(S(=O)(=O)c4ccc(S(=O)(=O)N5CCCCC5)cc4)CC3)nc2c1	1327628	FDCHCFIIFUYORZ-UHFFFAOYSA-N	502.662	3.614	0	40	KHAB	
COC(=O)Cn1c2cc(=O)n(CCc3c[nH]c4ccccc34)c(C)c2c(=O)n1-c1nc2ccccc2s1	1413836	BKHCIYRFOIXBPJ-UHFFFAOYSA-N	513.579	3.769	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	2276129	YEKOXMAUWNLUSF-FCKOQQNDSA-N	506.624	3.939	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(-c4ccccc4)c3Cl)c(=O)n2[C@@H]1c1ccccc1	2773149	BZKBQPSLCXJGDW-VOSMRYOYSA-N	504.999	3.556	0	40	KHAB	
COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCc4ccc(F)cc4)C(=O)N23)cc1	2968327	KXJGPARXGYLFJV-QHCPKHFHSA-N	545.596	3.871	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CCN(c2ccc(F)cc2)CC1)OCO3	6444881	FHMCLVASJLPQRU-SANMLTNESA-N	531.592	3.799	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCc1ccccc1)c1cc(OC)c(OC)c(OC)c1	6631451	GCJLVOPFVKZVKS-AREMUKBSSA-N	619.700	3.953	0	40	KHAB	
COC(=O)c1ccc(OC)c(CN2C(=O)N(c3cc(OC)cc(OC)c3)S(=O)(=O)c3ccccc32)c1	9664371	UDQGGRZQOMXGRW-UHFFFAOYSA-N	512.540	3.835	0	40	KHAB	
CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)cc2)cc1	12526260	SJBRNPKDULJKAM-HSZRJFAPSA-N	513.641	3.555	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)sc2c1CCCC2	12617638	IFGWTRCXTXLZHS-IBGZPJMESA-N	524.595	3.920	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	13032454	UEAYLXOZEOGTCT-RUZDIDTESA-N	503.559	3.828	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCN(c4cc(Cl)ccc4C)CC3)cc2c1	19972929	OALQHTWYRDMUAF-VWLOTQADSA-N	522.053	3.597	0	40	KHAB	
O=C(NC1CCCCC1)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1	28875335	HSDIXYSRIPFKEK-AYWVHJORSA-N	620.732	3.705	0	40	KHAB	
CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(C(=O)O)[C@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O	67913310	CFAJIMXUZRPYDP-HJTZGKAJSA-N	634.807	3.732	0	40	KHAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	100085667	BXSPHCPLRKFQGJ-UHFFFAOYSA-N	576.140	3.994	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCCO3)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N	100284388	RCMROYALWZJNLM-QHCPKHFHSA-N	553.616	3.572	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)C2)cc1	100411500	IVLBPQLPORZATA-HXUWFJFHSA-N	543.667	3.769	0	40	KHAB	
COc1ccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccccc5Cl)c5ccccc54)c(=O)n3n2)cc1OC	100913826	COWRKIFCPIYCAP-FCQUAONHSA-N	530.993	3.953	0	40	KHAB	
Cc1ccc(-c2ccc([C@H]3c4sc(=O)[nH]c4S[C@@H]4[C@@H]5C[C@H]([C@H]6C(=O)N(CCC(=O)O)C(=O)[C@H]56)[C@H]34)o2)cc1	100971907	TXDZFIAFLUWLRK-DMODBXTBSA-N	536.631	3.953	0	40	KHAB	
CSCC[C@@H](NC(N)=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1	101025994	KMXPLPZRVOHYTJ-OAHLLOKOSA-N	535.873	3.632	0	40	KHAB	
Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)cc1	102897994	VXKPVYXVMBHWKG-UHFFFAOYSA-N	523.840	3.743	0	40	KHAB	
COc1ccc(CN2C(=O)/C(=C\Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)c3ccccc3C2=O)cc1	103004452	OFVQRUFXJHIJSV-JLPGSUDCSA-N	505.596	3.890	0	40	KHAB	
O=C(Cc1ccccc1)NN1C(=O)[C@H]2[C@H]3O[C@@H]([C@@H]4[C@@H]3[C@]3(Cl)C(Cl)=C(Cl)[C@]4(Cl)C3(Cl)Cl)[C@@H]2C1=O	104178501	UMULKYSESROUSY-DESAYUJHSA-N	571.071	3.720	0	40	KHAB	
O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccc2c(c1)OCCO2	105318018	UFORRXPPGFAWQX-UHFFFAOYSA-N	527.002	3.793	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)ccc1OCC(=O)N1CCOCC1	106736652	XCYPRZJBXJPEJI-RMORIDSASA-N	561.012	3.942	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	111461253	QTLOFYUWDAXOHH-YOURIZNBSA-N	557.466	3.886	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)cc2Cl)cc1	140128259	PBMXXNSWEGJROP-UHFFFAOYSA-N	534.059	3.902	0	40	KHAB	
O=C(c1ccc2c(c1)OCCOCCOc1ccc(C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc1OCCOCCO2)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	150482274	RUDHEKPVEXODBM-DDOVKQMLSA-N	792.886	3.791	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1ccccc1Cl	214296101	PEBSTRHXVMPBHI-FYJGNVAPSA-N	502.976	3.823	0	40	KHAB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1Br	214451452	SJSYDPCHHVSORN-LICLKQGHSA-N	505.346	3.676	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	215914547	RRSCNCMVNUZSML-AREMUKBSSA-N	564.645	3.619	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222452182	GWVGBEFRBDFHRM-RUZDIDTESA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222531042	RSIBBEQTQXHTOQ-AREMUKBSSA-N	525.646	3.758	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	222556732	BNXCWGUZOVKDOL-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H]1CC2(CCCCC2)Oc2ccccc21	222652183	FPPITLIINHFVBN-XMMPIXPASA-N	528.671	3.992	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223644740	RGIZCJOBCLMRCX-JOCHJYFZSA-N	524.083	3.837	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223785113	XEGFBSXMAPIRTA-QFIPXVFZSA-N	541.089	3.816	0	40	KHAB	
C[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1)c1ccc(S(C)(=O)=O)cc1	223872083	ATYREHFNIVYHSX-HJPURHCSSA-N	535.043	3.577	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224088529	IIHMHVNWDRSKMY-IBGZPJMESA-N	550.519	3.734	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224263063	DMLAYYJGFAUWNM-VWLOTQADSA-N	517.692	3.883	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224416837	FKMXDUHCQBOVTB-IBGZPJMESA-N	530.474	3.712	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225006337	DEQLCQCUMHEILC-LEWJYISDSA-N	503.665	3.573	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225195992	OIHNQCICYCJIHS-HXUWFJFHSA-N	521.655	3.714	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225243092	BVXVFLMFQGGFFX-KRWDZBQOSA-N	542.471	3.688	0	40	KHAB	
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)cc1NC(C)=O	225314098	ZWZWQUQEAQKFEX-RPWUZVMVSA-N	502.604	3.547	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225334460	FDGYRZRWFWBWSE-AREMUKBSSA-N	545.702	3.726	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225435230	RANOMIHWNQKOSW-JOCHJYFZSA-N	508.084	3.791	0	40	KHAB	
CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	225493464	KUTWFCLTUCNOCD-UHFFFAOYSA-N	537.411	3.698	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1OC	226063057	BWWWLSCAEBVCGI-UHFFFAOYSA-N	562.648	3.635	0	40	KHAB	
COc1ccc(-c2csc(NC(=O)CN3CCC4(CC3)CCC(C)(C)N(S(C)(=O)=O)C4)n2)cc1	257327253	XARGZNLJRVYDEI-UHFFFAOYSA-N	506.694	3.673	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	261035745	XWAJRINPPNHTSD-NLFFAJNJSA-N	517.692	3.746	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c2ccc(C)cc2)cc1	408616559	AJUMZJJXGPFHSF-UHFFFAOYSA-N	540.594	3.801	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)c(C)c1	408961019	LAVUDILOIGINEX-OYKKKHCWSA-N	532.622	3.792	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)CC1	409005349	VBSINTODEJMECI-UHFFFAOYSA-N	507.656	3.852	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1Br	409063825	ACEIUFZVPINOCK-MRACZJACSA-N	506.758	3.642	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409083914	VZHPMOAMWQVQCX-YLVTVWEBSA-N	573.465	3.674	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br	409216327	HEORZQRKTJDVBQ-RQZCQDPDSA-N	554.756	3.715	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OCC	409228118	UHYDVLYSNTZHPW-WOJGMQOQSA-N	550.349	3.725	0	40	KHAB	
CCCc1cnc(Nc2ccnc(C3CCN(C(=O)[C@H]4CN(C(=O)OC(C)(C)C)CCN4C(C)=O)CC3)n2)s1	2037838487	JFSREYRJORCRIL-OAQYLSRUSA-N	557.721	3.803	0	40	KHAB	
O=C(COc1ccc(Br)cc1Cl)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	676730	CIZNBXRQZCYIAK-UHFFFAOYSA-N	532.869	3.779	0	40	KHAB	
CCOC(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	1222213	VZHXXNBTZUPTPV-UHFFFAOYSA-N	548.617	3.910	0	40	KHAB	
COc1ccc(/C=C2\N=C(SCC(=O)N3CCOCC3)N(c3ccc(Cl)c(OC)c3)C2=O)cc1	2664905	UQMBKJPXMKKOLM-MOSHPQCFSA-N	501.992	3.693	0	40	KHAB	
COC(=O)c1c(NC(=O)c2ccn(-c3nc(-c4cnn(C)c4)cc(C(F)(F)F)n3)n2)sc(C)c1C	2730995	SEUVVBBCHDXQDV-UHFFFAOYSA-N	505.482	3.799	0	40	KHAB	
COc1ccc(C(=O)O[C@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1S(=O)(=O)N1CCOCC1	3280733	PEUYIJWBWZVEST-GFCCVEGCSA-N	551.832	3.860	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	3770525	AOUKEYBDIJTSEJ-UXAZKMGBSA-N	526.614	3.953	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)CC)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1	6462097	YNNCHFLCGGDGCD-HXUWFJFHSA-N	513.620	3.504	0	40	KHAB	
CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n21	8452511	UJEQFEJDBPXJDP-KZVLXBEFSA-N	522.623	3.604	0	40	KHAB	
CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(=[N+]3CCN(c4ccccc4OC)CC3)c(O)cc21	9066944	PATQVDXEEHNQRS-QHCPKHFHSA-O	532.661	3.593	0	40	KHAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)n2C2CCCCC2)cc1	9390794	VGLJQFNJIQTERF-UHFFFAOYSA-N	501.638	3.613	0	40	KHAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cc(C)ccc21	9809722	BJKGYJHZMFPZJQ-RQZHXJHFSA-N	521.620	3.677	0	40	KHAB	
CCOC(=O)[C@@H]1[C@H](c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)NC(=S)N[C@@]1(O)C(F)(F)F	11691760	LHFYRGWAOVJSKV-WFXMLNOXSA-N	518.941	3.877	0	40	KHAB	
COc1ccccc1CN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NCc1ccco1)c1ccccc1	12487014	WFJDOTZWXMMHAM-AREMUKBSSA-N	501.539	3.698	0	40	KHAB	
COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1N1CCN(C(C)=O)CC1	14276870	MFPRBWWQJNBVPL-UHFFFAOYSA-N	505.438	3.561	0	40	KHAB	
C[C@H](c1nnc(SCC(=O)Nc2ccccc2Br)n1C)N1C(=O)COc2ccccc21	15019074	DONVRNIFVGILEZ-CYBMUJFWSA-N	502.394	3.795	0	40	KHAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)S(C)(=O)=O)cc1	20061012	XVKBMZWSXFXJRI-GOSISDBHSA-N	517.629	3.598	0	40	KHAB	
Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccc(F)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1	20097763	HTVFIOPOUBHBHE-YQXIYLPXSA-N	522.042	3.955	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(Cl)c1	59834097	TVNUZSIBXCMJSI-NRFANRHFSA-N	563.028	3.681	0	40	KHAB	
COC(=O)c1cc(NC(=O)COc2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc(C(=O)OC)c1	59928997	RSCBTWSANFZSAM-UHFFFAOYSA-N	561.012	3.897	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1	60016413	MVMGGBFPECNSBE-UHFFFAOYSA-N	573.693	3.631	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	100097029	AGPHOAPVOKCLPH-UHFFFAOYSA-N	531.631	3.829	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(Cl)cc2)cc1	101037505	QHXYRAHIFUZOQO-UHFFFAOYSA-N	520.061	3.951	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cncc(Br)c2)c1	104084794	KAQINSJAPPAGIW-UHFFFAOYSA-N	523.387	3.845	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	110323470	PZJLWCFQOBHAQL-GOSISDBHSA-N	568.881	3.917	0	40	KHAB	
CN(C)S(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)c1ccccc1F	113515622	JTHQAXMQYZGHKQ-UHFFFAOYSA-N	560.673	3.676	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1O	150418083	DNISARRUYKAXRB-UBOZLPQGSA-N	676.796	3.826	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222461426	ZQRBELPGBOCWAP-PGRDOPGGSA-N	568.534	3.946	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223099890	UWNQAZRQCDNHBW-VWLOTQADSA-N	528.074	3.882	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	223109006	VSFMSSPRMFHENP-IBGZPJMESA-N	508.084	3.789	0	40	KHAB	
COc1ccccc1[C@H](C)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223114216	JXCVNDXHVYTPLZ-KRWDZBQOSA-N	500.548	3.678	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	223509814	FVHRKWBTWXWRQZ-JOCHJYFZSA-N	547.718	3.974	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223947811	CMARQWWPCLXMEZ-MRXNPFEDSA-N	544.899	3.812	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224691430	IWJUAIIEZUZDAS-HNNXBMFYSA-N	562.889	3.950	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224824581	HBJVFGVTVSVDBE-INIZCTEOSA-N	544.899	3.812	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225121553	GLZRPBBQVGSFDA-MHZLTWQESA-N	537.682	3.626	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3nnc(SC)s3)Oc3ccc(Cl)cc32)cc1	225356253	SZWZHFZIHBCOJW-INIZCTEOSA-N	513.022	3.517	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225418659	HEOKCCXXMUUCSC-VWLOTQADSA-N	533.691	3.584	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	225683344	UNLXLQPVBIVXEY-FQEVSTJZSA-N	513.635	3.934	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)c1	248140537	POZRZOQTBBSMDJ-RTAAPDIRSA-N	526.980	3.998	0	40	KHAB	
CC(C)Cc1cc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)CC2)n(C)n1	257275185	NOGYJYGYPXSSHA-UHFFFAOYSA-N	517.070	3.822	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C	260943941	JAGKQGUYNBESAG-GOSISDBHSA-N	538.508	3.856	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260958142	KUFKHHRZLQUZFV-GOSISDBHSA-N	524.083	3.837	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	260992490	QFXXGINBEVSREM-MSOLQXFVSA-N	543.517	3.938	0	40	KHAB	
CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1	408651787	DYCAORAZXMCSQQ-KRWDZBQOSA-N	506.386	3.793	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1cc(C(F)(F)F)ccc1Cl	408663426	YEBWDXKYXDTKNP-GFCCVEGCSA-N	562.726	3.797	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)no1	408682928	LRQXUMUJQDLDKI-SALAOISXSA-N	533.540	4.175	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408764995	BAPJDDCVCQCICN-QJWUKVPRSA-N	601.475	3.503	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(I)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408862062	WTOGALPSFSRRSV-DMVFFGLYSA-N	659.296	3.776	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)c2ccccc21	408956146	YVAWWSYERLTXKA-MIUGUJGPSA-N	603.697	3.642	0	40	KHAB	
C[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	409000747	FQQMZKIZYOVWFT-HBGVWJBISA-N	526.440	3.876	0	40	KHAB	
CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(OC)c(I)c2)C1=O	409020838	UORWKIXKYGWVGI-OTIXFSKASA-N	587.173	3.892	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	6227550	RHGFOECFQCQVMF-KMBIYUNPSA-N	575.599	3.984	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)CC)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1	6462243	MDDIZUXVYOFXPL-FQEVSTJZSA-N	529.688	3.973	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@H](CC(C)C)C(=O)NC[C@@H]3CCCO3)n2)cc1	8687185	UIXLEBSSULPPAF-XUZZJYLKSA-N	508.598	3.531	0	40	KHAB	
Cc1c(CCC(=O)N[C@H](C)C(=O)NCCCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12	8791767	QBXSJCAHMMQDFS-QGZVFWFLSA-N	504.539	3.933	0	40	KHAB	biogenic
COc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2cc1OC	20080775	VQTBMYRATQTJQC-HHHXNRCGSA-N	529.645	3.554	0	40	KHAB	
C[C@@H](c1nc(N2CCCCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1	22053350	KONBRQXMOZLPQK-QFIPXVFZSA-N	531.686	3.873	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccccc2C)cc1	22316105	FBNLLBZQDCWHRR-FQEVSTJZSA-N	500.642	3.780	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(I)c3O)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	33353460	PXTZYKZMYDVBHH-RTXJXEIKSA-N	669.291	3.600	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1Cl	59851971	PLUJQWGZQSTZTL-UHFFFAOYSA-N	578.112	3.929	0	40	KHAB	
Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCC(=O)N[C@@H](C(=O)N[C@H](Cc4ccccc4)C(=O)O)C(C)C)c(C)c3cc2c1C	70707249	XKIVXHGTBZLIDQ-GGXMVOPNSA-N	617.699	3.775	0	40	KHAB	biogenic
CC[C@H](C)[C@@H](NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)NC(=O)CCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)O	79228323	CTWJUESJRRJEJV-PDWOHMJNSA-N	727.815	3.842	0	40	KHAB	biogenic
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	95617294	GXWUEMSASMVWKO-LFGJQLCQSA-N	750.967	3.521	0	40	KHAB	biogenic,in-vitro
CC(C)(C)c1ccc(OC[C@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1	96134162	OCAABPNUDJEPCV-XMMPIXPASA-N	515.654	3.791	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)sc2c1CCCC2	97986466	JZZAGZZEKOHQNT-UHFFFAOYSA-N	574.703	3.809	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2c[nH]c3ccccc23)c1	100325897	KGODZIJJYQRBKN-HSZRJFAPSA-N	532.626	3.761	0	40	KHAB	
COc1ccc(CN([C@H]2CCCC[C@H]2C)S(=O)(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1OC	100328404	MFILXZLBOLYRRX-KJWPAHLWSA-N	566.742	3.931	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)cc2)CC1	100846730	QBPKRYLQFLJLSQ-UHFFFAOYSA-N	533.610	3.945	0	40	KHAB	
COC(=O)c1ccc(CSc2nnc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)s2)cc1	103039292	WXPGPOKDHRYPDB-UHFFFAOYSA-N	561.711	3.720	0	40	KHAB	
O=C(CSc1nnc(Nc2ccccc2)s1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	103055609	KGZPLPZSUXWROC-UHFFFAOYSA-N	526.065	3.687	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)cc1Cl	105019682	ANKLCTWCVGKWBZ-UHFFFAOYSA-N	541.029	3.980	0	40	KHAB	
Cc1c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c(=O)n(-c2ccccc2)n1C	113947014	NIPAROQGACUYCH-UHFFFAOYSA-N	537.469	3.972	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4cccc(Br)c4)CC3)cc2)n1	216392014	QELQCVWJPMBTPW-UHFFFAOYSA-N	608.540	3.529	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222459984	GGEPUAOQSDWXAT-NFBKMPQASA-N	533.691	3.500	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O	222580374	LVGMFMIINFHQMB-VWLOTQADSA-N	501.558	3.588	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222611127	ILTJVFSJKUKWRY-XMMPIXPASA-N	618.550	3.618	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	222791180	BEMNHZYYLTUTJX-FQEVSTJZSA-N	527.618	3.501	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222881938	FDJRTSAZXATJHY-INIZCTEOSA-N	589.471	3.528	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223098486	CQMNLFLPKNFOQX-AREMUKBSSA-N	507.656	3.537	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	223488191	XHNTVMJXIKJHTI-OAQYLSRUSA-N	525.671	3.948	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223687841	KXZUSGTUPYWOBN-HSZRJFAPSA-N	531.675	3.604	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	223710061	DSSNWGFJKSHIMD-DEOSSOPVSA-N	501.693	3.997	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223918743	XVJUGRNFYJNPEM-FQEVSTJZSA-N	567.550	3.622	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223950190	YSYURUCPXRMUMP-MRXNPFEDSA-N	558.484	3.822	0	40	KHAB	
C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224409182	WKVAECREAZOIRX-KRWDZBQOSA-N	578.540	3.518	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224588306	MHDOJVRUXYBDOX-NDEPHWFRSA-N	567.708	3.636	0	40	KHAB	
CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224621629	YTRPTQHZIUAYBZ-SANMLTNESA-N	513.704	3.924	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224657414	NEOWUKMVXKITJW-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	224803528	BEPIWXPQJBPSMC-NDEPHWFRSA-N	581.735	3.943	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	224981885	BEYFYUCVJSWXTK-JOCHJYFZSA-N	553.681	3.843	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224992450	HFUYTDORXNUUTG-RBUKOAKNSA-N	538.508	3.856	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225512981	AMEZRNPVQXENCS-QFIPXVFZSA-N	517.692	3.882	0	40	KHAB	
CC[C@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	225832871	RRTIVBIQHGOYMF-FQEVSTJZSA-N	501.070	3.866	0	40	KHAB	
CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2C2=NC(=O)[C@H](CC(=O)N3CCC[C@H]3C(=O)O)S2)cc1	252498415	RBOUEFLRNOSMPT-HJOGWXRNSA-N	534.638	3.872	0	40	KHAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCC(O)CC3)CN(Cc3cnc(N4CCCCC4)nc3)CCO2)cc(C)c1Cl	257260683	LDXDJAUALXASCG-SSEXGKCCSA-N	572.150	3.761	0	40	KHAB	
O=C(C[C@]1(COc2ccccc2)CCCN(C(=O)Cc2ccccc2Br)C1)N1CCOCC1	257305122	SOMZJMIAXALXKJ-AREMUKBSSA-N	515.448	3.928	0	40	KHAB	
C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)c1ccc(S(C)(=O)=O)cc1	260920030	FHAUPCBDUANJMG-YJBOKZPZSA-N	533.499	3.816	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	260977169	NKGOHEXOPKVTTP-REWPJTCUSA-N	531.675	3.602	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)cc1C	408695431	UTMSBYNUAODCEW-UHFFFAOYSA-N	523.583	3.787	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408782763	JFIYRQDIBGPFIU-ZRELAVNMSA-N	559.413	3.625	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408835678	ZAZRJPWGWQVBBP-KYRGTEIWSA-N	557.672	3.933	0	40	KHAB	
COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(I)cc2)cc1	408990546	NYMPIDQZWYDBSW-NRFANRHFSA-N	536.391	3.828	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409077654	FEMQURLRJPBLRC-UHFFFAOYSA-N	513.572	3.505	0	40	KHAB	
OCCN(Cc1cccc(CN2CCOCC2)c1)C[C@@H](O)CN1c2ccccc2Sc2ccccc21	585271034	DFOQGTQZKYNVLK-RUZDIDTESA-N	505.684	3.977	0	40	KHAB	
CN(C)c1ccc([C@@H]2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)C2)nc1	643558471	NAXHNWGZQHDKMF-AREMUKBSSA-N	547.744	3.857	0	40	KHAB	
Fc1c(F)c(I)c(I)c(I)c1F	1083802192	GLWLXUJSESIZCD-UHFFFAOYSA-N	509.772	3.918	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1	886200	TWYJHQAKZGBUSG-AREMUKBSSA-N	532.601	3.980	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)cc1	2652313	LGHDURNQIRFKBB-QGZVFWFLSA-N	517.003	3.689	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)sc2c1CCN(C)C2	3006915	FWEXGWOGEUZDQC-INIZCTEOSA-N	505.662	3.586	0	40	KHAB	
CCCOC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21	4173645	GCBLYBIXWJRUSH-MGAZVUHYSA-N	533.216	3.845	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N	6462256	QUKOBFMGRSHXHJ-IBGZPJMESA-N	501.584	3.553	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccco3)n2)cc1	7060798	JMMIRIMZJUGOEA-NVQXNPDNSA-N	565.030	3.660	0	40	KHAB	
COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC(=O)c2ccc(N)cc2)[C@@H]1OC	8615072	RZJORDLTBFBRBO-PPQKUGGOSA-N	533.625	3.728	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	9085881	UDLNXUYZFFGKCY-ARYJOXFRSA-N	511.603	3.729	0	40	KHAB	
Cc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)sc2c1	9603821	HFDMJMMLJIPFOF-FQEVSTJZSA-N	516.689	3.613	0	40	KHAB	
COC(=O)Cc1csc(NC(=O)COC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)n1	12682266	VKPCMJSQAXZMCL-LJQANCHMSA-N	515.975	3.555	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1	12711134	MZFYOCNBXABXGX-QHCPKHFHSA-N	521.643	3.897	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1OC	20010047	RCRJYDZBKVQIKM-FQEVSTJZSA-N	519.019	3.572	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)c1	20079891	NMOAKMKQGJHLTP-YWEHKCAJSA-N	527.673	3.839	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)c1	20456804	HFKOLVBMTCAKNN-UHFFFAOYSA-N	502.932	3.966	0	40	KHAB	
COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC	22254523	YDTITDOSVGJRQE-UHFFFAOYSA-N	516.547	3.833	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22866391	HNCFMETTXQEKDT-MHZLTWQESA-N	543.672	3.858	0	40	KHAB	
CCc1nn2c(nnc3c(=O)n(NC(=O)COc4cccc5cccnc45)ccc32)c1-c1ccc(F)cc1	40391765	FUUVQLOSFIUYSI-UHFFFAOYSA-N	509.501	3.505	0	40	KHAB	
Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2Br)CC1	72136712	YJLIPXYIUGVUMB-UHFFFAOYSA-N	534.432	3.780	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1	101109347	MKLPAYLHDZRLPE-ZGQJUUMOSA-N	534.572	3.569	0	40	KHAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)N(CCc1ccccc1)CCc1ccccc1	102928281	DMKKYPBKBPOJBS-UHFFFAOYSA-N	565.761	3.829	0	40	KHAB	
COCCN(CCOC)C[C@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21	102939942	LOKDUNPJXLPMPA-KRWDZBQOSA-N	608.258	3.959	0	40	KHAB	
CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	103114464	PFPCVXBOEVGLSL-UHFFFAOYSA-N	573.089	3.593	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	103750681	RSFFNDWPXZSHIX-XLCPLWEUSA-N	582.270	3.925	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105496936	RSRMJYCMWXXHIZ-MFUBYVTQSA-N	587.492	3.977	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3c(N)n(Cc4ccccc4)c(=O)n(Cc4ccccc4)c3=O)o2)c1	150450804	MOTOTDLUHPIXHN-UHFFFAOYSA-N	660.778	3.744	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c2ccccc2O1	222653305	OBLLGRMSZQXGLS-LJAQVGFWSA-N	571.655	3.655	0	40	KHAB	
COCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223083604	POACANSPAQKASE-MUUNZHRXSA-N	586.154	3.894	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223087343	MWAPJPUKXMBNMP-JOCHJYFZSA-N	517.692	3.883	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	223985503	FASMGVJTEFINEM-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224361562	JJMUPGMOGNOWHF-MHZLTWQESA-N	572.678	3.744	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224413940	OSJHGBVRYDZMLR-OKZBNKHCSA-N	508.446	3.824	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	224522233	XFEOHZPNJDXRCI-SANMLTNESA-N	541.645	3.973	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(=O)(=O)N(C)C)c1	224666455	OHEPGJWCORMSBA-QHCPKHFHSA-N	528.719	3.782	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224682115	RCIUFDCVUWFFCV-QGZVFWFLSA-N	510.031	3.721	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225358639	WQCOKYWBVMOAAN-QZTJIDSGSA-N	554.507	3.556	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225475112	BYTJUAHNOTYPQX-HTAPYJJXSA-N	512.047	3.967	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)CN(Cc4ccc(Cl)cc4)S(C)(=O)=O)cc32)cc1	226050033	DJAJHJFBYDZBQU-UHFFFAOYSA-N	528.030	3.952	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(F)cc3)c2)n1	226062445	KHQMSRDHZDXUJC-UHFFFAOYSA-N	506.559	3.714	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)CC1	226081403	CGSQAJJQDZHVPC-MUUNZHRXSA-N	577.703	3.557	0	40	KHAB	
C[C@@H]1CCCCN1C[C@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@H](O)CN3CCCC[C@H]3C)cc2)cc1	245229394	WQQVWGCGYSSNDT-POTDNYQPSA-N	560.757	3.748	0	40	KHAB	
COC(=O)c1ccc([C@@H]2[C@H](C(=O)OCc3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)OCc2ccccc2)cc1	253572266	PZDBGZGMONOKOY-VHBXCGMBSA-N	530.573	4.000	0	40	KHAB	
COc1ccc(CN2CCO[C@](COc3cccc(Cl)c3)(CC(N)=O)C2)cc1CN1CCCCC1	257223431	DXILQVFTPGEHPJ-HHHXNRCGSA-N	502.055	3.860	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	261035815	XZCSPIILRKTLNH-ROUUACIJSA-N	554.507	3.556	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)c(OC)c1	408563804	QSSKIPJDLDXCDI-UHFFFAOYSA-N	502.545	3.783	0	40	KHAB	
Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1	408694422	GMFGKTQDBTUDSD-UHFFFAOYSA-N	509.594	3.904	0	40	KHAB	
CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)c1	408768734	JZWAAASIEYVKOW-FVTDTAELSA-N	645.528	3.520	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1cccc2ccccc12	408917684	AAUVNIRQEKRHBA-SJJVXOANSA-N	514.603	3.969	0	40	KHAB	
CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3c(C)n(C)c4ccccc34)c(=O)n21	408963658	IIDTXIFZJHOIQI-ABBNRAPFSA-N	575.687	3.632	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1Br	409008893	PFQQMQVQCOZXDX-PXLXIMEGSA-N	588.480	3.776	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)c1O	409034578	HXIZPQJUTRNYBP-FNGUVFISSA-N	543.439	3.665	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409036740	LZPYNELMWTXMSM-SFKHYTNKSA-N	624.712	3.546	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC	409271872	DKICFUQIEUVLMK-ODLFYWEKSA-N	534.974	3.974	0	40	KHAB	
O=C1C[C@@H](c2cc(Br)ccc2OCC(=O)Nc2cccc(Cl)c2Cl)N2NC=NC2=N1	409378067	NBNSHIPDTOJQHN-AWEZNQCLSA-N	511.163	3.949	0	40	KHAB	
COc1ccc(CCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1OC	409390344	URRCLHYBLQKIRB-UHFFFAOYSA-N	512.628	3.883	0	40	KHAB	
CC(=O)N1CCC[C@@H](c2cc(CCC(=O)NCCN3CCC4(CCCCCc5ccccc5OCCNC4=O)CC3)nc(C)n2)C1	643561447	MEXYOJWUWAQCAI-SSEXGKCCSA-N	632.850	3.954	0	40	KHAB	
O=C(c1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2)N1CCC[C@H](CO)C1	643579764	DKXNCFOBYYCUDI-VWLOTQADSA-N	508.659	3.512	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	2060476	KARUYJAXFJEJNA-FCKOQQNDSA-N	504.608	3.631	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2c1CCN(C(C)=O)C2	3007288	NJFJZBQUIZMHNM-UHFFFAOYSA-N	567.689	3.829	0	40	KHAB	
CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n32)cc1	3232356	FUAXUTONTYSFHP-WLJFKGHSSA-N	508.621	3.607	0	40	KHAB	
O=S(=O)(c1cccs1)N1CCN(Cn2nc([C@@H]3COc4ccccc4O3)n(-c3ccccc3)c2=S)CC1	3338125	NOUMNCOKQCOKOH-QFIPXVFZSA-N	555.707	3.941	0	40	KHAB	
Cc1cc2oc(=O)cc(COC(=O)c3cccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)c3)c2cc1Cl	3348332	RKXFRJCKRLZFQY-HOTGVXAUSA-N	505.976	3.910	0	40	KHAB	
N[C@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O	4097418	HZCBWYNLGPIQRK-GFCCVEGCSA-N	650.976	3.953	0	40	KHAB	biogenic,in-man
CCCCOCCCNCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CNCCCOCCCC)cc2)cc1	4963343	YIDILBTWQBYCMK-UHFFFAOYSA-N	590.787	3.989	0	40	KHAB	
CCN(CC)CCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1	6511201	GQZLUXLOESYWGH-SANMLTNESA-N	539.656	3.741	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCc3nnnn3-c3ccc(Cl)cc3)o2)cc1	6512074	IRCHNVYPHGEMPB-UHFFFAOYSA-N	506.013	3.689	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1	6601683	SESJMPABJUTSRJ-XUZZJYLKSA-N	551.669	3.523	0	40	KHAB	
O=C(O)COc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Br	8461791	FROLAIJBRYCYEL-OVCLIPMQSA-N	510.138	3.768	0	40	KHAB	
Cc1sc2ncn3c(SCC(=O)Nc4ccc(S(=O)(=O)NC5CCCC5)cc4)nnc3c2c1C	12640648	CDZCSGZLAQWLEY-UHFFFAOYSA-N	516.674	3.908	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12	12889205	DJHDQVLTJNRSES-BCZIVGSGSA-N	504.656	3.790	0	40	KHAB	biogenic
O=S(=O)(c1ccc(Cl)c(/N=c2\scc(-c3ccco3)n2C[C@H]2CCCO2)c1)N1CCOCC1	15981362	HJQJQPTYNSEEMO-RNKPHZFSSA-N	510.037	3.895	0	40	KHAB	
COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1OC	20017815	MEMXMKFOLRHEFJ-HNNXBMFYSA-N	511.438	3.744	0	40	KHAB	
O=C(NCCCN1CCN(C(=O)c2ccccc2Br)CC1)c1ccccc1Br	20494711	SVNHNUFUUSMOGH-UHFFFAOYSA-N	509.242	3.790	0	40	KHAB	
CCN1CCN2c3cccc(Cl)c3C[C@@]3(C(=O)N(CCc4ccc(OC)c(OC)c4)C(=O)N=C3O)[C@@H]2C1	35877114	KIPYSZPQMVMUOI-WNCULLNHSA-N	527.021	3.572	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)cc3)n2)[C@H](C(=O)NC(C)(C)C)c2ccc(C)o2)cc1	100276104	VFYYSHBEBDMHKQ-SANMLTNESA-N	546.628	3.944	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1F)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100341365	FMYGGEFCHQGSDP-NFQMXDRXSA-N	600.068	3.689	0	40	KHAB	
CC[C@@H]1CCCCN1C(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21	101318941	RMSWRNWUWDKPTP-OAQYLSRUSA-N	568.696	3.621	0	40	KHAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	102930747	IZIWPWIMXKUGAZ-UHFFFAOYSA-N	551.709	3.518	0	40	KHAB	
CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl	103066777	VVKPNVKOQPNDBJ-UHFFFAOYSA-N	531.052	3.823	0	40	KHAB	
CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]23)cc1	105685475	IKXRJUVYEZFYKB-ITBXFTIFSA-N	541.695	3.621	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222415971	NTEFSXXEPLLFCE-OAHLLOKOSA-N	519.973	3.597	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)c(C)c1	222818054	GCLAUNAZFQLQRE-HHHXNRCGSA-N	551.665	3.515	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223061077	BPWRKEBGKAKSHB-CQSZACIVSA-N	548.862	3.561	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223108126	BPMIGHVULXDZFV-SFHVURJKSA-N	527.609	3.846	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223236810	WBWCTYIEDWLBOX-GDLZYMKVSA-N	563.720	3.798	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223779316	AESSWQZBFNTWQQ-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	224057017	BEMRAVNTKRCVFF-OAQYLSRUSA-N	511.619	3.617	0	40	KHAB	
CC[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224580251	ILQXAEVLZQQFAX-QFIPXVFZSA-N	514.475	3.687	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1	224629948	MUTFUMSGZZMASQ-SANMLTNESA-N	595.718	3.745	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1nc(-c2cccc(Br)c2)no1	225052609	UOIIWYXIJJPMQA-UHFFFAOYSA-N	549.447	3.541	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	225164236	XQPRULYWQMHNLR-IBGZPJMESA-N	531.650	3.661	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCO2	225722100	FYFPQOJTPFEGHI-SFHVURJKSA-N	582.517	3.523	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)c1	225928206	DADIFUFNOADYDE-UHFFFAOYSA-N	548.086	3.967	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(Cc3ccccc3)CC2)c1	225942133	YTTBRMWELLTHQK-UHFFFAOYSA-N	505.684	3.881	0	40	KHAB	
CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CCCN(S(=O)(=O)c3cc4c(cc3Cl)OCCO4)C2)CC1	257303959	SJMUAVOHTSRKHE-HHHXNRCGSA-N	598.549	3.779	0	40	KHAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C(=O)NCCC2=CCCCC2)c2ccccc2)cc1	260725362	VEYXXCIGKBMOSW-MHZLTWQESA-N	527.687	3.663	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260751329	QEKWEBOQXOSOBY-JOCHJYFZSA-N	517.692	3.800	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260862727	IRWFTPDQESDFBK-HHHXNRCGSA-N	555.672	3.765	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	260868308	DEQLCQCUMHEILC-RTWAWAEBSA-N	503.665	3.573	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	260880224	BYTJUAHNOTYPQX-VGSWGCGISA-N	512.047	3.967	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccc(C)cc2)cc1Br	260907943	UQYYBPRJPUJDAQ-IBGZPJMESA-N	561.454	3.918	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	260986098	OZGCASXHUVAUBQ-QPPBQGQZSA-N	517.692	3.800	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	261030544	XBZPIWOZTVABEA-ZCYQVOJMSA-N	530.735	3.947	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261046963	LIJQYALOEDBRLU-AMGIVPHBSA-N	597.709	3.918	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	261098188	VKYDSIZDZHAZGO-ROUUACIJSA-N	571.513	3.533	0	40	KHAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2Cl)cc(C(=O)OC)c1	408584607	RXATUWUAEWANKJ-MRXNPFEDSA-N	561.012	3.970	0	40	KHAB	
Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Br)cc4C)cc3C2=O)s1	408691093	YFIMBSHVKYNPAO-UHFFFAOYSA-N	515.345	3.514	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1C(=O)N1CCOCC1	408693158	JPHBPRXQBSUXQK-UHFFFAOYSA-N	580.084	3.731	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C\c3ccc(C(=O)O)cc3)c2=O)=N1	408829148	OLKSLIAWXVFCTE-FBHQFGEZSA-N	501.589	3.634	0	40	KHAB	
CCCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1	408935459	DWTDRMRWYLNULB-HMUDIZEXSA-N	536.650	3.994	0	40	KHAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(C)n(C)c3C)c(=O)n21	408948875	LAWYZUFKYILVMO-GSOQPGDSSA-N	558.498	3.913	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccccc1	409026179	IGZLYUWFBSKPCW-UHFFFAOYSA-N	542.057	3.917	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3ccccc3OCC(F)(F)F)c2=O)=N1	409029767	BEXXFOKBVCOCET-YMFQVDJJSA-N	502.514	3.739	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Cl	409202272	QIWZYFZHACWJRL-RQZCQDPDSA-N	510.305	3.606	0	40	KHAB	
COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O	409203980	ANYIOFJIAHXCLQ-GIJQJNRQSA-N	505.346	3.904	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(I)c1OC(C)C	409400287	NRIRXIJVYGFMTR-SXGWCWSVSA-N	554.337	3.950	0	40	KHAB	
CCc1nccn1CCOc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)c(C)c3)C2)cc1OC	585280738	ACUXZZIGOHFUNH-WJOKGBTCSA-N	550.700	3.624	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)c(C)c1	618256569	JQRQNAUHHWOIQD-UHFFFAOYSA-N	524.609	3.948	0	40	KHAB	
CCOc1ccc(CNC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)COc3ccccc3C(=O)N2)cc1	643584568	QPDFYLSNKXGCGS-SAAIGDAKSA-N	594.753	3.687	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@@H](C(=O)NC2CCCC2)NC(=O)c2ccccc2OCCCCCCN(C)C1=O	1615159564	NWNHBECGTBZUSQ-CPCREDONSA-N	675.871	3.904	0	40	KHAB	
COc1ccc(Cc2nn3c(=O)/c(=C/c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)sc3nc2=O)cc1	2412368	PVWTZUCLOWOOIE-JCMHNJIXSA-N	505.640	3.959	0	40	KHAB	
COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1	6281976	FAJSWVIPEZGUOQ-UHFFFAOYSA-N	507.597	3.636	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2)cc1	7058934	BDJAGEDVYSIZJC-QHCPKHFHSA-N	537.642	3.678	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	8438733	GTBIOFKBSZPREX-PNZYDNNZSA-N	522.623	3.523	0	40	KHAB	
CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O	9430329	KIMFLLMQJHJXMT-YADHBBJMSA-N	515.651	3.562	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)o1	12475534	VHXDUOFDSMQZCD-SANMLTNESA-N	501.543	3.895	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1OC	13029280	OTEJDNZJCKWPGZ-DEOSSOPVSA-N	505.575	3.726	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1	14411975	MFCLINTXMDZURD-UHFFFAOYSA-N	514.531	3.541	0	40	KHAB	
Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c2n1	25357575	YHMMSNZZRLOSHA-UHFFFAOYSA-N	510.399	3.888	0	40	KHAB	
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H]2OC(C)(C)O[C@H]12	38144849	FDZGGUZEWBKPAY-RKHJWFQGSA-N	574.711	3.578	0	40	KHAB	biogenic
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)S(=O)(=O)c2ccccc2)cc1OC	59852754	MVDKZRQUOSHJDE-UHFFFAOYSA-N	611.702	3.745	0	40	KHAB	
O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F	62260662	FNRMNMMETFNKCU-ROUUACIJSA-N	501.427	3.925	0	40	KHAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(C)cc2)C(C)C)CC1	70686447	ZMTBRYUVCMFZBK-ZEQRLZLVSA-N	562.777	3.637	0	40	KHAB	biogenic
CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)N=c3s/c(=C\c4cc(Br)ccc4OC(C)=O)c(=O)n32)cc1OCC	100306099	AIQOREMLUHMIJZ-CBYYHRJHSA-N	615.502	3.893	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)C2)cc1	100411497	IVLBPQLPORZATA-FQEVSTJZSA-N	543.667	3.769	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(C(F)(F)F)N=2	103788777	NCXIHVRLGFBCBT-QUYTYNJFSA-N	594.995	3.936	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc5c(cc4Cl)OCO5)c(=O)n32)cc1	111464920	VALLTWQUEQBYBZ-OVBPWOOMSA-N	526.998	3.578	0	40	KHAB	
CC[C@@H](Sc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)NCc2ccc4c(c2)OCO4)cc1)OCO3)C(=O)N1CCOCC1	150444045	LBQQUZTXVXBDKD-GDLZYMKVSA-N	644.706	3.562	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	163698884	RXTVJVLGSKLMSD-YMSBRDKKSA-N	662.502	3.736	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222429756	XPMQTVJTWWSWGZ-NRFANRHFSA-N	524.083	3.755	0	40	KHAB	
Cc1ccc(C)c(N(Cc2ccc(C(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)cc2)S(C)(=O)=O)c1	222557915	ZFWQGXAKNBXLDH-UHFFFAOYSA-N	541.695	3.723	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222699843	FSKXVIIHIKGLTO-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222858456	WJNIFXXBWLCCPK-RUZDIDTESA-N	588.524	3.610	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222863728	RSMSZCURWFPDNJ-SFHVURJKSA-N	531.581	3.698	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](C)C(=O)NCCC2=CCCCC2)cc1	222932000	QPFZVZDZUSGVSF-DEOSSOPVSA-N	599.750	3.519	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223012385	QXYSOSVTMJFLNT-INIZCTEOSA-N	589.350	3.839	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	223376684	RJXTZEBPEGIECX-AREMUKBSSA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223556306	GBXNZCDXGFSKEX-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
C[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccc(S(C)(=O)=O)cc1	223860660	FILYAWXCXPPZDS-HJPURHCSSA-N	535.043	3.577	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2OC)c2ccc(F)cc2)cc1	223910839	PCTGFXSCXLXWBG-UHFFFAOYSA-N	502.564	3.624	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224741831	NVSNZZFBNZZEJC-FQEVSTJZSA-N	503.640	3.766	0	40	KHAB	
C[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	224745586	ADYUNBNPQFZHLK-INIZCTEOSA-N	534.000	3.662	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224999902	SHPUDPHYFAVJOG-FQEVSTJZSA-N	520.095	3.869	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225224166	HBWQTVWJUDHIAE-LJQANCHMSA-N	538.508	3.712	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225399190	YMUVHELEDRMOOE-RBUKOAKNSA-N	568.534	3.864	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225487529	WHIMEXPRFKRDIN-XUZZJYLKSA-N	545.702	3.726	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225604702	GYKMCPDQFBRRQF-HNNXBMFYSA-N	518.438	3.840	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccn1)Cc1ccccc1	260719769	MOHRNIBIBPCMSF-SSEXGKCCSA-N	570.715	3.800	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	260909190	FOYBPXBQCBUMEL-OALUTQOASA-N	524.083	3.755	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	261075645	QIBQRPGABONCNK-MOPGFXCFSA-N	538.508	3.710	0	40	KHAB	
Cc1cc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Br)cc4Cl)cc3C2=O)no1	408687015	OHQUUODSSGZUKV-UHFFFAOYSA-N	518.707	3.995	0	40	KHAB	
CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)cc1	408703487	SIZWQDPYBWLRDE-UHFFFAOYSA-N	517.629	3.843	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3cc(Cl)cc(Cl)c3O)c2=O)=N[C@@H]1c1ccc(OC)cc1	408730693	HCDSFSGZTGKIHP-JZVSFUAJSA-N	519.406	3.928	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408783639	PMVSRUXLUJNYLH-YVVITCHPSA-N	500.551	3.780	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3sccc3Br)c(=O)n2[C@H]1c1ccc(C)cc1	408827948	LERJUEDTYJESIB-OXRZLYTFSA-N	503.443	3.931	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)C)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408831046	GXMDAOITWFMIAX-QKSFETHESA-N	506.624	3.984	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408862303	FDFDHZSYYVABBH-DBLMTGOPSA-N	557.672	3.908	0	40	KHAB	
O=C(CNS(=O)(=O)c1ccc(I)cc1)Nc1ccc(Cl)c(Br)c1	409004056	WJURJCOQYRCYLB-UHFFFAOYSA-N	529.581	3.624	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409033712	OZTVVEQMWATKCM-HQVJFVNLSA-N	675.760	3.575	0	40	KHAB	
O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	409320667	DRVKXBXVNWZWMK-JOCHJYFZSA-N	554.477	3.696	0	40	KHAB	
COc1ccc(Br)cc1NC(=O)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O	409377865	LSCKPLPCIFXMSB-RTWAWAEBSA-N	542.338	3.932	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)NCC(=O)Nc2cccc(C)c2C)c1	3439608	SBPRVQVIYRZIBK-UHFFFAOYSA-N	524.595	3.600	0	40	KHAB	
COC(=O)C1(NC(=O)[C@@H](CC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)CCCCCC1	6002638	MXPRDGMULCNPOW-HSZRJFAPSA-N	510.587	3.797	0	40	KHAB	
O=C(NC1CCCC1)[C@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc(F)c1	6445902	FCNOVGFTTYTAMM-VWLOTQADSA-N	517.540	3.847	0	40	KHAB	
O=C(CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1)NCCc1ccccc1	9473695	PLELPDKPCXJBOK-UHFFFAOYSA-N	528.678	3.927	0	40	KHAB	
CSc1nc2ccc3nc(NC(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)sc3c2s1	11852815	HFYNRAVQEUKOFF-UHFFFAOYSA-N	506.656	3.901	0	40	KHAB	
O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1	12653640	KCFYZSJLHQDWFO-UHFFFAOYSA-N	519.602	3.997	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@@H](C)C(=O)NC3CCCCC3)n2)cc1	12716592	WTVKBIJJAGHHTC-SFHVURJKSA-N	511.026	3.868	0	40	KHAB	
O=C(N1CCN(CCN2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)CC1)C12CC3CC(CC(C3)C1)C2	22942359	TYLFDKLDHFBTQY-UHFFFAOYSA-N	522.778	3.708	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)Cc3nnnn3C[C@@H]3CCCO3)cc2c1	57642884	VCRFRGVAPRIJCU-QFIPXVFZSA-N	509.010	3.948	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	59418398	YOBBNYIEXKVULP-PNZYDNNZSA-N	506.624	3.939	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OC)c3O)c(=O)n2[C@H]1c1cccc(OC)c1	100306418	GENPOTOBTTXZJG-QAHUDSGCSA-N	542.613	3.658	0	40	KHAB	
Cc1ccccc1[C@H](OC[C@H](O)CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1)c1ccccc1	100901269	PGNYEIFCRDOLDV-JIPXPUAJSA-N	534.600	3.886	0	40	KHAB	
COC(=O)[C@@]1(Cc2ccccc2)N[C@H](c2ccc(OC)cc2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21	100915226	KDZNBNNSMQHVIF-UKWMHNODSA-N	504.970	3.953	0	40	KHAB	
O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1c(F)c(F)cc(F)c1F	101995359	GZUCNTPLJFNDCK-BFMBIBTESA-N	550.472	3.914	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	106333595	IKRKEGAZILAIRC-RISWYLRJSA-N	536.650	3.993	0	40	KHAB	
COc1ccccc1CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222737005	RELZNBOFKQSUFI-JOCHJYFZSA-N	549.693	3.802	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1	222829591	WMZUDZHXBACCRM-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	222943501	VVARTYQGQWUGBP-HXUWFJFHSA-N	557.644	3.592	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223530446	JXMRVFRGYIPZON-IBGZPJMESA-N	538.508	3.591	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223814119	BDZVBTABPRIBAX-DEOSSOPVSA-N	519.639	3.518	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224055475	BTPQQBYABNZLCQ-NRFANRHFSA-N	515.676	3.554	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225197579	HVADYZWYIBWGTQ-SFHVURJKSA-N	576.513	3.850	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225212001	DHMGHDARFGTBKK-SFHVURJKSA-N	584.533	3.566	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	225493480	GOPOCIFYAKYUPS-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225523466	SGYWKUKOOOUVCJ-SFHVURJKSA-N	513.582	3.722	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225613963	RIHSPYYIWKUALO-VWLOTQADSA-N	528.074	3.655	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	260892508	DCQDRLSAZFUPDZ-QGZVFWFLSA-N	522.067	3.641	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260899742	UCHZSCWPYWIOSA-MUUNZHRXSA-N	581.735	3.943	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260923916	URCOIEHHBXFARO-HXUWFJFHSA-N	521.655	3.570	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1C	260938977	ZMUBGWHXRONGOA-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(I)c1OCc1ccccc1Cl	408589046	CSMKBWOFNCPSMV-LZYBPNLTSA-N	556.740	3.900	0	40	KHAB	
O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	408700806	MEGPPXDEMLPVKP-QGZVFWFLSA-N	506.024	3.676	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)c(OCC(=O)OCC)c1	408844227	VLRMOAUXFZJAPQ-IHPIMTRISA-N	697.084	3.878	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@H]1c1ccc(OCC)cc1	408975123	HUSVZXJQGDNEDG-PGNDWZGLSA-N	517.401	3.553	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nnnn4-c4ccccc4)o3)c(=O)n2[C@@H]1c1ccccc1	408994310	ZFRDOJMIPBTNKA-OFVJEAJMSA-N	570.656	3.518	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)C)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409105326	IKXUMPXXIRHZDJ-QTTRZTASSA-N	549.693	3.908	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C4\C(=O)Nc5ccc(Br)cc54)c(=O)n32)c1	409112953	MQNHUTXJHDESIP-QQYUXEJHSA-N	601.482	3.967	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	409120588	QYTZECYZSAKMHO-UHFFFAOYSA-N	570.190	3.609	0	40	KHAB	
COCCCNC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1	409334808	IUQOZCFXKXGHST-SFHVURJKSA-N	638.240	3.592	0	40	KHAB	
O=C(O[C@H](C(=O)NCc1ccccn1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)O)c1ccc(Cl)cc1	409375332	JFBHRWKWOUXUPG-VQTJNVASSA-N	517.321	3.540	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)ccc3OCC(=O)Nc3ccccc3)C2=O)o1	409398625	FFLAPSDILFSPTQ-UNOMPAQXSA-N	509.902	3.830	0	40	KHAB	
CCc1nccn1CCCOc1cc(CN2CCOC[C@@](O)(COc3cc(F)cc(F)c3)C2)ccc1OC	585285915	FCCIKBOTXLXIAT-MUUNZHRXSA-N	531.600	3.844	0	40	KHAB	
Cc1nccc([C@H]2CCCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)n1	643559021	ZAXRSZOKUJZWPL-AREMUKBSSA-N	519.690	3.842	0	40	KHAB	
C[C@@H]1NC(=O)C2(CCCCc3ccccc3OCCNC1=O)CCN(Cc1ccc3nccnc3c1)CC2	643561414	KIWHGDZUEHPAEW-QFIPXVFZSA-N	515.658	3.638	0	40	KHAB	
Cc1cc(C)n(CCNC(=O)c2ccc3c(c2)OCCCCCNC(=O)CN(Cc2ccccc2)C3)n1	643573059	OYBNLFCUJOGTOK-UHFFFAOYSA-N	503.647	3.611	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1OC[C@@H](N)C(C)C)C(=O)O	2037879579	FRGDBMUQAAYHGH-RVTRJAIUSA-N	518.054	3.659	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1OC	906158	OOGONOJKTCOVRK-DWACAAAGSA-N	535.645	3.646	0	40	KHAB	
CC(C)c1ccc(C[C@]2(CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)NC(=O)N(c3ccccc3)C2=O)cc1	2118379	TYSSDOSRRAGTPQ-RBIBLWPWSA-N	538.648	3.903	0	40	KHAB	biogenic
C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1	3315213	KZGDNTNCARUBRM-CMJOXMDJSA-N	553.420	3.995	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1	4647686	DVCUSPOOOWYGQA-AWEZNQCLSA-N	517.510	3.908	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	8400331	XKLSKLLLKDOTSE-CPAOCOBXSA-N	504.608	3.871	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccc2c(c1)OCO2	8876354	YYAHDCGHROJYNX-JPQHPUQJSA-N	509.628	3.611	0	40	KHAB	biogenic
O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)C12CC3CC(CC(C3)C1)C2	9391639	GKXGDSHYKPEKBA-UOPXTMIUSA-N	507.656	3.811	0	40	KHAB	
Cc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)sc2c1	9603809	RMHKMYBFADTCPH-KDURUIRLSA-N	516.689	3.611	0	40	KHAB	
CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)COc3ccccc3)n2-c2ccccc2)s1	11852285	ALNRUJZLRNVXRP-UHFFFAOYSA-N	541.684	3.657	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc2c1CC[C@@H](C)C2	11852968	YFKJIDNSZOQGMN-QGZVFWFLSA-N	563.698	3.765	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)n2C)c1	14357611	KDVQHXWWDRYEGI-UHFFFAOYSA-N	517.721	3.690	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccccc1C(=O)O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	19855640	VZIYFOUZRMMDLD-LQKURTRISA-N	509.628	3.769	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)cc1OC	60060243	UJIOGPVACLITRF-UHFFFAOYSA-N	537.638	3.912	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](CC(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712197	OZLXOQNGWOTNQH-RXWXGCHASA-N	548.599	3.692	0	40	KHAB	biogenic
Cc1ccc(-c2nnn(CC(=O)N(C3CCN(Cc4ccccc4)CC3)[C@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)o1	100277860	FYPNTCQGIUUMQK-IRPSRAIASA-N	603.749	3.833	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1N	100284621	FHORBORFILJJHW-OAQYLSRUSA-N	523.615	3.725	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc(C(F)(F)F)c1	100294678	BTHGTYQWBBMRQT-YADTXGMESA-N	581.613	3.992	0	40	KHAB	
CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4ccc(Cl)cc4N4CCN(c5ncccn5)C[C@@H]43)C2=O)cc1	101391667	XPJLYJVASCWDDZ-YWEHKCAJSA-N	531.016	3.967	0	40	KHAB	
COc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(Br)cc2)cc1N(C)S(=O)(=O)c1ccccc1	102415907	JZZACFXNRXUUOH-UHFFFAOYSA-N	582.498	3.590	0	40	KHAB	
CC12C(c3ccccc3)=C(c3ccccc3)C([C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]31)[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	102445496	YEWQGSQPRAETAP-OHXGSHIHSA-N	580.681	3.808	0	40	KHAB	
Cc1ccc(C)c(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5ccc(S(=O)(=O)NC6CCCCC6)cc5)CC4)nc32)c1	150439709	GOIIKRDAAXHUDS-UHFFFAOYSA-N	639.804	3.771	0	40	KHAB	
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c2ccccc2O1	222653517	OPTUWMQGQZVGTB-SSEXGKCCSA-N	585.682	3.697	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	222658816	NETNQYHIZAMDOF-XMMPIXPASA-N	558.498	3.601	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C	222687388	VVRBRYVUXDMXKN-SFHVURJKSA-N	538.508	3.856	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)c1	222802320	GHHLQLPTULSKNI-UHFFFAOYSA-N	538.047	3.683	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	222885200	BYXUPUKTDCTLDW-HHHXNRCGSA-N	535.666	3.760	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccc(F)cc2)C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1OC	222889784	KSZZHGYZDNNILC-QFIPXVFZSA-N	611.736	3.992	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223148375	RGEMBBMUIIGNKI-MUUNZHRXSA-N	551.709	3.936	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223188653	VNKYREKFGNKDTJ-HSZRJFAPSA-N	502.036	3.667	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223242968	NHPJXTQILRKLGO-HHHXNRCGSA-N	551.709	3.854	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	223256377	DSXBHDQSXHZYQR-GOSISDBHSA-N	512.047	3.887	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	223470689	ZHGSEVJHFLDWFF-MHZLTWQESA-N	537.682	3.795	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1	224278594	NIKRNFCSHOZXCK-UHFFFAOYSA-N	519.667	3.838	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	224540554	OGKGQQUABIROGN-RUZDIDTESA-N	515.676	3.636	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225196085	XSZMYWQWHCHFDI-HXUWFJFHSA-N	521.655	3.714	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225541501	NRWWSPUHIFAGMK-MRXNPFEDSA-N	500.448	3.701	0	40	KHAB	
COc1cccc(S(=O)(=O)N2CCC(COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)CC2)c1	257208017	BKHRCQLJOZNNAS-UHFFFAOYSA-N	550.121	3.671	0	40	KHAB	
COc1cccc(CN(CC(=O)O)C(=O)[C@H]2OCC(=O)N(Cc3cccc(Cl)c3)[C@@H]2c2ccccc2)c1	257246455	IUFBKCILMDYDDO-SXOMAYOGSA-N	522.985	3.931	0	40	KHAB	
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1NS(C)(=O)=O	260851024	BSQPKJFZJUBOPG-DQMJNTIXSA-N	527.672	3.619	0	40	KHAB	
COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cccc1OC	408529596	IPNWINMNVRQGEN-LICLKQGHSA-N	582.372	3.527	0	40	KHAB	
Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)c1	408546509	SZNRYPMBCIAECT-IBGZPJMESA-N	501.630	3.897	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)N1CCN(c2ccccc2)CC1	408560733	PRGRMCUZDSDFSU-UHFFFAOYSA-N	530.444	3.978	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)C2CCCCC2)cc1OC	408625544	XIDOUSGJRKMBOW-FMIVXFBMSA-N	541.714	3.885	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl	408636057	QDPDSJZLDLZYAD-UHFFFAOYSA-N	575.039	3.908	0	40	KHAB	
C[C@H](NC(=O)COC(=O)[C@@H](C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccccc1	408689113	YHYHOJVPKIRZFL-TWRQEEACSA-N	508.574	3.688	0	40	KHAB	
COC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC	408933131	HUEHEQXPGHTUKN-MFOYZWKCSA-N	553.362	3.824	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409033616	MIYIPQOBLLCBPP-CWJUKMOQSA-N	646.674	3.707	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409100829	XAEWIYARSLDTGZ-KEWOFRHOSA-N	581.863	3.955	0	40	KHAB	
CN1CCC(C(=O)NCCCn2ccnc2)(N(CCc2c[nH]c3ccccc23)C(=O)Cc2ccccc2)CC1	575443874	PQZKOTWVDOWWHL-UHFFFAOYSA-N	526.685	3.649	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CCN(C)Cc3ccccn3)CCO2)C1=O	643557681	YZNPXMYPSSBUSY-WJOKGBTCSA-N	536.717	3.935	0	40	KHAB	
COc1ccc(CCN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1OC	934157	BBMKORAWFYHTNY-UHFFFAOYSA-N	544.033	3.775	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1	1375739	BQWRBOPVRBJYJG-UHFFFAOYSA-N	516.583	3.564	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	1770492	PAWFZLULGWFYCV-UHFFFAOYSA-N	520.658	3.761	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc[n+](-c3nc4ccccc4nc3NS(=O)(=O)c3ccccc3)c2)cc1	2374253	GQDWXAMZHTWHRS-UHFFFAOYSA-N	532.627	3.817	0	40	KHAB	
COc1ccc2nc(NC(=O)COC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)sc2c1	2637884	FOLYVMBNHCOXQE-UHFFFAOYSA-N	511.581	3.926	0	40	KHAB	
CCCC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)C1CCCC1	6481271	OFGCJTQUWRRXJT-FQEVSTJZSA-N	500.644	3.602	0	40	KHAB	
Cc1cc(C)nc(SCC(=O)N(Cc2cccnc2)C(C)(C)C(=O)Nc2ccc(N3CCOCC3)cc2)n1	8694482	BQLGEZIUTXXBDO-UHFFFAOYSA-N	534.686	3.863	0	40	KHAB	
CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)cc2)CC1	9282579	VPACYYFYQOELJY-UHFFFAOYSA-N	503.580	3.794	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@H](C(=O)NC2CCCC2)c2c[nH]c3ccccc23)c1N	12467777	ZVVUZGGWPULMCC-QFIPXVFZSA-N	502.600	3.752	0	40	KHAB	
CCOC(=O)C1=NN(c2ccccc2Br)[C@@H](c2ccccc2)N1CCCN1CCOCC1	12558584	NBGSZYYTUNDICQ-QHCPKHFHSA-N	501.425	3.869	0	40	KHAB	
Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccccc2C(=O)O[C@H](C)C(=O)N2CCOCC2)c1C	12634845	RVVPAVDLFZAYSD-LJQANCHMSA-N	502.633	3.806	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1OC	19933587	LDQCUXPRORKISD-QHCPKHFHSA-N	502.976	3.630	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	19940618	BCOZZCHIXHEDDI-RUZDIDTESA-N	503.582	3.689	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccccc4)CC3)cc2c1	19940640	QNOTZVLHULQOAT-HHHXNRCGSA-N	513.646	3.936	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cc(C)ccc4C)CC3)cc2c1	19941426	CTAIOFDNVBLZDR-CUBQBAPOSA-N	527.673	3.784	0	40	KHAB	
C[C@H](c1nc(N2CCOCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1	22053317	BVDPCYXVBAWXLL-OAQYLSRUSA-N	523.703	3.831	0	40	KHAB	
N=C1NC(=O)[C@@H](CC(=O)N(Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2F)S1	33938535	IBSDFTKSNCPRNA-IFMALSPDSA-N	510.616	3.830	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)c(OC)c1	59844837	MWFKMERIEAAHSJ-UHFFFAOYSA-N	573.693	3.712	0	40	KHAB	
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1	97947846	ZULDBKKBESTJCM-UHFFFAOYSA-N	543.667	3.545	0	40	KHAB	
CCOc1ccc(Cn2c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC	98005107	SOOCOVMZRJNWEJ-UHFFFAOYSA-N	607.611	3.909	0	40	KHAB	
COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1[C@H](C(C)=O)[C@H]6C(C)=O)c23)c54	100396468	SVDUCZIGPIYIHQ-HZPDHXFCSA-N	544.512	3.700	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@H](C(=O)c3ccc(OC)c(OC)c3)[C@@H]2C1=O	101103074	JHCQDXIUCNARGN-YAOOYPAMSA-N	538.556	3.889	0	40	KHAB	
C[C@@H]1CN(C(=O)[C@@]2(C)CC2(Br)Br)CCN1C(=O)[C@@]1(C)CC1(Br)Br	102660817	ALRWZORIBKEKMU-OASPWFOLSA-N	579.953	3.838	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2	104991523	DBGUPMGXTDNWCZ-TWVWUCKLSA-N	527.481	3.779	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1	214661568	WGGPZQWAEXPDPJ-KGENOOAVSA-N	560.028	3.651	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222724872	OURAKQUZVUTLKE-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223029370	IGQOIEPELIZWRI-HSZRJFAPSA-N	516.708	3.558	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223553631	GZQVAUHTKMMZGH-JOCHJYFZSA-N	509.672	3.836	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223777352	VEGARYRARFNJMM-HXUWFJFHSA-N	557.644	3.592	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224053400	DYNORSUGZQOPSC-HSZRJFAPSA-N	599.535	3.823	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224656143	QJYWIXVTDSZMPW-LJQANCHMSA-N	506.068	3.972	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccc(F)cc2)cc1	224721983	OTRPRMNGYDJMRO-UHFFFAOYSA-N	541.645	3.568	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224969135	LNCPDXIBFQAKKS-NRFANRHFSA-N	573.712	3.836	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCCc1ccc(OC)c(OC)c1	225165563	KPLUPTXOEQYFCE-UHFFFAOYSA-N	504.649	3.569	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1	225216297	KUZYCHTYLLJUBU-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225334330	NCZMRVYMZIHLLF-SANMLTNESA-N	545.702	3.726	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225449534	HKMJYDDQDILJBY-VWLOTQADSA-N	517.692	3.618	0	40	KHAB	
Cc1ccc(CN(CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1	226041923	QSTNNWILYXBXQI-UHFFFAOYSA-N	557.738	3.514	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C)c1	226070417	QDKCQXRXPFYPCD-UHFFFAOYSA-N	597.803	3.989	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260918004	SGBMJYSDGHHGPN-GOSISDBHSA-N	512.047	3.743	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	261015104	VATPIGKHCMZQFF-YADHBBJMSA-N	547.718	3.972	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	261094630	UUJKHCUZLDKBSQ-ROUUACIJSA-N	524.481	3.547	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)N1CCN(c2ccccc2)CC1	408636220	ZOEUXPBTOPMFBO-UHFFFAOYSA-N	505.640	3.864	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408830687	NKXASVDAYSTKSS-RSCAPRFBSA-N	668.893	3.528	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408936191	FTMIVQVADVLOJS-BYHQVZLYSA-N	563.857	3.841	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(Br)cc1	408997556	NCZREZGUCZSASA-FBHQFGEZSA-N	527.440	3.960	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409029745	AWNRCDAVLAQODB-YJWYJIRDSA-N	717.193	3.743	0	40	KHAB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)c(Br)c3)C2=O)cc1	409086166	GBLOZDPSCJJHCQ-VCHYOVAHSA-N	535.372	3.986	0	40	KHAB	
CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1I	409099985	SMQIMMXKOVSVAG-GZTJUZNOSA-N	505.312	3.530	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c2=O)=N1	409114512	KIWMXEGLXZAZCY-COUQNMRISA-N	568.051	3.571	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O	409236847	HLVAYRWARRMMDR-FYJGNVAPSA-N	531.521	3.512	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)c1	409310734	CRBNKYWCGWQDKH-UHFFFAOYSA-N	608.410	3.698	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cccc(I)c2)c1	409387802	QSTUDQOYJAZLGH-VXKWHMMOSA-N	619.364	3.783	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NC[C@@H]3CCCO3)c(=O)cc1[C@@H](NC(C)=O)CC2	524731955	QKGMURIJYRKTEM-OPHFCASCSA-N	599.750	3.692	0	40	KHAB	biogenic
CCc1nccn1CCCOc1cc(CN2CCOC[C@](O)(COc3cccc(C)c3)C2)ccc1OC	585274555	ZVZQIVXBJIFDBP-LJAQVGFWSA-N	509.647	3.874	0	40	KHAB	
COC(=O)c1cccc(N(C(=O)[C@@H]2COc3ccccc3O2)[C@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)c1	931396	LKOWEVHDPJSPLJ-SVBPBHIXSA-N	546.624	3.878	0	40	KHAB	
CN1C(=O)N(C)C(=O)C(Cc2nnc(-c3ccc(Cl)cc3)o2)(Cc2nnc(-c3ccc(Cl)cc3)o2)C1=O	2638990	QCGJUNKZHDWORB-UHFFFAOYSA-N	541.351	3.915	0	40	KHAB	
O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)Nc1ccccc1OC(F)F	3271677	MEGZFEDFBICDIS-UHFFFAOYSA-N	534.493	3.656	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)cc1	3288200	WGYWIHDNGNYUCD-UHFFFAOYSA-N	518.686	3.830	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1	6075027	HZBKFTVHXSQRPL-NRFANRHFSA-N	502.600	3.675	0	40	KHAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6134227	MQUQPJGKKMOQBV-JOCHJYFZSA-N	527.622	3.518	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1	6601252	FJFKZYSCBDXFRO-IBGZPJMESA-N	515.661	3.583	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1	6601408	APSMLOXQDCFYCH-QFIPXVFZSA-N	527.622	3.912	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	8425169	QQNGCWWEPIXKJC-GVMLUORFSA-N	574.611	3.774	0	40	KHAB	
COc1ccc(CCNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1OC	10300926	JNAISJVGHKSSTM-UHFFFAOYSA-N	512.628	3.883	0	40	KHAB	
Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1F	12482960	BPSBVZDIKLYQGR-HRFSGMKKSA-N	501.562	3.949	0	40	KHAB	
CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O	13678779	FSKDTKKLHUXTMT-UHFFFAOYSA-N	525.627	3.715	0	40	KHAB	
CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	14413062	DPOGYDNAYXZMIA-UHFFFAOYSA-N	511.600	3.678	0	40	KHAB	
Cc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1	19941486	QEVMKIGVBSCKCH-MHZLTWQESA-N	509.589	3.922	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(OC)cc3[nH]c2=O)N2CCc3ccccc3C2)cc1	20080150	QFRGETOCGUPILA-MHZLTWQESA-N	508.582	3.728	0	40	KHAB	
Cc1c(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	20233644	ACOPKOYZSNDELF-UHFFFAOYSA-N	511.003	3.972	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2ccccc2)c1	21577341	TYQIOUKOQQINNF-UHFFFAOYSA-N	502.596	3.562	0	40	KHAB	
COc1cc([C@H](CC(=O)N2CCN(C)CC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc2c1OCO2	97971880	KSFLTEQSOXQOMK-FQEVSTJZSA-N	558.587	3.905	0	40	KHAB	biogenic
CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)sc2cc(C)ccc21	100877204	UXASWFYSQDZUJF-GREHKBSCSA-N	515.657	3.736	0	40	KHAB	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)C1	103090800	PURZOUACTQQBQK-CCLHPLFOSA-N	528.627	3.843	0	40	KHAB	
C[C@H](OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	103099446	UAUZTLKVWSUIIO-NSHDSACASA-N	570.373	3.680	0	40	KHAB	
O=C(O[C@H](C(=O)N1CCOCC1)c1ccccc1)c1cc(S(=O)(=O)NCc2ccco2)c(Cl)cc1Cl	103379239	ZHDVFMWOIUEDIG-QFIPXVFZSA-N	553.420	3.822	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	109992972	ZWHNYABZWQAJHP-MFUBYVTQSA-N	543.041	3.953	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	222528183	HPHOIWCCWPYVJB-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CCOCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223227478	GMZMHLBGVFFIMN-SSEXGKCCSA-N	595.762	3.640	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223385927	BJVCSGUEZNFSBZ-RUZDIDTESA-N	558.100	3.891	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	224099034	IGGJCUWLPNGVAO-KRWDZBQOSA-N	554.507	3.556	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224189665	RGLVRUYZVZVMQQ-DEOSSOPVSA-N	532.682	3.613	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224498013	QYTCVFLQVMWSST-HXUWFJFHSA-N	518.438	3.842	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224540845	VKBRHVSVHDQLGH-SANMLTNESA-N	529.703	3.944	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	224652378	XLBUZGLKYQNQQY-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	224767974	NKYXVRPHWJTSCP-IBGZPJMESA-N	506.068	3.972	0	40	KHAB	
Cc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1	224855653	VDZXDJKGXVQGLD-HHHXNRCGSA-N	559.688	3.838	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224900829	HYRAPFWZUCRFLJ-AWEZNQCLSA-N	536.428	3.981	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	224995731	XVHAAOMTBGKLAE-HSZRJFAPSA-N	567.708	3.984	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccc(F)cc2)cc1	225035175	VDDVOBXPTHQEHY-UHFFFAOYSA-N	515.588	3.972	0	40	KHAB	
COc1ccc(OC)c(N([C@@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c1	225303037	MVZMSHLXMWZORW-AWEZNQCLSA-N	508.647	3.641	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225375928	MLENKRILOWFVMF-LEWJYISDSA-N	533.691	3.582	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225385463	YOJUDTDYYGXONQ-RUZDIDTESA-N	533.691	3.584	0	40	KHAB	
COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)ccc1NS(C)(=O)=O	225421161	FHNWBJAXWPSZRE-LOSJGSFVSA-N	534.667	3.884	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)s1)c1ccc(Cl)cc1Cl	225437883	ZBTUPVXIHPBMOR-UHFFFAOYSA-N	516.407	3.747	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225628069	IQDJLMGMHTWNSS-WMZHIEFXSA-N	523.099	3.675	0	40	KHAB	
CCn1nc(C(C)C)cc1C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCOCC2)C1	257236498	HCLZMZPPJXPSCB-CYFREDJKSA-N	547.494	3.948	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260784823	JSWUCWDYACDNRU-GOSISDBHSA-N	552.093	3.599	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(OC)ccc2OC)c2ccccc2OC)cc1	260846789	ZKLXHVJQWSAOQS-GOSISDBHSA-N	514.600	3.794	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260922015	GSAXSCJNSLPLGH-ZCYQVOJMSA-N	530.735	3.681	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260936495	YSUOKLNEHOFALA-QGZVFWFLSA-N	574.527	3.966	0	40	KHAB	
COc1ccc(C(=O)[C@H](C)OC(=O)[C@@H](CC(N)=O)N2C(=O)[C@@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1	408649450	DMCHCGUTAZESSE-NCGKCMCLSA-N	621.473	3.647	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1	408990934	XCDKOLMVOMVVFY-GJFKPFFXSA-N	522.623	3.604	0	40	KHAB	
COc1ccc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n21	409015596	CNYJLPUQGCYBAY-LNEOCIKXSA-N	579.078	3.839	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(Br)cc1	409028647	PBVXDBUJXSHNJI-UHFFFAOYSA-N	516.417	3.784	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)c(OC)c(OC)c3)c2=O)=N1	409031015	GHCKOFZNYXLXGE-UBXANZILSA-N	543.439	3.578	0	40	KHAB	
CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409103354	WEAXZDUXLJGCAX-MKWGYRPRSA-N	535.666	3.520	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1OS(=O)(=O)c1ccccc1	409147272	XYEDFIGQYANBQZ-ITYLOYPMSA-N	609.682	3.975	0	40	KHAB	
COc1cc(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c1O	409376134	UXPKWDLSAXMKRR-NVMNQCDNSA-N	503.374	3.785	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2cc(OC)ccc2OC)c1	575421295	ITEKFHQGSSIFFP-RNPORBBMSA-N	730.883	3.969	0	40	KHAB	
COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CCCn2cccn2)Cc2cc(F)ccc21	643571874	ORTSVODKZDFGQI-UHFFFAOYSA-N	501.647	3.562	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(NC(=O)c3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)nn1	721342	ATHLTWNVPUNNOA-UHFFFAOYSA-N	549.453	3.949	0	40	KHAB	
COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3cccc(C(C)=O)c3)c(=O)[nH]c2c1	917036	OIINFZTVQPFABH-UHFFFAOYSA-N	520.563	3.859	0	40	KHAB	
O=C(c1ccc2c(c1)C(=O)N(c1ccccc1C(=O)O)C2=O)c1ccc2c(c1)C(=O)N(c1ccccc1C(=O)O)C2=O	3142780	KQBXFXSFTTUBLR-UHFFFAOYSA-N	560.474	3.915	0	40	KHAB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cccc3nsnc23)c1	3433381	VCNIAAKPBRGSOY-UHFFFAOYSA-N	547.014	3.974	0	40	KHAB	
O=C(Nc1nc2c(ncn2[C@H]2C[C@H](OC(=O)c3ccccc3)[C@H](COC(=O)c3ccccc3)O2)c(=O)[nH]1)c1ccccc1	4887500	HXLPIODNCVXLAK-KMDXXIMOSA-N	579.569	3.742	0	40	KHAB	
COc1cc([C@@H](Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)C(=O)NC[C@@H]2CCCO2)cc(OC)c1OC	8685763	FBEFAGBQMWADJQ-BKMJKUGQSA-N	561.701	3.581	0	40	KHAB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cn1nc(-c2cccs2)n(C[C@@H]2CCCO2)c1=S	12635067	GXLKOIJJNJDETA-NRFANRHFSA-N	528.704	3.686	0	40	KHAB	
CCOC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccncc2)cc1	13031086	MKKNBXQDHCBUMY-MHZLTWQESA-N	528.613	3.940	0	40	KHAB	
COc1ccc(-c2n[nH]c(S[C@@H](CC(=O)NCCCN3CCOCC3)c3ccc(OC)cc3)n2)cc1	19881407	LCCPXZMUHYUJDK-QHCPKHFHSA-N	511.648	3.551	0	40	KHAB	
Cc1nccn1-c1ccccc1CNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	22527928	JHFUNFXQNHOKGL-UHFFFAOYSA-N	500.930	3.935	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2cccc(C)c2)cc1	59837808	DJSNWXZDCXFATK-UHFFFAOYSA-N	555.722	3.595	0	40	KHAB	
COc1cccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)c2Cl)c1	97980018	YKNOYDUKWUXUJP-VQHVLOKHSA-N	623.515	3.771	0	40	KHAB	
O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCCN1CCN(c2cccc(Cl)c2)CC1	101051702	GZHOPOKUYVPSLV-UHFFFAOYSA-N	570.097	3.617	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccccc6)[C@H]45)[C@@H]3C2=O)cc1	101149017	FSZDTZYDUGCYOV-KWOCODJBSA-N	531.659	3.857	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	222618448	VHHLZUORBRFUMO-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1	222846902	ZOQORGJDLTUODZ-IBGZPJMESA-N	560.072	3.716	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](CC)C(=O)NC)S(C)(=O)=O	223254478	OOSLMLRAYIRMLL-FQEVSTJZSA-N	514.475	3.875	0	40	KHAB	
CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223512084	YFCBHCWWNKHFFQ-PMERELPUSA-N	581.735	3.770	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223746385	DETVXGZMCWNZRR-AREMUKBSSA-N	558.100	3.891	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223804124	DENGCRAKFZZBBK-QHCPKHFHSA-N	524.083	3.838	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223985052	ROJIGXNMNUCMAQ-VWLOTQADSA-N	575.728	3.736	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	224011835	IKGWXXLJOVWLBX-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(Cl)ccc1Cl	224386678	CSHSYHQEUCYPEF-UHFFFAOYSA-N	592.567	3.909	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	224890315	VNHYHBAQXWVFMC-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225273114	ORMUYDLDRMYULS-ACZWYYKOSA-N	508.446	3.967	0	40	KHAB	
S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1nc(Sc2ncccn2)cc(N2CCOCC2)n1	225995652	MZCONVOWLWDOCD-UHFFFAOYSA-N	558.133	3.943	0	40	KHAB	
COc1ccc(N(CC(=O)NCc2c(OC)cccc2OC)S(=O)(=O)c2cc(C)ccc2OC)cc1	226056679	WUBHDGFTUUQHJD-UHFFFAOYSA-N	514.600	3.541	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCNc3ccnc4cc(Cl)ccc34)C2)cc1	226084335	HXJQKOGUNJBUPS-GOSISDBHSA-N	517.051	3.916	0	40	KHAB	
Cc1ccc(NCC(=O)N2CCC[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)cc1	257290698	QDZLEBWSCDAEEI-MUUNZHRXSA-N	513.082	3.912	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)c1ccc2c(c1)OCO2	408546746	UXNKFIRXISQRMR-UHFFFAOYSA-N	572.448	3.928	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)sc2c1CCN(C)C2	408612124	UGYBXBKKDJZWNR-UHFFFAOYSA-N	625.510	3.961	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408770628	ZRUDCZQULPWFAA-JZRHZWBPSA-N	715.360	3.897	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408825315	JOUROMFWJDOSFQ-BLJGQIRFSA-N	676.529	3.662	0	40	KHAB	
CCOC(=O)COc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2	408829027	MRSVKMBKDKSIPN-GLSAMTQTSA-N	555.052	3.702	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409042971	LZNOCUBMKZZSQV-ZKEKZPBLSA-N	608.713	3.784	0	40	KHAB	
CC[C@H](C)Oc1c(Br)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1OC	409072171	MEINVNDFLWDRKK-NSHDSACASA-N	613.556	3.760	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	409175797	VAFBXYPQPLYRQN-YISBGNHJSA-N	623.731	3.945	0	40	KHAB	
O=C([C@H]1CCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1	618017884	RKCIWVURWBGRRD-DEOSSOPVSA-N	571.715	3.757	0	40	KHAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2cc(C)ccc2C(C)C)CC(=O)N[C@H](CC(C)C)C1=O	643578662	DYEOUZUHFJDCCP-RRPNLBNLSA-N	594.753	3.574	0	40	KHAB	
Cc1ccc(C(C)C)c(OCCNC(=O)[C@@H]2CCC(=O)N[C@@H](CC(C)C)C(=O)N(C)CCOc3ccccc3C(=O)N2)c1	643580489	MXIPQSSUMWESQU-SVBPBHIXSA-N	594.753	3.574	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)NCCCCCCOc3ccccc3C(=O)N2)cc1	1615161908	XXSPZVRZFSDEDY-AFEGWXKPSA-N	713.876	3.828	0	40	KHAB	
CO[C@@H]1[C@H](CO)O[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)C=C([C@@H]4CC[C@H]5[C@]6(C)CC[C@@H](C(C)(C)O)O[C@H]6[C@@H](O)C[C@]45C)CC[C@@H]3O2)[C@H](NC(C)=O)[C@H]1O	1772591408	BMMXADVSBAEGCQ-ALKCBNRGSA-N	707.946	3.775	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)cc3)n2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1	6973507	QZHDLPILUTWGFQ-MHZLTWQESA-N	544.612	3.779	0	40	KHAB	
CC(C)[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)C(=O)c2ccccc21	8712857	OKQRCHLDWUEQDD-SANMLTNESA-N	531.540	3.776	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)cc1	12703046	RSHNRIYZLVFTTN-HHHXNRCGSA-N	526.597	3.893	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	13032263	OHTWBUNBZMILMK-MHZLTWQESA-N	529.597	3.941	0	40	KHAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCC2)cc1)Nc1ccccc1	13496922	CVAQQVORAHKWJZ-UHFFFAOYSA-N	527.668	3.737	0	40	KHAB	
Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)S(C)(=O)=O)cc1	14153298	BXKOECQQYXJZDC-IBGZPJMESA-N	501.630	3.897	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1	16293392	MECALWZQICTNNF-UHFFFAOYSA-N	514.556	3.617	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cc(NC(=O)CCN3CCC[C@@H](C)C3)ccc2Cl)c(=O)n(-c2ccccc2)n1C	17527598	SZIPYDNCIMKNCL-GOSISDBHSA-N	546.093	3.999	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(Br)cc3)CC2)cc1OC	20017863	MTXDHZJYXSAMJZ-HNNXBMFYSA-N	511.438	3.744	0	40	KHAB	
Cc1cccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)c1C	22362336	LOKDVXKRHTWNGO-FQEVSTJZSA-N	500.642	3.780	0	40	KHAB	
Fc1ccc(NC(=S)NCCCN2CCN(CCCNC(=S)Nc3ccc(F)cc3)CC2)cc1	22584823	GHCBMIVHVFPAAK-UHFFFAOYSA-N	506.692	3.636	0	40	KHAB	
CSCC[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O	36369749	NDTASAZCTGYCNE-AVTPUDEUSA-N	534.719	3.964	0	40	KHAB	
CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	38145876	BIFRVMBLXQUSGP-JYFHCDHNSA-N	534.638	3.506	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(Cl)cc2)cc1	59651361	DBRYDPCXCSRSEE-UHFFFAOYSA-N	558.056	3.617	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1C	59929898	XVMFNOQUNCFDMQ-HSZRJFAPSA-N	556.637	3.726	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12	70704476	VLZHGHUMPZNFMC-JOPQPDRSSA-N	548.643	3.661	0	40	KHAB	biogenic
Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCc1ccc(F)cc1)c1ccc(O)cc1	100323833	WPPUISDLIMHMGV-HSZRJFAPSA-N	533.585	3.682	0	40	KHAB	
COc1ccc(CN([C@H]2CCCC[C@@H]2C)S(=O)(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1OC	100328407	MFILXZLBOLYRRX-XTJBDQBJSA-N	566.742	3.931	0	40	KHAB	
CCOC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	100414064	HNFRCZMGCGKCHQ-FIPFOOKPSA-N	609.701	3.742	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccc(SC)cc1	100946238	QFJXUSOHAFSEDP-OFHGOEMBSA-N	529.039	3.902	0	40	KHAB	
CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)co2)s1	101036283	AFADEIHNNLFWJY-VOTSOKGWSA-N	533.584	3.777	0	40	KHAB	
COc1ccc(NC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1S(=O)(=O)N1CCCCC1	102772032	CTHLQPQMXZSVNH-UHFFFAOYSA-N	566.702	3.697	0	40	KHAB	
CSc1ccc(/C=C2/SC(=O)N(CCNC(=O)CN3C(=O)N[C@]4(C[C@@H](C)CC(C)(C)C4)C3=O)C2=O)cc1	103019556	ZASNELPSJGBOBT-UQFWNIQCSA-N	544.699	3.698	0	40	KHAB	
O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1	103305921	JOEGUWLNDWDRJI-UHFFFAOYSA-N	525.428	3.935	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(=O)(=O)c1ccccc1	112246963	VKDONWAPCVXHKU-UHFFFAOYSA-N	528.030	3.955	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1C(=O)N1CCC(C)CC1	112256583	NUSXMPRSIVXZDX-UHFFFAOYSA-N	550.684	3.625	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1cc(C(F)(F)F)ccc1Cl	138683554	DAIKYABBXYXRSR-GFCCVEGCSA-N	518.275	3.687	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1	222570068	CYBIUUXJVBOKIO-MHZLTWQESA-N	579.719	3.902	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223128320	CTXYYVCFFHZQRO-HXUWFJFHSA-N	505.656	3.746	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)COc1ccc(I)cc1	223144760	UADHERYFGIWALE-GOSISDBHSA-N	500.764	3.877	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223169904	YETSYLJJSHUEBI-SANMLTNESA-N	547.677	3.696	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223208471	IGXZZZUKQIEUIU-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223256204	SSBQPZNWEXPYPV-SANMLTNESA-N	565.692	3.656	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224083187	CKTJTYUJKWWWMC-SFHVURJKSA-N	509.619	3.843	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC	224713694	WWMITLOQJSCMLV-SFHVURJKSA-N	596.544	3.708	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225544528	KDAWZKRHZFJPHT-HHHXNRCGSA-N	551.709	3.936	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225552616	PZXBQXKIWBZZJX-SFHVURJKSA-N	512.047	3.967	0	40	KHAB	
CO[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]5[C@H]4CC[C@]4(C)[C@H](C6=CC(=O)OC6)CC[C@]54O)C3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1OC(C)=O	257347011	MNURJIIJOFZLRG-FNFRVFPLSA-N	907.016	3.788	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl	260799563	QCTLDAQCCIJDBL-QGZVFWFLSA-N	512.047	3.886	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NCC(C)C	260950401	SQMQREXJKLZQEU-MUUNZHRXSA-N	593.746	3.945	0	40	KHAB	
CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)[C@@H](O)CCCC(=O)O	299888602	PYSODLWHFWCFLV-DJXLFWBGSA-N	568.733	3.661	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408603016	DVLIXKLRHCWTPC-UHFFFAOYSA-N	544.582	3.585	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccc(F)cc3)S(C)(=O)=O)cc2)c(OC)c1	408705861	OZCCKVBEGSSOLJ-UHFFFAOYSA-N	565.645	3.829	0	40	KHAB	
Cc1ccc(CN(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(C)cc2)cc1	409068266	KZCDCUQXQCCYIV-UHFFFAOYSA-N	535.666	3.567	0	40	KHAB	
C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2cc(Br)ccc21	409126466	OHRNZQPSXNVGSW-MTEVNVADSA-N	589.512	3.700	0	40	KHAB	
CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1OC	409144067	HYZNWTOWXKNNSI-KQWNVCNZSA-N	511.600	3.996	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)ccc1OS(=O)(=O)c1ccccc1	409196706	YSIBAIBMCQEYDU-OYKKKHCWSA-N	582.612	3.909	0	40	KHAB	
COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)c2ccc(C)c(-n3cccn3)c2)Cc2ccccc21	643558070	HYNKSWXXGRDGEH-UHFFFAOYSA-N	545.684	3.687	0	40	KHAB	
CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)[C@@H]3CN(c4ccc(F)cc4)CCN3)CC2)C1=O	643561067	ZKFODAZGEFOTKU-MHZLTWQESA-N	536.692	3.867	0	40	KHAB	
CN1CCO[C@@](Cc2ccc(F)cc2)(C(=O)NCCN2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)C1	643561499	PEJCVKCIJAVLSN-UUWRZZSWSA-N	594.772	3.579	0	40	KHAB	
CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCCc3cn[nH]c3)Cc3ccccc31)N2Cc1ccccn1	643567518	JLIDGLRTODYUJQ-RRPNLBNLSA-N	500.647	3.946	0	40	KHAB	
COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCc3cc(OC)c(OC)c(OC)c3)ccc21	643583825	BXGQKXITPIWSLT-UHFFFAOYSA-N	513.635	3.676	0	40	KHAB	
O=C1c2cc(S(=O)(=O)NCc3ccccc3)ccc2-c2ccc(S(=O)(=O)NCc3ccccc3)cc21	828403	JQGNLZHVKHHOJY-UHFFFAOYSA-N	518.616	3.855	0	40	KHAB	
CCn1cc(C(=O)Nc2nnc(C(C)C)s2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21	860034	CGBCITVLRVJZCJ-UHFFFAOYSA-N	538.605	3.943	0	40	KHAB	
COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2ccc(Br)cc2)cc1	949182	NZVVSRXDHPPKDW-HSZRJFAPSA-N	515.429	3.890	0	40	KHAB	
COc1cc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2cc1OC	1373642	QVUCKVZHNNWBKJ-UHFFFAOYSA-N	514.561	3.922	0	40	KHAB	
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1	2617943	LCKSDSKUKUSINJ-UHFFFAOYSA-N	505.552	3.943	0	40	KHAB	
COc1cccc(NC(=O)CN(C)Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)c1	2650455	HXLFDJNGCFVDOP-UHFFFAOYSA-N	510.186	3.527	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1	3192303	KVBJSKSJFPOGEZ-QFIPXVFZSA-N	541.676	3.763	0	40	KHAB	
CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1	4176871	RSJNFSKOGPZUPK-VWLOTQADSA-N	569.703	3.533	0	40	KHAB	
COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	5461742	HUFIUXDMYKUUQX-ZEQRLZLVSA-N	541.645	3.877	0	40	KHAB	
Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5cccc6ccccc56)CC4)nc32)cc1	6161770	PMBNBXIDKVANHN-UHFFFAOYSA-N	514.611	3.593	0	40	KHAB	
COc1ccc(N2C(=O)[C@H]3C4C=CC(c5ccccc5)([C@H]3C2=O)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]42)cc1	6973765	KAOMPRBGVYBHHH-PMHQWUGQSA-N	534.568	3.753	0	40	KHAB	
CCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21	12497692	YMYVQTOIKWHCPT-IMBSWCNGSA-N	510.587	3.655	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(OC)c(OC)c1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13024115	FHDUGLYNWMXXQB-FNZWTVRRSA-N	523.634	3.502	0	40	KHAB	
COc1cccc(N2CCN(c3ncc4c(n3)C[C@H](c3cc(OC)c(OC)c(OC)c3)CC4=O)CC2)c1	20101895	WMYMBXOQOHCVOP-SFHVURJKSA-N	504.587	3.750	0	40	KHAB	
CCc1ccccc1N(CC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1ccccc1	22303125	QQUPHDSBFAAQDD-LJQANCHMSA-N	500.642	3.725	0	40	KHAB	
Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)n1	29749059	COEFHNNAAOFWHX-UHFFFAOYSA-N	533.477	3.767	0	40	KHAB	
O=C(CNC(c1ccccc1)c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	33010709	VUGFTAHLOMUQSN-UHFFFAOYSA-N	500.020	3.679	0	40	KHAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	39986692	FDJLFLFLSDTXLE-UHFFFAOYSA-N	507.656	3.688	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	60060443	CFRDPTWELMIZEP-XMMPIXPASA-N	547.743	3.864	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)c2ccc(F)cc2)cc1	60060840	IJVHZTKWQYXWKG-UHFFFAOYSA-N	579.672	3.754	0	40	KHAB	
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)cc2)s1	97993279	LAXOHVGGFGDUMB-MRXNPFEDSA-N	549.700	3.574	0	40	KHAB	
CCOC(=O)[C@H](C)Oc1c(Br)cc([C@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)cc1OC	98046109	ADQFIGPERIBNRK-YCRPNKLZSA-N	546.418	3.732	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCCO3)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N	100284391	RCMROYALWZJNLM-HSZRJFAPSA-N	553.616	3.572	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc2nnn(OCC(=O)N3N=C(c4ccc5ccccc5c4)C[C@H]3c3ccccc3)c2c1	103052221	PMPJWNLHJJAIDQ-MHZLTWQESA-N	554.632	3.641	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(OC)ccc2OC)c1	108470031	GGXDBTFTHXKAIP-UHFFFAOYSA-N	500.573	3.551	0	40	KHAB	
O=S(=O)(NC1CCCCCC1)c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccc(F)cc5)c4n3)CC2)cc1	150439014	GRLBLNMCRZJXIN-UHFFFAOYSA-N	643.767	3.684	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222476198	OKGKVTQITXHUQZ-NRFANRHFSA-N	524.083	3.755	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O	222519333	DVDUZJHPGKEREL-QGZVFWFLSA-N	500.020	3.945	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	222542798	QCZWBILTFVZJCG-LJQANCHMSA-N	560.072	3.716	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	222943078	BFOBUOSJADTKLI-DEOSSOPVSA-N	523.655	3.752	0	40	KHAB	
COc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1	223019239	LGAJDHCFCGSPEX-MHZLTWQESA-N	577.703	3.642	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223146585	VUCKFLKDZVSXFR-NRFANRHFSA-N	516.010	3.718	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223346999	JKDPEYCIUDCCRL-HXUWFJFHSA-N	514.475	3.930	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223353238	BTKFIRPKNKZTMW-OAQYLSRUSA-N	528.458	3.515	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224026240	DJYKOSVOFUJTFG-SFHVURJKSA-N	552.093	3.599	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	224636801	DDICJKWJNQIPSP-OAQYLSRUSA-N	511.619	3.965	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224638252	BQAGJYFSUKLBSK-SANMLTNESA-N	571.740	3.913	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224653402	GGMYWUWWBMCMJI-XMMPIXPASA-N	545.702	3.850	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224986143	HEAOXJZTFLOGRV-ZWKOTPCHSA-N	524.481	3.547	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225152766	LOQHROMSAORSRH-HSZRJFAPSA-N	531.675	3.604	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	225465804	DUZTYGWHYRJTJR-OAQYLSRUSA-N	511.619	3.963	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2c(OC)cccc2OC)cc1C	226052941	DARFLLKCIVDTKG-UHFFFAOYSA-N	512.628	3.571	0	40	KHAB	
C[C@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2	245283929	PAYASKFREBQNNI-JCXYWDFNSA-N	554.738	3.708	0	40	KHAB	
O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12	247944496	QQHXORBSITXSRH-VPBXCIAMSA-N	513.937	3.873	0	40	KHAB	
CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CN(Cc3cn(C)c4ccc(F)cc34)CCO2)CC1	257339809	ZDIFQFYQCQWGQA-NDEPHWFRSA-N	529.056	3.785	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(C)c1	260860239	HVDBWPFCMMQFTK-LJQANCHMSA-N	538.508	3.774	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(=O)(=O)c2ccccc2)cc1OC	408610453	QXDVYDKQYLFXOB-UHFFFAOYSA-N	560.632	3.863	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	408733858	BIQQRUCEBHHYKO-RWTNITNYSA-N	664.518	3.915	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC)C2=O)cc1OCC	409091928	VUQBFPTVPCBKSC-NTEUORMPSA-N	505.330	3.688	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1OC	409140515	IKWWBFLHZHWQOZ-HMAPJEAMSA-N	590.054	3.802	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	409163118	MBHCRABEFLKRMZ-LIJYRGQQSA-N	683.783	3.581	0	40	KHAB	
COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409177956	HWITVZXXOBDXTL-UHFFFAOYSA-N	516.547	3.772	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2Cl)c1	409375174	GRVHYDWYXIRAGB-VXKWHMMOSA-N	527.913	3.832	0	40	KHAB	
CC(C)C[C@H]1C(=O)N(C)CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CC(=O)N1C	643574776	QARYHZVOXVDWOE-JXFVGPSASA-N	715.867	3.860	0	40	KHAB	
CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)Cn2cc(C(F)(F)F)cn2)Cc2ccccc21	643580417	XJWUUNBVDOZYAI-UHFFFAOYSA-N	528.579	3.975	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	669740	CBTNIRNWXOVPCF-PNZYDNNZSA-N	517.607	3.687	0	40	KHAB	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3249752	CDTKPJXKSYCDKV-UHFFFAOYSA-N	535.651	3.686	0	40	KHAB	
COc1cc([C@H]2c3cc4c(c(OC(=O)c5ccncc5)c3C[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	4777988	GEXXGRBHAHTXHD-XARZLDAJSA-N	519.506	3.533	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6601246	VAJVIRWZLGEACT-NRFANRHFSA-N	527.622	3.660	0	40	KHAB	
COc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)c1	8904510	HFTSOMJNKDWJKM-UHFFFAOYSA-N	505.040	3.789	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OCC	9008660	HJTLMULICZMMSV-XSZPGNIMSA-N	501.608	3.689	0	40	KHAB	
CC(C)C[C@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21	13688896	FAJWQPQVTPRPQA-NIVHOULJSA-N	508.553	3.906	0	40	KHAB	
COC(=O)c1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	19856096	NIJWJLXLSBEIRW-UHFFFAOYSA-N	512.584	3.941	0	40	KHAB	
Cc1cc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(Cc4cccnc4)CC3)c(=O)[nH]c2cc1C	22866239	RDTCTPJQDHDUIT-MUUNZHRXSA-N	538.631	3.621	0	40	KHAB	
COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)N[C@@H](C)CCc2ccccc2)cc1OC	27100775	HCTIJBNEXWFTSN-NBGIEHNGSA-N	508.640	3.957	0	40	KHAB	
COCc1nn2c(C)c(C(=O)N3CCN(c4ccccc4)CC3)nnc2c1-c1ccc(Br)cc1	40372554	HQJHZUMIKRTLDL-UHFFFAOYSA-N	521.419	3.971	0	40	KHAB	
Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)c1	44947389	VBVNHCYBFSONIZ-UHFFFAOYSA-N	516.645	3.684	0	40	KHAB	
C[C@H](NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1	59987757	SFFKLGXFKKUSIE-INIZCTEOSA-N	525.023	3.955	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N	100284409	PXUVGPDLKMMFSQ-QFIPXVFZSA-N	527.597	3.935	0	40	KHAB	
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1	100777123	KNKLOMDMKABDAR-BJESRGMDSA-N	517.667	3.661	0	40	KHAB	
CC[C@H]1CCCCN1C(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21	101318944	RMSWRNWUWDKPTP-NRFANRHFSA-N	568.696	3.621	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc2)cc1	139722385	HDROZECZKRUOCJ-UHFFFAOYSA-N	523.596	3.639	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1	165391227	IYMPXDQHSOAWRW-UHFFFAOYSA-N	509.024	3.654	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NCc2ccc(C)cc2)cc1	222945553	JYJGKADYGWRYLH-HSZRJFAPSA-N	551.709	3.968	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	223023846	BZDKYDIBGNTMOU-SFHVURJKSA-N	524.481	3.549	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223375444	FXABPAVHIFSJSK-JOCHJYFZSA-N	524.083	3.837	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223430203	PMVPBQNUUDDOCX-VWLOTQADSA-N	637.515	3.973	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223669134	QJXPVNYUHYKPFR-RUZDIDTESA-N	547.718	3.972	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224003010	NNXOPCOGEYTPCY-MUUNZHRXSA-N	549.693	3.822	0	40	KHAB	
CCc1ccc(OCCNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1	224003591	XBJVFECCXBACLM-UHFFFAOYSA-N	507.656	3.564	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224127008	NPMSJWBLIBRYOI-QFIPXVFZSA-N	506.068	3.972	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224970038	MGQMUAXRIFCBAG-QGZVFWFLSA-N	514.475	3.866	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225157326	DRXWMXMOMKLCBL-IBGZPJMESA-N	552.093	3.949	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225181077	BUGFJMGJQZIVBQ-SFHVURJKSA-N	512.047	3.887	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225560958	PRZKVHAXVIOABA-MRXNPFEDSA-N	500.448	3.701	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225663626	PSIBNNANOMYOPF-KRWDZBQOSA-N	514.475	3.949	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NC(C)C)cc1	225674494	MJTILDMEZSUTMW-NRFANRHFSA-N	601.697	3.989	0	40	KHAB	
S=C(NCC1(c2cccc(Cl)c2)CCCCC1)Nc1nc(N2CCOCC2)cc(N2CCOCC2)n1	225987912	WHXXBPNOMZJJLR-UHFFFAOYSA-N	531.126	3.992	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)c2ccccc2OC)cc1	260764511	UJPQYQGMAQFLJK-OAQYLSRUSA-N	571.671	3.980	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260864175	YVXRXVBNLQAUIQ-AREMUKBSSA-N	507.656	3.998	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	260887920	CSDPQAUNIDWJAJ-FYYLOGMGSA-N	517.692	3.616	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	260923747	GVPCOTQKLGVRMN-MOPGFXCFSA-N	524.083	3.755	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	260967043	LUCSVAUDKHIKOL-BWKNWUBXSA-N	517.692	3.964	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	261002390	RWLRBMQZNMEQFP-ROUUACIJSA-N	538.066	3.557	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Br)c1OCc1cccc(F)c1	408548568	IVQSFBFYTWWSST-RQZCQDPDSA-N	507.312	3.632	0	40	KHAB	
NC(=O)C[C@H](C(=O)OCc1ccccc1F)N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21	408666524	UZSSTZGRZWTIRR-AAWHCLRQSA-N	567.400	3.706	0	40	KHAB	
Cc1c(NC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C3(Br)c3ccccc32)c(=O)n(-c2ccccc2)n1C	408674144	XQYSBEVKJOGABU-WNTIQRTOSA-N	597.469	3.822	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)cc1	408704167	YDHKYQWQUNJFOY-UHFFFAOYSA-N	507.678	3.843	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408821763	APJUDYRZPAPKBX-IGSWSUAKSA-N	585.476	3.885	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408905917	GIJCOTSCKMQSFM-FGGAIWKESA-N	513.015	3.859	0	40	KHAB	
COc1ccc(Cl)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n21	409155707	MJGRPSBTLXGITF-NQMRHMFFSA-N	649.169	3.662	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(Cl)c1OCC(=O)OC	409196712	WHJDAHWDSYDAPG-JCMHNJIXSA-N	574.055	3.676	0	40	KHAB	
O=S1(=O)C[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)[C@@H](NCc2ccccc2)C1	575422106	MHIZATJQUMSWII-WUFINQPMSA-N	520.676	3.986	0	40	KHAB	
CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(Cl)cc2)CN(C(=O)CCn2ccnc2)CCO1	585287466	XPALJCOJFQBGAS-HHHXNRCGSA-N	511.022	3.652	0	40	KHAB	
CCOc1cc(CN2CCC(Nc3ncnc4sc5c(c34)CC(C)(C)OC5)CC2)ccc1OCC(N)=O	585291671	BABVNZACTXKOKO-UHFFFAOYSA-N	525.675	3.882	0	40	KHAB	
Cc1cc(C)nc([C@H]2CCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)n1	643558796	ROGKWVPXEQVEGF-RUZDIDTESA-N	519.690	3.761	0	40	KHAB	
O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	831027	NQSRRVDPIUHVKK-UHFFFAOYSA-N	504.244	3.995	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc1	931980	QIVIQHPTJOGABK-LJAQVGFWSA-N	520.593	3.921	0	40	KHAB	
CCN(CC)CCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1	6511229	GQZLUXLOESYWGH-AREMUKBSSA-N	539.656	3.741	0	40	KHAB	
COC(=O)c1ccc([C@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)[C@@H]2COc3ccccc3O2)cc1	6904125	JCZSLVXYYHCSJX-DURWQBQJSA-N	536.625	3.811	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1	7059749	LGMXMJITJATFAD-HSZRJFAPSA-N	537.642	3.678	0	40	KHAB	
COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1C[C@@H](NC(=O)CC(C)(C)CC(=O)O)C[C@H]1C(=O)N2	8296949	GBLDMXPMJQNZRZ-JXFKEZNVSA-N	513.978	3.558	0	40	KHAB	biogenic,in-vitro
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2F)cc1	12483086	KPBPAIUDBLUTHE-KDYSTLNUSA-N	517.561	3.649	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1Cl	12486589	JCAYQGRIYXRHPU-NBGIEHNGSA-N	525.989	3.741	0	40	KHAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4c(C)cc(C)cc4C)cs3)c2)CC1	12694547	ARFPPKGWZDZZEF-UHFFFAOYSA-N	512.657	3.840	0	40	KHAB	
COc1ccc(OC)c([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1	13029040	YFMPNLHESANKAM-RUZDIDTESA-N	505.575	3.726	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1ccc(OCC)c(OC)c1	13029579	YRZXEONVWBXCGW-MUUNZHRXSA-N	537.661	3.894	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1	13145507	AFVCHAIISVLXMP-UHFFFAOYSA-N	514.069	3.797	0	40	KHAB	
COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]32)cc1	18252428	ZRKNTBZKTMDLDC-DMTNHVFBSA-N	526.528	3.505	0	40	KHAB	
O=C(O)c1ccc(NC(=O)c2cc(I)ccc2I)cc1O	20139313	LHBUJWLKLSQYGO-UHFFFAOYSA-N	509.037	3.552	0	40	KHAB	
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc12	22870331	QCLMBPTVJAGRAQ-NDEPHWFRSA-N	541.656	3.882	0	40	KHAB	
CC[C@H](C)[C@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O	31166963	IJYTXOHZOXDJGZ-LGSKXYQBSA-N	515.647	3.725	0	40	KHAB	biogenic,in-vitro
CC(C)(C)NC(=O)[C@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]12O3	33939842	QUSLPIAADKCCHA-LDTWXCKZSA-N	514.066	3.744	0	40	KHAB	
Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@@H]1c1c(C)nn(C)c1C	35678741	CRZOLSVNWPMZBE-AQWTWLKTSA-N	502.615	3.971	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c2ccccc2)cc1OC	60060145	UXUDWXBISCJVRT-UHFFFAOYSA-N	611.702	3.745	0	40	KHAB	
CC(C)C[C@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12	98006372	MQORFJWRNILJKM-PLSDRPBFSA-N	548.643	3.642	0	40	KHAB	
Cc1cccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC2CCCCC2)c1C	100294611	RHWHPZIUMAVLTH-JVKYNMQJSA-N	541.670	3.590	0	40	KHAB	
Cn1c(=O)c2c(nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2CCc2ccccc2)n(C)c1=O	100828262	BGPFFLHWVVMIFL-UHFFFAOYSA-N	548.691	3.584	0	40	KHAB	
Cc1c(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c(=O)n(-c2ccccc2)n1C	113946365	JRMREGKLAZFYQL-QHCPKHFHSA-N	539.013	3.733	0	40	KHAB	
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O	150594247	ZUTLXLYYUSGCQH-SGSYVLSZSA-N	734.774	3.664	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222610973	MXQKVSXUZPDTNG-RUZDIDTESA-N	618.550	3.618	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c2ccccc2O1	222628649	WONRCWLZWFFHRN-NDEPHWFRSA-N	563.676	3.787	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	222893210	VDIUNAVVEHHMJQ-SANMLTNESA-N	547.718	3.972	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	222940723	JNJSHXLWIHNTRM-XMMPIXPASA-N	501.693	3.916	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	223162199	VGCPVFBYLGCRFQ-MHZLTWQESA-N	539.673	3.833	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	223523089	NROOEPDUOKJFRT-OAQYLSRUSA-N	511.619	3.883	0	40	KHAB	
COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C(C)C)cc3)no2)cc1I	223588516	KXHSNASFTLBJKV-UHFFFAOYSA-N	513.357	3.952	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223617709	FYDKIUDXOJYKIP-QHCPKHFHSA-N	574.486	3.914	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCOc2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	223902205	KOBWGJVVEGPAED-UHFFFAOYSA-N	502.564	3.624	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224251533	WRXDJQQXSLTXTH-AREMUKBSSA-N	565.692	3.905	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224547180	DCUYFKXIIOWCFJ-SANMLTNESA-N	529.703	3.890	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224905277	WRXQCBZKYJZXBF-KRWDZBQOSA-N	514.475	3.866	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	225466289	OXCZJBUTHJZXSE-INIZCTEOSA-N	544.899	3.812	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225679716	IFSIDIGAFNOXRY-NRFANRHFSA-N	533.691	3.582	0	40	KHAB	
COc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)c1	225800737	LWWJYKFWQLKNHL-UHFFFAOYSA-N	509.628	3.853	0	40	KHAB	
COCCO[C@H]1[C@@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@@H]1n1cnc2c(N)ncnc21	230402182	JCXHIHKUTBGDNV-BLWSJZLUSA-N	627.698	3.724	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260737187	LKGAELBYQYPBOL-LJQANCHMSA-N	524.083	3.837	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260766311	GNVDHBWMIIHHSD-OAQYLSRUSA-N	515.676	3.718	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260818293	VIORGRNHNLNXDB-OAQYLSRUSA-N	515.676	3.554	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	260882336	IXSGKVSPHZCQKI-ROUUACIJSA-N	513.582	3.803	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl	260997903	RCUAIWOHVCUOJR-GOSISDBHSA-N	524.083	3.755	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	261022856	VSQRHZDFFZKCRH-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
COc1ccc(CCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408546088	CCUUZAYWBRVSLB-UHFFFAOYSA-N	519.019	3.920	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1	408615457	AILLYZDSXUBEAY-UHFFFAOYSA-N	511.600	3.539	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1OCC	408972655	QHQZCJZDRUCORT-DBLMTGOPSA-N	780.634	3.777	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408985283	KESBQPLOJSBABS-PLQXQRLBSA-N	692.528	3.744	0	40	KHAB	
CSc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(C)cc2)cc1	409025889	ZQRZXYKNCYWMDN-UHFFFAOYSA-N	553.706	3.985	0	40	KHAB	
CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OC)c(I)c2)C1=O	409103676	DYRDNMCECMZLRI-IZZDOVSWSA-N	573.146	3.504	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2	409268542	VLGMNXNTSUDWKN-UHFFFAOYSA-N	550.374	3.532	0	40	KHAB	
Cc1ccc(NC(=O)CSC(Nc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c(Br)c1	409379902	BHSIFZKXVPOXIS-UHFFFAOYSA-N	517.405	3.803	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4cccc(F)c4)c(OC)c3)C2=O)o1	409401433	UADWZRUZHXAJAN-GRSHGNNSSA-N	510.474	3.894	0	40	KHAB	
Cc1cc(OC[C@@]2(O)CN(Cc3cccc(OCCCn4cccn4)c3)CC[C@@H]2O)cc(C)c1Cl	585281770	REROTRVOJURQOS-BDYUSTAISA-N	500.039	3.999	0	40	KHAB	
COCC(=O)N1CCCN(C)CCN(S(=O)(=O)c2cc(C(C)C)c(OC)cc2C)Cc2ccccc21	643558159	KMZMYYMVBUZTBD-UHFFFAOYSA-N	517.692	3.633	0	40	KHAB	
C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)CCc3ccc4c(c3)n(C)c(=O)n4C)CC2)CNC1=O	643561900	KANDDTJBTOQBKB-JOCHJYFZSA-N	532.685	3.729	0	40	KHAB	
COC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)Nc2ccc(I)cc2)cc1	1320886	GNBUIPKNRKWMDR-UHFFFAOYSA-N	588.383	3.960	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2)cc1	6601740	AARAKPNUGDHIRW-RUZDIDTESA-N	559.648	3.936	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1ccccc1	8443136	SQVOQFSRBILWOM-NLZIUFDSSA-N	514.559	3.757	0	40	KHAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(I)cc2)S(C)(=O)=O)cc1Cl	10313929	OLCNXLJYBBPUIH-NSHDSACASA-N	508.765	3.746	0	40	KHAB	
O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccc2c(c1)OCO2	32127118	SYQTVIBORZGGIL-UHFFFAOYSA-N	512.975	3.751	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	60060827	LJRIEMQSKNJONL-UHFFFAOYSA-N	564.085	3.967	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1ccc(CN2CCOCC2)o1	100275641	YLBQXQSODNLQHT-NAKRPHOHSA-N	535.616	3.930	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NCc4ccc(OC)cc4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100432178	YKFDGNKSRMIKDO-SSZRAVJVSA-N	587.717	3.552	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)cc1	101063388	INPYUMODYYMMGD-LAJGZZDBSA-N	506.558	3.923	0	40	KHAB	
CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OCC)c1OCC	101670256	NTBYYUDSFSRPBS-VWLOTQADSA-N	575.710	3.611	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	105497699	LGXPLXYFNODQAQ-ZGOFBEGVSA-N	544.629	3.977	0	40	KHAB	
CO[C@@H]1[C@H](O)[C@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]6CC[C@@]5(O[C@H]5OC(=O)C[C@H]56)[C@@H]4CC[C@@H]3C2)O[C@@H](C)[C@H]1O	119163938	ADDYOHTYICXYDD-IQVMSBQFSA-N	534.690	3.554	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1	215903030	CIQCBPRELVAAEB-UHFFFAOYSA-N	561.657	3.837	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1	216015405	YMXGFQJEAPINPI-UHFFFAOYSA-N	557.694	3.931	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223225151	FUGKKZMBIHKMAP-NDEPHWFRSA-N	551.709	3.623	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223349581	UKSJBNNBXODVEU-LJQANCHMSA-N	612.317	3.917	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223375385	FXABPAVHIFSJSK-QFIPXVFZSA-N	524.083	3.837	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)NC)c2ccccc2)cc1	223448684	VFJBGTROGOCYIO-AREMUKBSSA-N	511.619	3.573	0	40	KHAB	
CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223463625	QXMWEMVBNSVUQL-MHZLTWQESA-N	523.630	3.715	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(F)cc1	223990752	KLKIQEHNWNLPPX-NRFANRHFSA-N	571.671	3.982	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1	224013745	WEAQIHJTZRBASH-JOCHJYFZSA-N	553.681	3.843	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224056412	VOKZUELACIAURI-SFHVURJKSA-N	522.067	3.591	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224184538	XIISPFZKLYEWMM-DEOSSOPVSA-N	543.686	3.746	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	224538932	HESVQIFYLBKFHV-AREMUKBSSA-N	541.645	3.973	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224581587	RDJJXZSMNQKLMX-VWLOTQADSA-N	529.703	3.944	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1	224630716	SHYMERFZHZIEGA-MHZLTWQESA-N	609.745	3.787	0	40	KHAB	
Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)s1	224638244	SWQBSYNGYDTEJT-UHFFFAOYSA-N	549.432	3.732	0	40	KHAB	
COc1ccc(N([C@@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1OC	224978899	NVSNULHEGYRDCW-AWEZNQCLSA-N	508.647	3.641	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225117638	DGRWVXFCCPLHFW-SANMLTNESA-N	528.719	3.864	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225317578	UZWHBYPOHDXEBA-SANMLTNESA-N	587.739	3.879	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225479096	CLNLXESJOMOBPK-HHHXNRCGSA-N	597.709	3.919	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225624055	HTIALZUAXYVEAX-QGZVFWFLSA-N	529.490	3.548	0	40	KHAB	
Cc1ccccc1CN(CC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1	226068512	NKABMUHYJAMGMF-UHFFFAOYSA-N	590.167	3.983	0	40	KHAB	
CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccccc1)c1ccccc1)S(C)(=O)=O	260719650	LAOPKHQKGVAILX-VWLOTQADSA-N	514.047	3.618	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260818005	WZAOHOALNXTEAH-OAQYLSRUSA-N	517.692	3.882	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260871369	AZIHSJXWCGDSRI-ROUUACIJSA-N	522.067	3.641	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1	408594364	QBZLMZVVFYVTEN-NRFANRHFSA-N	533.002	3.672	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C(=O)N1CCOCC1	408625794	UFEMROJELOWYPF-UHFFFAOYSA-N	519.667	3.563	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1I	408903314	QQXJTIVIWNISIB-SXGWCWSVSA-N	585.217	3.766	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C\c3cccc(OC)c3OCC)c2=O)=N1	408923495	FKSKPVCMAIVXOS-IVNHJSRESA-N	536.650	3.994	0	40	KHAB	
O=C(O)COc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1I	408929033	PAMLYIVJQCPGIH-OVCLIPMQSA-N	557.138	3.610	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	408974963	GUZSTSNKEIXULY-CVGPFBNFSA-N	587.492	3.977	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409047866	NOIRZALDFOOLGY-PHCZALNASA-N	588.686	3.585	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c2=O)=N1	409164675	LXNPPELJYPTXAC-MFISQUFLSA-N	684.609	3.587	0	40	KHAB	
CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccc2ccccc2c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O	409177508	BMVSKMVSUQXQGI-NRFANRHFSA-N	548.400	3.972	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C3\C(=O)N(CC(=O)OCC)c4ccccc43)c2=O)=N1	409390200	SZNULQKIQMSADN-JRXCRPKVSA-N	624.115	3.520	0	40	KHAB	
Cc1cc(C(F)(F)F)nn1CCC(=O)N1CCOc2ccccc2Oc2ncccc2C(=O)N(C)CC1	643567009	PFNOYILWWJRLRN-UHFFFAOYSA-N	517.508	3.781	0	40	KHAB	
Cc1ccccc1CN1CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](C=CCOc3ccccc3C1)C2	958317848	SLJCIDNNPBIYMS-BDYUSTAISA-N	517.670	3.659	0	40	KHAB	
Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(SCC(=O)Nc1ccccc1)n2Cc1ccccc1	725583	RCBMICIOOWYACT-UHFFFAOYSA-N	511.607	3.724	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C(C)(C)CC)cc2c1	927925	PYHDCRVLLIRXEI-UHFFFAOYSA-N	504.591	3.990	0	40	KHAB	
CCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CC(=O)Nc5ccc(F)cc5)c5ccccc54)c(=O)n3n2)cc1	1890580	XZAXKXUWCKUOBQ-IZHYLOQSSA-N	555.591	3.649	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N	6462009	QUYSWWVMIUBPCB-OAQYLSRUSA-N	511.623	3.694	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1	8774661	IZKQCBDBZHVWFU-DHZHZOJOSA-N	541.022	3.591	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N	12473431	LDEZFWRISUVVQX-OAQYLSRUSA-N	513.570	3.939	0	40	KHAB	
COc1ccc(CN(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	12489262	IKTWVIHDCBLDBT-JYFHCDHNSA-N	521.639	3.552	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H](C)NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H]3c4ccccc4C(=O)N23)cc1	16033095	IMDLEIHGAJGDEZ-WEMJSJANSA-N	522.605	3.510	0	40	KHAB	biogenic
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4OC)CC3)cc2c1	19940633	PIBKTKIBCQELSI-MHZLTWQESA-N	529.645	3.949	0	40	KHAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl)C(=O)NC[C@H]1CCCO1	25397637	FRQDRJVGBKIXPP-XJKSGUPXSA-N	501.388	3.635	0	40	KHAB	
COc1cccc(CN(C)C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)c1OC	32735831	GDMGHVASSKECIA-QFIPXVFZSA-N	524.643	3.789	0	40	KHAB	
N=C1NC(=O)[C@@H](CC(=O)N(Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2F)S1	33938536	IBSDFTKSNCPRNA-IRLDBZIGSA-N	510.616	3.830	0	40	KHAB	
CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1	58633062	IVKNZCBNXPYYKL-UHFFFAOYSA-N	646.859	3.921	0	40	KHAB	biogenic,in-vitro
CC(C)c1ccccc1OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	84466238	ANJWGYQQGXYHGI-HSZRJFAPSA-N	501.627	3.617	0	40	KHAB	
Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2cc(C)ccc2C)c1	97985176	HZHLFPZNTQYFQP-UHFFFAOYSA-N	634.784	3.874	0	40	KHAB	
COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(C(F)(F)F)cc4)nn23)cc1	97990175	MBEXTXXJGYEJCC-UHFFFAOYSA-N	530.532	3.855	0	40	KHAB	
COc1cc(C(=O)N[C@@H](CCSC)C(=O)OCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(OC)c1OC	102977666	FTDLBSWJYZYPKW-NMAWHOPDSA-N	562.729	3.828	0	40	KHAB	
Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(S(=O)(=O)NCc4ccco4)cc3)c2)c(=O)n(-c2ccccc2)n1C	150424336	MSEPJYLUUIJPIJ-UHFFFAOYSA-N	635.724	3.633	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222508399	RSPBWAFZDLLNLE-AREMUKBSSA-N	525.646	3.595	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	222730685	ZDGNVZLCJQCOLF-KRWDZBQOSA-N	512.047	3.886	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223224140	WIQACZPWBAZUAG-OAQYLSRUSA-N	537.126	3.903	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	223461999	XCFPGTWMIRGXRV-JOCHJYFZSA-N	517.692	3.883	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223476991	PDKCPEIAPIWNKL-RUZDIDTESA-N	529.609	3.507	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224578511	NLRPHSGJYZKAJB-AREMUKBSSA-N	529.703	3.944	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224843525	IUPQCJINGYOHDA-SFHVURJKSA-N	524.058	3.966	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	225057492	ZHMMTSIGEUWXPC-JOCHJYFZSA-N	583.682	3.778	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225113440	UYLFLPBQOWQCJW-QFIPXVFZSA-N	538.508	3.857	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225159845	GQXIIVICYOQNQE-SFHVURJKSA-N	507.603	3.597	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	225530873	QIZQJWIWEHUEKT-MHZLTWQESA-N	521.683	3.764	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	260927565	ANEUIXHSWYWCQP-GOSISDBHSA-N	594.528	3.810	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)cc1	408555381	FWGADABSCWFEML-UHFFFAOYSA-N	572.083	3.925	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1	408594292	PPRJRFXQJJMUFB-CYBMUJFWSA-N	531.414	3.837	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)CC1=O	408648546	YOLBYLSRVKJTRQ-DSRGCBRRSA-N	532.980	3.865	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)cc1	408690252	UOFKSXMWCGIUOX-IMRHEYAYSA-N	506.555	3.975	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	408849865	ZYBNCVYBBLXWSR-LWUPDDLQSA-N	520.607	3.511	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)c(OC(C)=O)c(OC)c4)c(=O)n32)cc1OCC	408933979	CAVXAUQFLRKWGW-RLMQVFMBSA-N	631.501	3.512	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032624	CPYOOOSGUWBLJR-YLKQWKBVSA-N	660.701	3.795	0	40	KHAB	
COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(Sc5nc(C)cc(O)n5)o4)c(=O)n32)c1	409102083	UTWLJIOJXGLUDP-BAZHDFBLSA-N	608.698	3.752	0	40	KHAB	
O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1)NC[C@@H]1CCCO1	409194238	IKXCTJYWPJTANE-KRWDZBQOSA-N	501.830	3.589	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2ccc(O)c(Br)c2)C1=O)Nc1ccccc1N1CCOCC1	409197310	BBMBGCCAVZYGFE-XDHOZWIPSA-N	518.389	3.666	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1OC	409237141	JMADKXHNVWUIBG-YBFXNURJSA-N	504.948	3.966	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	409275524	VKZUNHCTQXONFU-CINCIDGWSA-N	581.691	3.653	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCc3nc(CC)no3)CCO2)C1=O	643556448	MLQHDWSSIHZCNI-NDEPHWFRSA-N	512.651	3.596	0	40	KHAB	
CCOc1ccc(-c2cc(C(=O)N3CCO[C@]4(CCCCc5ccccc5OCCN(C)C4=O)C3)n[nH]2)cc1	643557521	UFNZIVRYOBYKKU-SSEXGKCCSA-N	532.641	3.950	0	40	KHAB	
CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)CCN3CCN(c4ccccn4)CC3)CC2)C1=O	643562226	GXTSUBPTYBEELU-UHFFFAOYSA-N	547.744	3.856	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccc(Cl)cc1	903564	LPXUARHWEKYZTN-NRFANRHFSA-N	527.025	3.881	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cccc(-c3nnc(SCC(=O)O)n3Cc3ccccc3)c2)cc1	2618886	COKQPUBUPCOQJG-UHFFFAOYSA-N	510.597	3.980	0	40	KHAB	
Cc1c(NS(=O)(=O)c2ccc(Cl)c(C(=O)OCC(=O)N(C)c3ccccc3)c2)c(=O)n(-c2ccccc2)n1C	3240616	TUAQWTVQVBJOQH-UHFFFAOYSA-N	569.039	3.758	0	40	KHAB	
CCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nc2ccc(Br)cc2c1=O	3365737	BZHWQSPFCFKXFZ-UHFFFAOYSA-N	512.407	3.688	0	40	KHAB	
Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)OCC(=O)N3CCCCCC3)c2)c(=O)n(-c2ccccc2)n1C	3414568	DDMNWNWTIFXVTM-UHFFFAOYSA-N	575.087	3.522	0	40	KHAB	
O=C(OC[C@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	4964051	GUEPFYBEHGIHIW-AOGFTHLWSA-N	555.539	3.760	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2c1	6135332	VJGHYHPTECRALH-XMMPIXPASA-N	541.578	3.654	0	40	KHAB	
CC1(C)Cc2c(sc3c2c(=O)n(CCc2ccccc2)c(=O)n3CC(=O)NCc2ccccc2)CO1	8769903	HTXDTCCGKHXCEL-UHFFFAOYSA-N	503.624	3.635	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1	12711084	VTBZKOZEGVIGGM-QHCPKHFHSA-N	521.643	3.978	0	40	KHAB	
CN(C)[C@@H](CNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)c1ccccc1	13003007	ZXSTYWQKRFNYIV-KNQAVFIVSA-N	501.052	3.740	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)c1ccc2c(c1)OCCO2	14396221	WRJLHIBHIPJQFB-IBGZPJMESA-N	523.611	3.744	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1	22246534	PBJHUSCYNXUWDB-AREMUKBSSA-N	509.647	3.989	0	40	KHAB	
COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](C)CCc2ccccc2)cc1OC	27100781	HCTIJBNEXWFTSN-CPJSRVTESA-N	508.640	3.957	0	40	KHAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)N[C@@H](C)c2ccccc2)C(C)C)CC1	70687601	XOMFYQPMWQQPMN-OYDLWJJNSA-N	562.777	3.890	0	40	KHAB	biogenic
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccccc4)N[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1	70698480	VHOYRWVXANMKGE-PUMORYBASA-N	544.007	3.993	0	40	KHAB	biogenic
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CCn4nc(C(F)(F)F)c(Br)c4C4CC4)[C@@H]3SC2)s1	97949154	FIPNOHHWGSZXDU-ACJLOTCBSA-N	653.528	3.623	0	40	KHAB	
CCOC(=O)C1=C(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1	98045780	NIMNWZBKWIOVDZ-VWLOTQADSA-N	562.589	3.854	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1OC	100308510	IZWZKQYWQIGNOZ-XMMPIXPASA-N	563.611	3.685	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccc(OC)c2OC)cc1OC	100336980	VHWGZDHVUCTGAL-KCWXNJEJSA-N	589.649	3.535	0	40	KHAB	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC(=O)Nc3ccccc3)Cc3ccco3)cc2)C1	100380686	GVYVKIAHPAYXAM-HXUWFJFHSA-N	531.656	3.530	0	40	KHAB	
COc1ccc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(OC)c1OC	100463694	QQNXMWUSOGTANX-JOCHJYFZSA-N	582.741	3.647	0	40	KHAB	
C[C@@H](c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)n1C)N1C(=O)COc2ccccc21	101068819	GKHFIPSYPVMQAT-INIZCTEOSA-N	543.049	3.523	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	222653578	BOUQRYQWTOPEQK-CQSZACIVSA-N	520.866	3.885	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCCCOCC)cc1	222794886	SCVNVYRSWHGHAG-FQEVSTJZSA-N	538.110	3.531	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1	222800928	ARCNNBPUASUIAE-QHCPKHFHSA-N	537.682	3.979	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1	222897514	ZAHKLPKYAGSDGH-FQEVSTJZSA-N	544.073	3.750	0	40	KHAB	
Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223115482	MENHMFDJDOFDQP-SANMLTNESA-N	542.101	3.796	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223193129	XDKQMJSRJGWVHY-SANMLTNESA-N	507.656	3.537	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	223471647	ZKYPZAUJFLDNAV-SANMLTNESA-N	525.646	3.925	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223644549	QNIAUJXVNDUBQG-NRFANRHFSA-N	524.083	3.837	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224127321	RIIWTASKKNAWBQ-HSZRJFAPSA-N	506.068	3.972	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224241328	LXAZJRNWWQDLAC-OAQYLSRUSA-N	513.582	3.723	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224273386	SLXCZTIUWGXUNP-FQEVSTJZSA-N	508.084	3.930	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224543326	CUPZUKVLRORYCP-XMMPIXPASA-N	545.702	3.644	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2cc(C)ccc2C)cc1	224545455	DYUJYLALIOBZIZ-UHFFFAOYSA-N	521.683	3.956	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224617476	WFZSWBJTEKHXIC-HSZRJFAPSA-N	503.640	3.500	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224824349	BLSMOBQNAVNEPT-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224957151	JQSYDLXNQPMKDA-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)s1	225170753	MWBGOODNJCLUBH-UHFFFAOYSA-N	527.049	3.675	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225244862	GJVULWPMXRFMHW-QFIPXVFZSA-N	552.093	3.601	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225484955	SEWUIUTWARTJOO-AREMUKBSSA-N	565.667	3.917	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225610127	AMDGNJZQOXLKSW-INIZCTEOSA-N	540.469	3.860	0	40	KHAB	
Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)c1	225643475	DASWABZBHFFRAT-RPBOFIJWSA-N	500.632	3.713	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225731696	FSBAKNLYRKPZHZ-QFIPXVFZSA-N	512.047	3.886	0	40	KHAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1	257264056	LSSPANRWSHNAAU-SANMLTNESA-N	538.085	3.802	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	260758850	NEOIENIVIRQGMX-AREMUKBSSA-N	602.551	4.000	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260807145	QZOOOVCKBHTDFM-HXUWFJFHSA-N	503.640	3.766	0	40	KHAB	
Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)ccc1NS(C)(=O)=O	260852601	UHUSITUERVTHKZ-CTUHWIOQSA-N	511.673	3.919	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261002416	RWVOUBLADXAXCQ-UXHICEINSA-N	566.120	3.989	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	261026249	WMUSSEMACUCWKM-URXFXBBRSA-N	547.718	3.972	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	261041135	ZBSUNGQSAXSRHQ-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Br)ccc21	408573538	DFWRHMYOSRWAKW-HNNXBMFYSA-N	519.783	3.675	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccc(Br)cc1	408682395	GFXHHHZWJFMCHX-YHURMRGJSA-N	525.399	3.573	0	40	KHAB	
CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(C(=O)OCC(C)C)cc4)cc3)C(=O)[C@H]12	408691276	ZDJIEKPFMLRCNI-KIKDMBQDSA-N	530.577	3.997	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1C(=O)N1CCC(C)CC1	408703425	RMIQGKHJCQKWPN-UHFFFAOYSA-N	514.385	3.973	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(F)(F)F)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	408874564	BVMWSSCEVCXFAR-FNGUVFISSA-N	517.529	3.847	0	40	KHAB	
COC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC	408931007	FYYDFBXLUYRNLU-ZDLGFXPLSA-N	549.399	3.993	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1	409018852	VYHFDJZRGNBHKM-UBEPTINJSA-N	558.660	3.578	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(NC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409031610	HNFAYCLLRSIYPJ-ZSJKCPIUSA-N	549.649	3.553	0	40	KHAB	
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409065390	RTPHBCJLOUCWGY-UHFFFAOYSA-N	578.529	3.846	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccccc3OC(F)F)c2=O)=N1	409176222	YXDOINJHYOPKCQ-RQLGBQGVSA-N	542.560	3.909	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C3\C(=O)N(CC(=O)OCC)c4ccccc43)c2=O)=N1	409390195	SZNULQKIQMSADN-FXEAUDGPSA-N	624.115	3.520	0	40	KHAB	
CCc1nccn1CCOc1cc(CN2CCOC[C@](O)(COc3cccc(Cl)c3)C2)ccc1OC	585273723	TZJKRGMVGDWRCK-MHZLTWQESA-N	516.038	3.829	0	40	KHAB	
CNC(=O)C12CCCCN(C(=O)Cc3cn(C)c4ccccc34)CCOc3ccccc3C(=O)N(CC1)CC2	643574315	PECOKSAFSXMQRU-UHFFFAOYSA-N	530.669	3.781	0	40	KHAB	
Cc1ccc(F)c(NC(=O)CN2CCC3(CC=CC[C@@H]4COCC[C@@H]4NC(=O)[C@@H](CC(C)C)NC3=O)CC2)c1	1615126371	QURFPOSCNSJKEE-KTIWRFAQSA-N	542.696	3.557	0	40	KHAB	
CCn1cc(C(=O)Nc2ncc(C)s2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21	860026	XQKAJWDAYQBADZ-UHFFFAOYSA-N	509.563	3.733	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)sc2c1CCN(C(C)=O)C2	3007277	XZVLRMVZHACRQD-CALCHBBNSA-N	547.699	3.748	0	40	KHAB	
COC(=O)c1cccc(C(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@H]23)c1	4259120	AEQPDLYVFYNCBU-ZYQDXHPFSA-N	518.522	3.779	0	40	KHAB	biogenic,in-vitro
CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1)C(F)(F)F	6023748	VIHLCHVCVNYURN-QHCPKHFHSA-N	551.547	3.558	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2OC)cc1	7058936	JMUPOFNEPGODLG-DEOSSOPVSA-N	567.668	3.687	0	40	KHAB	
COCCNC(=O)C1=C(Nc2ccc(C)cc2C)S[C@@H](C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)C1=N	8670756	MNCXKQLDVKUYHH-AREMUKBSSA-N	599.779	3.946	0	40	KHAB	
COc1cccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)CCC(=O)Nc2cc(C)on2)c1OC	12491626	OLLXLOWNWABXCJ-XMMPIXPASA-N	526.590	3.997	0	40	KHAB	
O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cc(C(F)(F)F)ccc1N1CCCC1	12522404	PVGPXUGVSRYULK-UHFFFAOYSA-N	503.568	3.569	0	40	KHAB	
CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)CNC(=O)c3cc(C)cc(C)c3)cc2)cc1	12630537	UVHUTUVNSKARQC-UHFFFAOYSA-N	503.555	3.866	0	40	KHAB	
COc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	20492160	YJHMZQWMVXERKY-UHFFFAOYSA-N	528.627	3.850	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1	59924086	YUFYTTMYFFHNOG-UHFFFAOYSA-N	535.047	3.963	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(Cl)cc4)c4ccccc4O3)cc2)n1	60028736	IVCZMXXJBWHZFW-DEOSSOPVSA-N	600.078	3.834	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](CC(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712190	HOQIEASJIWGZLJ-RXWXGCHASA-N	547.615	3.725	0	40	KHAB	biogenic
COc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](CC(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)c1	70712246	GZPVYIQOYKXUSP-JPUNLMIZSA-N	520.589	3.775	0	40	KHAB	biogenic
CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCCOC)=C(C)N=3)c2ccccc21	97947649	JMXHGYBPGQRPHC-QQYUXEJHSA-N	566.079	3.595	0	40	KHAB	
COc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(c4ccc(F)cc4)CC3)c3nnnn3c2c1	100409932	BHLJAMSRDZDJFR-SANMLTNESA-N	542.623	3.829	0	40	KHAB	
COc1cc(OC)cc([C@@H](NC(=O)[C@@H](c2ccccc2OC)n2nnc3ccccc32)C(=O)NC2CCCC2)c1	100455919	DBACSKSMJDNLNU-VSGBNLITSA-N	543.624	3.963	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)CSc2nnnn2-c2cc(C)ccc2C)sc(C(=O)N(CC)CC)c1C	103131210	OINPKMXVPONHOH-UHFFFAOYSA-N	588.712	3.582	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	111460890	DEKNZXVJRHQTSD-YOURIZNBSA-N	573.465	3.587	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222463487	INULCRFLTVPLPY-RUZDIDTESA-N	558.100	3.809	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222475277	HGGOZPHNRMTXRY-WIOPSUGQSA-N	546.734	3.647	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	222595554	PVYWLRPICYCVHB-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222683646	JQCBGBZTLLAPRI-DEOSSOPVSA-N	598.519	3.760	0	40	KHAB	
CCCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222891349	FGNANGYHHNHNOR-HXUWFJFHSA-N	517.667	3.923	0	40	KHAB	
COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1	223246828	QHWFGBAYBNKHDW-SANMLTNESA-N	520.626	3.658	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223321842	XEQWZMBOYGZPLO-OAQYLSRUSA-N	514.475	3.948	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223712711	BFNIHYQPLWXJEP-DEOSSOPVSA-N	501.693	3.852	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224324864	QDTGIHKVEQQGSV-FQEVSTJZSA-N	500.448	3.703	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224789327	IIUWTGKWTIWOBZ-INIZCTEOSA-N	544.899	3.812	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224994133	XGHVNHAXZQAONE-XZOQPEGZSA-N	565.692	3.985	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225313426	HRWIBUNNQPZPEN-RUZDIDTESA-N	533.666	3.857	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225541609	NKLGGYKBHMSTDF-INIZCTEOSA-N	500.448	3.701	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)Cc2ccccc2)cc1OC	226010551	VSCRFVJNKLUONT-UHFFFAOYSA-N	558.653	3.579	0	40	KHAB	
CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	253477026	CMNNHTKQYWQTPY-HYABQPPKSA-N	519.686	3.646	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260752504	GTRHPYXMDLFXEF-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
Cc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260752889	DKTKVWBUGWYEHT-JOCHJYFZSA-N	557.713	3.789	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260792484	MCNOQMKBBNLLIY-OAQYLSRUSA-N	545.702	3.726	0	40	KHAB	
COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cccc1OC	408533931	RJYLQEIUSJZNMD-GIJQJNRQSA-N	504.948	3.884	0	40	KHAB	
Cc1cccc(N2CCN(C(=O)CN(c3ccc(F)cc3)S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1C	408629767	HPYAEUYVNGRGOC-UHFFFAOYSA-N	539.629	3.758	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1	408657272	OSMKHQVHGOGOCW-OAQYLSRUSA-N	524.570	3.599	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC)c(OC)c4)c(=O)n32)cc1OCC	408932918	FSBIYKKPROBZRT-XKKBFUJGSA-N	617.518	3.985	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccc(OC(C)=O)c(Br)c4)c(=O)n32)cc1OCC	408954498	XHMYMTIALZYPOP-RLMQVFMBSA-N	601.475	3.503	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409029436	AXYBXXNGRYSPMJ-FVTDTAELSA-N	675.554	3.829	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037919	USQCKEYYPPUSAT-NAIWQIQESA-N	646.674	3.707	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409077257	DNDODDGNRJIQCD-RLGZEVEKSA-N	617.518	3.985	0	40	KHAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O	409234147	MJWSBBOYLVOSTO-HZHRSRAPSA-N	528.565	3.807	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(Br)cc1)c1ccccc1	409388228	SWRCISRWNWFQCK-UXHICEINSA-N	512.312	3.923	0	40	KHAB	
Cn1c(=O)n(CCOc2ccc(CN3CCOC[C@](O)(COc4cccc(Cl)c4)C3)cc2)c2ccccc21	585271652	BFYAHXJSMLSDDY-LJAQVGFWSA-N	538.044	3.715	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc3c(c2)OCO3)cc1	933250	YJRMNKUUWUBQPJ-UHFFFAOYSA-N	534.631	3.976	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1	1341859	MREMLQCAJXIKPS-RBISFHTESA-N	527.581	3.538	0	40	KHAB	
Cc1cc2cc([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2cc1C	1381853	JSSZNQDFNHQBFY-SANMLTNESA-N	513.577	3.823	0	40	KHAB	
Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)O[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc12	2629525	XXOXAIWHCQKRNW-KRWDZBQOSA-N	572.640	3.739	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)cc1	2652312	LGHDURNQIRFKBB-KRWDZBQOSA-N	517.003	3.689	0	40	KHAB	
NC(=O)c1c(NC(=O)CCC(=O)Nc2sc3c(c2C(N)=O)CCCCC3)sc2c1CCCCC2	2748904	ICNJLDAZLQZNRD-UHFFFAOYSA-N	502.662	3.903	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)Nc2ccccc2)nc2ccccc2c1=O	3342475	IUMOLOXHKDPGHF-UHFFFAOYSA-N	508.625	3.675	0	40	KHAB	
CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)n2-c2ccccc2)s1	9404215	CIHRPIJMZMWJSC-UHFFFAOYSA-N	517.687	3.953	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)CCN1C(=O)c2ccccc2C1=O	12537908	OUURFALRLPHJID-UHFFFAOYSA-N	513.959	3.774	0	40	KHAB	
Cn1cccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	12716617	JAUXMTGWAKJGGJ-HHHXNRCGSA-N	514.586	3.722	0	40	KHAB	
COc1cc(OC)cc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1	13029143	SAWKQQBTCPUWMM-VWLOTQADSA-N	505.575	3.726	0	40	KHAB	
Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1C	13734751	LXZOVEDDRMTTJZ-ZGQJUUMOSA-N	504.590	3.993	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3cnn(C)c3)c2=O)=N1	13959711	QHCBKRQPDGQFHY-YOKWNPFVSA-N	504.015	3.569	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Br)cc3)CC2)c1	20018050	FYHHEDWXAQWYNA-OAHLLOKOSA-N	511.438	3.744	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCN(c2cccc(C)c2C)CC1	22246964	FZVMAPDLUPTIMM-RUZDIDTESA-N	521.683	3.859	0	40	KHAB	
CCn1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)Nc2ccccc2)=C(C)N=3)n1	36611966	BWUFGXQCUWGICQ-QFVBLGFASA-N	504.015	3.744	0	40	KHAB	
O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1sc2ccccc2c1Cl	38140809	LDAMGCWMEKLYJO-UHFFFAOYSA-N	545.992	3.836	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N(Cc1cccc(OC)c1)Cc1ccco1	57530817	HQEXIAYNJPGJPT-AREMUKBSSA-N	514.586	3.863	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1cccs1	59534602	YAHDHFBDJOLSSL-INJUALFYSA-N	503.649	3.952	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3ccccc3N1[C@H]2C(=O)c1ccc(OC(C)=O)cc1	70673784	PUXCXRWWPBMBRJ-YIPNQBBMSA-N	536.540	3.671	0	40	KHAB	biogenic
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)cc4)C3)cc2)cc1	100092999	GUCCBHYKKIVHDF-HXUWFJFHSA-N	573.693	3.934	0	40	KHAB	
Cc1c(NC(=O)[C@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)c(F)c2)c(=O)n(-c2ccccc2)n1C	103098151	KCFIQMOZAXRJQT-KRWDZBQOSA-N	570.574	3.747	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1	103405075	YTEFVMABQAYYNX-YDDDLDHRSA-N	562.095	3.748	0	40	KHAB	
COC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(OC)c(COc4ccc(F)cc4F)c3)c(=O)n12	103631843	UVSQUCUAKAUHNI-STYLBLEESA-N	578.593	3.725	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	105497914	GIUJVONQFOHQGO-RWTNITNYSA-N	617.518	3.985	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	163661810	SNUQSBKMHFHRJM-IZBTWGKQSA-N	631.501	3.512	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	222453354	LGZDKSCQUCBGTG-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)s1	222579214	DYRUPIBUKDFGTN-UHFFFAOYSA-N	527.049	3.599	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222613987	XPBXUTWOZFNBDD-AUSIDOKSSA-N	508.084	3.725	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	222804525	IIGHFIUUSQGATQ-ZDUSSCGKSA-N	536.865	3.585	0	40	KHAB	
COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NCc2ccccc2OC)cc1	222961805	IYZPTFWSRRPWLI-FQEVSTJZSA-N	506.599	3.997	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223422213	DJHLCZBPKRPNAU-AREMUKBSSA-N	525.646	3.676	0	40	KHAB	
CCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223437315	XZHWEDLCTAKCOZ-LJAQVGFWSA-N	583.682	3.522	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223699162	BLGUZOOTEIVMAI-LVXARBLLSA-N	565.667	3.915	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223936480	SKJKYIWQMHMHKK-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224512135	WZJIIGJNRWDVBU-NRFANRHFSA-N	505.656	3.604	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224606066	ATMFEHHAOQOXDG-QHCPKHFHSA-N	508.084	3.994	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224888228	TWJNXIBWJPHTOQ-DEOSSOPVSA-N	517.692	3.658	0	40	KHAB	
O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1	225005975	KJCSDUUSJPFTHU-DEOSSOPVSA-N	514.003	3.772	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225244945	NKYCANUQWPTDIW-QHCPKHFHSA-N	537.126	3.903	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225363113	RYIYDAMQFDCPKU-XMMPIXPASA-N	517.667	3.891	0	40	KHAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)CC1	226048149	XCFFFQFFNDDEEF-UHFFFAOYSA-N	516.595	3.971	0	40	KHAB	
COc1cccc(N(CC(=O)NCc2c(OC)cccc2OC)S(=O)(=O)c2cc(C)ccc2OC)c1	226058691	PKZNIYISJMCLAL-UHFFFAOYSA-N	514.600	3.541	0	40	KHAB	
CCN(CC(=O)Nc1cc(-c2csc(NC)n2)ccc1OC)S(=O)(=O)c1cc(F)ccc1OC	226076652	NJFAYPBGAWQESV-UHFFFAOYSA-N	508.597	3.657	0	40	KHAB	
CC1(C)[C@H](C(=O)OC[C@@H](O)CN2CCN(C/C=C/c3ccccc3)CC2)CC[C@]1(C)C(=O)OC[C@H](O)CN1CCN(C/C=C/c2ccccc2)CC1	252426647	IQISTGJVJKTXQY-QGNWHJLQSA-N	716.964	3.899	0	40	KHAB	
COCc1ccc(OC)c(CN2CCC[C@@H](c3cc(N4CCN(C)CC4)nc(-c4cccnc4)n3)C2)c1	257328206	XEPNHYLQFGMYBX-XMMPIXPASA-N	502.663	3.825	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260940542	IRBYZJLGELITRM-OFNKIYASSA-N	533.691	3.500	0	40	KHAB	
CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)cc1	408672326	VSIHBPWXCXDSFS-NRFANRHFSA-N	524.570	3.601	0	40	KHAB	
Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1	408674738	BUZSDEQLGSTSAD-UHFFFAOYSA-N	501.555	3.802	0	40	KHAB	
Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1	408681251	QWUCRCXLTKKYAV-UHFFFAOYSA-N	533.716	3.740	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1	408686397	SJPFHGOAHVPRSN-QKFIJCJASA-N	518.566	3.830	0	40	KHAB	
Cc1c(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl	408687079	UEINUOJCJTYGTH-RDCBPCMLSA-N	525.827	3.948	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	408980261	FGROEYAXODTHMF-CVMWMZFYSA-N	542.613	3.658	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409033909	MQVGPMNLHDTHPF-FSFYKJEYSA-N	578.687	3.872	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC)c(OC)c4OC)c(=O)n32)cc1	409040498	YKGVNHXSUQGIPL-NLZIUFDSSA-N	552.649	3.611	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409045990	QSPDNCVQLXQTFL-AXADVEHHSA-N	621.495	3.761	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409108327	WBZGTTBOYCEFPX-FOOGSPQISA-N	749.624	3.676	0	40	KHAB	
CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)c1OCC(=O)O	409193556	GNGWZBYENOELST-NVMNQCDNSA-N	548.957	3.664	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O[C@H](C)C(=O)OC)c(Cl)c3Br)C2=O)o1	409398365	DIBIKLUPMBJDNJ-QVASGMJFSA-N	571.764	3.524	0	40	KHAB	
CCC/C=C/C=C/C(=O)O[C@@H]1C2=CC(=O)O[C@H]2[C@@H]2C[C@@H]([C@H](C)O)OC(=O)C[C@@H](O)C[C@H]3C[C@@H](OC(C)=O)C(C)(C)[C@@](O)(C[C@H]4C/C(=C/C(=O)OC)C[C@@H](C=CC(C)(C)[C@@]1(O)O2)O4)O3	1529084235	BSNHYLUEHJOXFN-DVOADOOISA-N	889.001	3.642	0	40	KHAB	
O=C(COc1ccc(Br)cc1Br)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	942841	IIUYKGOLWRTUMP-UHFFFAOYSA-N	542.209	3.820	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N	6462078	PACXGDIFUZDBKA-LJQANCHMSA-N	515.661	3.583	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(C)o2)cc1	6600991	OIFPIBZWFRXEQR-QHCPKHFHSA-N	533.610	3.829	0	40	KHAB	
COC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(OC)c(COc4ccccc4C)c3)c(=O)n12	8455076	JWEQRJSCTFBRSI-YSTDUDOQSA-N	556.640	3.755	0	40	KHAB	
O=C1NC(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)/C1=C(/NCCc1cnc[nH]1)Nc1ccc(Cl)cc1	8775458	GARUEQMGIRJIEG-HNENSFHCSA-N	518.883	3.821	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2c1CCN(C)C2	9369203	NBINGIQCNGWDIA-UHFFFAOYSA-N	513.641	3.990	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)o2)c(OC)c1	9412795	LATMPCVMUBNZRC-HOTGVXAUSA-N	500.577	3.673	0	40	KHAB	
NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)c1	9580199	HQFYEJCDINBEEF-UHFFFAOYSA-N	500.005	3.966	0	40	KHAB	
Cc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)cc3)c(=O)[nH]2)c(C)c1	12140421	SMJWAXZNBLTBSD-UHFFFAOYSA-N	502.394	3.715	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@@H](C)CCc3ccccc3)o2)c1	12599731	VQXYYIUPDREZSI-SFHVURJKSA-N	502.662	3.997	0	40	KHAB	
CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	13679774	NIPPNQLWIRIXQN-KBMIEXCESA-N	507.612	3.951	0	40	KHAB	
CC1(C)OC[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2N2C(=O)[C@H](Oc3ccccc3)[C@@H]2/C=C/c2ccccc2)O1	17197544	SIJCESLFPDXFCO-OSKJMOAASA-N	507.583	3.755	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	19940707	LTYNXIDFVZBGPZ-VWLOTQADSA-N	515.618	3.723	0	40	KHAB	
COc1ccc(C[C@]2(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)N(C3CCCCC3)C(=O)N=C2O)cc1	20112022	CJAGOLUMLQZUOM-IABYTQIASA-N	532.641	3.757	0	40	KHAB	biogenic
O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)N1CCN(C2CCCCC2)CC1	20378279	OFLHJOLZVQVMHA-UHFFFAOYSA-N	512.658	3.696	0	40	KHAB	
C[C@@H](CNC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1	29492001	LVEHVGKXFSITEH-QHCPKHFHSA-N	620.753	3.885	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OCC)c4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	59247788	FLBDMODZCRYSSV-SUAMDDGLSA-N	586.622	3.964	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Br)c3)S(C)(=O)=O)cc2)c1	59884765	BNTVOIRKZPWURT-UHFFFAOYSA-N	552.472	3.963	0	40	KHAB	
CCOc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)Nc2cccc(C)c2)cc1	97985192	GXJNEHDKTHVDOK-UHFFFAOYSA-N	650.783	3.656	0	40	KHAB	
COc1ccc(CN(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)cc1	100380413	PTOPUZAYCLBDIC-JOCHJYFZSA-N	571.721	3.945	0	40	KHAB	
Cc1ccc(Nc2cc(C)nc(N3CCN(S(=O)(=O)c4ccc(I)cc4)CC3)n2)cc1	100956848	SMMOVJGNYUTVLH-UHFFFAOYSA-N	549.438	3.953	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	222511702	ZSYQNVPWVMEPMM-VWLOTQADSA-N	546.064	3.940	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222939909	WUWBWUKRHFUTNS-VWLOTQADSA-N	553.681	3.761	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222991573	WNYRCKLHTLFBTO-RUZDIDTESA-N	571.671	3.900	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223196016	IJNORTNBSXKHQH-QFIPXVFZSA-N	533.691	3.500	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	223256573	OKWMKYXMIGMJJC-SFHVURJKSA-N	512.047	3.887	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223524284	BFZSOLWDQNTXEL-VWLOTQADSA-N	602.551	4.000	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223891220	ISBTWYNJQMDZGH-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223959932	GKICLRPHLGKBFW-QFIPXVFZSA-N	524.083	3.838	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl	224321298	LFMFXIWTEYPPIO-UHFFFAOYSA-N	564.085	3.734	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224389331	UWNNAXDEIBVDJQ-XMMPIXPASA-N	521.655	3.714	0	40	KHAB	
Cc1ccccc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1	224556687	PHPKPSALWHFTCP-UHFFFAOYSA-N	528.074	3.992	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	224585935	VRMJGYLFEVFXQR-QHCPKHFHSA-N	503.665	3.528	0	40	KHAB	
Cc1ccc(C)c(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	224663804	MBFYQOUHVNJYEJ-NRFANRHFSA-N	505.656	3.931	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225606387	ROZBGJVVJXIOBW-AWEZNQCLSA-N	536.428	3.980	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2OC)c2ccccc2O1	226066841	CBAFSOWLFIBRPE-QHCPKHFHSA-N	545.013	3.507	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCO2	260724068	IEEVEAKVRJIUKG-MRXNPFEDSA-N	558.484	3.820	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260795472	NGMPHYLNCQWJMM-LJQANCHMSA-N	521.630	3.905	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	260906878	FJCZVSJAKQRDIV-SJORKVTESA-N	531.572	3.943	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	260962708	LETKFODXZQVSKD-VXKWHMMOSA-N	509.672	3.835	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408824633	HAIVOFGNAIPYPW-GTWFGUSFSA-N	550.633	3.521	0	40	KHAB	
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(I)c(OC)c(OCC)c2)C1=O	409013021	SIJJNZHXGRCFQW-GMROUXNLSA-N	505.330	3.686	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OCC(=O)OC)c(Cl)c3)c2=O)=N1	409031753	KVNSBQWKLQBBPH-BHSBJAHRSA-N	561.443	3.657	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409108236	SQIIPGGXFFPASK-DAMVKRJQSA-N	657.524	3.838	0	40	KHAB	
CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1	409165483	YOVODCSYURCANF-OAHLLOKOSA-N	532.464	3.955	0	40	KHAB	
CCOC(=O)[C@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br	409400030	NFHZQTAOUXUHOZ-RCEBRVLHSA-N	555.765	3.905	0	40	KHAB	
Cc1ccc(C(=O)N(C)CCC[C@H]2C(=O)N(C)CCCCC3(CCN(C(=O)OC(C)(C)C)CC3)COCC(=O)N2C)cn1	643560191	BSWMNMASIOHFIW-SANMLTNESA-N	601.789	3.745	0	40	KHAB	
CN1CCC[C@@H](CNC(=O)CN2CCCCCCOc3ccccc3N(CC(=O)NC[C@H]3CCCN(C)C3)c3cncc(c3)C2=O)C1	643584534	CWCHLYXETMHPPR-URLMMPGGSA-N	647.865	3.531	0	40	KHAB	
COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1cc(Br)c(O)c(OC)c1	1459557	RNUVSSLHHPJJPU-UHFFFAOYSA-N	548.386	3.894	0	40	KHAB	
COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c1OC	2683080	DNYHHRZUERHWEZ-LJJBLSSYSA-N	524.664	3.926	0	40	KHAB	
O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)N[C@H](Cc1ccccc1)C(=O)O	2888962	ZAUMAFXVKXMGGC-LJQANCHMSA-N	505.621	3.840	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC)c(=O)n2[C@H]1c1ccccc1OC	3002357	VJDLXSFJVKGNHW-WLJFKGHSSA-N	543.439	3.578	0	40	KHAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2c1CCN(C(C)=O)C2	3007241	MPHTWXMEZADADQ-UHFFFAOYSA-N	527.624	3.517	0	40	KHAB	
CCCCN(C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	3285150	DDQVESUOYCLWKM-UHFFFAOYSA-N	567.602	3.965	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)cc1	6074760	KIBZMPZKSAPTDY-HSZRJFAPSA-N	505.529	3.703	0	40	KHAB	
CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc(OCC)c1OCC	6142709	FPKXMMJEUGLKLR-UHFFFAOYSA-N	546.602	3.743	0	40	KHAB	
O=C(NC1CCCC1)[C@@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc(F)c1	6445908	FCNOVGFTTYTAMM-RUZDIDTESA-N	517.540	3.847	0	40	KHAB	
COc1cccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)c1	10300041	LYBNTKJGGCWLGE-UHFFFAOYSA-N	500.573	3.863	0	40	KHAB	
Cn1c(=O)c2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc(-c3ccc(F)cc3)nc2n(C)c1=O	11758189	XRDOPQGNOGQDIF-UHFFFAOYSA-N	520.373	3.871	0	40	KHAB	
CCn1cc(NC(=S)NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c(C(=O)Nc2ccccc2)n1	20215317	LARLIBLQAPZNNV-VAWYXSNFSA-N	509.588	3.708	0	40	KHAB	
O=C(Nc1ccccc1C(=O)N1CCCC1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	26113237	OWLYXWKPWKWEGX-VWLOTQADSA-N	505.596	3.659	0	40	KHAB	
CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	38145879	BIFRVMBLXQUSGP-ZEQKJWHPSA-N	534.638	3.506	0	40	KHAB	
CC(=O)O[C@H]1C[C@@](C)(O)[C@H]2CC=C(C)[C@H]2[C@H]2OC(=O)[C@]3(C[C@@]45C=C[C@]3(C)[C@@H]4[C@H]3OC(=O)[C@@H](CN4CCCCC4)[C@@H]3CC[C@@]5(C)O)[C@H]12	70692060	BMDQWPICGOIWPR-HXMOVWCISA-N	637.814	3.954	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](CCSC)C(=O)O	70701572	DRJMEEXDIZBUDE-BVSLBCMMSA-N	549.734	3.809	0	40	KHAB	biogenic
Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1	100086659	XWKOWAPIGQSJBP-UHFFFAOYSA-N	547.043	3.616	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@H]3C2=O)cc1	101592572	RSXWDBTWPRRKSO-MYECLKKLSA-N	548.599	3.878	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl	223174595	ZKQVYUISXFIJRX-HHHXNRCGSA-N	554.062	3.946	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223441857	RYGUFUJLKLRMDG-SANMLTNESA-N	557.644	3.592	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223877541	RXKDIIZYCVBBMW-IBGZPJMESA-N	503.640	3.630	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223905934	IRHSUCOMVOIILP-INIZCTEOSA-N	558.484	3.822	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224309693	NDZMVFUMWFEQRI-FQEVSTJZSA-N	521.655	3.570	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224357091	PVMWLRYQQYTKQD-SANMLTNESA-N	583.682	3.877	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	224379359	HRWYTOVXZMZTDP-DEOSSOPVSA-N	503.640	3.766	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224465201	ORELFBRHKFSYOO-IBGZPJMESA-N	524.083	3.613	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224543921	HIUZXBDADIGHPK-XMMPIXPASA-N	566.120	3.989	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224554384	PXFGERQGOZMHRO-AREMUKBSSA-N	558.745	3.791	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224809124	DDEZDBNJGWXOPR-LJQANCHMSA-N	552.093	3.601	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225144381	DDXBHUMZLKCCQT-YSZBQJHXSA-N	500.039	3.847	0	40	KHAB	
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1NS(C)(=O)=O	225473985	CMRLGYRUUFRVKI-ZEQRLZLVSA-N	520.640	3.825	0	40	KHAB	
Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)cc1	225566443	SALOPRUSTYLFEB-JWQCQUIFSA-N	500.632	3.713	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cl)cc1	226072356	LITIYUWWPGWQET-UHFFFAOYSA-N	606.166	3.996	0	40	KHAB	
O=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2ccccc2F)C1)N1CCOCC1	257278505	OCMWSELAQUBZAZ-XMMPIXPASA-N	511.015	3.578	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)Oc3ccc(C(C)(C)C)cc32)cc1	260888463	OKNLAHYVHZWRBR-MUUNZHRXSA-N	615.774	3.694	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	260916323	GHFZZAUEIMHSRW-RDPSFJRHSA-N	505.656	3.949	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCC(N(C)C)CC4)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408769198	LUIWLHOKYWCCBM-CJIXEESDSA-N	659.603	3.701	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1	408981635	ILXPHTITKXYTEC-GJFKPFFXSA-N	522.623	3.604	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409077263	DNDODDGNRJIQCD-WLPTYJMBSA-N	617.518	3.985	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OC)cc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409082908	KAUMFMFDRDYVCV-JGTYQCAFSA-N	603.491	3.595	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c2=O)=N1	409151079	GGDFMNVZHSRNNY-CTHKJOMYSA-N	649.766	3.606	0	40	KHAB	
CCOc1cc(OCC)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1Br	409236366	FLJZIKOWVYRFHT-GZTJUZNOSA-N	518.364	3.787	0	40	KHAB	
CC(C)C[C@H]1NC(=O)CC[C@@H](C(=O)N2CCC(Oc3ccc(F)cc3)CC2)NC(=O)c2ccccc2OC[C@H](C(C)C)NC1=O	643565194	UVJXKWKVCCZZBA-ZGIBFIJWSA-N	624.754	3.838	0	40	KHAB	
CC(=O)N1CCC(N2CC[C@H]3CC(=O)N(Cc4ccccc4)C[C@H](O)C(C)(C)COCCC[C@H]3C2)CC1	1534611671	BSWSHDDPADIEJD-NSVAZKTRSA-N	513.723	3.552	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC3CCCCC3)c3cccs3)n2)cc1	888494	APGBSVDWXLTOIC-RCZVLFRGSA-N	538.674	3.608	0	40	KHAB	
COc1ccc(CN([C@@H]2CCCC[C@H]2C)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC	933221	BIKCOAYAINIYAN-XMSQKQJNSA-N	510.678	3.724	0	40	KHAB	
CCn1cc(C(=O)NCc2cccc(F)c2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21	2272581	RWOOFKAIWFJHPB-UHFFFAOYSA-N	520.536	3.785	0	40	KHAB	
O=C(NC(=S)Nc1nc(-c2cc3ccccc3o2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	3201999	HMTQHRXPBNZTFV-UHFFFAOYSA-N	528.637	3.704	0	40	KHAB	
COc1ccccc1N1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCCC2)CC1	6177006	PSWULIJWOXGURN-MHZLTWQESA-N	543.628	3.669	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(Cc1ccc(Cl)cc1)Cc1ccco1	6239113	MVQGKWZEORQHNZ-RUZDIDTESA-N	548.987	3.928	0	40	KHAB	
COc1cc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CC=C(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1OC	6239490	DWRKTYAIFLFADC-AMGIVPHBSA-N	546.603	3.729	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1	8443172	CZSNQABIKHYZBT-NWKGEQBZSA-N	573.465	3.587	0	40	KHAB	
CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	8767326	YNHAQRAEAZXWKU-XMMPIXPASA-N	506.676	3.866	0	40	KHAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2-c2ccccc2)cc1	9369070	IPTOWJBCLNIJRF-UHFFFAOYSA-N	513.623	3.816	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c4c(sc32)CCCC4)cc1	9615640	GRWVVYPALZKVAB-UHFFFAOYSA-N	503.580	3.908	0	40	KHAB	
CC(=O)c1cccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1	12489577	IUYRWVTXMDKQFI-JYFHCDHNSA-N	519.623	3.750	0	40	KHAB	
O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccccc2Cl)oc1NCCCN1CCOCC1	13685096	CTVIVACGXUBMPW-UHFFFAOYSA-N	520.007	3.733	0	40	KHAB	
COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1Cl	20005554	GVDQNLVCIJIIMI-FQEVSTJZSA-N	504.992	3.894	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1	20453907	BDASEKILZKFKNO-UHFFFAOYSA-N	519.689	3.819	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22866403	CGDFSUVDGAQRNV-NDEPHWFRSA-N	541.656	3.828	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(Br)cc1	35006139	FYKAXCVEYZTAMO-FNGUVFISSA-N	513.413	3.569	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)cc1	35883693	PTXPZNZZBNRQDI-GURVGDRESA-N	520.589	3.961	0	40	KHAB	
COc1cc(OC)cc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1	38145941	WMWGWFGHQOVTMM-QFQXNSOFSA-N	537.638	3.565	0	40	KHAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	59852582	FDQHHEAGGBEVTL-UHFFFAOYSA-N	540.598	3.856	0	40	KHAB	
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@@H]1COC(C)(C)O1	85867434	KGEPVCXTBBKCDN-SLABDCHHSA-N	654.757	3.995	0	40	KHAB	biogenic
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc5sc(C)nc5c4s3)cc2)CC1	97985335	QGOOWKZAZASKFH-UHFFFAOYSA-N	545.668	3.930	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)cc1OC	100277823	CXSGBZPUWUSNPL-KBMIEXCESA-N	582.708	3.546	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(Cc2ccc3c(c2)OCO3)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1	100368654	QWSSTOGJRAXCSK-UHFFFAOYSA-N	570.606	3.520	0	40	KHAB	
O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc(Oc2ccccc2)cc1	101264773	LSFXYKRNODUSOK-HHHXNRCGSA-N	595.622	3.976	0	40	KHAB	
CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2CCCC[C@H]2C1=O	102777699	AOGBHEKSXGXMMG-ZYSHUDEJSA-N	542.610	3.646	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(OC)cc4OC)[C@H]3C2=O)cc1	102862103	NYIWAIRPVICZMQ-DSNGMDLFSA-N	502.523	3.932	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1	103101479	GSMGKKNUXBCDGT-UHFFFAOYSA-N	554.650	3.520	0	40	KHAB	
COc1ccc(CNC(=O)/C(=C/c2ccc(I)o2)NC(=O)c2ccccc2)cc1OC	113562116	PONHZGUKLMVPLD-AQTBWJFISA-N	532.334	3.989	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3cc(Cl)ccc3Cl)S(C)(=O)=O)cc2)n1	216241324	UVLNNHPBPMAXNZ-AWEZNQCLSA-N	558.469	3.686	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222623394	UXZJJTLPVMINCA-NRFANRHFSA-N	542.471	3.686	0	40	KHAB	
C[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222712259	UJIGZWNQLMFANV-HFZDXXHNSA-N	569.655	3.718	0	40	KHAB	
COc1cc(CN(C)C(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc(OC)c1OC	222860618	FIVGVPMLHDHYAN-UHFFFAOYSA-N	526.655	3.825	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222965308	FSNKLOJISVWSNN-IBGZPJMESA-N	545.608	3.722	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)c(F)c1	223539995	MLQXIERHKKRVGT-UHFFFAOYSA-N	505.509	3.879	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223804344	LYAKXDYITCJIFZ-JOCHJYFZSA-N	512.047	3.969	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223851176	SSZRPFAQZGHTIK-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223903309	UXUYSPMNUFETSE-INIZCTEOSA-N	544.899	3.812	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	224004108	YFZRIPFXDCAHHZ-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224010184	UAUREBPQNANOTD-QHCPKHFHSA-N	615.534	3.790	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	224056884	UNRBCNRYVKBNCA-OAQYLSRUSA-N	511.619	3.617	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	224599019	CJYMUXTYVSNDLK-MHZLTWQESA-N	537.682	3.877	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224688369	YDPZBHXMDUCFKT-MRXNPFEDSA-N	528.021	3.860	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225196030	OIHNQCICYCJIHS-FQEVSTJZSA-N	521.655	3.714	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225346667	IMZYFBZPSYCCIB-RUZDIDTESA-N	562.708	3.703	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	225445611	BNGDDCMTKFVUDD-IBGZPJMESA-N	574.497	3.816	0	40	KHAB	
CCN(CC(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1	226048724	BCXMBWQQLZNMGW-VWLOTQADSA-N	542.057	3.504	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	260714244	BSSVACPWWKPZDG-DGPALRBDSA-N	579.719	3.522	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	260915867	ZEWJXRQQSMXYQW-MUUNZHRXSA-N	551.709	3.934	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)cc1	260952081	FQRSPFUIJAPFFK-LJQANCHMSA-N	550.519	3.854	0	40	KHAB	
O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1cccc(C(F)(F)F)c1	408679219	CLAYOFFXJZFYBJ-AVDACDSBSA-N	514.500	3.830	0	40	KHAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)S(C)(=O)=O)cc1	408920263	DUVDKEGPVBVTJW-IBGZPJMESA-N	531.656	3.906	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cccc5ccccc45)c(=O)n32)cc1OCC	408935382	DQTLDHRLKNVKMX-GNRLCUHXSA-N	514.603	3.969	0	40	KHAB	
COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cc(Br)ccc1OC)C(C(=O)OC(C)C)=C(C)N=2	408937622	HAJDSOBURURHCZ-JUTHHCEFSA-N	557.466	3.967	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409041689	JDZXXJVTFXUQHO-ZDZYTSRMSA-N	645.130	3.810	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409095651	INCZPEFRIGUOST-JDCXBEBJSA-N	524.042	3.544	0	40	KHAB	
CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	409171903	DEVUJZSRMNLOBK-UHFFFAOYSA-N	527.574	3.569	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(I)c1OCC(=O)O	409387635	XJPGYPTVQRJWHS-LZYBPNLTSA-N	587.344	3.769	0	40	KHAB	
Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)cc1C	409410910	AHNFDRPCPULWOB-IBGZPJMESA-N	501.630	3.897	0	40	KHAB	
C[C@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCCCCNC1=O	574978223	YHVHQZYJGWGAKN-YQRBQSTNSA-N	779.983	3.707	0	40	KHAB	
Cc1cc(C)nc(NCCC(=O)N2CCC3(CCCCOC[C@@H]4CCCN4C(=O)c4ccccc4OC3)CC2)n1	643563924	JYMASGJVWLXBBO-VWLOTQADSA-N	549.716	4.388	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)N(C)CCOc2ccccc2F)NC(=O)c2ccccc2OC[C@@H](CC(C)C)N(C)C1=O	1615086837	JKVKQBCXWHFBAG-NPAAKHOSSA-N	612.743	3.648	0	40	KHAB	
COc1ccc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)cc1OCCn1ccnc1C	2037931636	MZEGDQMYZDXCED-AREMUKBSSA-N	502.011	3.575	0	40	KHAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2CCc2ccccc2)CC1	1382288	PAVDHXXEHGUIDH-SANMLTNESA-N	514.630	3.684	0	40	KHAB	
COc1cc(CN2C(=O)[C@](NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)N=C2O)cc(OC)c1	2402805	MZFFAKVVSONIFE-LJQANCHMSA-N	505.371	3.667	0	40	KHAB	
CNC(=O)c1ccc[n+]([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1	4897177	NDNGAXFXXZXRSA-CIXDGQAGSA-O	581.601	3.539	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	12481201	ARFRKCQFPYVCEP-CJFMBICVSA-N	507.591	3.697	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccccc4OC)[nH]c(=O)c32)cc1	40400049	LRFBORBVCRFDRJ-QGZVFWFLSA-N	505.531	3.544	0	40	KHAB	
Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)c1	59851844	QENGADXUERRIMB-UHFFFAOYSA-N	557.694	3.584	0	40	KHAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(C)cc2)C(C)C)CC1	70686895	TVYZPYLQDLTYIJ-GOTSBHOMSA-N	548.750	3.959	0	40	KHAB	biogenic
CCOC(=O)CN1C(=O)[C@@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]32)c2ccccc21	100158888	FDHNRASITDMHQQ-POBAWSAGSA-N	559.622	3.965	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1	100276211	ILQYLEOJGAYGOB-XMMPIXPASA-N	534.573	3.603	0	40	KHAB	
COc1ccc(-c2nnc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2-c2ccccc2)cc1	103084579	OTDOXTHQPRFYOW-UHFFFAOYSA-N	563.705	3.877	0	40	KHAB	
Cc1c(NC(=O)c2c(NC(=O)CSc3nnc(N)s3)sc3c2CCCC3)c(=O)n(-c2ccccc2)n1C	103109545	XNAMPTHFKIBWLS-UHFFFAOYSA-N	555.711	3.842	0	40	KHAB	
O=C(N[C@@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1cccc(Cl)c1	104150347	YKPQTAISBXOAFQ-TVZGQMOCSA-N	534.296	3.922	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NC3CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108449775	JSIRWDYHBDRQHP-GMAHTHKFSA-N	555.697	3.675	0	40	KHAB	biogenic
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	222420761	MEQZNIUUUFRQIS-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222650329	LNIXUJWPRGIDCV-MRXNPFEDSA-N	500.448	3.540	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223065972	NOJTXOPSHAXTQW-SANMLTNESA-N	523.655	3.752	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	223201777	NXWPNCDFCNAUSQ-SANMLTNESA-N	541.645	3.973	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223576641	BROIKSIVNWFXGY-QFIPXVFZSA-N	551.665	3.515	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl	223803810	NDMLZTFYYHBWHS-IBGZPJMESA-N	536.094	3.899	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223967339	IYNFZZXPLXCJEQ-VWLOTQADSA-N	517.692	3.747	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224227414	UTGTWYXSZUZGQK-VWLOTQADSA-N	557.713	3.789	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	224397165	DHIMQYPTWVKDOX-QGZVFWFLSA-N	514.475	3.949	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224603944	IYLOQUFOGZQTDY-MUUNZHRXSA-N	551.709	3.790	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224608820	BRFOEGODDKAHBK-DEOSSOPVSA-N	501.693	3.957	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224656455	JFOAKQXVTCXKHA-HNNXBMFYSA-N	518.438	3.840	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	224988287	FGYJKWQMGLSEPZ-FQEVSTJZSA-N	503.665	3.528	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)s1)c1ccccc1	225757635	JFSXTKFRGVZDOC-UHFFFAOYSA-N	507.597	3.564	0	40	KHAB	
O=C1[C@@H]2[C@H]([C@H](O)c3ccc(Cl)cc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1CCc1ccccc1	247895718	ZVRKSGWNODBANZ-SALHDBGSSA-N	536.415	3.690	0	40	KHAB	
CCc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260905045	WGHWBGKSECKYEJ-HXUWFJFHSA-N	505.656	3.876	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1ccc(I)cc1	408561129	GSCYATCAVMXJAL-UHFFFAOYSA-N	514.385	3.792	0	40	KHAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)c(Cl)c3)cc2)cc(C(=O)OC)c1	408583574	INCMLQZZSXJENJ-UHFFFAOYSA-N	562.984	3.740	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)Nc1ccccc1C(F)(F)F	408650060	AIAJVBFPYZDHQM-HXUWFJFHSA-N	539.510	3.899	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1	408838738	ZXPAZKQQNRJUMB-MTCPJELPSA-N	680.542	3.597	0	40	KHAB	
CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC(=O)OCC)c(OC)c3)c(=O)n21	409017483	RRUKLGXCWKIHJB-XKGHIZKOSA-N	640.711	3.766	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409041517	VZXFRFHMWYBRQX-QDNAUZDWSA-N	615.502	3.511	0	40	KHAB	
COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1	409204189	DBQLFWQNLCCCHH-UHFFFAOYSA-N	514.600	3.559	0	40	KHAB	
O=C(O)COc1c(Br)cc(I)cc1/C=C1/NC(=O)N(Cc2ccccc2)C1=O	409239917	OJQGXMXGKACLOF-VIZOYTHASA-N	557.138	3.610	0	40	KHAB	
CC1CCN(C(=O)CN2C(=O)S/C(=C/c3cc(I)c(O)c(I)c3)C2=O)CC1	409258136	WQKGYKLCAYKHBJ-RIYZIHGNSA-N	612.227	3.896	0	40	KHAB	
CS(=O)(=O)N1CCC(CC(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)CC1	643567918	ALWXOXSDLXEKCZ-RRPNLBNLSA-N	524.731	3.926	0	40	KHAB	
CC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)NCCc3ccc(S(=O)(=O)N(C)C)cc3)ccc21	643584105	SZDVHNKUZRDSFO-UHFFFAOYSA-N	542.746	3.952	0	40	KHAB	
Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	903757	BGBZYMGJOPCDLY-JYFHCDHNSA-N	532.576	3.759	0	40	KHAB	
COc1cccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5c(Cl)cccc5Cl)c4[nH]3)CC2)c1	1325022	JRJGNUCQMSGYPH-UHFFFAOYSA-N	513.385	3.898	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)Cc2nnnn2Cc2ccc(OC)cc2)cc1	1325109	HGBIWAILPHLHNR-UHFFFAOYSA-N	554.607	3.554	0	40	KHAB	
Cc1cn([C@H]2C[C@H](OC(=O)c3ccc(Cl)cc3)[C@H](COC(=O)c3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	1612997	ZAKKKLNPSKOUDL-SLFFLAALSA-N	519.337	3.522	0	40	KHAB	
COc1ccc(CCNC(=O)CCCn2c(S)nc3ccc(Br)cc3c2=O)cc1OC	2973759	IUTHBEIZKPYDJH-UHFFFAOYSA-N	506.422	3.604	0	40	KHAB	
COc1ccc(CCn2c(SCc3cc(=O)n4ccccc4n3)nc3ccc(N4CCOCC4)cc3c2=O)cc1OC	2976364	SHOBTQSNXXEKPA-UHFFFAOYSA-N	585.686	3.793	0	40	KHAB	
C[C@@H](C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3)cc2C1=O	6166187	RZSIKWDCGQDBRJ-HNNXBMFYSA-N	598.395	3.955	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1	6281363	DXYXWKWHMURHTH-XMMPIXPASA-N	503.538	3.609	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1	9364535	VBINSVQRNDDQGG-UHFFFAOYSA-N	502.574	3.715	0	40	KHAB	
Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)N4CCN(c5ccccc5F)CC4)nnc23)cc1	9831417	XBLDETPEDVTOHF-UHFFFAOYSA-N	524.600	3.821	0	40	KHAB	
Cc1ccccc1[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	12483826	HPTULHUKQGCENN-IBVKSMDESA-N	503.628	3.867	0	40	KHAB	
O=C(CSc1nnc2c(n1)[nH]c1ccc(F)cc12)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	12495829	XSSRKZKBNYMMOL-UHFFFAOYSA-N	500.581	3.551	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)cc1	12702802	XHULXWSTLASUSS-SANMLTNESA-N	514.586	3.776	0	40	KHAB	
CCCc1cc(=O)oc2cc(OCC(=O)NCCCCCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12	15955206	AFBOUAQQIDOSKK-KPURRNSFSA-N	512.647	3.955	0	40	KHAB	biogenic
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(C)c4C)CC3)cc2c1	19973248	ICCXAFUOQUXYJT-VWLOTQADSA-N	501.635	3.807	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(OC)c(OC)c3)cc2)cc1	20020354	XRQVRMMKAHDBSL-QGZVFWFLSA-N	500.573	3.769	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSC2=N/C(=C/c3cnn(C)c3C)C(=O)N2CC)sc2c1CCCC2	22840232	HVXIXXBYSWSTLG-GZTJUZNOSA-N	515.661	3.776	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)cc1OC	38145184	VLTFOMXJQFAJIV-CHJDUVSTSA-N	571.634	3.721	0	40	KHAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)S(C)(=O)=O)cc1	59885148	OBFLEESXLTVHQZ-LJQANCHMSA-N	531.656	3.906	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)S(C)(=O)=O	59887571	WMXKMDIJXWZAPN-UHFFFAOYSA-N	524.020	3.554	0	40	KHAB	
CCCn1cc(C(=O)N(C)C2CCCCC2)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1	67337013	IYHCKJGXBMRPKY-UHFFFAOYSA-N	517.696	3.607	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1C	100284982	KZDKEYZSICFVRL-DEOSSOPVSA-N	529.622	3.851	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222452256	BWDRAKDRWDDKOU-VWLOTQADSA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	222608508	GKENXWFHMOHFOQ-VWLOTQADSA-N	572.525	3.910	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1	223002312	XFOIPXZWYKSQHP-LJAQVGFWSA-N	581.735	3.882	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223345876	MCNNFAOUEXOISM-OAQYLSRUSA-N	552.093	3.947	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223693078	OSMOULLWKPSHMB-HSZRJFAPSA-N	501.693	3.834	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223828592	NGXJHPGHQSYROL-QGZVFWFLSA-N	531.572	3.944	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224262977	OWSLLKHEERJERQ-QHCPKHFHSA-N	515.676	3.636	0	40	KHAB	
CSc1ccc(S(=O)(=O)NCc2cccc(CN3CCOCC3)c2)cc1C(=O)N1CCC(C)CC1	224736236	VDRMVMPGHWFNOX-UHFFFAOYSA-N	517.717	3.591	0	40	KHAB	
COc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)cc1	224923869	SQLXJPILOVBYHF-UHFFFAOYSA-N	509.628	3.853	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224964571	RTMNHWWTELJZBW-QFIPXVFZSA-N	529.703	3.944	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)C2CCCCC2)cc1OC	226013196	SILDFPKDUGPOOG-UHFFFAOYSA-N	559.714	3.721	0	40	KHAB	
CCc1ccc2c(c1)[C@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]31)C(=O)N2	230053033	GFMHPHQBITXXLU-SLXDEKLDSA-N	548.599	3.669	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	260999173	RIZSFCBULHGQPP-IRLDBZIGSA-N	503.665	3.573	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3ccc(Cl)cc3Cl)n(NC(=O)C(=O)NC[C@H]3CCCO3)c12	408604322	ICMBOHQOLBXPPT-OAHLLOKOSA-N	505.358	3.574	0	40	KHAB	
O=C(CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O)Nc1ccc(C(=O)O)cc1	408667655	CBQXUKVFVMBESQ-YKUCYRFJSA-N	531.362	3.722	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)cc4)c(=O)n32)c1	408770080	SMGAYDPEEOPJBL-BIWBSIMWSA-N	539.613	3.808	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)cc3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408948323	REDISYKWQYGWRF-JZVSFUAJSA-N	580.831	3.675	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409023513	GJQVLMULOJIQHD-FSRLHUNPSA-N	606.660	3.655	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409096542	KNBOGNBUNYPELI-KGONEIDKSA-N	634.538	3.891	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	409113606	DUFYPTRIZRHBFV-UHFFFAOYSA-N	523.190	3.767	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC	409223876	GIQHPZYZJMSZJF-VCHYOVAHSA-N	550.349	3.643	0	40	KHAB	
COc1cc(OC)cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](CC(C)C)NC(=O)C2)c1	643556560	MGWBSJKFMDQZAF-NRFANRHFSA-N	546.064	3.933	0	40	KHAB	
CN(C[C@@H]1OCCc2ccccc21)C(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1	643558382	JXEMSZARIBHBLP-NDEPHWFRSA-N	519.686	3.763	0	40	KHAB	
Cc1ccc(C)c(NC(=O)CN2CC[C@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)c1	2037879233	HBOVNSFSRLHPDE-LXQNXJGFSA-N	572.750	3.923	0	40	KHAB	
COc1ccc(CN2CCOC[C@@](COc3cccc(Cl)c3)(OC)C2)cc1OCCn1ccnc1	2037932397	AGVGNTOPTPVALU-SANMLTNESA-N	502.011	3.921	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3I)cc2)n1	705494	CGKIBEJZPKPUPV-UHFFFAOYSA-N	508.341	3.751	0	40	KHAB	
CCOC(=O)c1ccccc1NC(=S)N1CCN(C(=S)Nc2ccccc2C(=O)OCC)CC1	4767827	SJSZQOYJCAAPOR-UHFFFAOYSA-N	500.646	3.751	0	40	KHAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1	12477800	PUBDUOYJEMNZSJ-HSZRJFAPSA-N	506.563	3.528	0	40	KHAB	
CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)cc1	12482661	ZLFCQHWBIATCNR-LVXARBLLSA-N	519.627	3.961	0	40	KHAB	
CN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)[C@@]1(c2ccccc2Cl)CCCCC1=O	12589818	YYJVBZADXVVXHN-XMMPIXPASA-N	508.999	3.611	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1	12702071	PLMPSFSKQMUKCF-RUZDIDTESA-N	502.575	3.972	0	40	KHAB	
COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=S)NCCCN2CCOCC2)cc1	19825394	FRBPUVOWNHDDOW-UHFFFAOYSA-N	508.688	3.753	0	40	KHAB	
O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	22531538	CFEFOBAGRIMBAM-UHFFFAOYSA-N	520.449	3.756	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1cccc(OC)c1	22822617	WXXBOFFMKKWYIR-UQTDQPHJSA-N	500.576	3.846	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22866322	OMRQCIJVAVMJEB-PMERELPUSA-N	579.661	3.598	0	40	KHAB	
CCOc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)ccc1O	38145918	VCRWTQYKKQLCRK-NGQVCNFZSA-N	586.649	3.564	0	40	KHAB	
Cc1cccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5ccc(C(C)C)cc5)CC4)nc3s2)c1	41077543	NUFGCRXXFNQGPS-UHFFFAOYSA-N	523.684	3.756	0	40	KHAB	
O=S(=O)(c1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1)N1CCOCC1	97945773	UZIQLNADNBYIAM-UHFFFAOYSA-N	536.723	3.812	0	40	KHAB	
Cc1cc(C)cc(NC(=O)CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1	100353003	FBPGQJDGXMOYNJ-XMMPIXPASA-N	563.742	3.677	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O	100771130	CBWJKXILXQCQBK-HMWDHGCWSA-N	517.667	3.661	0	40	KHAB	
O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	101388924	RGTCLZAHQBUAES-VXVLLVOOSA-N	540.963	3.718	0	40	KHAB	
CCc1c(C)sc2nc(-c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccc6c(c5)OCCCO6)CC4)cc3)[nH]c(=O)c12	103028156	WNFQGQLCTWYDQO-UHFFFAOYSA-N	594.715	3.830	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OC(C)=O)cc3)c2=O)=N1	103827710	OYYJMMGQGZIGKZ-LMSRTUJASA-N	550.633	3.521	0	40	KHAB	
O=C(COC(=O)CNC(=O)CC12CC3CC(CC(C3)C1)C2)/N=c1/sccn1Cc1ccccc1Cl	104425693	AUWCNOZSTVWFPE-XLVZBRSZSA-N	516.063	3.945	0	40	KHAB	
COC(=O)CN1C(=O)S/C(=C\c2c(C)n(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)C1=O	106750831	QOQXZCVKEMPUQD-FBHDLOMBSA-N	507.524	3.526	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(I)o3)c(=O)n2[C@@H]1c1cccc(OC)c1	164838079	BCJVDIXZAUDBFQ-GANRHZMWSA-N	629.270	3.767	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(F)cc3)cc2)n1	216132400	NIYDNLIOXBDUBQ-UHFFFAOYSA-N	569.640	3.867	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)CC2)cc1C	222579822	NNGLZKMBKUDUNZ-SSEXGKCCSA-N	591.730	3.948	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222585429	SRFKAPHEYPZZOR-ISKFKSNPSA-N	501.693	3.834	0	40	KHAB	
CC(C)OCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222891048	SMVFCUWDLLSKFK-OAQYLSRUSA-N	547.693	3.548	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	223308845	WWJMNWCBPGXXGP-POURPWNDSA-N	563.720	3.983	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223311160	XENRACPIOZRHNC-MRXNPFEDSA-N	558.484	3.822	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223353095	YBRHDMGJWIJBRS-FQEVSTJZSA-N	520.051	3.597	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223947039	FOTDIMXGFJLHCT-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224141647	RAEPJIYERMVOJE-NDEPHWFRSA-N	568.715	3.913	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224275002	MGPLEXRJAGUNAD-FQEVSTJZSA-N	566.120	3.847	0	40	KHAB	
O=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)NCCOc1ccc(F)cc1	224566615	CWTJAMATTXPUNG-UHFFFAOYSA-N	505.365	3.959	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	224651952	BOPRMYLTYGOASS-SFHVURJKSA-N	522.067	3.591	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224970467	AEWDPIRNCQUDCC-AREMUKBSSA-N	543.636	3.896	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224999945	SHPUDPHYFAVJOG-HXUWFJFHSA-N	520.095	3.869	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225129467	AEDKOKSYDHSROR-VWLOTQADSA-N	517.692	3.883	0	40	KHAB	
COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COC)c(Cl)c1	225238617	MYSOWBRKSJUTMW-PKTZIBPZSA-N	500.024	3.945	0	40	KHAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	226024920	ZGAXZOWLYLKNFG-UHFFFAOYSA-N	614.971	3.697	0	40	KHAB	
COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H](NC(C)=O)[C@@H](C)OC(C)(C)C)CC[C@@H]3O[C@H]21	257218182	DCEDHHAEXSKQQY-WQJQDOOLSA-N	502.652	3.869	0	40	KHAB	
CC(C)CS(=O)(=O)N1CC2(CCN(CC(=O)Nc3ccc4c(c3)OCCCO4)CC2)CCC1(C)C	257303994	SJQPGMUUDOKXMW-UHFFFAOYSA-N	507.697	3.729	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)[C@H](C)C(=O)NC(C)C)c1	260754920	RJLVMAOUBBTPTQ-OAQYLSRUSA-N	599.681	3.743	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260795763	NRBVWKAGERNHJO-JOCHJYFZSA-N	529.703	3.944	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC)c2ccc(F)cc2)cc1	260860675	QEMIVEJELUWUJF-HHHXNRCGSA-N	571.671	3.982	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	261074318	QDGBQGPCRHQMHU-ROUUACIJSA-N	571.513	3.533	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	261089165	SUMZRNCZOHXJBR-IRXDYDNUSA-N	542.471	3.686	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1OC	408612225	UOGVBNCODCKWLT-NRFANRHFSA-N	571.627	3.586	0	40	KHAB	
CC(C)(C)c1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1	408653519	IHVTYLUZKJFWSL-HNNXBMFYSA-N	506.386	3.966	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccccc2Cl)C1	408669702	RUSRJQZPNPAHMQ-NRQOLWRSSA-N	502.954	3.856	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1cccc(C(F)(F)F)c1	408679226	CLAYOFFXJZFYBJ-XJWJWMFXSA-N	514.500	3.830	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)ccc1O	409097122	MOUYHGWKBOFGMM-NLZIUFDSSA-N	526.058	3.861	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1	409149208	ZCDCDBYUOHPYEI-LZYBPNLTSA-N	539.335	3.735	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O	409227553	PXCNTITWJMSXMJ-KGENOOAVSA-N	501.495	3.504	0	40	KHAB	
CCOC(=O)[C@@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC	409399130	GASBXCBEGYVFGM-OMJMQIJPSA-N	520.922	3.542	0	40	KHAB	
Cc1ccc(Cl)c(OC[C@@]2(O)CN(Cc3cccc(OCCCn4cc(C)cn4)c3)CC[C@@H]2O)c1	585281484	JSOFMQVUOVOFJO-SVBPBHIXSA-N	500.039	3.999	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCCCc3nc(C)no3)c(=O)cc1[C@@H](NC(C)=O)CC2	604405943	UMPXGDBQXHDAJA-ZCYQVOJMSA-N	639.775	3.837	0	40	KHAB	biogenic
Cc1cccc2c1OCCCNC(=O)C1(CCCCNC2=O)CCN(CC(=O)NCCC2=CCCCC2)CC1	643556473	LORALCNMTVQSQM-UHFFFAOYSA-N	538.733	3.883	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CN(C)C(=O)OC(C)(C)C)CCO2)C1=O	643556849	QHLBHPAUFBOZKY-GDLZYMKVSA-N	531.694	3.885	0	40	KHAB	
Cc1ccccc1[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	1341880	ATDYOEGZTRVIGF-LYZGTLIUSA-N	527.581	3.538	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1	6601672	APSMLOXQDCFYCH-JOCHJYFZSA-N	527.622	3.912	0	40	KHAB	
CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N1CCC[C@@H]1C(N)=O	8387189	YCFCMPUJZHWFAP-OMRVPHBLSA-N	679.859	3.849	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1ccc(OCC)cc1	8451526	XCDMOFBFQNTJSR-FGSNJIQSSA-N	511.603	3.729	0	40	KHAB	
COc1cc(OC)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)O[C@@H](C)C(=O)N3CCCC3)c2)cc1Cl	8694003	SZCUXBKNXVCOJR-ZDUSSCGKSA-N	531.414	3.979	0	40	KHAB	
CC(C)N(CCNC(=O)CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)Cc1ccco1	9831566	JZDIZGHSKQXNNQ-UHFFFAOYSA-N	526.641	3.839	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1OC)N(C(=O)CCC(=O)Nc1cc(C)on1)C1CC1	12491341	VMCSCZRKBXLFCV-QHCPKHFHSA-N	500.596	3.756	0	40	KHAB	
NS(=O)(=O)c1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=S)Nc4ccccc4)cc3)C2=O)cc1	13578913	SDCWYIXIGJGTMR-FQEVSTJZSA-N	512.638	3.567	0	40	KHAB	
CN1CCN(c2ccc(NC(=O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2F)CC1	20405852	DSQUVXYULJECCQ-UHFFFAOYSA-N	501.650	3.923	0	40	KHAB	
C[C@@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1	22304252	HWNDBUOXQQPYEM-QGZVFWFLSA-N	507.033	3.816	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H](C)c2ccc(F)cc2)cc1OC	22535668	XWAHEHAISMJUII-LJQANCHMSA-N	500.592	3.954	0	40	KHAB	
CC(C)(C)c1ccccc1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	22785507	PDFOMMWAXNOXFN-QHCPKHFHSA-N	515.654	3.791	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(O)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1	59418502	JDVVINHUUPNJHM-LWUPDDLQSA-N	500.576	3.666	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1F)S(C)(=O)=O	59931259	NBKTVRXGXDIXPD-UHFFFAOYSA-N	576.599	3.865	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	60018303	IUOKXPDXNIXGNE-MRXNPFEDSA-N	578.540	3.869	0	40	KHAB	
O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12	70686901	KLMGHKMBQIGELN-XUJYPJAKSA-N	522.513	3.585	0	40	KHAB	biogenic
CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(N5CCN(C)CC5)o4)c(=O)n32)cc1	72189940	WVDBOWMWAJGJJI-ZMVORIFESA-N	583.714	3.617	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2c1CCN(C(C)C)C2	97963421	UTELMMIQAVYYCK-ROUUACIJSA-N	549.715	3.742	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1	97995657	NRMJYEOZMUQCBN-UHFFFAOYSA-N	533.581	3.714	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	100335719	OISLAWZMTPLIJP-BTYSJIOQSA-N	559.623	3.527	0	40	KHAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@H]45)[C@@H]32)cc1	100922202	GEHJVOMEKRTKNA-SKXRWJGOSA-N	528.652	3.563	0	40	KHAB	
COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C	102748265	OQJYFRXZUDHKGP-UODIDJSMSA-N	524.533	3.699	0	40	KHAB	
COc1cccc(N2C(=O)[C@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)c1	104151163	POZRZOQTBBSMDJ-XHHBKWMTSA-N	526.980	3.998	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1)c1ccc2c(c1)OCO2	112256376	PBXOUCULKHXOLI-UHFFFAOYSA-N	545.639	3.628	0	40	KHAB	
CCc1ccccc1N(CC(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC)S(=O)(=O)c1ccccc1	215994549	FTRHKTZIGCRCJI-UHFFFAOYSA-N	545.683	3.778	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1C(=O)N1CCCCCC1	216123299	AOZGJYJCHQICSB-UHFFFAOYSA-N	544.655	3.708	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	222835121	RFWLISJANGAFAW-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222905192	UDYXHBGZJKVLTQ-HNNXBMFYSA-N	519.973	3.678	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222941101	JJTJPVSVPBHOPX-VWLOTQADSA-N	517.692	3.616	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	223046085	FVMDKMJWJRCMGY-OALUTQOASA-N	524.083	3.837	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223089837	AKTSGZTZYYVBKE-SFHVURJKSA-N	539.645	3.852	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	223199714	PSBZFRJQGKCFHY-VWLOTQADSA-N	511.619	3.883	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223663596	FPFHQYFPCNFDKU-QHCPKHFHSA-N	537.682	3.893	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223807822	UNEXMMJHJVGOFL-QFIPXVFZSA-N	534.078	3.988	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223837070	NPXWWDQCULKTCI-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224762057	CZVIMRTYACWNSK-QHCPKHFHSA-N	549.665	3.680	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224890330	OOUIRGOBIDKTDD-QFIPXVFZSA-N	554.109	3.703	0	40	KHAB	
Cc1cccc(C)c1N(Cc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1)S(C)(=O)=O	224987162	KSJXEVWRVIMVMB-UHFFFAOYSA-N	541.695	3.723	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	225053859	QXINKIJAENMVOQ-HSZRJFAPSA-N	537.682	3.877	0	40	KHAB	
COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(CCCN3CCOCC3)c2C)ccc1OC	225292859	VUURKFZRTGPYGC-IHLOFXLRSA-N	592.766	3.993	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225373196	XZWNGPXCPIWNOW-SANMLTNESA-N	513.704	3.914	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	225492326	ZBCOKOGFYJCCAZ-INIZCTEOSA-N	544.899	3.812	0	40	KHAB	
S=C(NCCCc1ccccc1)Nc1nc(N2CCOCC2)cc(N2CCN(c3ccccc3)CC2)n1	225965143	XDJLROSCNVBFQB-UHFFFAOYSA-N	517.703	3.559	0	40	KHAB	
Oc1ccc(C(=S)NCCC(=S)NCCC(=S)NCCCNC(=S)CCNC(=S)CCNC(=S)c2ccc(O)cc2)cc1	238768949	UBZKZUDCUOZCCY-UHFFFAOYSA-N	695.065	3.947	0	40	KHAB	
Cc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccco3)N3[C@H]4C(=O)N(c5ccccc5C)C(=O)[C@H]4[C@H](c4ccco4)N3[C@@H]2C1=O	248128310	VXXFJWBXGWIEAH-ACWZPJHASA-N	562.582	3.934	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccn1)Cc1ccccc1	260716828	GGTIWOYUAKUOIU-SSEXGKCCSA-N	588.705	3.939	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260808421	SOZJDAODOUALDR-HXUWFJFHSA-N	533.666	3.857	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	260953736	KDHZLPUFWVFUHY-RXVVDRJESA-N	538.508	3.937	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C	408597487	WYWACXRPTPFLHA-JOCHJYFZSA-N	507.656	3.604	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1OC	408704821	TYIXSJJHMSNBJZ-UHFFFAOYSA-N	583.663	3.590	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(F)cc1	408785682	AREBJESHYXCRJG-CCOQBKANSA-N	517.582	3.734	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1	409017719	OUNCICIQSLSWSS-HYARGMPZSA-N	514.538	3.553	0	40	KHAB	
CC1=NN(c2ccccc2)C(=O)[C@H]1/C=c1/sc2n(c1=O)[C@H](c1cccs1)C(C(=O)Nc1ccccc1)=C(C)N=2	409022985	AKNQKBLQAYUDKZ-ZPPWVUOBSA-N	553.669	3.926	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC)c(OC)c4OC)c(=O)n32)cc1	409040499	YKGVNHXSUQGIPL-WLGHQHAYSA-N	552.649	3.611	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(Br)cc1OCC(=O)OC	409075088	UDCQEVDMEGJMCF-CAOOACKPSA-N	507.312	3.632	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@H]1c1ccc(SC)cc1	409149470	HCZVQAYAQIZFEU-AYWGPLOBSA-N	533.675	3.645	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OC)c(Br)c3)C2=O)o1	409399940	MDUNPCHKHVWEFC-QPEQYQDCSA-N	514.126	3.693	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1ccc(C(C)(C)C)cc1	2059867	JDSMKIZORSYWDD-MYXKAAJQSA-N	529.662	3.833	0	40	KHAB	
CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccc(N(C)C)cc5)n4)CO[C@H]23)cc1	5397241	XNCMIQIKMPVOJM-ZYQDXHPFSA-N	503.559	3.608	0	40	KHAB	biogenic,in-vitro
CCOc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1	6601486	KOBCXKXJLVUXPW-VWLOTQADSA-N	559.648	3.936	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1	12479836	TWQMEAGCVBWJLY-FIPFOOKPSA-N	513.598	3.505	0	40	KHAB	
Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3CCc3ccccc3)cc2c1	13494262	XXMUZULAVPHQJQ-UHFFFAOYSA-N	508.582	3.997	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2cc3nc(-c4ccnn4C)cc(-c4ccnn4C)n3n2)sc(C)c1C	22828155	NGRDCAYIGVRZAB-UHFFFAOYSA-N	504.576	3.638	0	40	KHAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@]23C(=O)Nc2ccccc23)cc1OC	61999351	IWFBVFXBYUHHJW-RRWMQESRSA-N	509.562	3.718	0	40	KHAB	biogenic
COc1ccc(C(=O)COC(=O)c2ccc(NC(=O)CCC(=O)OCC(=O)c3cccc(OC)c3)cc2)cc1	97945657	YXXVPYFHLADDAF-UHFFFAOYSA-N	533.533	3.888	0	40	KHAB	
COc1c(N2CCN(C(=S)N[C@@H]3C[C@@H]4CC[C@@H]3C4)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	100212105	MYZZWCWRCHQXRN-WSOZGMELSA-N	528.650	3.756	0	40	KHAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@@]23C(=O)Nc2ccccc23)cc1OC	101336264	LBTVKRBOIFBQGZ-RRWMQESRSA-N	527.552	3.858	0	40	KHAB	
CC1CCN(C(=O)Cn2c(=O)/c(=C/c3ccc(Cl)cc3)s/c2=C/C(=O)c2ccccc2Cl)CC1	102909632	KSWQXSLJOAUPKX-XMIQUKNQSA-N	515.462	3.967	0	40	KHAB	
COc1cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc(CN2C(=O)c3ccccc3C2=O)c1OC	103030897	YCKAXCYOSIODOB-UHFFFAOYSA-N	551.602	3.766	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)sc2c1CCCC2	103115402	OYBHVVMQONKMDM-DZLKFECGSA-N	547.674	3.811	0	40	KHAB	
Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCOCCOCCN(C(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)c3ccccc3)CCOCCOCC2)c2ccccc2)cc1	163999952	GSVHMENLBFRJDT-XRSDMRJBSA-N	837.030	3.780	0	40	KHAB	
COC(=O)c1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1C	222569734	MCPRYJSUILTFAK-UHFFFAOYSA-N	501.373	3.993	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222723704	OUBMKVRLUSFCMF-INIZCTEOSA-N	522.454	3.930	0	40	KHAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)cc(OC)c1OC	222802862	GGPQPGRTKKAHMI-UHFFFAOYSA-N	532.590	3.998	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	222938980	VBJZOAFEMQHOLX-VWLOTQADSA-N	501.693	3.916	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223148086	QAGJRFJUFSVBAX-HHHXNRCGSA-N	537.682	3.546	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223468193	ZMHAVORKPLDAAD-MHZLTWQESA-N	539.673	3.985	0	40	KHAB	
CCc1ccc(OCCNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223856898	VOPINWUZWNIOSE-UHFFFAOYSA-N	558.653	3.674	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	223872089	BWDZUDNNFOPGFQ-IBGZPJMESA-N	505.656	3.833	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224001737	XHOXHXUUWUJDNO-GBQNYCKYSA-N	545.680	3.891	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224148149	DOVRVZKXQPZPJQ-AREMUKBSSA-N	547.677	3.696	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224537432	JYZDHOSCOVGZKT-SANMLTNESA-N	601.697	3.990	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCC2)cc1	224725653	FQRSPFUIJAPFFK-IBGZPJMESA-N	550.519	3.854	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224728101	PAZRDCMHOQABMT-QHCPKHFHSA-N	541.089	3.672	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224876915	XUUODVGKXRDCBG-KRWDZBQOSA-N	513.582	3.594	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224969478	QJIPWBLGYQWFHH-SANMLTNESA-N	531.719	3.864	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225619264	TZABIRUHNFSRTH-INIZCTEOSA-N	500.448	3.701	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)cc2)cc1	226084098	AJBHQAOIWIFBOX-UHFFFAOYSA-N	534.594	3.962	0	40	KHAB	
CC(C)c1cc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)on1	257298615	RMNDDJQQHKHFDF-UHFFFAOYSA-N	503.043	3.917	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(OC)cc3)C(C)C)n2C)cc1	408595981	LFHDEZAFDMUKOP-JOCHJYFZSA-N	525.631	3.858	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1	408596647	XIBLSRUIEOCAKH-UHFFFAOYSA-N	511.619	3.682	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1cccc(Cl)c1Cl	408655712	LVPRUILBVQRXGJ-JTQLQIEISA-N	519.168	3.975	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(SC)cc2)CC1	409026343	MHDHATCYRIJTCH-UHFFFAOYSA-N	520.673	3.804	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409087382	TXYHBZGXWQBALY-YLVTVWEBSA-N	601.475	3.666	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	409109312	BMCHFBVVNJDNOI-YDJIHCHBSA-N	588.867	3.545	0	40	KHAB	
CCOc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCc4ccccc4)CC3=O)cc2)cc1	409165348	WWNZMIFEHNYANC-JOCHJYFZSA-N	501.583	3.815	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)ccc1OCC(=O)N1CCOCC1	409197592	JNJCBIJEVFJXGD-XKZIYDEJSA-N	560.028	3.651	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)ccc1OCC(=O)N1CCOCC1	409275457	UYRMVGYLERJZAP-IWIPYMOSSA-N	553.637	3.615	0	40	KHAB	
COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)c(OC)c1	409338686	OKDOEUXYNJMWEO-RQZCQDPDSA-N	524.336	3.983	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cccnc1)c1ccccc1Cl	409381457	MLABIDWVMLJTMP-MOPGFXCFSA-N	503.294	3.863	0	40	KHAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccccc5)ccc41)CC[C@@H]3O)N(C1CCCCC1)C2	514287529	IUBNKZGKFQCMLH-IKJZKLLOSA-N	547.696	3.666	0	40	KHAB	
COc1ccc(CCN2C[C@H](O)C(C)(C)COCCC[C@H]3CN(C4CCN(C)CC4)CC[C@H]3CC2=O)cc1	1534613285	RJLKLQLPGQBAIB-ZEZDXWPOSA-N	529.766	3.686	0	40	KHAB	
COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	919498	PUSHNKDQARNKCI-UHFFFAOYSA-N	538.553	3.616	0	40	KHAB	
C[C@H](C(=O)O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O	959884	KPOUWIJUNZQRPX-UWTATZPHSA-N	534.780	3.806	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1	2174068	QZPXRRDGXKJUNP-LMTOTAIGSA-N	542.588	3.861	0	40	KHAB	
COc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2COc3ccccc3O2)cc1OC	2971201	CAJOSJXJYFNTIH-HXUWFJFHSA-N	547.633	3.705	0	40	KHAB	
COCCN(C(=O)CN1C(=O)c2ccccc2C1=O)[C@]1(C(=O)Nc2ccc(C)cc2)CCc2ccccc2C1	3268237	QOAIDBIUUYSTDZ-WJOKGBTCSA-N	525.605	3.632	0	40	KHAB	
COc1cc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)cc(S(=O)(=O)N2CCc3ccccc32)c1OC	3374245	WCRQHWVIVYPHAW-JXMROGBWSA-N	508.552	3.836	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3cn(C)c4ccccc34)C2)cc1	3841455	WJJXMXYDNWGKTJ-VQTJNVASSA-N	518.639	3.769	0	40	KHAB	biogenic,in-vitro
CC1(C)O[C@@H]2[C@H](COC(=O)c3ccccc3)O[C@H](n3cnc4/c(=N/C(=O)c5ccccc5)n(C(=O)c5ccccc5)cnc43)[C@@H]2O1	4918031	MYUKPIBDMWQDNO-WMNCAGQYSA-N	619.634	3.937	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F	6074768	BMBOWVHHPFBGEG-HSZRJFAPSA-N	505.529	3.703	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1	6281192	UVTVHOUTENJSKD-VWLOTQADSA-N	517.565	3.605	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(O)cc2)c(C)c1	12473817	RROBHZUAXWOFAE-QFIPXVFZSA-N	509.632	3.697	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1)[C@@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	13735011	DTVRMMJSKIJTEQ-PHBCIFJZSA-N	508.965	3.880	0	40	KHAB	
COc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1OCC(N)=O	15082689	SSCKCWPOWOKVDC-HNNXBMFYSA-N	506.989	3.581	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)c1	15971957	OFGAUJZCTPUCFP-TUAOVVRQSA-N	506.562	3.653	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1	19855851	NONQSWOEJCUCCH-UHFFFAOYSA-N	513.641	3.614	0	40	KHAB	
Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)S(C)(=O)=O)c1	20061287	XEBWGGXMLVSOQV-UHFFFAOYSA-N	501.630	3.817	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)CC1	22232754	VCYHLZSKQNMXCI-UHFFFAOYSA-N	527.618	3.528	0	40	KHAB	
CCCCCN(C(=O)CCC(=O)OCc1cccc(Br)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O	38152776	VGPKZOKUURUSMK-UHFFFAOYSA-N	537.455	3.728	0	40	KHAB	
COc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	59852650	NRPQJQIYNGJCLA-QGZVFWFLSA-N	532.590	3.933	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1	60015853	HHRLVZNGAVDGHG-UHFFFAOYSA-N	545.683	3.833	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	60060948	HRBYZSFKYHIQOA-UHFFFAOYSA-N	540.598	3.856	0	40	KHAB	
CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2cc3c(cc2s1)OCCO3	60210070	LBVAZOVYKALXQQ-UHFFFAOYSA-N	544.699	3.841	0	40	KHAB	
CCCCOc1ccc(C(=O)NCC(=O)OCCCOC(=O)CNC(=O)c2ccc(OCCCC)cc2)cc1	95567408	YPBXMCVONDCRMV-UHFFFAOYSA-N	542.629	3.681	0	40	KHAB	
COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccc(C)cc2N(C(C)=O)C1(C)C	97999379	NBXXIDMHHGKGQW-UHFFFAOYSA-N	605.712	3.932	0	40	KHAB	
CC(=O)c1cccc(N(C(=O)CNS(=O)(=O)c2ccccc2)[C@H](C(=O)NCc2ccccc2)c2ccco2)c1	100410286	QRBSPWLBSXRWAE-NDEPHWFRSA-N	545.617	3.851	0	40	KHAB	
O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)Nc1ccccc1C(F)(F)F	101354092	OVRPPLSQEGSKFY-UHFFFAOYSA-N	528.487	3.626	0	40	KHAB	
O=c1nc2n(c(O)c1[C@H](c1ccc(OCc3ccccc3)cc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2	102875623	XVZJTLSCZQWQCJ-HXUWFJFHSA-N	562.673	3.962	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)C(C)C)c1	103008357	ZIBDFWVUBGEZNE-GLSGESEASA-N	575.772	3.736	0	40	KHAB	
Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1	103091524	XTGZGYWHTDIGDI-UHFFFAOYSA-N	568.652	3.585	0	40	KHAB	
COC(Cn1c(SCC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)nnc1-c1cccc(S(=O)(=O)N(C)C)c1)OC	103103265	WQMFYWCZWMKUEF-VLCRHTCISA-N	568.762	3.910	0	40	KHAB	
C/C=C(\C)C(=O)O[C@@H]1C(C)=C2[C@H]([C@H]1OC(=O)CCCCCC)[C@](C)(OC(C)=O)C[C@H](OC(=O)[C@H](C)CC)[C@@]1(O)[C@@H]2OC(=O)[C@]1(C)O	163110859	OVNJOWRJTRHRCL-PETFCAMESA-N	650.762	3.784	0	40	KHAB	biogenic,in-vitro
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4ccccc4)S(C)(=O)=O)cc3)cc2)n1	215904674	QWZXLJILVYUJCL-UHFFFAOYSA-N	551.650	3.804	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222469112	VHYCQDFHYJNNEZ-XMMPIXPASA-N	544.073	3.501	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222634022	IWHYVYAGYPCOKY-DEOSSOPVSA-N	598.519	3.760	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222751449	IXWAOQRIRXIZHM-INIZCTEOSA-N	500.448	3.540	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)cc1	222791472	NXHKXOFUZASEOD-LJQANCHMSA-N	508.084	3.760	0	40	KHAB	
C[C@H](C(=O)NCCC1=CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222854468	RBRGACGKWDVOAJ-HSZRJFAPSA-N	587.714	3.649	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	223017793	RSNQKZMZHKTDQN-MHZLTWQESA-N	521.683	3.694	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223098545	CQMNLFLPKNFOQX-SANMLTNESA-N	507.656	3.537	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	223199628	SKXRXYQKWUZOSB-XMMPIXPASA-N	511.619	3.883	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223288221	SNANZILXYJQADK-VWLOTQADSA-N	588.126	3.899	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	223463534	ANZQBJXNASXLLB-QFIPXVFZSA-N	517.692	3.883	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223509592	CNWPYXSHNORLDA-NRFANRHFSA-N	533.691	3.584	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223737262	ZCJSIWLQFFXYHQ-QFQXNSOFSA-N	583.682	3.875	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cc(C)cc(C)c3)Oc3cc(C)ccc32)cc1	224094133	MEWVYWOSAQAIBG-SANMLTNESA-N	510.612	3.772	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224375751	SNSKVEVIJWYMBF-RUZDIDTESA-N	631.723	3.999	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C)[C@@H](Cc1ccccc1)C(=O)NC(C)C	224782132	QUAUXCJMWAEXOT-NDEPHWFRSA-N	550.725	3.773	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224937451	HJYXGEJHKQTCMI-SANMLTNESA-N	547.718	3.830	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224970278	JTZHOMAUKNOADC-RUZDIDTESA-N	559.729	3.626	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	225462666	UYWAWHOCOYDEMT-INIZCTEOSA-N	500.448	3.701	0	40	KHAB	
CC[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)c(OC)c1)c1ccc(S(C)(=O)=O)cc1	225548214	LZANDRMLICBEHD-YVUGPFRESA-N	512.584	3.739	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225620581	FDALEZHJJJAABF-HNNXBMFYSA-N	518.438	3.840	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225648921	QTZQYIDHFKEWNI-LJAQVGFWSA-N	580.751	3.864	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225757414	GPRQNFRKBUZODH-WZONZLPQSA-N	524.083	3.837	0	40	KHAB	
O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226078114	CKIKMIAGQPXXSH-UHFFFAOYSA-N	590.167	3.717	0	40	KHAB	
O=C(COc1cccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)c1)Nc1cccc(C(F)(F)F)c1	256055270	ABZUHHYZGKGBDO-NDENLUEZSA-N	523.496	3.797	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCc1ccncc1)Cc1ccccc1	260717007	HTFOBSDMYHSMNT-SSEXGKCCSA-N	570.715	3.800	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1	260717085	IBUPHBJWCWPLRV-GDLZYMKVSA-N	565.736	3.869	0	40	KHAB	
Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)CC2)c1C	408597516	XFBOIKZMOYPXNU-UHFFFAOYSA-N	505.640	3.782	0	40	KHAB	
COc1ccc(NC(=O)C2=C(C)N=C3N=CNN3[C@@H]2c2ccc(OC)c(Br)c2)c(OC)c1	408617041	BGHYJGTWRXARAD-HXUWFJFHSA-N	500.353	3.647	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1OC	408623178	DSEGJRONQVHMJL-UHFFFAOYSA-N	590.496	3.844	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)cc1	408685843	LYEUEGKUTGDDRJ-DVKBMCPXSA-N	518.566	3.997	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccccc1	408695454	VHIHMDJSFWKADP-UHFFFAOYSA-N	505.593	3.811	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408760074	QYQQSIRCKZJINO-FQWZWQHVSA-N	586.666	3.970	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccccc4OC(C)C)c(=O)n32)cc1OCC	408933977	CAMLENDZLQHOLC-JIOFHBDDSA-N	522.623	3.603	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	409169421	QOHDCZFREKWCKT-OXDPQRGISA-N	628.751	3.783	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2C)c1	409363348	VPHLECXKYWZVNA-UHFFFAOYSA-N	522.414	3.959	0	40	KHAB	
COc1ccc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)cc1OCCCN1CCCCCC1=O	585281125	WJRDROSHZHINSX-LJAQVGFWSA-N	530.637	3.648	0	40	KHAB	
O=C(CCc1ccc(Cl)cc1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578189	POHMPOVOCDDONZ-RRPNLBNLSA-N	558.119	3.618	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccccc1OC)Cc1cc2c(C)ccc(C)c2[nH]c1=O	1375623	SEZHGEBZOHINJM-QHCPKHFHSA-N	518.618	3.857	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)sc2c1CC(C)(C)NC2(C)C	2630528	RZQNEFVUYNZXRF-UHFFFAOYSA-N	549.715	3.666	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	6194832	XNUACXLCGBQSCV-DEOSSOPVSA-N	541.578	3.708	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cc(Cl)ccc4C)CC3)cc2c1	6281672	FRFAJNQUMGKIHE-GJZUVCINSA-N	534.064	3.875	0	40	KHAB	
COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1	9063843	OEFUMIGRCCIQME-UHFFFAOYSA-N	514.987	3.853	0	40	KHAB	
COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N(C(C)C)C(C)C)c3ccccc23)c(OC)c1	10460903	LSOKWOHXLYJYEO-UHFFFAOYSA-N	515.632	3.716	0	40	KHAB	
O=C(CCCn1c(SCC(=O)NCCc2ccccc2)nc2ccccc2c1=O)NCc1ccco1	11847555	DQIXWEYTZLPNKV-UHFFFAOYSA-N	504.612	3.537	0	40	KHAB	
C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccccc1	13109359	XUZLFLFFCZPAJE-INIZCTEOSA-N	516.522	3.969	0	40	KHAB	
COc1ccc(CNC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)cc1OC	19934832	MVCMXAWWIGCSEH-UHFFFAOYSA-N	504.992	3.878	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1	19973286	KXNOBIBBLCCGFI-RUZDIDTESA-N	500.559	3.554	0	40	KHAB	
COCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1	26120626	GGQVTYFNFJPEMC-UHFFFAOYSA-N	505.662	3.602	0	40	KHAB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1	33659844	JFUPFZVPLGOWBQ-KDSDTBODSA-N	500.620	3.934	0	40	KHAB	
c1ccc(-c2ccc(CN[C@H]3CO[C@@H]4[C@@H](n5nnnc5Oc5ccc(-n6ccnc6)cc5)CO[C@H]34)cc2)cc1	67899015	YZZNFRQPPKFKHA-YVHASNINSA-N	521.581	3.815	0	40	KHAB	biogenic,in-vitro
COc1ccc2c(c1)[C@@H]1CN(C(=O)CN3CCc4ccccc4[C@@H]3CN3C(=O)c4ccccc4C3=O)CC[C@@H]1N2	70672904	RQHUJPUEXQLHJP-ZXRKZBAXSA-N	536.632	3.701	0	40	KHAB	biogenic
Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccc3c(c2)OCO3)C(=O)c2snc(C(N)=O)c2N)cc1	100290131	QMIZDUFQQXFMBM-VWLOTQADSA-N	557.632	3.561	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC(=O)Nc3ccccc3)Cc3ccco3)cc2)CC1	100380680	ZQCHDPNBDOCFBQ-UHFFFAOYSA-N	531.656	3.530	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	101111337	UCAKZIJOXGZYRH-ALBQUZEBSA-N	534.572	3.569	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	140128428	OTIHZIJNKZGQQE-UHFFFAOYSA-N	550.062	3.748	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1	222590999	WERFETOLUFISTA-GOSISDBHSA-N	562.461	3.947	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223241307	OXRVAQDUCMOJRO-HHHXNRCGSA-N	537.682	3.546	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223378411	TWKKMIGZNWJKNM-SANMLTNESA-N	558.100	3.891	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	223393538	ICXVKUOCWNWEEW-HHHXNRCGSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223774256	SSDJIEPIAWBECI-MUUNZHRXSA-N	609.745	3.789	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223871198	IFWCTEYHXPSXMA-AWEZNQCLSA-N	520.866	3.821	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224229417	KPOMOMKQYXMTTC-LJQANCHMSA-N	552.093	3.804	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224436915	IIMDVXHZIMFYBL-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	225051943	ZJJRZQWTTZOTEL-KRWDZBQOSA-N	514.475	3.745	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225506958	YMKVKZHFYAHGPZ-XMMPIXPASA-N	544.073	3.501	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(Cl)c2)c1	226052103	MTQROGZAXDZBQQ-UHFFFAOYSA-N	544.095	3.527	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2	260811469	SEKPNEVBPVVYAC-OAQYLSRUSA-N	543.686	3.746	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1	408587533	DRHFINRNOFBCEI-UHFFFAOYSA-N	515.582	3.826	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)CC1	408635772	AOZQKMWBFFQKGU-UHFFFAOYSA-N	556.084	3.823	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1	408695135	QIUKAAPTLHWPTI-UHFFFAOYSA-N	540.107	3.695	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1ccc(F)cc1	408786018	FAVRKJWNMHTGFQ-YMSBRDKKSA-N	532.549	3.896	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)c(C(=O)O)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408870697	XCJCNVJFMPKUFF-OLROSQPISA-N	532.405	3.825	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c2=O)=N1	409111150	BBAXKFLUSDRZLG-LAGVDGIJSA-N	538.025	3.563	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409170279	UDZZXHBWJABFFN-ZYSRDMNZSA-N	593.149	3.758	0	40	KHAB	
COc1cc(CN2CCOC[C@](O)(COc3cccc(Cl)c3)C2)ccc1OCCCn1ccnc1C	585274501	ZDGQWDYBEQHXAD-MHZLTWQESA-N	516.038	3.965	0	40	KHAB	
Cc1nc(CC(=O)N(C)CCC[C@H]2C(=O)N(C)CCCCC3(CCN(C(=O)OC(C)(C)C)CC3)COCC(=O)N2C)cs1	643560721	DLNJJCIQOHGRCN-VWLOTQADSA-N	621.845	3.736	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1O	906240	YHVNDZYRRNPQFR-MHZLTWQESA-N	517.586	3.958	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccccc1OC)Cc1cc2c(C)ccc(C)c2[nH]c1=O	1375624	SEZHGEBZOHINJM-HSZRJFAPSA-N	518.618	3.857	0	40	KHAB	
O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(=O)n(-c3ccccc3)c(=O)n(Cc3ccccc3F)c2c1	2691839	WGQGPVKCCLZWFY-UHFFFAOYSA-N	523.520	3.999	0	40	KHAB	
Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(=O)n(-c2ccccc2)n1C	3194163	KJHBKOVDVFQWGI-UHFFFAOYSA-N	504.612	3.677	0	40	KHAB	
CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1	3358577	PPGOCQAJINCTNL-UHFFFAOYSA-N	542.013	3.739	0	40	KHAB	
O=C(OC[C@@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1	4964048	GUEPFYBEHGIHIW-KZZMTEEBSA-N	555.539	3.760	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccc(OC)c(OC)c1	6821010	USOOKAUHDNMKQZ-OAQYLSRUSA-N	527.025	3.881	0	40	KHAB	
CC1(C)Cc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(N)=O)C(C)(C)N1	8881872	HGYQEHGREKXUMA-UHFFFAOYSA-N	518.705	3.823	0	40	KHAB	
CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)c2C(=O)NC)C1	8920701	VFFSQBGZVVYBLT-UHFFFAOYSA-N	526.684	3.953	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccc(C)cc2)cc1	9600849	HTIPZSGCVWYEQB-UHFFFAOYSA-N	520.611	3.635	0	40	KHAB	
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](C)C(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12	11867044	FICOEFSSZGPVNT-ITESVNAYSA-N	532.637	3.729	0	40	KHAB	
O=C1C[C@H](N2CCC(O)(c3ccc(Br)cc3)CC2)C(=O)N1c1ccc(Br)cc1	12429082	QGHSSYSDDFZVRT-SFHVURJKSA-N	508.210	3.827	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	13023442	UTWNPKASNGJFFX-SANMLTNESA-N	514.586	3.630	0	40	KHAB	
Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)c(C)c1	13693568	CWWVGUMETIICJO-KUXNCQQFSA-N	504.590	3.993	0	40	KHAB	
Cc1ccc(N2C(=O)[C@@H]3[C@H]([C@H](O)c4ccc(Cl)cc4)N[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	13734808	GOIXEKAKNYGVGJ-SALHDBGSSA-N	501.970	3.615	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@H]1c1cccc(OC)c1	13943430	CJKLGMVQFROHLW-JCAJYURWSA-N	513.413	3.569	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(Cl)c4)CC3)cc2c1	20083798	XASQNWLWIKEOGF-HSZRJFAPSA-N	508.026	3.843	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccc(F)cc2)cc1	20462250	GODLCQGLNLFUJL-UHFFFAOYSA-N	508.575	3.922	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(Cc4ccccc4)CC3)cc2c1	22869342	WBNFLGYAGDUQHA-MUUNZHRXSA-N	539.615	3.618	0	40	KHAB	
O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)NCC1(N2CCOCC2)CCCCC1	22920250	UKZLASJXARVGJN-UHFFFAOYSA-N	526.672	3.823	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2OC)cc1OC	38145142	BLWFXHNBDZDAEB-DEOSSOPVSA-N	567.668	3.605	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(=O)(=O)c1ccc(C)cc1	59652361	YRMAZQITAZQOHK-UHFFFAOYSA-N	537.638	3.618	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(OCc2ccccc2)cc1	59853180	MTDSYZUBFOILGI-UHFFFAOYSA-N	566.661	3.866	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCCc1ccc(OC)c(OC)c1	70706934	AROXQSYUOSPXAV-MDGPIOEHSA-N	539.698	3.942	0	40	KHAB	biogenic
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(OC)cc3)n2-c2ccccc2OC)cc1	97985218	QFTRLMKERUFYST-UHFFFAOYSA-N	638.772	3.976	0	40	KHAB	
NC(=O)N1CC[C@@H](n2c(=O)[nH]c3cccnc32)C[C@@H]1[C@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O	100039050	IGPJIPJVBAUGIU-MXHNKVEKSA-N	566.531	3.672	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)o1	100324693	UOQYOLKIXHVXIN-FQEVSTJZSA-N	527.603	3.626	0	40	KHAB	
CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)cc(C)cc2[nH]c1=O	100385576	AKRADUSABNPDAS-XMMPIXPASA-N	546.628	3.967	0	40	KHAB	
C[C@@H](O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1	101424750	NYZTTWBFGZKWBP-WINIVTDRSA-N	534.590	3.842	0	40	KHAB	
CC12C(c3ccccc3)=C(c3ccccc3)C([C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]31)[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	102445484	YEWQGSQPRAETAP-BQDDKDSTSA-N	580.681	3.808	0	40	KHAB	
CC(C)C[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12	103013912	OXQWRDPRSYEMRK-KJDXMVLPSA-N	562.670	3.637	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(Br)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	105497619	DZESELPOOOCZBH-JUTHHCEFSA-N	557.466	3.886	0	40	KHAB	
Cc1c(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c(=O)n(-c2ccccc2)n1C	113945388	IOTHVLZGNGLWBF-KRWDZBQOSA-N	537.469	3.972	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222462279	YZRIUVMUYIQVHH-RUZDIDTESA-N	574.099	3.509	0	40	KHAB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)c1ccc2c(c1)OCCO2	222707052	OQOVWBWVLOQLCV-INIZCTEOSA-N	523.449	3.640	0	40	KHAB	
COc1ccc(C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)NCc1ccccc1	222907990	AUKCNYJNTJLWBT-NDEPHWFRSA-N	571.655	3.898	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223221855	DNQUFHVVBVRACY-RTBURBONSA-N	568.534	3.864	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223257669	YFCZYWVXFLCACW-LJQANCHMSA-N	550.892	3.975	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223304163	QLFOIFKJXSVLPI-GJZUVCINSA-N	547.677	3.776	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223456234	YHAGSZCXIWHBIA-XIFFEERXSA-N	636.790	3.761	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223577774	YALMWKPADCBSCQ-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
CCc1ccc(OCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223717663	KOACNTNKXUPUAX-UHFFFAOYSA-N	512.628	3.965	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223738639	SHGZSSPBEBBNBW-KRWDZBQOSA-N	510.031	3.721	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223812013	MLEWCCXYGXYVLD-NRFANRHFSA-N	512.047	3.969	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223840695	NLGZYKVXFDFJHP-IBGZPJMESA-N	506.068	3.891	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	224010632	RCGRDDKPCFTRQJ-RUZDIDTESA-N	517.692	3.747	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224056495	SBQOOLXHKHOBOT-SFHVURJKSA-N	566.518	3.700	0	40	KHAB	
COc1ccccc1OCCNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	224210717	DDIMZLFXYSMSMP-INIZCTEOSA-N	501.432	3.739	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224379561	RFBIACPPYGZQIW-JOCHJYFZSA-N	542.073	3.977	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224954957	GQDZZZDIKQADIE-XMMPIXPASA-N	501.693	3.692	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	225625913	UOHNZSHVSUKRRI-VWLOTQADSA-N	528.074	3.801	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)cc1	226046748	ZWGIBCQSADEEFZ-UHFFFAOYSA-N	537.638	3.946	0	40	KHAB	
CCN(CC(=O)NCCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1cc(F)ccc1OC	226070126	DCVXJAQNBMHXSN-UHFFFAOYSA-N	509.003	3.665	0	40	KHAB	
CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)COc3ccc(F)cc3)CC2)CC1	257331180	XRSJWHOXAFIDGK-UHFFFAOYSA-N	518.029	3.710	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	260707815	VDIUNAVVEHHMJQ-AREMUKBSSA-N	547.718	3.972	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260745375	BSJQRCITCFFONQ-GOSISDBHSA-N	522.067	3.591	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1	261007112	RHMDYWNDTYVHRA-GDLZYMKVSA-N	562.736	3.998	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3ccccc3F)CC2)cc1C	408550387	DFWFBSMRJCGVEI-UHFFFAOYSA-N	525.646	3.725	0	40	KHAB	
O=C(COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)Nc1ccc(Br)cc1	408675666	BKXSCSTWNAYULF-HDLCADABSA-N	545.389	3.823	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	408701632	BIDKBQSSTIRRDW-UHFFFAOYSA-N	505.662	3.597	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(Br)c(N(C)C)o4)c(=O)n32)cc1	408863500	SHFYUYIWADNYDD-PRWBYUBPSA-N	560.470	3.617	0	40	KHAB	
COC(=O)COc1ccc(Br)cc1/C=C1/NC(=O)N(Cc2ccc(Br)cc2)C1=O	408929306	VWNRKNZWAYRFTI-CXUHLZMHSA-N	524.165	3.856	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1cccc(Cl)c1Cl	408983846	DNARLCSDWMNFPG-IFNMQTAJSA-N	547.416	3.569	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409119935	UQZAGFWBZWJXKV-GOBJLOIFSA-N	572.868	3.561	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)c1OC(C)C	409136367	UCLKCNGBDVRCEN-GZTJUZNOSA-N	513.410	3.530	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	409162925	JONXYZCFBANYMJ-PSAPEEBNSA-N	649.766	3.606	0	40	KHAB	
COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccccc4OC(F)F)c(=O)n32)c1	409164690	MDARDKVDPXXSEI-VVOOWDFBSA-N	544.576	3.805	0	40	KHAB	
CNS(=O)(=O)c1ccc(CCC(=O)N2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)N(C)C3)CC2)cc1	643563630	HHJUCDVDPJYXSK-HSZRJFAPSA-N	555.741	3.788	0	40	KHAB	
Cc1nccn1CCC(=O)N1CCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C(=O)N(C)CC1	643581675	PQJZUWHQXKPELI-UHFFFAOYSA-N	524.625	3.623	0	40	KHAB	
Cc1ccc(CN(c2ccc(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)cc2)S(C)(=O)=O)cc1	628068	WNFHRAADIWIPAN-UHFFFAOYSA-N	501.630	3.609	0	40	KHAB	
Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)N3CCN(c4ccc(F)cc4)CC3)cc12	1382041	NUJKTTIKIJAWNC-AREMUKBSSA-N	513.577	3.823	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1cccc(OC)c1	2168541	GNZJUDRHUOKKDT-ZPVURNRZSA-N	556.640	3.961	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2F)cc1	6143017	OSAOCHZBHGGTAT-CQSZACIVSA-N	517.510	3.908	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccc(OC)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6601248	KQRAFPXXMHCKGX-QFIPXVFZSA-N	539.658	3.530	0	40	KHAB	
O=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1)Nc1ccccc1	8445156	BQGIGEMILMLETR-UHFFFAOYSA-N	564.697	3.629	0	40	KHAB	
Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)c1	9193801	MBARMTRSKRMBDN-SVEHJYQDSA-N	529.616	3.987	0	40	KHAB	
COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1OC	10041531	LBVZYZNGURHYFD-JXMROGBWSA-N	516.023	3.855	0	40	KHAB	
CCOC(=O)Nc1ccc(S(=O)(=O)N2c3ccc(S(=O)(=O)N4CCCCC4)cc3C[C@@H]2C)cc1	10119379	XJGFEJNTWFOWKP-KRWDZBQOSA-N	507.634	3.570	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cc(NC(C)=O)ccc2OC)c1	12546656	VIGMBKUJBPVGAT-UHFFFAOYSA-N	519.601	3.572	0	40	KHAB	
CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C	12934016	QFDGUAGSHYWHOT-UHFFFAOYSA-N	519.023	3.772	0	40	KHAB	
CCc1cc2c(=O)c(-c3nncn3-c3ccccc3)coc2cc1OCC(=O)NCCCCCC(=O)O	13137990	VZQKAUIXONPGSL-UHFFFAOYSA-N	504.543	3.743	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1	19856016	OSWZJFGCSKFOBC-UHFFFAOYSA-N	510.568	3.711	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N(Cc1ccc(OC)cc1)Cc1cccnc1	20082917	JPUVEFZHMOWTRT-HHHXNRCGSA-N	525.613	3.665	0	40	KHAB	
COc1cccc(CN2CCN([C@@H](c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1	20083399	PQROHZIRCWHOCF-SANMLTNESA-N	515.662	3.802	0	40	KHAB	
C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1OC	34828843	GJOYNMLZYJMEHU-ACCUITESSA-N	523.615	3.550	0	40	KHAB	
CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)C1=CC[C@H]3[C@@]4(C)CC[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(C(=O)O)[C@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O	67913315	CFAJIMXUZRPYDP-CCEMJEOVSA-N	634.807	3.732	0	40	KHAB	biogenic,in-vitro
O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(Cl)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	100290687	CLGOZJVCTQPVJK-ARNLJNQMSA-N	573.481	3.691	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)c1OC	100337030	DADUWBZVWLSCDD-BTYSJIOQSA-N	571.634	3.721	0	40	KHAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1	102252305	DOBVGWJIYCTGLK-VSGBNLITSA-N	556.663	3.817	0	40	KHAB	
COc1ccc([C@H](CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)N(C)S(=O)(=O)c2ccccc2)cc1	216510225	ACEOPYFHMOMADP-SANMLTNESA-N	551.665	3.520	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	222847857	JWSRVMHXTOLQRZ-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223107394	ROWWHXFLQFKNMH-GOSISDBHSA-N	538.508	3.590	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223123328	RGZIDELHAGXXCL-LJQANCHMSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223196593	WGVIFJNZSFUIED-SANMLTNESA-N	525.646	3.676	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223223603	IGEHMVQCKQIYBJ-NRFANRHFSA-N	528.046	3.587	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	223381947	FIMVSKYBHDSYAH-SANMLTNESA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1	223524368	JOWODZMUNNLVSL-QFIPXVFZSA-N	523.655	3.834	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223733399	NGYCTGQYQWFEFK-RUZDIDTESA-N	530.735	3.948	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224046988	ZHXSSDIIPHJBJS-HSZRJFAPSA-N	552.535	3.981	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224303925	RHIZGKVPIDDSSL-AREMUKBSSA-N	543.636	3.897	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224342846	GWGDOIWBQBEBIU-KRWDZBQOSA-N	561.507	3.935	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224824545	HBJVFGVTVSVDBE-MRXNPFEDSA-N	544.899	3.812	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225249348	UOLGZFUSCRLALY-SFHVURJKSA-N	566.518	3.751	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	225396413	FYGOEYHUVBRJJY-FQEVSTJZSA-N	544.073	3.848	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	225453934	KDHGHSCEYOBFGU-CYBMUJFWSA-N	551.290	3.685	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	225473971	YBACODLZYBGWKY-IBGZPJMESA-N	604.523	3.825	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225606775	UDSAESOTAHDHNX-WMZHIEFXSA-N	508.084	3.991	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225635964	IUKGAUPFYGPKOD-DYESRHJHSA-N	520.051	3.597	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260754893	RGTSUJPGBUYUCE-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	260880057	BWCQRMKRRCRRSF-VGSWGCGISA-N	512.047	3.967	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3ccc(Cl)cc32)cc1	260934958	NTAPNMMTCKHBAR-UPCLLVRISA-N	565.069	3.586	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1	408671303	UCJNZYNBNWEJNM-GBWAXLIHSA-N	502.954	3.856	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1cccc(C(F)(F)F)c1	408679222	CLAYOFFXJZFYBJ-QXUYJFJKSA-N	514.500	3.830	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4F)CC3)cc2)c(OC)c1	408694637	LECGSKNQWUWFKR-UHFFFAOYSA-N	591.683	3.824	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	408714476	RMCPJYQLISHWGT-AREMUKBSSA-N	555.678	3.597	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc1	408714894	SAOIAUSOUAJSSP-UHFFFAOYSA-N	591.733	3.800	0	40	KHAB	
COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(OC)c1O	408927192	VPVVONCFSZUKNU-FJWZAKCXSA-N	540.663	3.632	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC)c(Cl)c4)c(=O)n32)c1	409021977	BMMCCUQOIPPQQL-JUTHHCEFSA-N	513.015	3.857	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1	409169292	WUWNIGHIHWGNEJ-UHFFFAOYSA-N	575.472	3.831	0	40	KHAB	
O=C(Cn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc21)Nc1ccccc1	409200671	JOALFGXQQLFOMW-OEAKJJBVSA-N	511.513	3.951	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN(C)C3CCOCC3)cc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643584748	JEFBRJPZDMYUDT-PXLJZGITSA-N	697.877	3.851	0	40	KHAB	
COc1cc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccc(C)cc3C)c(=O)[nH]c2cc1OC	895448	AVDXHUURDGFBBF-UHFFFAOYSA-N	510.660	3.693	0	40	KHAB	
O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1cc(=O)[nH]c(=O)[nH]1)c1cnc2ccccc2c1	1342095	XIRJEQLBDFGYEV-VWLOTQADSA-N	515.545	3.588	0	40	KHAB	
O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccccc1C(=O)c1ccccc1	2664708	DBJCYJONSGMYGC-UHFFFAOYSA-N	518.547	3.785	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(Cl)cc2)cc1	6074465	QPLIUKRIWHQEGT-LJQANCHMSA-N	516.023	3.789	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)cc3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccco2)cc1	6074634	ATYHSHSVYYCJNC-RUZDIDTESA-N	532.601	3.635	0	40	KHAB	
COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5ncccn45)cs3)cc2)nc(OC)n1	6088815	BYXWQRBPPYYJPI-UHFFFAOYSA-N	524.588	3.513	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCC(C)C)c1ccc(F)cc1	6134500	WMPWAYCVZOOOTR-NRFANRHFSA-N	513.595	3.522	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)C[S@@](=O)C3)cc1	6184122	XEJIOUCCQQUYKS-JGCGQSQUSA-N	507.037	3.571	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	8438702	UJOIYBVJZVJRDT-JUTHHCEFSA-N	573.465	3.674	0	40	KHAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1C(=O)N1CCOCC1	9601225	KRRUGBNMRPAWHS-UHFFFAOYSA-N	514.003	3.646	0	40	KHAB	
O=C(CNC(=O)c1sc2ccccc2c1Cl)OCc1cc(=O)n2cc(Br)ccc2n1	13128664	WEXQBQXJAQBWEE-UHFFFAOYSA-N	506.765	3.798	0	40	KHAB	
COc1ccc([C@H]2C[C@@H](CN(N(C)c3ncc(C(F)(F)F)cc3Cl)S(C)(=O)=O)ON2C)cc1	13397189	ODOCRHWNAJGZMM-FUHWJXTLSA-N	508.950	3.752	0	40	KHAB	
CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(F)(F)F	97955846	YHSRVCSUHVYVRU-FQEVSTJZSA-N	528.534	3.608	0	40	KHAB	
O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1)c1cccc(S(=O)(=O)N2CCOCC2)c1	97979259	XKRMMINWOYXSMS-JFFNHNPXSA-N	579.631	3.874	0	40	KHAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)cc1Cl	100090517	FDBTUWWHKKMVOB-KRWDZBQOSA-N	544.095	3.707	0	40	KHAB	
COc1ccc(CCN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC	100339361	JSZVHOODHCLHNL-UHFFFAOYSA-N	534.656	3.515	0	40	KHAB	
COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)cc1	102001673	PCYNKWCZNZLSDF-RZDMPUFOSA-N	536.592	3.983	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)NCCCN3CCOCC3)cc2)cc1	216520814	HEQPVZHCBXCJFY-UHFFFAOYSA-N	537.682	3.608	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222545547	CLXLWHDPEGCLQH-OAQYLSRUSA-N	520.051	3.597	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222585836	DSSYWNRVIOXZOO-MHZLTWQESA-N	555.672	3.767	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)c(C)c2)cc1C	222812539	DRAFFJGQRWYJOL-UHFFFAOYSA-N	545.683	3.989	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222815650	WIYCFSKKIKSBTK-JOCHJYFZSA-N	560.459	3.524	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222889040	XSKDGQLLWRVHEU-XMMPIXPASA-N	503.665	3.573	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223342656	FXKBAGSIECQLDW-OAQYLSRUSA-N	514.475	3.930	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223442776	SRVPXTNCDKCRJV-AREMUKBSSA-N	525.646	3.531	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224350044	BQKWXSDWSIWZSI-QHCPKHFHSA-N	564.104	3.743	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224407272	AWEHSIUUMVQGQC-GOSISDBHSA-N	543.517	3.796	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224579639	LSZWLRSECMZSCF-QHCPKHFHSA-N	554.109	3.847	0	40	KHAB	
Cc1ccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)n2)cc1	224630606	LGXQIBTZTMVBDA-UHFFFAOYSA-N	504.981	3.623	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	225004974	ARYLVRIQBSDZBR-OAQYLSRUSA-N	533.691	3.584	0	40	KHAB	
COc1ccc([C@@H](CC(C)C)NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1	225082065	AWEBUVITRRGKNI-XMMPIXPASA-N	504.649	3.561	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1	225414689	ASQHXNNZAZBRPF-SFHVURJKSA-N	518.010	3.838	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3nc(-c4cccc(Br)c4)no3)CC2)cc1	225483375	SNEJGNWNODRQDS-UHFFFAOYSA-N	519.421	3.525	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	225579551	GHMJCBAONJFZIK-MHZLTWQESA-N	521.683	3.764	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225652995	DRVPDLODLKWATQ-IARZGTGTSA-N	545.680	3.893	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225706998	CVZCWGGMPRBWOO-OAQYLSRUSA-N	513.582	3.803	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1	225986137	KJALVQKNUWUSGT-UHFFFAOYSA-N	522.048	3.563	0	40	KHAB	
O=C(O)c1cnc(N2CCN(CCOc3ccc(F)cc3)CC2)nc1COc1ccc(F)c(Cl)c1	257206885	BFIABELFZMRXCO-UHFFFAOYSA-N	504.921	3.886	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	261049445	ZVCHQQGXLGNIAE-JPYJTQIMSA-N	554.109	3.845	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)ccc1Cl	409168348	LNPMPUNGXLBXEF-GIJQJNRQSA-N	520.947	3.827	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@H]1c1ccccc1	409171723	FXKPWWQDSLADHJ-ZRXICNQRSA-N	632.742	3.749	0	40	KHAB	
CC(C)[C@H]1C(=O)N(C)CCCCN(C(=O)CCN2CCCC2=O)CCCCOc2ccc(Cl)cc2C(=O)N1C	643559165	OQKHRBZAAZRZIA-MHZLTWQESA-N	563.139	3.689	0	40	KHAB	
O=C1N[C@@H]2CCN(C(=O)CCc3ccc(F)cc3)C[C@@H]2CC=CCC2(CCOCC2)C(=O)N[C@H]1Cc1ccccc1	1615124248	RNSUFFCAVXDSGS-MKYKQAKUSA-N	561.698	3.966	0	40	KHAB	
Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)C(C)C)cc1	686738	RFNCBVREZIDZEC-DEOSSOPVSA-N	506.676	3.692	0	40	KHAB	
CCOC(=O)[C@@H](Cc1ccc(NC(=O)/C(=C/c2ccccc2)NC(C)=O)cc1)N1C(=O)c2ccccc2C1=O	820408	DQYKTOCQVPMCRF-ARDUGYFRSA-N	525.561	3.573	0	40	KHAB	biogenic
CCn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21	971078	SPDAVRRYWNJMGU-UHFFFAOYSA-N	502.546	3.646	0	40	KHAB	
COc1ccccc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)Cc1nnnn1CCc1ccccc1	1373990	ICVFDVOGKVTIQU-UHFFFAOYSA-N	538.608	3.740	0	40	KHAB	
Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2-c2ccccc2)cc1	2237101	TYXFPZXGFFKSRT-UHFFFAOYSA-N	509.613	3.533	0	40	KHAB	
Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)cc1	6245130	SZZPVSSKKHGKNQ-XMMPIXPASA-N	501.566	3.872	0	40	KHAB	
CC(C)[C@@H](C(=O)Nc1ccc(N(C)C)cc1)N(Cc1ccccc1)C(=O)CN1C(=O)C(=O)c2ccccc21	8695741	OAJUPISRFDTSMP-MHZLTWQESA-N	512.610	3.974	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4nc(SC)sc4c3)cc2)CC1	9434132	IIHUPQBEBMEAQM-UHFFFAOYSA-N	520.658	3.733	0	40	KHAB	
Cc1ccc([C@H](C(=O)NCCC(C)C)N(Cc2ccco2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)o1	12479998	LOIXOHOZVZYRHD-XMMPIXPASA-N	508.554	3.906	0	40	KHAB	
O[C@@H](CNC1CCC(NC[C@@H](O)COCc2ccc(Cl)cc2)CC1)COCc1ccc(Cl)cc1	12540253	VFYFBSFMPCZEOD-TXFWVUOCSA-N	511.490	3.939	0	40	KHAB	
O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)Nc1ccc(OCc2ccccc2)cc1	22250124	UKAMKHWSVNTFHS-UHFFFAOYSA-N	517.003	3.957	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2cc(C)ccc2C)cc1OC	38145981	IGLUPTXBDGNNKT-SKCUWOTOSA-N	549.624	3.713	0	40	KHAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCC2)cc1)c1ccc(OCc2ccccc2)cc1	44871564	VUEKJLYWLCODSC-UHFFFAOYSA-N	507.656	3.944	0	40	KHAB	
O=C(NCc1ccc(CN2CCCCC2)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1	44874368	ZJBXYLKIYYNUKI-MHZLTWQESA-N	505.640	3.945	0	40	KHAB	
Cc1cc(OCC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)NC[C@@H]2CCCO2)c2c3c(c(=O)oc2c1)CCC3	97957187	AVFCFGOPDSZAGC-NZQKXSOJSA-N	539.028	3.645	0	40	KHAB	
CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	97971622	LKYNAQSYQLFTCM-XGISMZMVSA-N	562.744	3.515	0	40	KHAB	biogenic,in-vitro
CC[C@@H](C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1)N(c1ccccc1)S(C)(=O)=O	100097826	GYTYRODWTZEHGW-DEOSSOPVSA-N	539.654	3.860	0	40	KHAB	
COc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(S(=O)(=O)CC(=O)N(C)Cc3ccccc3)o2)cc1	101295123	IJIPETVEYWTOPE-UHFFFAOYSA-N	554.646	3.924	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccc(OC)cc2OC)cc1	102443291	FSCBPOGRSGBYQL-UHFFFAOYSA-N	565.608	3.715	0	40	KHAB	
O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(C[C@H](O)COc2cc(Cl)ccc2Cl)CC1	103003225	HRYJHKXRDWAYRA-HNNXBMFYSA-N	529.364	3.638	0	40	KHAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)c1cc(C)n(C[C@@H]2COc3ccccc3O2)c1C	103093659	MELDPQVPZFLGID-OAQYLSRUSA-N	580.634	3.564	0	40	KHAB	
COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2C)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1	195557170	VTFUTDJKJJOHSA-RWYJCYHVSA-N	552.697	3.758	0	40	KHAB	
COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCC(C)CC4)c3)s2)cc1	222565163	SCRKFHRCBOKMKS-UHFFFAOYSA-N	502.618	3.895	0	40	KHAB	
C[C@H](C(=O)NCc1ccccn1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222813801	ZMHZZIMWDCAMKK-HXUWFJFHSA-N	555.100	3.842	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223180040	OFCBETWOCOMOEV-QZTJIDSGSA-N	571.513	3.533	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	223217593	XNHWBPOUCDHMRI-DEOSSOPVSA-N	541.645	3.891	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223599865	XDPCSRAWMVUTHR-XMMPIXPASA-N	517.692	3.800	0	40	KHAB	
COc1ccc(CNC(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)cc1OC	224566091	CLRHQUUUOQRPOX-UHFFFAOYSA-N	517.401	3.958	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCCC2)cc1	224749416	IGSNEACTQIQAIV-NRFANRHFSA-N	532.682	3.613	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	225394378	KPFOIKLLDZJCKH-LJQANCHMSA-N	560.072	3.716	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225434960	XHCTVHPYBNHLPA-UYAOXDASSA-N	508.084	3.789	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	225581577	SKWUETMXUWOHKO-AREMUKBSSA-N	521.683	3.764	0	40	KHAB	
COc1ccc(-c2nnsc2C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	225887562	NSMLTGIEOGAMQF-HSZRJFAPSA-N	500.580	3.980	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(N)=O)cc2)Cc2ccc(Br)cc2)cc1	226026357	AGBVFGPRJGECOY-UHFFFAOYSA-N	530.444	3.615	0	40	KHAB	
CNc1nc(-c2ccc(OC)c(NC(=O)C3CCN(S(=O)(=O)c4cc(OC)ccc4OC)CC3)c2)cs1	226046737	PQXLPWWZYKIJBI-UHFFFAOYSA-N	546.671	3.917	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c2ccccc2OC)cc1	260842820	XMWPTBJNDGTWSB-GOSISDBHSA-N	512.584	3.548	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	261013010	URERMDZXQAVZHQ-SFTDATJTSA-N	503.665	3.573	0	40	KHAB	
CCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408546804	WEALOOMGIZKBSP-UHFFFAOYSA-N	511.600	3.921	0	40	KHAB	
Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408689956	ZXNZIAJIVOQAAJ-FQPNBZCCSA-N	525.827	3.948	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1cccc(Br)c1	408986234	OXBUSCRHWFXLEO-CNSVBDKNSA-N	543.439	3.578	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)CC1	409006557	OZHWNBLBPBRINS-UHFFFAOYSA-N	511.015	3.780	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Br)c3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032714	MTOSGSCPYMECFR-AXADVEHHSA-N	710.397	3.979	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409040963	VIJZHZCNAKKSGG-GVZDMDPYSA-N	764.591	3.677	0	40	KHAB	
CCOc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OC(C)C	409071483	RPCBNNQHUKNDLS-UHFFFAOYSA-N	613.556	3.760	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OC)c(OC)c4)c(=O)n32)cc1	409090985	OEFHDDXDXKAWDJ-CSJROMOCSA-N	541.629	3.900	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409100997	WJIRDGWUDGVARQ-ZDGAQAAHSA-N	586.110	3.791	0	40	KHAB	
COc1cccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C(C)C)NC(=O)C2)c1	643555933	BWQHLFLGOFFJKJ-JOCHJYFZSA-N	502.011	3.534	0	40	KHAB	
CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCn3ccnc3)Cc3ccccc31)N2Cc1nccs1	643578048	MTTRZLPILIFGEK-RPWUZVMVSA-N	506.676	3.938	0	40	KHAB	
CN1CCC[C@@H](CNC(=O)CN2CCCCCCOc3ccccc3N(CC(=O)NC[C@@H]3CCCN(C)C3)c3cncc(c3)C2=O)C1	643584536	CWCHLYXETMHPPR-VMPREFPWSA-N	647.865	3.531	0	40	KHAB	
COc1cc(CN2CC[C@H]3CC(=O)N(CC4CC4)C[C@H](O)C(C)(C)COCCC[C@H]3C2)cc(OC)c1OC	1534604424	GLFHCHNOPKQGNL-DPZBCOQUSA-N	532.722	3.977	0	40	KHAB	
CCCc1cnc(Nc2ccnc(C3CCN(C(=O)[C@@H]4CN(C(=O)OC(C)(C)C)CCN4C(C)=O)CC3)n2)s1	2037838486	JFSREYRJORCRIL-NRFANRHFSA-N	557.721	3.803	0	40	KHAB	
COc1cc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2cc1OC	1373650	RXOFNHMVBGGXTN-UHFFFAOYSA-N	502.600	3.844	0	40	KHAB	
CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c1C	2640506	CHXZYOMZJHMUKM-HNNXBMFYSA-N	509.536	3.614	0	40	KHAB	
COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCc4ccc(F)cc4)C(=O)N23)c1	2968284	PCJXVUFYNXDKEG-QHCPKHFHSA-N	545.596	3.871	0	40	KHAB	
Cc1c(NC(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c(=O)n(-c2ccccc2)n1C	3228708	LDWSSDUMAGMIRS-GOSISDBHSA-N	552.584	3.608	0	40	KHAB	
CCCOC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21	4173633	GCBLYBIXWJRUSH-NAMINWQUSA-N	533.216	3.845	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN([C@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1	6443828	LQJGWQCLBMYNHF-BKMJKUGQSA-N	534.064	3.875	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	6488914	LDLHTPJSBJQPJY-JWWRODRKSA-N	517.390	3.834	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1	6600126	ZBLHVQYTTJRCIL-RUZDIDTESA-N	526.613	3.826	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@H](C(=O)NC(C)(C)C)c3ccc(O)cc3)n2)o1	12477647	VWUOHICSVFIOGD-QHCPKHFHSA-N	506.538	3.775	0	40	KHAB	
CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(=O)(=O)c1ccccc1	16162409	KLSRORDNBOQCLG-UHFFFAOYSA-N	507.612	3.555	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1	19856290	BRLPVRIGHKMMIS-UHFFFAOYSA-N	514.531	3.541	0	40	KHAB	
Cc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2cc1C	19940784	GLUHMKOXELFWFB-RUZDIDTESA-N	515.618	3.777	0	40	KHAB	
COc1ccc(OC)c(N2C(SCc3ccc(Br)cc3F)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1	32640904	MFRYANYCTYHQSB-AEFFLSMTSA-N	515.426	3.880	0	40	KHAB	
CCCCN1C(=O)C(=C/C=C/c2c(O)n(CCCC)c(=O)n(CCCC)c2=O)C(=O)N(CCCC)C1=O	33364570	VIOJNMVMOZPCTD-BUHFOSPRSA-N	516.639	3.646	0	40	KHAB	
Cc1ccc(CN(CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1	59837854	GKVIMSVSWYASRC-UHFFFAOYSA-N	594.553	3.515	0	40	KHAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CCn4nc(C(F)(F)F)c(Cl)c4C4CC4)[C@@H]3SC2)s1	97948869	CKRQORNBQAQCQR-UGSOOPFHSA-N	609.077	3.514	0	40	KHAB	
CCOC(=O)c1c(N2C(=O)[C@@H]3[C@@H](Cc4ccccc4)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)sc2c1CCC2	101325748	JGIADVWTMSGSDA-YJKJJXLUSA-N	541.629	3.581	0	40	KHAB	
CC(C)(C)C(=O)/C=c1\s/c(=C\c2ccc(-c3ccccc3Br)o2)c(=O)n1CC(=O)N1CCCC1	101720397	XODDCVIFFMOOIZ-WBWJRUQASA-N	543.483	3.779	0	40	KHAB	
CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccc(C)c(S(=O)(=O)N(CC)CC)c3)[nH]c2c1	103126794	WSSOKTBSABDETF-UHFFFAOYSA-N	567.759	3.711	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	109827653	MBOOSKQIQHTSIW-GVMLUORFSA-N	552.649	3.611	0	40	KHAB	
C/C=C(\C)C(=O)O[C@@H]1C(C)=C2[C@@H]([C@H]1OC(=O)CCCCCC)[C@](C)(OC(C)=O)C[C@H](OC(=O)[C@@H](C)CC)[C@@]1(O)[C@@H]2OC(=O)[C@]1(C)O	163110585	OVNJOWRJTRHRCL-JPUZETJZSA-N	650.762	3.784	0	40	KHAB	biogenic,in-vitro
COC(=O)c1cc(NC(=O)C[C@H](c2ccc(OC)cc2)N(C)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	216511167	YETMNHZDPUBMGZ-XMMPIXPASA-N	540.594	3.659	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222487066	BYUFPSGVCPKUBL-WZONZLPQSA-N	524.083	3.691	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222661362	ZIFMXFLRLWZEGE-LBPRGKRZSA-N	524.829	3.715	0	40	KHAB	
O=C(NCc1ccc2c(c1)OCO2)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223152723	VGZUNHHDWKMIMR-JGCGQSQUSA-N	689.762	3.911	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223390326	YTOCZJLEUWDRCM-NRFANRHFSA-N	552.093	3.947	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223864248	NQYLQDUVVMVENB-GOSISDBHSA-N	543.517	3.776	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	223976121	ZKRRSXWVNIFUBD-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223984081	HRXDDIQJPCIJKV-QFIPXVFZSA-N	583.707	3.770	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	224496663	INLLRZIANGKCIV-QFIPXVFZSA-N	509.672	3.838	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224625002	VWFRJXWRASTZMY-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(I)cc2)s1	224718948	JHWASDBTJVNPIK-UHFFFAOYSA-N	500.343	3.504	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224976889	OQHSWUHAHQWMCM-NXCFDTQHSA-N	519.617	3.632	0	40	KHAB	
COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(CCCN3CCOCC3)c2C)cc1	225211557	UJGNFZONJNYVQP-WDYNHAJCSA-N	562.740	3.984	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225386127	VVFUKDWRWUBZOE-QHCPKHFHSA-N	521.655	3.714	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225574901	ZZFZTOMEWBAEFT-ZJSXRUAMSA-N	545.702	3.644	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	225634840	JYXATSGLUCVGSU-VWLOTQADSA-N	586.110	3.653	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	225681841	RXGICBMIHCNCIT-FQEVSTJZSA-N	505.656	3.905	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)c1	260771435	WIBFLWLJSVRSOB-JOCHJYFZSA-N	553.681	3.841	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260867731	APEOPLISUPIBEN-MOPGFXCFSA-N	524.083	3.755	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260940487	IPGBFYVKPQUCLD-GOSISDBHSA-N	585.508	3.698	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	408607406	MAJPQXKCUFQGOY-UHFFFAOYSA-N	514.556	3.687	0	40	KHAB	
Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c(=O)n(-c2ccccc2)n1C	408701612	BALAOZFFJIHNFN-UHFFFAOYSA-N	503.024	3.811	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408761147	CIGQFICOHLVUKV-KYRGTEIWSA-N	572.639	3.667	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408768358	IESQJIBLABNCPD-GSOQPGDSSA-N	603.491	3.595	0	40	KHAB	
CCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408830444	OHRXWOXADOSDEV-ASSGYOTOSA-N	536.650	3.994	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408907367	MNVOHBHWPANITA-IMEWXKHHSA-N	559.040	3.573	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C3\C(=O)Nc4ccc(Br)cc43)c2=O)=N1	409110482	CLPDIBTZJZMAGK-MBDQKHHZSA-N	582.476	3.672	0	40	KHAB	
COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1O	409333648	UZDJNCWAJJLHDD-CXUHLZMHSA-N	510.309	3.680	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	1222201	CGDHJUZZTXMVOV-UHFFFAOYSA-N	506.580	3.742	0	40	KHAB	
O=S(=O)(NCCn1nc(Br)c(Br)c1Br)c1ccc(Cl)cc1	2150616	KQDDSWMURHPBIJ-UHFFFAOYSA-N	522.444	3.803	0	40	KHAB	
COC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C	4425484	FQGDHIAFDYFGJB-UODIDJSMSA-N	564.683	3.645	0	40	KHAB	biogenic
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2c[nH]c3ccccc23)c1	6074774	CVVIQLWZFDEEBG-QFIPXVFZSA-N	550.641	3.626	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC(C)(C)C)c1ccc(OC)c(OC)c1	6631452	DVSKGWVNRJGMPJ-JOCHJYFZSA-N	555.657	3.543	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	8443620	ZBYSUTJQHBROFX-DIXABZHVSA-N	500.576	3.666	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OCC)c3)c(=O)n2[C@@H]1c1cccs1	9434865	DSLJDYZAZBJHDE-JKALPCAWSA-N	519.044	3.921	0	40	KHAB	
COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)CN2CCN(C(C)=O)CC2)[C@@H]3c2ccc(OC)cc2)cc1	12643545	WEXUYLAVZMJNTA-SBYDTPLSSA-N	516.642	3.991	0	40	KHAB	
CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN(C[C@H]3CCCO3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21	12877594	MURJECYAIWICQH-VPIDHBOOSA-N	503.599	3.786	0	40	KHAB	biogenic
CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	13023712	WUQINZYTJFDEOW-AREMUKBSSA-N	514.586	3.630	0	40	KHAB	
Cc1c(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c(=O)n(-c2ccccc2)n1C	13681788	PRCRSQNAWDESHG-UHFFFAOYSA-N	508.575	3.842	0	40	KHAB	
CCCc1cc(=O)oc2cc(OCC(=O)NCCCCCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12	15955205	AFBOUAQQIDOSKK-MNNSJKJDSA-N	512.647	3.955	0	40	KHAB	biogenic
COc1ccc(CN(C)C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	20046295	SSOVUZSEEPVUOR-UHFFFAOYSA-N	528.627	3.883	0	40	KHAB	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@@H]2[C@H]2CCCN21	35843288	URJKLHVZISVBLJ-ZHSNQQFMSA-N	500.780	3.842	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)cc3C)S(C)(=O)=O)cc2)c1	59886336	ILIAHWXWEFEAHD-UHFFFAOYSA-N	568.073	3.871	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)S(C)(=O)=O)cc1	59888947	YDLSDGUSORFGJR-UHFFFAOYSA-N	538.047	3.863	0	40	KHAB	
CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	85867614	GTZJXEKBDFHJCO-ZXFCHOBQSA-N	654.621	3.521	0	40	KHAB	
CCn1c(SCC(=O)Nn2c(C)nc3sc(C)cc3c2=O)nnc1-c1cc(C2CC2)nc2c1c(C)nn2C	98046156	MXXYVFSGUUCWEJ-UHFFFAOYSA-N	549.686	3.683	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC)c(=O)n2[C@@H]1c1cccc(OC)c1	100303967	TYEGHVDXKRNSTN-WVWKGNOCSA-N	543.439	3.578	0	40	KHAB	
CN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)c1ccccc1	103080086	NAKWTDMMJKGOHA-UHFFFAOYSA-N	546.020	3.810	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1OC	214490906	COKQVUBBEBHQLS-WOJGMQOQSA-N	596.399	3.917	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222581224	QDYDTXRFQGFWGD-RCZVLFRGSA-N	501.693	3.834	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1	222589896	JIPDCZPXGCNMSZ-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc(OC)c1OC	222641575	NBEQQAXUPVRELZ-LJQANCHMSA-N	528.627	3.789	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3c(OC)cccc3OC)c(C)c2)cc1	222806413	LUDNMPBPELVFLT-UHFFFAOYSA-N	514.600	3.907	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223038912	NBBGRSGILCYVQY-RUZDIDTESA-N	569.655	3.654	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223171226	WNRTXRWFEJNFCE-SFHVURJKSA-N	522.067	3.642	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223189208	XZWXQWFVKHSTTR-QZTJIDSGSA-N	564.502	3.706	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223292806	LMUIIBOQWRHRBD-NEKDWFFYSA-N	568.715	3.993	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223583391	KLIQTNPXEMOXLR-AREMUKBSSA-N	619.557	3.977	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223763573	XYGUWCMTFLKBIE-QHCPKHFHSA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224424935	QWVGWZHNLPBDAF-NRFANRHFSA-N	547.480	3.689	0	40	KHAB	
COc1ccccc1OCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1	224502109	TWTRRAYHJFKRMR-HSZRJFAPSA-N	502.976	3.500	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	224662583	AKNVFQGPNSXGDW-IBGZPJMESA-N	505.656	3.831	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	224851505	HFUQCLBFMHZMAV-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	225473707	USGZRANNPOADLG-IBGZPJMESA-N	574.497	3.816	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	225481757	GAYVFJOVWCNUQB-LJQANCHMSA-N	574.497	3.816	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	261032205	XJKRMHGIFRNIQV-LJQANCHMSA-N	608.555	3.853	0	40	KHAB	
COc1cccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2cc(C)ccc2OC)c1	408711052	RLCWNBLQALDUBW-UHFFFAOYSA-N	539.654	3.565	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c2=O)=N1	409110393	VPTJRRDJXIPZGT-QQYUXEJHSA-N	585.483	3.983	0	40	KHAB	
CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1	409138069	ZOKVCOUKRMZMPO-JOCHJYFZSA-N	529.593	3.973	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1cccs1	409146610	UIVFECVQTVOHNW-YPIBWQMHSA-N	541.654	3.734	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c2=O)=N1	409155064	PMCMZVKBQNSCRI-SPLCHINYSA-N	647.750	3.707	0	40	KHAB	
Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCCCN4C(=O)CN(C)C4=O)cc3)CC2)c(C)c1	585279561	DAZAKCIJANJTED-GDLZYMKVSA-N	509.647	3.762	0	40	KHAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cc(C(C)(C)C)n[nH]2)CC(=O)N1	618017815	QNGRKUZPBBYSTO-FQEVSTJZSA-N	518.058	3.546	0	40	KHAB	
CCOc1ccc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1	922926	PPXXZNQTQNOWQN-DEOSSOPVSA-N	536.716	3.876	0	40	KHAB	
COc1ccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5ccc(C(C)(C)C)cc5)c4[nH]3)CC2)cc1	1324742	FPJGXKBUPSGPNM-UHFFFAOYSA-N	500.603	3.889	0	40	KHAB	
CCCOC(=O)c1c(I)cc(I)c(N(C(C)=O)C(C)=O)c1I	4217368	DEVLRUOLAOLLCZ-UHFFFAOYSA-N	640.981	3.967	0	40	KHAB	in-man
CCN(CC)CCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@H](C(=O)NC(C)(C)C)c1ccc(F)cc1	6511195	DXHZDQOYFYXCBD-MHZLTWQESA-N	583.709	3.713	0	40	KHAB	
CC1(C)OC[C@@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2N2C(=O)[C@@H](Oc3ccccc3)[C@H]2/C=C/c2ccccc2)O1	8439689	SIJCESLFPDXFCO-OVRKIEMGSA-N	507.583	3.755	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CCC(=O)NCc4ccco4)C(=O)N23)c1	8608483	CHASMBIZHLONCG-OAQYLSRUSA-N	561.620	3.724	0	40	KHAB	
CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(OC)cc(OC)c3)o2)cc1	9412920	HURLUUCWBFWYPY-SFHVURJKSA-N	500.577	3.959	0	40	KHAB	
Cc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(=O)[nH]2)cc1Cl	9518245	ZORJNBAQJCFTNZ-UHFFFAOYSA-N	512.773	3.653	0	40	KHAB	
CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(OC)c(Br)c2)c1	9906188	UBMHNHVBBCYZLJ-UHFFFAOYSA-N	504.381	3.555	0	40	KHAB	
O=C(CCN1C(=O)c2ccccc2C1=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1	11904009	FEKOGSIKBQXSEO-FQEVSTJZSA-N	503.001	3.719	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	13494890	IZLRCQBMTOWACV-UPVQGACJSA-N	516.602	3.884	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2ccccc2OC)CC1	20080134	JZQMWIGFGXNTAS-RUZDIDTESA-N	517.634	3.589	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1	20455830	ODXNVMVYEJRSSU-UHFFFAOYSA-N	523.658	3.521	0	40	KHAB	
Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc12	22871603	QCLMBPTVJAGRAQ-MUUNZHRXSA-N	541.656	3.882	0	40	KHAB	
CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4cc(C(F)(F)F)ccc4N4CCN(C)C[C@@H]43)C2=O)cc1	33429035	XJUIYSBCARVXIM-RCZVLFRGSA-N	500.521	3.968	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1)[C@@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	35385210	DTVRMMJSKIJTEQ-OODISRMCSA-N	508.965	3.880	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2F)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1N	38145726	SPXPCXUDJBTWRC-JOCHJYFZSA-N	537.548	3.513	0	40	KHAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1	57594903	RARLIPPCXHHJDA-XMMPIXPASA-N	508.623	3.783	0	40	KHAB	
COc1cc2c(=O)n(Cc3ccc(C(=O)N4CCCC4)cc3)c(=O)n(Cc3cccc(C)c3)c2cc1OC	64449316	CDJOWWRGPBHMAE-UHFFFAOYSA-N	513.594	3.821	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1	97980205	VOYPYRCBLVNEIF-UYRXBGFRSA-N	569.492	3.642	0	40	KHAB	
CC[C@@H](CO)NC[C@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21	98048125	FHTMETYSLCJRQS-GJZGRUSLSA-N	564.205	3.725	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)NCCc3ccc(OC)c(OC)c3)C2)cc1	100094241	HAISPMDWOUVLPN-QFIPXVFZSA-N	581.691	3.724	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2c[nH]c3ccccc23)cc1C	100325809	MCRBXGHMBHVDSC-UUOWRZLLSA-N	546.653	3.606	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1CCc1ccccc1)[C@H]([C@H](O)c1ccc(Cl)cc1)N[C@@]21C(=O)Nc2ccc(Cl)cc21	101388552	ZVRKSGWNODBANZ-ZTCQUFLUSA-N	536.415	3.690	0	40	KHAB	
O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	102917451	QFCPABWJNAAKJC-UHFFFAOYSA-N	543.432	3.839	0	40	KHAB	
COc1ccc(CN2C(=O)/C(=C\Nc3cc(S(=O)(=O)N(C)C)ccc3C)c3ccccc3C2=O)cc1	103004462	GFPYXRNSAYPKRE-JLPGSUDCSA-N	505.596	3.890	0	40	KHAB	
CCCn1c(SCC(=O)NCCN2C(=O)S/C(=C/c3ccccc3F)C2=O)nc2ccccc2c1=O	103083042	RVOYWDPZOUWLBV-XSFVSMFZSA-N	526.615	3.890	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	222801383	KWXMRIQHJRKMKC-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1	222896308	HJXXTGXRKRSEEA-QHCPKHFHSA-N	507.656	3.705	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	222967398	GYBJCMTXKQAVEN-GOSISDBHSA-N	512.047	3.887	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	223066532	ROPOFJBXSAPROQ-QGZVFWFLSA-N	542.471	3.688	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223087491	WVWHZPMSZSCAGC-JOCHJYFZSA-N	517.692	3.883	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223128599	OXHAMRMQWSLAHU-GOSISDBHSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223148828	CLNLMENYFSTHDT-SANMLTNESA-N	567.708	3.554	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223375854	ZIYSGDWFVMIUPE-NRFANRHFSA-N	554.109	3.845	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cccc4ccccc34)Oc3ccccc32)cc1	223554236	ZPKPPBAWOAHMRD-MHZLTWQESA-N	518.591	4.000	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	223775286	PYQYPOZSLKNEOW-NRFANRHFSA-N	511.619	3.883	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223948689	NUXCWAVXFSKNAA-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223963868	PNPZLRZCEIFKNY-XMMPIXPASA-N	517.692	3.802	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224460181	BUCLNIIVNHQQOT-JOCHJYFZSA-N	542.485	3.906	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224624262	VVJKAHPDNYSWQX-AREMUKBSSA-N	527.687	3.564	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225156407	YCXAUZJETWSFDL-INIZCTEOSA-N	516.010	3.718	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225163072	NNVBHVRFAKXBDU-MSOLQXFVSA-N	520.051	3.597	0	40	KHAB	
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c(C)n1-n1cnnc1	225586427	JNQBEOREGBPPDP-ZEQRLZLVSA-N	504.595	3.543	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225708491	YAIYXHVQRJVXTA-FOIQADDNSA-N	540.469	3.860	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225740546	NKRYMDQKTKPZTE-MUUNZHRXSA-N	568.715	3.851	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225740570	NKRYMDQKTKPZTE-NDEPHWFRSA-N	568.715	3.851	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)CC2)cc1Cl	226080140	AKCRUYPUVWTNQP-UHFFFAOYSA-N	520.051	3.553	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1	260876648	MLPDVKWEQIHXCZ-HHHXNRCGSA-N	521.683	3.780	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260896397	MZCABYJUIYRNOK-JOCHJYFZSA-N	517.692	3.739	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	261094628	UUJKHCUZLDKBSQ-MSOLQXFVSA-N	524.481	3.547	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408830830	OKXHSEBOBLLLGJ-YCLJBNKMSA-N	740.528	3.741	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	408855779	DQNXUXQQQVQUHM-IMEWXKHHSA-N	667.376	3.762	0	40	KHAB	
CCCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	409032970	KLAUEDGBLBYMTH-KOBOZNMDSA-N	638.739	3.936	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(O)c(Br)c3)c2=O)=N1	409034345	NOOODLRSTBWGKG-DPWKNNTCSA-N	533.831	3.920	0	40	KHAB	
CC(C)c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2)cc1	575420281	ADLITBQSCNMILO-RRPNLBNLSA-N	512.697	3.956	0	40	KHAB	
CCc1nccn1CCCOc1ccc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)cc1OC	585272936	PLZHJVXAEWNVSZ-NDEPHWFRSA-N	513.610	3.705	0	40	KHAB	
CCC[C@@H](C(=O)NCc1ccccc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2	887531	ZWDOQUSSLZOGNV-NRFANRHFSA-N	532.626	3.691	0	40	KHAB	
CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1	1097882	VRMUVXXMRLQCIQ-MRXNPFEDSA-N	500.577	3.826	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	2189659	CNJTZSWYMNELAT-SARUNTBLSA-N	531.428	3.941	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(CCc2ccccc2)[C@@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N	6446133	LSHRVSPJQZISIE-RUZDIDTESA-N	542.665	3.857	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccccc3)n2-c2ccc(F)cc2)cc1	9369057	QKYRYSODCDDVTO-UHFFFAOYSA-N	521.574	3.841	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)cc1	9519819	TUWMNJDTWJWPBX-UHFFFAOYSA-N	525.627	3.633	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(NS(C)(=O)=O)c2C)cc1	10362886	JXABNUXFWOBNKL-UHFFFAOYSA-N	503.602	3.737	0	40	KHAB	
COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1OC	10693287	PKARZIGFOCGCFS-UHFFFAOYSA-N	515.459	3.911	0	40	KHAB	
COc1ccc(CN2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)Nc4ccc(OC)cc4)[C@@H]3C2=O)cc1	16000752	KVJDWPTYZIFSHS-YAOOYPAMSA-N	509.562	3.854	0	40	KHAB	
O=C(NC(=S)Nc1ccc(Br)cc1C(=O)O)c1ccc(I)cc1	16400883	KBGJEEANGZHXSH-UHFFFAOYSA-N	505.131	3.879	0	40	KHAB	
O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O)NCCc1ccccc1	20642885	LTDWULSBSCYHMT-DEOSSOPVSA-N	531.682	3.966	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(CC)cc4s3)cc2)CC1	38144546	CBJYETVFYFNWJV-UHFFFAOYSA-N	573.741	3.530	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCc1ccccc1)c1ccc(F)cc1	100284564	MAJFQBPXBCPIOM-DEOSSOPVSA-N	547.612	3.985	0	40	KHAB	
COC(=O)c1ccc(CSc2nnc(NC(=O)CN3C(=O)N[C@]4(C[C@H](C)CC(C)(C)C4)C3=O)s2)cc1	103039274	OVJFGKKTFDTERK-SHACYNPGSA-N	531.660	3.692	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105496931	AOBORIAYKOGGJW-RWTNITNYSA-N	617.518	3.985	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	139701873	NIZQUPAFHWRSKS-UHFFFAOYSA-N	593.525	3.825	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@H]1c1ccccc1	150406795	YXKFEKMKUXSGCQ-XGHXRCDJSA-N	672.282	3.713	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	222374600	AYDHZZJARHLSTP-QFIPXVFZSA-N	583.707	3.770	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	222375376	XAVBMBBBYDGBJG-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	222542488	YAGDSXXSWHKLEV-LJQANCHMSA-N	560.072	3.716	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	222631023	GIQPNFGNPZYHFT-VWLOTQADSA-N	572.525	3.764	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)Nc1ccc(CC(=O)N2CCCC2)cc1	222825738	PZQVKGWQWOOFGJ-UHFFFAOYSA-N	520.051	3.697	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223355399	JZDJKISDJQEXJU-LJQANCHMSA-N	522.401	3.591	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCOc2ccccc2Cl)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223855921	ALAZMRBBUMXNSF-UHFFFAOYSA-N	565.044	3.765	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	223980360	HNFSDENBIHMABV-VWLOTQADSA-N	517.692	3.965	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224255463	XKFOPUJCZRKUAU-IBGZPJMESA-N	524.083	3.694	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	224536366	GDDQDGZXWUGBJU-SANMLTNESA-N	583.707	3.851	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224554335	PXFGERQGOZMHRO-SANMLTNESA-N	558.745	3.791	0	40	KHAB	
COc1ccccc1OC[C@@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1	224707688	NMVNGTXUEHZSDR-LLVKDONJSA-N	517.416	3.852	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224888842	IXMOWFKUAHYOPT-JOCHJYFZSA-N	524.083	3.694	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224951731	IVHAJNBBDAXUML-XMMPIXPASA-N	501.693	3.692	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225006246	ZZFLMTZJOFJKTR-LEWJYISDSA-N	503.665	3.573	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225197555	SRTWJLPXOCZRCI-SFHVURJKSA-N	527.609	3.984	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225323693	LKNCSHGAQLOWQO-JOCHJYFZSA-N	543.517	3.940	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225646048	BMFDPCCAYMFOOQ-INIZCTEOSA-N	547.480	3.687	0	40	KHAB	
CCOc1ccc(CNC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1OCC	225650714	PPLNLKXPHUOXKP-UHFFFAOYSA-N	504.649	3.916	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260797286	PFDKZBWJRNCLTF-OAQYLSRUSA-N	547.718	3.972	0	40	KHAB	
Cc1cc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)ccc1Br	260913215	YRFHEBMCRLSWNL-QGZVFWFLSA-N	542.471	3.605	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1OC	408629862	JGWYLRLZOIUUHE-FMIVXFBMSA-N	535.666	3.757	0	40	KHAB	
CCOc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1	408682770	LOLMIZKIQPQWBK-ILJHRIKUSA-N	524.573	3.848	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)cc1Br	408690257	UOJFBDCODBDMQH-DWBCCHGXSA-N	551.437	3.966	0	40	KHAB	
CCOC(=O)COc1cc(Br)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408950590	TYRMTWHXFFNOTG-QHZSLAKNSA-N	675.554	3.529	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCCc1ccccc1	409124451	AGTWCBIGIQNAQB-UHFFFAOYSA-N	520.392	3.845	0	40	KHAB	
CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O	409141901	CEAVYLIFAXTTNS-HYARGMPZSA-N	604.479	3.903	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)ccc1OCC(=O)N1CCCC1	409158029	WYOWSDBBJHCSJR-WGJPBTIMSA-N	662.809	3.521	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409161173	ZABDLURWPWNYQJ-ZZXMARCTSA-N	713.809	3.589	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1ccncc1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6076966	SDXIWIYHAVMNFH-SANMLTNESA-N	515.593	3.807	0	40	KHAB	
O=C(OC[C@@H]1O[C@@H](n2ncc(=S)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	6143115	SZFMEFKXFONLHR-UHRQBARKSA-N	573.583	3.506	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccco2)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc3ncccc3c2)c1N	6445459	QOGSPPJVZHMQHE-DEOSSOPVSA-N	558.595	3.805	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccco1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21	12482136	LONNFORFPOPEAA-CLOONOSVSA-N	507.978	3.743	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	13031917	SCTIYMHMTCWMRC-VWLOTQADSA-N	502.575	3.578	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22866375	OMRQCIJVAVMJEB-SSEXGKCCSA-N	579.661	3.598	0	40	KHAB	
Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)NCCCC(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4	70707244	AEBYCPBJKQZJFC-XMMPIXPASA-N	544.604	3.977	0	40	KHAB	biogenic
CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1	97987845	XFUGUIUICUBYII-NRFANRHFSA-N	543.671	3.791	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2OC)cc1	100335388	ORPUTOJWEFQLFX-MUAVYFROSA-N	543.624	3.908	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NCc4ccc(OC)cc4)[C@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100432174	YKFDGNKSRMIKDO-IWOYRYHNSA-N	587.717	3.552	0	40	KHAB	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1	102859864	KKJAUIDQDRXAOG-HSZRJFAPSA-N	558.651	3.904	0	40	KHAB	
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)cc1	112236990	ADMDAKTWILBMON-UHFFFAOYSA-N	552.074	3.858	0	40	KHAB	
COc1ccc(CNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	113937091	KIFQNKFXUQJQLC-UHFFFAOYSA-N	504.992	3.878	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	207306517	GGDYAXBPJXWONP-QPJBPQEWSA-N	588.638	3.862	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	222869477	PVNZXMDQMNRLLZ-HSZRJFAPSA-N	524.083	3.755	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222900399	LMZYTAVUQPRXKG-FQEVSTJZSA-N	574.099	3.758	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	222961461	FJEIKQNWDOMSKE-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	223162150	VGCPVFBYLGCRFQ-HHHXNRCGSA-N	539.673	3.833	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223195877	WWYTYRUUXBMEGZ-HHHXNRCGSA-N	567.708	3.554	0	40	KHAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C(=O)NCc2ccccc2Cl)c2ccccc2)cc1	223537909	KMDIYYIWACYZFH-AREMUKBSSA-N	544.073	3.626	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223616129	SWDIWLVPIKMERF-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223895368	NSDQOSPDMRFOHY-QGZVFWFLSA-N	514.475	3.930	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	223983180	QKJZSZZBHCKZKF-NRFANRHFSA-N	539.654	3.807	0	40	KHAB	
O=C(c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1	223998358	VQCIIUNGPDNLBR-PXBIKGBCSA-N	504.542	3.541	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	224292982	TVKNILCMVWQJTN-UHFFFAOYSA-N	592.139	3.900	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224888424	PDFXUTUDGHBPPR-VWLOTQADSA-N	517.692	3.658	0	40	KHAB	
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1NS(C)(=O)=O	225476164	FIJZLLRCYUDGKK-JWQCQUIFSA-N	534.667	3.884	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	225555823	VJATYMREARROMU-MHZLTWQESA-N	521.683	3.764	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)N(C)C)c1	260751153	BILAVOWVTPYIAW-XMMPIXPASA-N	542.746	3.825	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260772560	HGOJSNTXKWAHON-LJQANCHMSA-N	627.545	3.932	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260969475	MFWXYGZTESYMHZ-UXHICEINSA-N	566.120	3.989	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	260981985	OERAHRZCLLZLIA-GGAORHGYSA-N	517.692	3.882	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	261054497	MPDOEFHZVHBGLU-GOSISDBHSA-N	524.083	3.837	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c2ccccc2F)cc1	408616283	FUVJIZCTDZQKCJ-HXUWFJFHSA-N	525.602	3.877	0	40	KHAB	
COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(c4ccc(OC)cc4OC)C3)cc2)c1	408662279	XPJNVXNAACBPPH-FQEVSTJZSA-N	533.533	3.711	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	408920644	LNZWUNJJVHQQDR-MUUNZHRXSA-N	719.661	3.952	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3O)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408939891	IURCFBCYVCSNBH-FFMVHGEESA-N	579.856	3.547	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	408983514	KYEMAFUYVXBXQL-FVECTHPASA-N	549.468	3.640	0	40	KHAB	
COc1cc(C(=S)N2CCOCC2)cc(I)c1OCC(=O)Nc1ccc(C)cc1	409270739	HWCTUDZYBMEAQR-UHFFFAOYSA-N	526.396	3.633	0	40	KHAB	
COc1ccccc1CC(=O)N1CCCC[C@@H]2CN(c3ncc(C(=O)O)c(CCc4ccc(OCCCN)cc4)n3)C[C@H]21	585266063	CHUAJUNBMFXPGT-VAVYLYDRSA-N	587.721	3.756	0	40	KHAB	
COc1cc(CN2CCOC[C@](O)(COc3cc(C)cc(C)c3C)C2)ccc1OCCCn1ccnc1	585281355	ILUBEXYOEMYVHU-LJAQVGFWSA-N	509.647	3.928	0	40	KHAB	
C[C@@H]1NC(=O)C2(CCCC2)NC(=O)CC[C@@H](C(=O)N(C)CCc2ccccc2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O	643578165	IPSSWDDTFJEOCQ-APGVRMINSA-N	695.861	3.662	0	40	KHAB	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1OCCNC(C)C)C(=O)O	2037879540	CODPGQAXCARXRC-GOTSBHOMSA-N	518.054	3.673	0	40	KHAB	
Cc1cc(OC(=O)COC(=O)COCCOCC(=O)OCC(=O)Oc2cc(C)c(Cl)c(C)c2)cc(C)c1Cl	2061000965	NNOWYYVFXAPJHW-UHFFFAOYSA-N	571.406	3.858	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(=O)c4ccco4)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	687894	MHXHIHIOFQFPEF-ZDQFFALBSA-N	544.585	3.619	0	40	KHAB	
COC(=O)c1c(NC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C)C2	1917162	PNFCASKXJITWTP-KXBFYZLASA-N	526.611	3.852	0	40	KHAB	
COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1	6176843	RONJSAIECAMGIH-MHZLTWQESA-N	543.578	3.761	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1	6462229	KYZFNFGNRYUYLE-FQEVSTJZSA-N	513.595	3.665	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N[C@H]3Sc4c(ccc5ccccc45)N3C)cc2)CC1	11852982	QAZIHECXZZQOSP-RUZDIDTESA-N	540.667	3.558	0	40	KHAB	
COc1ccc(C)c2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc12	12140828	IGKDBZLGTNPMPQ-UHFFFAOYSA-N	516.689	3.996	0	40	KHAB	
CC[C@H](c1nnnn1CCOC)N(CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)ccc(C)c2[nH]c1=O	13065296	JSRCHLJGZZPRKD-XMMPIXPASA-N	534.661	3.991	0	40	KHAB	
CCOc1ccc(CN(C[C@H]2CCCO2)[C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2CCOC)cc1	13454075	YYFHRXQMFLLJFV-SHQCIBLASA-N	532.645	3.639	0	40	KHAB	
COC(=O)CSc1nc(SC)nc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3	13786203	MONWRQOCQVSUEK-UHFFFAOYSA-N	506.675	3.914	0	40	KHAB	
CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4cc(OC)ccc4c3)C2=O)cc1	14095247	DRLLUHIRODMYPB-NDEPHWFRSA-N	502.571	3.736	0	40	KHAB	
CCN(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1ccc(OC)c(Cl)c1	19930371	PMLKBWJRDVMCQW-UHFFFAOYSA-N	519.973	3.727	0	40	KHAB	
COc1ccccc1N1CCN([C@@H](c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1	19940585	BWVBKIYMCLIVQP-NDEPHWFRSA-N	521.625	3.792	0	40	KHAB	
CCN(CC)C(=O)[C@@H]1CCCN(C(=O)Nc2cccc(NC(=O)N3CCC[C@@H](C(=O)N(CC)CC)C3)c2)C1	20608552	GTXUYBSESUVRSZ-FGZHOGPDSA-N	528.698	3.911	0	40	KHAB	
COCCn1c(C)cc(C(=O)COC(=O)c2ccc(OCC(=O)Nc3ccc(OC)cc3)c(OC)c2)c1C	25393807	BYXMCTDIWDMRFJ-UHFFFAOYSA-N	524.570	3.826	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N(Cc3cccs3)C[C@@H]3CCCO3)cc2c1	33936800	NQHIVDQNKZEZHE-BPYKYCOYSA-N	520.659	3.834	0	40	KHAB	
COCc1nn2c(C)c(C(=O)N3CCN(Cc4ccccc4)CC3)nnc2c1-c1ccc(Br)cc1	59816371	MHSCLRNBYMKJEL-UHFFFAOYSA-N	535.446	3.967	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NC(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	96222371	PGFUFGFVSBPQJM-NRFANRHFSA-N	511.619	3.580	0	40	KHAB	biogenic
CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2ccccc2)cc1	97985046	GAYPTSKVWFYXIV-UHFFFAOYSA-N	590.731	3.519	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2	100307329	ARXRYVZWBDDQOX-GKKFRVOYSA-N	571.630	3.955	0	40	KHAB	
COc1cccc(NC(=O)c2ccc3c(c2)N(CC(=O)N2CCN(c4ccc(F)cc4)CC2)C(=O)C(C)(C)O3)c1	100439569	LEODYMKMNLCPNT-UHFFFAOYSA-N	546.599	3.939	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	111460888	DEKNZXVJRHQTSD-GSOQPGDSSA-N	573.465	3.587	0	40	KHAB	
C/C(=C\CC[C@@H](C)[C@H]1C[C@@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5OC[C@@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@]35C[C@@H](O)[C@]12C)C(=O)O	118916809	LIFSGPPJRHEFEY-JETLMVPOSA-N	620.824	3.639	0	40	KHAB	biogenic,in-vitro
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1	214677762	PWLCSIWTVOAJEB-LPYMAVHISA-N	560.028	3.651	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222586916	UWPOQNZBRJJDAG-QFIPXVFZSA-N	552.093	3.947	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)s1	222603861	MSRZTLGBZPMTJJ-UHFFFAOYSA-N	560.601	3.964	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	223119118	ZYXBLCSWOFAPAX-FQEVSTJZSA-N	505.656	3.746	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223739222	PUQJNZMBENERNF-QHCPKHFHSA-N	513.660	3.643	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223973061	IDACWQJPYPKBHL-IBGZPJMESA-N	596.544	3.710	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	224360312	FIJMXDVRNADQEI-XMMPIXPASA-N	541.645	3.973	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224471463	QRGCNTNVEYCPOE-NRFANRHFSA-N	531.719	3.948	0	40	KHAB	
O=C(NCc1cccc(CN2CCCC2)c1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	224621861	MHZITHFDLCNTJX-UHFFFAOYSA-N	508.059	3.933	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224716175	RGXZXIGCNWYVBU-INIZCTEOSA-N	589.350	3.920	0	40	KHAB	
COc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1	224784008	VEEDBAHKIGXBLY-UHFFFAOYSA-N	551.665	3.511	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225028376	QMKURDVTEZDTEM-LJQANCHMSA-N	554.109	3.847	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225115219	CZVZTXVOIQGHIN-LEWJYISDSA-N	531.675	3.602	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)no1	225158373	LHBUMWYCTUMQQU-UHFFFAOYSA-N	556.685	3.655	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225323900	UVWJJKKKMBYTPH-NRFANRHFSA-N	572.511	3.864	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225343475	KRPRBVQSDNVPHC-VWLOTQADSA-N	573.712	3.836	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225456984	UFCMXTALZQFXFJ-LJQANCHMSA-N	604.523	3.825	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225592701	VYRZJVRELDSXQV-MHZLTWQESA-N	521.683	3.782	0	40	KHAB	
Cc1n[nH]c(SCCNC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)n1	226017178	DNOZSGDZQAJNDC-UHFFFAOYSA-N	514.460	3.519	0	40	KHAB	
Cc1ccc(-c2ccc([C@@H]3c4sc(=O)[nH]c4S[C@@H]4[C@H]5C[C@@H]([C@@H]6C(=O)N(CCC(=O)O)C(=O)[C@H]65)[C@H]34)o2)cc1	248112845	TXDZFIAFLUWLRK-MSHNAMALSA-N	536.631	3.953	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260741520	AVOGVGWCGBUJPZ-LJQANCHMSA-N	536.094	3.899	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260810810	UEKKWGQLOHTUSR-GOSISDBHSA-N	524.083	3.755	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260825657	ZQXQANNEKROFHV-LJQANCHMSA-N	503.640	3.630	0	40	KHAB	
CCc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260893544	LYFAXGGTFNGYJX-JOCHJYFZSA-N	531.719	3.993	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)cc1	408596373	UMVGYNPJXKENSF-VMPITWQZSA-N	521.639	3.732	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	408618322	FIWZWTVEWIRXJR-UHFFFAOYSA-N	524.901	3.567	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	408631001	YYFJSRKWUHOXMH-UHFFFAOYSA-N	608.410	3.698	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(C/C=C/c4ccccc4)CC3)C2)cc1Cl	408635833	HJGRTMOYUPBSOG-PQCQUMGKSA-N	532.106	3.997	0	40	KHAB	
COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)cc1OC	408636074	KYBLQMMCQXNVKR-UHFFFAOYSA-N	545.057	3.842	0	40	KHAB	
Cc1ccc(C(=O)[C@H](C)OC(=O)[C@@H](CC(N)=O)N2C(=O)[C@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1	408651553	GVNGRKDHOVRPFE-UHNFMDAMSA-N	605.474	3.947	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3O)c(=O)n2[C@H]1c1ccc(OCC)cc1	408822437	BTJPUUBQKPHROQ-AFHVAHMMSA-N	620.465	3.516	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408837398	DSRUWZSVUQTYCW-QMJOVRGKSA-N	508.905	3.700	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n32)c1	408846158	XRBGPNGOFWLJPN-LWUPDDLQSA-N	525.586	3.581	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1cc(Br)ccc1OC	409017786	HNKYVGFTDCKVLU-DGGPYNQQSA-N	666.344	3.795	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC)c(Br)c1)C(C(=O)OCC)=C(C)N=2	409087356	CGOKXXSDCCVAAM-BLJGQIRFSA-N	615.502	3.511	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409095454	HXURSUPKHNJJSY-MGSPXPDISA-N	570.509	3.883	0	40	KHAB	
COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2NC(=O)c2cccc(F)c2)cc1	720156	IBRQSQHZMJYWDR-QFIPXVFZSA-N	506.559	3.506	0	40	KHAB	
CC(C)OC(=O)CN1C(=O)[C@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21	2068192	LTKWLLUZCITULY-WSUXWNOTSA-N	533.216	3.843	0	40	KHAB	
COc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2ccc(C)cc2)cc1	2448874	DFNZHSPOJWDFFO-UHFFFAOYSA-N	509.613	3.630	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccc3c(=O)n(Cc4ccc5c(c4)OCO5)c(=S)[nH]c3c2)cc1OC	3052052	YVIOVTOXOQRZRB-UHFFFAOYSA-N	519.579	3.826	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)c1	3322315	WEJGKBFURDXUPV-GOSISDBHSA-N	570.697	3.684	0	40	KHAB	
Cc1ccc(C(=O)OC[C@@H]2O[C@@H](n3cc(C(F)(F)F)c(=O)[nH]c3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1	4921527	QFTZSUBIJAWRPF-PCCBWWKXSA-N	532.471	3.542	0	40	KHAB	
CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n32)cc1	9144539	FUAXUTONTYSFHP-VLOXRPPESA-N	508.621	3.607	0	40	KHAB	
CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(OC)cc3OC)o2)cc1	9412839	PEVAHQSJIOYDFV-KRWDZBQOSA-N	500.577	3.959	0	40	KHAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1cccs1	12482913	JDFLANJJPQUYGF-AJTFRIOCSA-N	517.655	3.909	0	40	KHAB	
O=S(=O)(c1ccccc1)N1CCC(c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)CC1	13083200	NYZRKKOHACXEEX-UHFFFAOYSA-N	519.414	3.850	0	40	KHAB	
O=C(Nc1ccc(NC(=O)N2CCN(c3ccccc3O)CC2)cc1)N1CCN(c2ccccc2O)CC1	13100573	MRHOWJOIEJVJNK-UHFFFAOYSA-N	516.602	3.806	0	40	KHAB	
O=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1ccccc1Br	16449302	BUOMXULTWXFUAN-UHFFFAOYSA-N	505.131	3.879	0	40	KHAB	
Brc1ccc2c(c1)O[C@@H](CN1CCN(C[C@@H]3COc4ccc(Br)cc4O3)CC1)CO2	19365909	WKUUDNONHURCJX-HDICACEKSA-N	540.252	3.809	0	40	KHAB	
COc1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3C)C(=S)N2NC(=O)c2ccccc2)c1	22825791	DCAVSMGNQZOMLY-QHCPKHFHSA-N	502.596	3.988	0	40	KHAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2cccc(OC)c2OC)CC1	38139575	JELDRQBZKBQNBR-SDNWHVSQSA-N	542.702	3.672	0	40	KHAB	
COc1ccc(Br)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccccc1	59652589	JRDSADDIXZWQPX-UHFFFAOYSA-N	588.480	3.764	0	40	KHAB	
COC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC(C)(C)C)c2ccc(OC)c(OC)c2)cc1	100414513	FIHGTJOBXBYNPX-RUZDIDTESA-N	567.664	3.971	0	40	KHAB	
CCc1ccc(N2C(=O)NC(=O)[C@](Cc3ccc(Cl)cc3)(CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1	100745642	WKUKGVKEJAITGE-BVXAZASISA-N	559.066	3.995	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1ccc(-c2ccccc2)cc1	101113013	AENRQRIYZAWLBK-ZNYUTQCVSA-N	518.616	3.661	0	40	KHAB	
Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Cl	102253920	BWMYIDHEVZYCHV-MUUNZHRXSA-N	574.125	3.711	0	40	KHAB	
Cc1c(NC(=O)[C@@H](C)OC(=O)C[C@@H]2c3ccccc3CCN2S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	103098417	SGMPTWZLLVJLHO-AJTFRIOCSA-N	588.686	3.733	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1	103135779	KWVFAKGDKJZFAC-XMMPIXPASA-N	558.056	3.942	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NC(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	108451295	FMUJDQBVAXXOSZ-GMAHTHKFSA-N	557.713	3.921	0	40	KHAB	biogenic
COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	111468235	RYRZTQFWSPKSTH-SJJVXOANSA-N	511.603	3.891	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	208366672	XVUUHOPLVCYGKG-QPJBPQEWSA-N	588.638	3.862	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O	222519408	DVDUZJHPGKEREL-KRWDZBQOSA-N	500.020	3.945	0	40	KHAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc(OC)c1OC	222682704	OGKYENNWMWFDDR-UHFFFAOYSA-N	514.600	3.859	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222735420	DQYQYDKEWGPRLB-NDEPHWFRSA-N	568.715	3.851	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCCCNc1ccnc2cc(Cl)ccc12	222833629	KWHDOIACFDOIQP-UHFFFAOYSA-N	553.468	3.560	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	222940537	MXYVXVNABQVQSU-OAQYLSRUSA-N	511.619	3.883	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)c1	222976546	VWNHDUVGEMZKGG-UHFFFAOYSA-N	509.005	3.909	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223556568	RUMFUPSNKKZRRQ-NRFANRHFSA-N	505.656	3.748	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223672284	DXHVYGYXLLXXPU-QHCPKHFHSA-N	517.692	3.883	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224116592	SVEMLEWWIXPDLV-RUZDIDTESA-N	613.733	3.860	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(Cc2ccccc2Cl)CC1	224326150	YFRZDNWSLLTKBM-UHFFFAOYSA-N	506.068	3.532	0	40	KHAB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224410435	BEXFCSPZILWHIB-QFIPXVFZSA-N	592.567	3.908	0	40	KHAB	
Cc1cccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1	224556756	INAJBIVXRBGXHI-UHFFFAOYSA-N	528.074	3.992	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224682422	DPZVYQBZINUWSU-KRWDZBQOSA-N	554.482	3.830	0	40	KHAB	
CC[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224747232	ODSKVGJZEDMLSA-QFIPXVFZSA-N	514.475	3.687	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224924202	NJZRZEQADSLSDF-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225264721	HXYJQRKFIUDAHP-OAQYLSRUSA-N	512.047	3.887	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225593837	YOIWAXUOPYBGSQ-MHZLTWQESA-N	579.719	3.699	0	40	KHAB	
Cc1cccc(C)c1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225664886	BJUMWSUEHKTBIU-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
CC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc(S(C)(=O)=O)cc1	225751294	WLYPZEBXLQVOCB-NRFANRHFSA-N	516.666	3.944	0	40	KHAB	
CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)CC1	257217167	CXUSBWZWPQSXFQ-VWLOTQADSA-N	542.048	3.632	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260866432	JFONVUZZFDBFEW-LJQANCHMSA-N	568.534	3.946	0	40	KHAB	
Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCc1ccccc1CN1CCCC1)O2	260895142	IQJYBNNPFBCEOB-HHHXNRCGSA-N	505.640	3.864	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccccc2Cl)C1	408669708	RUSRJQZPNPAHMQ-VQAVTGHESA-N	502.954	3.856	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1C(=O)N1CCOCC1	408693489	XFFLRRXSCUADIH-UHFFFAOYSA-N	580.084	3.731	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408752995	NBNSDDIHESAYLK-VUZIPCMWSA-N	692.700	3.976	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3OC)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409087100	GGUHOZUFJHLWKJ-VFAWPYSXSA-N	647.544	3.994	0	40	KHAB	
C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2cc(Br)ccc21	409126467	OHRNZQPSXNVGSW-SLCIXIPPSA-N	589.512	3.700	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(F)F)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409168549	MKJBYBBYDYKLOS-YMSBRDKKSA-N	557.619	3.722	0	40	KHAB	
Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2C)c1	409353851	STPFNHQIDBGZCY-UHFFFAOYSA-N	510.364	3.825	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1OCC(=O)OC(C)C	409400085	OQPVSIKTBUHDJE-MFOYZWKCSA-N	520.922	3.542	0	40	KHAB	
Cc1cccc2c1N(C(=O)COc1ccccc1)CCCN(C(C)C)CCN(C(=O)c1cnc(N3CCOCC3)nc1)C2	643566355	CPYSCMSRDVGAEH-UHFFFAOYSA-N	586.737	3.790	0	40	KHAB	
C[C@@H](C(=O)NCc1cn(C[C@H]2CC(=O)N(Cc3ccccc3)C2)nn1)c1cccc(C(=O)c2ccccc2)c1	1889303165	ZUIPZWYWVHUYTQ-VWNXMTODSA-N	521.621	3.978	0	40	KHAB	
COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N23)c1	2148859	XDQUSFYHTMYCCS-SATIQFTFSA-N	553.571	3.658	0	40	KHAB	biogenic
Cc1ccc(S(=O)(=O)NCC(=O)OCc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)cc1	2618927	DQRVQKVPYWUKDX-UHFFFAOYSA-N	503.989	3.635	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)S(=O)(=O)c2ccc(OC)cc2)cc1	6239741	HRXWAIOSDFXOJU-UHFFFAOYSA-N	524.595	3.954	0	40	KHAB	
CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21	8756882	XKOIXBPJRLPAOF-UHFFFAOYSA-N	513.506	3.724	0	40	KHAB	
COc1cccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)c1	10299941	BALBRJOGKGUVOZ-UHFFFAOYSA-N	528.627	3.584	0	40	KHAB	
CC[C@H](C)[C@@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(-c4ccc(F)cc4)coc3cc2oc1=O)C(=O)O	11865577	JAYUEQUNGMBZFK-RMKBEBRYSA-N	522.529	3.928	0	40	KHAB	biogenic
CCc1ccc(NC(=O)[C@H](NC(=O)C2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)C(C)C)cc1	12880150	QOUDWAHLJJVNEE-BJKOFHAPSA-N	528.694	3.966	0	40	KHAB	biogenic
CS(=O)(=O)N1C[C@@H](C(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)Oc2ccc(Cl)cc21	22524741	CPNNLJFURGOCQO-QHCPKHFHSA-N	504.967	3.902	0	40	KHAB	
COc1ccc([C@H](CC(=O)NCCN2CCOCC2)Sc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1	22608766	XSIFTPNPOCKPOT-NRFANRHFSA-N	502.040	3.806	0	40	KHAB	
COCCNC(=O)c1ccc(Cn2c(SCc3cc(=O)n4ccccc4n3)nc3ccc(Br)cc3c2=O)cc1	33357834	XONMHXFRTSKKMY-UHFFFAOYSA-N	606.502	3.884	0	40	KHAB	
COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)cc1	97980067	QETXGEQWMJEUGO-ZMNABIIRSA-N	533.606	3.506	0	40	KHAB	
COCc1cccc(N2C(=O)C[C@@H]([C@H]3C=C(C)[C@H]4C(=O)N(c5cccc(COC)c5)C(=O)[C@@H]4C3)C2=O)c1	100283512	ZBWYVZCZEVKCGU-ZUDIISFQSA-N	502.567	3.631	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1	100335450	FJHBXEYTNPXPPV-BTYSJIOQSA-N	557.607	3.628	0	40	KHAB	
COCCNC(=O)c1ccc(Cn2c(SCC(=O)Nc3ccc(OC)cc3)nc3ccccc3c2=O)cc1	102611315	ORPHOSIJGXRGAY-UHFFFAOYSA-N	532.622	3.560	0	40	KHAB	
CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(OCC(N)=O)cc2)C1=O	103130340	IBUDNANDSLSGKM-MHZLTWQESA-N	585.038	3.515	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	107702215	UHNAQZIAIJWNMD-QARYAGPDSA-N	552.649	3.698	0	40	KHAB	
Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)S(C)(=O)=O)c1	140373104	IVHVUSIBSMIWAW-UHFFFAOYSA-N	545.687	3.696	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	222564323	JCYFZEQWHFFNEE-SFHVURJKSA-N	518.010	3.838	0	40	KHAB	
C[C@H](C(=O)NCCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222778798	CKDMBVCYQSNTKQ-HSZRJFAPSA-N	600.137	3.516	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(OC)cc2)C(=O)Cc2ccc(OC)c(OC)c2)cc1	222960055	DBTHRGCAJFHNKA-FQEVSTJZSA-N	506.599	3.997	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222976854	GWVDJVVGWQSOHR-QHCPKHFHSA-N	565.692	3.987	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222989317	ZLNLSIOJBLUIBL-OAQYLSRUSA-N	503.665	3.575	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223279371	NGFWAGCQEOYDLG-OAQYLSRUSA-N	572.511	3.864	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223376805	NLRBFNFNYATVAG-OAQYLSRUSA-N	512.047	3.967	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223806719	KUBYGHFWYLWEPH-QHCPKHFHSA-N	566.120	3.991	0	40	KHAB	
O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224303248	NOKYJPLRAGIUTF-UHFFFAOYSA-N	596.102	3.654	0	40	KHAB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224410481	BEXFCSPZILWHIB-JOCHJYFZSA-N	592.567	3.908	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224650862	MQXXDPHIBVADOT-QFIPXVFZSA-N	553.681	3.843	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2	224749206	SEKPNEVBPVVYAC-NRFANRHFSA-N	543.686	3.746	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224798011	PIANCAIUEFIOMC-LJQANCHMSA-N	506.068	3.972	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225194353	RWLRBMQZNMEQFP-ZWKOTPCHSA-N	538.066	3.557	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	225371768	DFRPAZSSNXSHPA-VWLOTQADSA-N	517.692	3.918	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225435064	ILTKAKFRXFUQNM-WOJBJXKFSA-N	508.084	3.789	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225519020	LGMLNWFUFRAKSO-HHHXNRCGSA-N	521.683	3.927	0	40	KHAB	
COc1ccc([C@@H](CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)NS(C)(=O)=O)cc1	225956968	VLVPRYXFYZKWGY-AREMUKBSSA-N	507.656	3.609	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)Cc1ccccc1	260717153	IMGRTHRROBSYBL-XRKRLSELSA-N	567.683	3.653	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260820233	WFXUPPZQRSKHPJ-OAQYLSRUSA-N	515.676	3.636	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260889472	QTZDJYNVXIPBTF-GOSISDBHSA-N	554.507	3.556	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	260932054	XGHVNHAXZQAONE-PKTZIBPZSA-N	565.692	3.985	0	40	KHAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NCCCn3ccnc3)CC2=O)cc1)Nc1ccc(Cl)c(Cl)c1	408578079	KGFZWBPDULYRTH-KRWDZBQOSA-N	530.412	3.767	0	40	KHAB	
Cc1c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc(Br)c1Cl	408677698	DYMVPBPIIWKUQV-BFLHVINJSA-N	523.811	3.724	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)c(OCC)c(OC)c4)c(=O)n32)cc1OCC	408932749	DVGMBQCFQSOBQV-NXAROGRYSA-N	664.518	3.827	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(-c5ccc(C(=O)O)cc5)o4)c(=O)n32)cc1OCC	408943121	YAVFAIFULKMRKJ-MJRUJHQZSA-N	574.611	3.774	0	40	KHAB	
COc1ccc(OC)c(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c1	408958320	VRZPXZCXZKTXFS-IZBTWGKQSA-N	587.492	3.975	0	40	KHAB	
COc1ccccc1N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1ccccc1	409139804	CBSYKHNUOMYGLZ-UHFFFAOYSA-N	500.020	3.893	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)NCc2ccccc2)NC(=O)c2ccccc2OCCCCCCN(C)C1=O	1615153001	APSHSZPRFLRXNT-SVBPBHIXSA-N	564.727	3.824	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(-c4ccccc4)c3Cl)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2124665	BEZNYCOOIVTKGY-LWUPDDLQSA-N	579.078	3.963	0	40	KHAB	
CC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4990492	SDKBHKMVFPXAOA-ILNWVHSXSA-N	589.641	3.651	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2)cc1	6601657	GIJSPEAIWSGCTA-HSZRJFAPSA-N	539.658	3.782	0	40	KHAB	
Cn1c(=O)c2c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc(-c3ccco3)nc2n(C)c1=O	11758274	PFRJJYXERIOESB-UHFFFAOYSA-N	525.896	3.690	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@H](C(=O)NCCC(C)C)c3ccco3)n2)cc1	12479957	DJUDGZPINFYNRD-VWLOTQADSA-N	502.575	3.884	0	40	KHAB	
Cc1cccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)c1C	19941222	KCUOAKFXYWRGSY-CFVYTDDHSA-N	501.624	3.610	0	40	KHAB	
O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)NC(c1ccccc1)c1ccccc1	22250400	MHIDDPFYLZOZRS-UHFFFAOYSA-N	501.004	3.646	0	40	KHAB	
COc1ccc(OC)c(NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2)S(C)(=O)=O)c1	22253523	AJTPUUFPFDITBZ-UHFFFAOYSA-N	500.573	3.940	0	40	KHAB	
COc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335143	JCCWRXIAORYPIR-AYWVHJORSA-N	587.677	3.565	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(OC)c(OC)c1	100335829	VVXAHJSNMOYJBA-WVXBCFDCSA-N	573.650	3.522	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(F)cc2)cc1OC	100414175	WIXUIIAETBLLRV-QFQXNSOFSA-N	555.628	3.704	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1	222833386	QFTRHINXTLKHOE-IBGZPJMESA-N	560.072	3.716	0	40	KHAB	
CCSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)s1	222895570	IAUYDGFWNVIUTJ-UHFFFAOYSA-N	512.610	3.640	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222966779	JYHRKRNJOKWUPP-OAHLLOKOSA-N	558.484	3.820	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	223384629	QSLKLDVZNIDWJD-SANMLTNESA-N	583.707	3.770	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223424166	YBNFKIDIGWUDIZ-AREMUKBSSA-N	555.672	3.767	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	223880982	JPKSVWQJCZQDMT-GOSISDBHSA-N	512.047	3.969	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223937272	WNTYUYPMLYLFHB-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223960366	ABGWSLDMSSMRFP-QHCPKHFHSA-N	568.534	3.947	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224007476	ALQKAYRXUFVDAX-XMMPIXPASA-N	517.692	3.802	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224024076	IDZFOBOPHZJFFU-NRFANRHFSA-N	515.676	3.554	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224055560	QUZCQGZRMVIRCY-NRFANRHFSA-N	515.676	3.554	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224407917	MOMLPDHHTRUTFI-DEOSSOPVSA-N	551.640	3.525	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	225221491	BOMWRIBHUVAYDZ-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)C2CCCCC2)cc1	226064283	UZTCUIGEOFUKEV-UHFFFAOYSA-N	537.704	3.606	0	40	KHAB	
COC[C@@H]1O[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)C=C([C@@H]4CC[C@H]5[C@]6(C)CC[C@@H](C(C)(C)O)O[C@H]6[C@@H](O)C[C@]45C)CC[C@@H]3O2)[C@H](NC(C)=O)[C@H](O)[C@H]1O	247971590	YRWXPMXSOIZLLX-LBJXKYHNSA-N	707.946	3.775	0	40	KHAB	biogenic,in-vitro
CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(CC4CCCCC4)C[C@H]3C(=O)NC[C@H]1O2	253396407	DRZYUMMBVQJKIB-DXLYGPJMSA-N	582.786	3.761	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260749062	CMEZHKOZSDYAAU-MRXNPFEDSA-N	528.046	3.586	0	40	KHAB	
COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)cc1OC	408535201	VFAVFFSWTIFOOR-UHFFFAOYSA-N	531.030	3.846	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(I)cc2)cc1Cl	408587309	BKMYMSLGSBYBQS-NSHDSACASA-N	508.765	3.649	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1	408643246	QUFZDOCTOWDYOL-CVURWPNZSA-N	523.383	3.943	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1ccc(Cl)c(Cl)c1	408652668	GNFFABLSORJSNM-SNVBAGLBSA-N	519.168	3.975	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC)cc3Br)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408726512	ODBYUVPNKRMKNV-YXDQGSNCSA-N	617.518	3.985	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cccc(OC(C)C)c4)c(=O)n32)cc1OCC	408941155	JXWACKWCCJCZEY-BZNKKWMXSA-N	522.623	3.603	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408991134	ZFBDIBDZINSLPJ-PLQXQRLBSA-N	645.528	3.902	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2cccc(C)c2)[C@H](OC(=O)c2cccc(C)c2)C(=O)O)c1	409388681	VMRLWNJHHKSXEA-ZEQRLZLVSA-N	533.533	3.954	0	40	KHAB	
CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)N(C)CCOc2ccccc2F)NC(=O)c2ccccc2OC[C@@H](CC(C)C)N(C)C1=O	643578847	JKVKQBCXWHFBAG-MVNQZMKCSA-N	612.743	3.648	0	40	KHAB	
Cn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1	922325	JPUISPWKYZYVDS-UHFFFAOYSA-N	549.678	3.901	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	2049490	MMDPCPJPTJRWJM-RJQPNXBESA-N	584.650	3.798	0	40	KHAB	
Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H](C)C(=O)N[C@H](Cc4ccc(Cl)cc4)C(=O)O)c(C)c3cc2c1C	2161333	QGJYMDGLIUFPFT-OYHNWAKOSA-N	538.984	3.977	0	40	KHAB	biogenic
COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc4c(cc32)OCCO4)cc1OC	2699079	ZONHRMDVWFBXGC-UHFFFAOYSA-N	518.497	3.799	0	40	KHAB	
O=C(NC(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)(C(F)(F)F)C(F)(F)F)c1ccccc1	3103228	OYZUPRNQPGLCSK-UHFFFAOYSA-N	519.427	3.940	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1c[nH]c2ccccc12)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N	6074771	XZPWKBSOOIQFJZ-QFIPXVFZSA-N	518.643	3.646	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1	6600987	OIUJZIUQEVZSDP-QFIPXVFZSA-N	525.631	3.961	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)o1	12702995	XPYGBONELZPYEK-RUZDIDTESA-N	518.549	3.920	0	40	KHAB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)cc2)C1	14360843	XEOFMCUVAVIYNQ-ZIAGYGMSSA-N	500.404	3.851	0	40	KHAB	
C[C@@H](c1nnc(SCC(=O)Nc2ccc(Br)cc2)n1C)N1C(=O)COc2ccccc21	15019035	PFAQKMVSKXNAEQ-ZDUSSCGKSA-N	502.394	3.795	0	40	KHAB	
CCOc1ccc(NC(=O)[C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C(C)C)cc1	15987125	AMQAAAWKNXTYMV-XMMPIXPASA-N	501.649	3.574	0	40	KHAB	
COc1ccc(N([C@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)S(C)(=O)=O)cc1	20028457	YLGXJUMJKCBCJV-JOCHJYFZSA-N	507.656	3.784	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	28209588	AFBIUOARVBEKOJ-SANMLTNESA-N	517.651	3.609	0	40	KHAB	
O=C(c1cc(-c2ccc(F)c(F)c2)on1)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1	40987422	NMOCRXPCOOMXIV-GFCCVEGCSA-N	501.305	3.805	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59851861	MOSSVENLWUXPJD-UHFFFAOYSA-N	564.085	3.621	0	40	KHAB	
C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCN(S(=O)(=O)/C=C/c5ccccc5)CC4)c23)C1	97980444	MLMCSAJYGVJOPO-MZPCATCRSA-N	553.754	3.771	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4OC)cc3)C2)cc1	100094502	JIIQHRWYXGTODR-LJQANCHMSA-N	589.692	3.553	0	40	KHAB	
CCOC(=O)CN1C(=O)[C@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]32)c2ccccc21	100158885	FDHNRASITDMHQQ-KJDXMVLPSA-N	559.622	3.965	0	40	KHAB	
CCOc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)ccc1O	100336244	BXXCXHMMLFFQCU-FKAPRUDGSA-N	571.678	3.952	0	40	KHAB	
COc1ccc2cc([C@@H](c3nnnn3CCc3ccccc3)N3CCN(c4ccccc4OC)CC3)c(=O)[nH]c2c1	100342361	HUAQRGHXJMAKEA-LJAQVGFWSA-N	551.651	3.686	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCCc3ccccc3)n2[C@H](C)COC)c1	103141205	BGGUNVCGVWGSBE-HXUWFJFHSA-N	545.731	3.634	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)cc2)n1	215949666	MXPNOBWSAGGFIM-UHFFFAOYSA-N	523.596	3.639	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222464437	LOWIEIDEIRNVMT-WZONZLPQSA-N	615.534	3.788	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	222597426	NBDVUDCXLINKQA-FQEVSTJZSA-N	527.618	3.501	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2O1	222887382	DIMNSGYOVIIKQT-MHZLTWQESA-N	533.650	3.514	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	222933920	RKDRGCOQOMKIKO-ZYSHUDEJSA-N	508.446	3.967	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223099409	XMRLQSAJPUDDFB-MHZLTWQESA-N	521.683	3.791	0	40	KHAB	
CC(C)c1ccccc1OCCNC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223769194	KNHSZHPVURNJFP-UHFFFAOYSA-N	510.612	3.972	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224219709	PLXZVJCXADELKQ-IBGZPJMESA-N	524.083	3.694	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224273124	YBKBZLJKSZYRBI-KRWDZBQOSA-N	514.475	3.803	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224291882	YKZNDVCZBBNAMN-KRWDZBQOSA-N	531.572	3.800	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224467846	KUKZFHSUNCRJRI-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224508360	XYQRJWDFXQNOLM-HXUWFJFHSA-N	547.480	3.689	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2cc(C)cc(C)c2)cc1OC	224716788	QMYOWSAYRGKZKP-UHFFFAOYSA-N	567.708	3.665	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225099745	XDVDQBGPLSLBFU-HSZRJFAPSA-N	509.619	3.845	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260745419	BVVRBTUULVXVMB-HSZRJFAPSA-N	505.656	3.876	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1	408591752	JIUJCJXFJRRSQK-UHFFFAOYSA-N	526.611	3.583	0	40	KHAB	
COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)c1	408604216	LKPVNMFGDBEQPY-RMKNXTFCSA-N	521.639	3.732	0	40	KHAB	
CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)cc1	408638890	UTHZCPQDJBGFCU-JOCHJYFZSA-N	515.518	3.862	0	40	KHAB	
CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)cc1	408650873	CFPQZKYHJZIQEJ-KRWDZBQOSA-N	517.376	3.777	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC	408830605	YSRMWRRHGUUNKS-QDNAUZDWSA-N	676.529	3.662	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(I)c3)c(=O)n2[C@@H]1c1ccccc1OC	409106685	SLPZGIMECDMYPY-WLGHQHAYSA-N	617.509	3.725	0	40	KHAB	
C[C@@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)c1ccccc1	409123379	GAADNYJKYYNASP-HLADLETHSA-N	632.764	3.880	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc(I)c1OCC(=O)OC	409206903	RBFQGMRBLWNXJC-HYARGMPZSA-N	681.505	3.753	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(Br)cc1OCC(=O)O	409380112	IEZJJMCYFQZCNC-UKWGHVSLSA-N	561.410	3.542	0	40	KHAB	
COc1ccc([C@H](CNC(=O)C[C@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)N2CCCC2)cc1	604404206	LFRZNCFSHYJTOT-PKTZIBPZSA-N	522.598	3.852	0	40	KHAB	biogenic
Cc1nnc(NC(=O)CCC(=O)N2CCC3(CCCCc4ccccc4OC[C@@H]4CCCN4C3=O)CC2)s1	643557752	WCLWKLRSEWALRQ-QFIPXVFZSA-N	539.702	3.970	0	40	KHAB	
C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)CCN3CCN(c4ccccn4)CC3)CC2)C(=O)N1	643561899	CDXRSNVLNIKCQL-VWLOTQADSA-N	533.717	3.513	0	40	KHAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2Cl)CC(=O)N[C@H](CC(C)C)C(=O)N1C	643584787	SPEGJQJAJALYRI-MSLLRLGPSA-N	599.172	3.984	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)Cc1nnnn1CCc1ccccc1)OCCO3	1373980	IOMHDRYVXSBZQO-UHFFFAOYSA-N	508.582	3.731	0	40	KHAB	
O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1)NC[C@@H]1CCCO1	2721871	YDSVFUWUMVAABG-AWEZNQCLSA-N	527.418	3.917	0	40	KHAB	
O=C(COC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F)Nc1ccc(I)cc1	3314617	FKJRXOGEZKCWIJ-NRFANRHFSA-N	594.402	3.728	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)c(C(=O)OCC)c1C	6162670	CAXPAWQANSWMSV-GFCCVEGCSA-N	517.629	3.945	0	40	KHAB	
COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C=O)CC2)c1	9225234	CXSYBXDDFZSUTE-GDLZYMKVSA-N	508.578	3.689	0	40	KHAB	
Cn1c(=O)c2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc(-c3cccs3)nc2n(C)c1=O	9411543	OYUJZCMGDZSKQN-UHFFFAOYSA-N	507.519	3.505	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O	13495885	RFDVXGPACZQPGR-DEOSSOPVSA-N	502.619	3.891	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2)cc1OC	17376696	XPXVUFTVLLXKDY-LVXARBLLSA-N	537.638	3.565	0	40	KHAB	
COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)c(OC)c1	20009751	QGIJSMUNQDZHJX-HXUWFJFHSA-N	504.992	3.894	0	40	KHAB	
COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1C	20036552	NPTUDQLBAGTSOM-UHFFFAOYSA-N	509.422	3.725	0	40	KHAB	
COc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4cc(C)ccc4C)CC3)c(=O)[nH]c2cc1OC	20084117	DPBXBTHYXGYKIS-SANMLTNESA-N	531.661	3.815	0	40	KHAB	
CC[C@H](SC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccco3)C(=O)N12)C(=O)NC1CCCCC1	20643042	RHNGFCSQZHVIPM-YADHBBJMSA-N	521.643	3.905	0	40	KHAB	
O[C@H](COc1ccc(OC[C@@H](O)CN2CCN(C/C=C/c3ccccc3)CC2)cc1)CN1CCN(C/C=C/c2ccccc2)CC1	33354828	SEGWBOXPYGSJHJ-LICHRMTOSA-N	626.842	3.828	0	40	KHAB	
CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2)CC1	59331810	PLZAPKRHTZGLHV-UHFFFAOYSA-N	519.048	3.808	0	40	KHAB	
COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)cc1	97963143	QTTPNFRQBRNYBP-LJQANCHMSA-N	536.639	3.878	0	40	KHAB	
CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1	97980062	UYYOZMHEURQGTG-ZRDIBKRKSA-N	534.637	3.725	0	40	KHAB	
O=C(Cn1c(=O)c2sccc2n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O)NCc1ccccc1Cl	101319476	RMIZMGWJQBKVIK-UHFFFAOYSA-N	550.946	3.852	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(Cl)cc5)sc4n3)CC2)cc1C	102350104	QQXRKZRQMQUORX-UHFFFAOYSA-N	544.102	3.903	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cccc(N2C(=O)/C(=C\Nc3cccc(=O)[nH]3)c3ccccc3C2=O)c1	102931035	OZZIMGCYBBNIQX-XLNRJJMWSA-N	542.573	3.824	0	40	KHAB	
O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	105515196	RVQFPPVOXTWQJI-UHFFFAOYSA-N	547.662	3.957	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	109449325	LSWKXZHALZEEBE-JAYSWQADSA-N	536.650	3.911	0	40	KHAB	
CCOc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(=O)(=O)c2ccc(SC)cc2)cc1	113634776	KBACCDWVDNSJEH-UHFFFAOYSA-N	603.788	3.844	0	40	KHAB	
C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1	221258890	RGZXAQQHXALOBL-UHFFFAOYSA-N	514.586	3.906	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222376941	RVOVJPMYJOQVPV-FQEVSTJZSA-N	557.644	3.510	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222582455	WEUZJBCNYXUIHM-AUSIDOKSSA-N	552.535	3.980	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1	222590034	WGFNACAOZANEBN-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222963768	WSFPRXDROHNLQU-GOSISDBHSA-N	524.481	3.549	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223648085	RSHMOCFKHVIDIP-OAQYLSRUSA-N	568.534	3.946	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223948635	NUXCWAVXFSKNAA-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
COc1ccccc1OCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(Cl)ccc2O1	224512336	ICVWHDJUFMSZJN-DEOSSOPVSA-N	517.003	3.809	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	224722993	SLQPZRYTOMUSFM-SFHVURJKSA-N	594.528	3.810	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	224869664	IYKXKNQAZQPDKL-NRFANRHFSA-N	505.656	3.932	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224962518	NKLUCPMFSANTJX-QFIPXVFZSA-N	529.703	3.944	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225333159	JOXJRDSFMSRNLV-RUZDIDTESA-N	515.676	3.718	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)Cc2ccccc2)cc1	226064372	NDIWGCHYFUBPQZ-UHFFFAOYSA-N	542.654	3.961	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1Cc1ccc2c(c1)OCO2	229963711	IWQPULVMROQYLD-HVSOMOSWSA-N	554.990	3.713	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3cccc(CN4CCCCC4)c3)Oc3ccccc32)cc1	260897666	OENODSFHBUOEIO-MUUNZHRXSA-N	535.666	3.954	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1	408543778	QEKQRZJAYCFIAV-UHFFFAOYSA-N	562.437	3.518	0	40	KHAB	
Cc1cccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1	408581397	SVOVDZYVHHRVPA-UHFFFAOYSA-N	504.930	3.971	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)cc1OC	408622703	QPNYWFJJJDAROA-UHFFFAOYSA-N	539.654	3.698	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4F)CC3)cc2)c1	408680906	STSLNWFFYCFLDT-UHFFFAOYSA-N	591.683	3.824	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	408714741	MSYBAJVEBVNBJX-DEOSSOPVSA-N	562.069	3.720	0	40	KHAB	
CCOC(=O)C(Sc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCOCC3)cc2s1)C(=O)OCC	408748515	DIVSDZNXVBPPBV-UHFFFAOYSA-N	557.650	3.608	0	40	KHAB	
CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1	408980234	FEMJYMKMFWWSGP-BMZLMQSUSA-N	628.703	3.895	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408980324	QNYPQMBRJBXOCZ-UHFFFAOYSA-N	528.583	3.723	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1	408989264	TUKDZLUWYIPNPE-UXAZKMGBSA-N	556.640	3.961	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409095729	INOHAPBWNARATI-DBLMTGOPSA-N	587.698	3.988	0	40	KHAB	
COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cccc(C)c4C)cc3)C2)cc1	409166727	FSHBILPOTMDNNE-QFIPXVFZSA-N	501.583	3.999	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(I)c1OCC(=O)OC	409230505	DYQYEDGZEFJMKW-VCHYOVAHSA-N	550.349	3.643	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)Nc4ccccc4)cc3Br)C2=O)o1	409399846	NRJNNZIHHYRRQW-GRSHGNNSSA-N	584.379	3.948	0	40	KHAB	
COc1ccccc1C(=O)N1CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(C)=O)C[C@H](C(C)C)[C@H]1c1cccc(F)c1	643586877	HKIUSAVJTOSNDF-JIFLTSPRSA-N	588.717	3.686	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)o1	903799	LCWMZVCLRUFNTE-YWEHKCAJSA-N	569.597	3.999	0	40	KHAB	
CCOC(=O)[C@@](Nc1sc2c(c1C(=O)OC)CCCC2)(NS(=O)(=O)c1ccccc1)C(F)(F)F	2270387	DMZLZAZETOZIDX-HXUWFJFHSA-N	520.551	3.626	0	40	KHAB	
COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(OC)cc3)c(=O)c3cc(OC)c(OC)cc32)cc1	2690684	DOXREGRXCIXOOK-UHFFFAOYSA-N	502.523	3.906	0	40	KHAB	
Cc1c(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(=O)n(-c2ccccc2)n1C	2726041	UAWKLFMLRXYEDL-UHFFFAOYSA-N	509.916	3.666	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2	6076918	FPGAILVBCNMAQL-XMMPIXPASA-N	560.636	3.652	0	40	KHAB	
O=C(NC1CCCC1)[C@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(F)c1	6444600	NVIJSUCQPGRZQH-VWLOTQADSA-N	517.540	3.847	0	40	KHAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)cc1OC	12488708	NPAUQSDYNZCPDZ-HSZRJFAPSA-N	510.616	3.579	0	40	KHAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	12562165	YLPKYFKQTKUZCE-UHFFFAOYSA-N	533.694	3.574	0	40	KHAB	
Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c(C)n1C[C@@H]1COc2ccccc2O1	12600224	QIBYJYQJMMTSHC-GOSISDBHSA-N	519.522	3.981	0	40	KHAB	
O=C(O)C[C@]12CSc3[nH]c(=O)sc3[C@H]1c1cc(Br)cc(Br)c1OC2=O	13017238	PUUSCKANKZEDLS-PSLIRLAXSA-N	507.181	3.579	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(CCc3ccncc3)C2=S)cc1	15321319	YITHAFKYCAXCDI-HSZRJFAPSA-N	520.586	3.971	0	40	KHAB	
CCCc1nn2c(=O)c(C(c3ccc(Cl)cc3)c3c(O)nc4sc(CCC)nn4c3=O)c(O)nc2s1	33353253	AETCBRWPWNLMBX-UHFFFAOYSA-N	545.046	3.765	0	40	KHAB	
COc1ccccc1Cc1nc(-c2ccccc2)nn([C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c1=S	59364702	FGNLENOTGHPLKF-LOLMJFKOSA-N	639.683	3.530	0	40	KHAB	
CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cc(OC)c(OC)cc21	60264383	IAHORIFYCFEAIL-KZIUFBKBSA-N	533.672	3.669	0	40	KHAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4CC)cc3)c2C(=O)NC)C1	97963860	KTEZMBLSWBUBLY-GOSISDBHSA-N	562.714	3.828	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(Cl)cc2)C(=O)CNC(=O)c2ccco2)cc1OC	100413059	KOPDMUQPXSOUBP-WXVAWEFUSA-N	570.042	3.745	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(CCNC(=O)CCc2nnc3n(CCCOC(C)C)c(=O)c4ccccc4n23)CC1	101533759	SZKUUWKEUHFCKF-UHFFFAOYSA-N	594.160	3.692	0	40	KHAB	
CC[C@H](SC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccc(OC)cc3)C(=O)N12)C(=O)NCc1ccco1	102741048	FCEMGAMSJARACU-RPWUZVMVSA-N	559.648	3.781	0	40	KHAB	
COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1	102994143	XXTZVKJZYVWJKL-UHFFFAOYSA-N	538.047	3.765	0	40	KHAB	
O=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1cccnc1SCC(=O)N1CCC(c2ccccc2)=N1	103074089	KEEIMSRSKUQPEX-UHFFFAOYSA-N	527.606	3.604	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222960815	XVPZCHKSQXALPE-NRFANRHFSA-N	513.582	3.805	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223175576	NKQFZCATFYLZEX-IBGZPJMESA-N	552.093	3.949	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223218500	MEKRWUNJPKJFPA-RBUKOAKNSA-N	538.508	3.856	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223352298	FNPVBQGJZULFPG-DSNGMDLFSA-N	522.045	3.757	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223749528	GXJYHXQYCFRNSM-AREMUKBSSA-N	588.126	3.899	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223776924	HCVSOSHYWXAKGK-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	224577288	VJXJXYFRBPKPED-MUUNZHRXSA-N	567.708	3.984	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2cc(C)ccc2C)cc1	224711286	NCORAUJYQQJAOW-UHFFFAOYSA-N	521.683	3.956	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2ccc(Cl)cc2)cc1OC	224722122	QMLLJZMFXCGGDF-UHFFFAOYSA-N	574.099	3.701	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224801556	BDHKQUPCEJOTBF-FQEVSTJZSA-N	523.099	3.513	0	40	KHAB	
O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224976039	VLONXNFIFQGHKD-SANMLTNESA-N	563.651	3.669	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225156468	XZUYTCWDKRUSIH-QZTJIDSGSA-N	538.066	3.557	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225434213	IQFYLBXRZPSUJN-RTBURBONSA-N	527.609	3.846	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)Cc2ccccc2)cc1	226008938	QMDXFPVMKLHQEH-UHFFFAOYSA-N	528.627	3.571	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1C	226053132	BYJOILCSGIDJDI-UHFFFAOYSA-N	565.721	3.931	0	40	KHAB	
CC(=O)N1CCC(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCCCC3)C2)CC1	257321474	WBVQEMZDDVIPDY-URXFXBBRSA-N	534.495	3.706	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	260890057	CUCSQSHXAZNYPH-GCJKJVERSA-N	524.083	3.837	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	260997867	RBHXRERNJJWYII-YADARESESA-N	521.655	3.713	0	40	KHAB	
CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)CC1=O	408674464	ZOFMTVQTDLFDHF-GRWWPDOJSA-N	512.562	3.601	0	40	KHAB	
C[C@@H](C(=O)NCCSCc1c(Cl)cccc1Cl)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704803	TVRVTPDPCGXQBG-AWEZNQCLSA-N	519.472	3.969	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)cc(OC)c4OC)c(=O)n32)cc1OCC	408941917	KSDHWQHTFXINOR-GSFLASDGSA-N	603.491	3.595	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n2[C@H]1c1ccccc1OC	409102032	ZYLMOSFJEISMGM-RQLGBQGVSA-N	586.508	3.589	0	40	KHAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)cc(I)c2O)C1=O	409233989	VGBLERHPWMEZCB-LZYBPNLTSA-N	525.730	3.744	0	40	KHAB	
COc1cc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCCn1ccnc1	585272452	NHKJRFLPBWPIKK-AREMUKBSSA-N	502.011	3.657	0	40	KHAB	
COCCN1C[C@H](O)C(C)(C)COCCC[C@H]2CN(C(=O)Nc3cccc(Cl)c3)CC[C@H]2CC1=O	1534609693	DXFNEYDQDKVCRE-JTAQYXEDSA-N	510.075	3.873	0	40	KHAB	
CCOc1cc(CN2CCC3(CC2)C[C@H](N(C)C(=O)OC(C)(C)C)[C@@](C)(O)CO3)ccc1OCCN1CCOCC1	2037924055	IZOZYVUMZFVHOR-FIBWVYCGSA-N	577.763	3.538	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)o1	886387	JHNLSQZNJKIOHI-DHLKQENFSA-N	524.597	3.578	0	40	KHAB	
COC(=O)c1ccc(N(C(=O)[C@@H]2COc3ccccc3O2)[C@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1	931392	YBPUCKPVQMLBON-SVBPBHIXSA-N	546.624	3.878	0	40	KHAB	
CC1=C(C(=O)OC(C)C)[C@@]2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OCc2ccccc2)=C(N)O1	989381	NYQRCXNXUHURAC-RUZDIDTESA-N	527.371	3.809	0	40	KHAB	
O=C(CN(Cc1nc(-c2ccccc2)cs1)C(=O)Cn1nnc2ccccc21)Nc1ccc2c(c1)OCO2	1415116	XETPJNNQNKNCLL-UHFFFAOYSA-N	526.578	3.951	0	40	KHAB	
O=C(O)CNC(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2Br)cc1	2268855	MSZWNZUNLYOYRS-STZFKDTASA-N	522.355	3.673	0	40	KHAB	
COc1ccc(Cn2c(SCc3cc(=O)n4ccccc4n3)nc3ccc(N4CCOCC4)cc3c2=O)cc1	2976149	PULQFAOWORIEES-UHFFFAOYSA-N	541.633	3.590	0	40	KHAB	
COC(=O)C1=C(NC(=O)NC(=O)N(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)CCS1	9354667	YONYWBSZSWTSQW-UHFFFAOYSA-N	509.993	3.784	0	40	KHAB	
Cc1cccc(N2CCN([C@H](c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3C3CCCC3)CC2)c1C	20080887	NQJSALHMSGJZHX-HHHXNRCGSA-N	527.629	3.887	0	40	KHAB	
Cc1ccc(CN(CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1	59837879	TWEPCDATXVTSFP-UHFFFAOYSA-N	557.738	3.678	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)cc1Cl	59838823	IGUORAILEYMMHJ-UHFFFAOYSA-N	584.160	3.630	0	40	KHAB	
COc1cc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c2ccc(Cl)cc2)ccc1O	95482149	AKHXOLDEYCNHIE-UHFFFAOYSA-N	500.960	3.822	0	40	KHAB	
C[C@H](NC(=O)[C@@H](C)OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)[C@@H]1C[C@@H]2CC[C@@H]1C2	100889435	XFSINJHEMLPDRL-OPKIRLMFSA-N	528.627	3.745	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C/c3ccc(OC)c(OC)c3OC)c2=O)=N1	103828239	WNSOXGGHYGBSLG-XXMKCSCWSA-N	582.675	3.622	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccc(F)cc1	113515833	PCVBSPOFJXZEBM-UHFFFAOYSA-N	541.026	3.531	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	113938367	BCQMGRGSNOVWHV-UHFFFAOYSA-N	500.573	3.945	0	40	KHAB	
CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC	205804338	GFJKXZWYKIHLGB-LFIBNONCSA-N	530.384	3.747	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	222528333	QZDAAOVWFVYFHV-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	222625848	AKYIZRAQQMEFIF-NRFANRHFSA-N	512.047	3.886	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222685866	AMKKUEZUQADFKZ-QFIPXVFZSA-N	543.517	3.938	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222747851	HDNZIWRTPOOASH-ZDUSSCGKSA-N	551.290	3.685	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	222797560	BFFQQJGWJBBTLE-SFHVURJKSA-N	524.083	3.837	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCCOC)cc1	223091997	DRHXDMIPRTXJKP-NDEPHWFRSA-N	586.154	3.974	0	40	KHAB	
O=C(NCc1ccco1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223151853	FEBSXUGONBARLQ-HKBQPEDESA-N	635.714	3.775	0	40	KHAB	
CC(C)OCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223440330	METDITURVSRFMT-YTTGMZPUSA-N	641.762	3.927	0	40	KHAB	
CCc1ccc(OCCNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1	223584532	YTXBLLXQAXSRIK-UHFFFAOYSA-N	512.628	3.965	0	40	KHAB	
C[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc(S(C)(=O)=O)cc1	223896217	VNNUJXUMIMCIBD-INIZCTEOSA-N	502.639	3.554	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	223983133	QKJZSZZBHCKZKF-OAQYLSRUSA-N	539.654	3.807	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224233898	AXBMDDGVJOWFTP-DEOSSOPVSA-N	525.671	3.786	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	224379704	LVMJNSGRFOAPBM-XMMPIXPASA-N	505.656	3.932	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224751412	QMPBGDREBVKPSW-JOCHJYFZSA-N	556.498	3.934	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225242805	AYSPWFYLGHLUIX-GOSISDBHSA-N	584.533	3.566	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225571568	DJIKSHFZLIFYJR-IBGZPJMESA-N	524.083	3.837	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	225627058	PZQNGJVFVVTVFV-SANMLTNESA-N	558.100	3.891	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225651311	BELNFLZPXGZANE-SIKLNZKXSA-N	521.655	3.631	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260928011	HJIMFUMUJWXEEE-QPPBQGQZSA-N	534.698	3.777	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1Cl	408592686	LICBWIVKHGEZQE-VMPITWQZSA-N	518.079	3.607	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)N1CCN(c2ccccc2)CC1	408636177	WLPKEMNKMSDHNX-UHFFFAOYSA-N	526.058	3.815	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1	408679152	CGKWECPDQRWQOC-DEOSSOPVSA-N	514.534	3.643	0	40	KHAB	
CCOC(=O)Cn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408829899	NIOWDABQZUSRPX-ARLGEPFESA-N	564.063	3.970	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cccc(Br)c4)c(=O)n32)cc1OCC	408936354	PGBCFFPWQGSFQF-ZAAFRKLLSA-N	543.439	3.578	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	409026337	METKIGWJKVIKOM-UHFFFAOYSA-N	542.057	3.993	0	40	KHAB	
CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(I)cc1OC	409038494	PFHBMXMXCVCRST-IMEWXKHHSA-N	604.466	3.810	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(OC)cc3OC)C2=O)ccc1Cl	409153544	IGKAUOBCJSTCRL-UFWORHAWSA-N	520.947	3.827	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(I)c1OC	409160834	ZRFOQIUZABIMBO-REZTVBANSA-N	568.345	3.712	0	40	KHAB	
O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1ccc(Br)cc1F	409206905	NBRVLTVACFTMPI-UHFFFAOYSA-N	506.401	3.732	0	40	KHAB	
COCCNC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1	409367199	KAKZUBRYIPHCPE-UHFFFAOYSA-N	510.237	3.709	0	40	KHAB	
CCOc1cc([C@@H]2CC(=O)N=C3N=CNN32)cc(I)c1OCc1ccc(C)cc1	409379813	ZSZHLXYVZLZBOF-KRWDZBQOSA-N	504.328	3.753	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OCC(=O)Nc4ccc(Cl)cc4)c3)C2=O)o1	409398641	FIMZWSLEHMXUKD-NDENLUEZSA-N	509.902	3.830	0	40	KHAB	
Cc1ccc(C(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)c(O)n1	585287417	WFOUONQOGCAEHF-MUUNZHRXSA-N	507.562	3.574	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc(N4CCCN(C)CC4)cc3)cc2)cc1	1615057082	DQHDLKPQPNJBLL-UHFFFAOYSA-N	535.670	3.518	0	40	KHAB	
O=C(Nc1cccc(OC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1)c1ccc(Br)cc1	862388	FULJBRGMAKALDV-UHFFFAOYSA-N	545.411	3.942	0	40	KHAB	
O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(C[C@@H](O)COc2cccc(Br)c2)CC1	2651170	VFTGYPOQCSSYSZ-MRXNPFEDSA-N	557.816	3.868	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)cc1	3365397	JLPHQIGDVAPYBG-UHFFFAOYSA-N	530.578	3.645	0	40	KHAB	
Cc1cn([C@H]2C[C@@H](OC(=O)c3ccc(Cl)cc3)[C@H](COC(=O)c3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	5767837	ZAKKKLNPSKOUDL-HSALFYBXSA-N	519.337	3.522	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(F)c1	6074764	IQZSGOMKGHFSAQ-HSZRJFAPSA-N	505.529	3.703	0	40	KHAB	
CCOc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)cc1	6089831	FRJFOKVLFBRSGV-DEOSSOPVSA-N	517.590	3.724	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1	6462174	ZJWCGXICDPFJMR-NRFANRHFSA-N	543.621	3.673	0	40	KHAB	
Cn1cnc2c1c(=O)n(CCCOC(=O)c1cc(-c3ccc(Cl)cc3)nc3ccccc13)c(=O)n2C	12546433	NPEIYDWEIYUJOI-UHFFFAOYSA-N	503.946	3.549	0	40	KHAB	
CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COC(=O)c1nn(C)c(=O)c2ccccc12	13130386	RJPTZFAXHJDAHH-UHFFFAOYSA-N	521.551	3.643	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N2c3ccccc3C[C@H]2C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	13632008	VWRLXRHNHRQTJV-GOSISDBHSA-N	526.611	3.894	0	40	KHAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)CCOc1cc(C)ccc1C	23080117	CEUHBVPYSAYTCV-UHFFFAOYSA-N	500.592	3.888	0	40	KHAB	
CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C(N)=O)CC1	214479031	BRBKBCFEIOAUCD-PMACEKPBSA-N	543.583	3.591	0	40	KHAB	
CCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OCC)c(Cl)c3)C2)cc1	222605464	ZDNHUEPRBKYPEN-SFHVURJKSA-N	509.024	3.884	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222677326	IZQNKOCPYGTMEC-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222699647	NVTNOIXPNVDUOE-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
CCOCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222942978	CHUHXLMXVMXSHB-QFIPXVFZSA-N	601.697	3.974	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223087631	QTOXUNGTBUIUIJ-NRFANRHFSA-N	517.692	3.882	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	223515306	NSIWAFAZUDLIBE-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)cc1C(=O)N1CCCCC1	223594246	BCETXRFGKZTRRZ-UHFFFAOYSA-N	504.996	3.845	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223603332	CPIPDDDZMDCXTA-DEOSSOPVSA-N	545.702	3.728	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223796453	AJOSYFCVMMCKFD-NRFANRHFSA-N	541.645	3.724	0	40	KHAB	
Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	224298622	GCDBAUUCYMFOTF-UHFFFAOYSA-N	592.139	3.823	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1	224401189	RGHBSBHNIURWTA-HHHXNRCGSA-N	620.149	3.666	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccccc3)Oc3ccc(Cl)cc32)cc1	224523309	PZXOTPIVHHHLMJ-QHCPKHFHSA-N	502.976	3.500	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	224636457	XVNOIDFHUPEMQJ-JOCHJYFZSA-N	553.681	3.843	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224642695	PYQJTAAMVDACJL-QFIPXVFZSA-N	508.084	3.994	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224861691	KVGNFAXAVSKZQQ-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224951883	HGRRJRMHVMMKTA-VWLOTQADSA-N	501.693	3.692	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	225036182	IXRDIVSKYZXDAQ-JOCHJYFZSA-N	517.692	3.802	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225072422	BFZUMZKHCSVVGT-ZWKOTPCHSA-N	512.047	3.886	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225180725	OHKSEPHJLOWDRS-JOCHJYFZSA-N	512.047	3.887	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225435538	AJEUZHREGQHQKS-RTBURBONSA-N	538.508	3.590	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	225505128	QDSLHYYZWGRNGJ-MHZLTWQESA-N	521.683	3.962	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225604589	ARTJIEPBNXZLSO-VWLOTQADSA-N	574.099	3.509	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NC4CCCCC4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)cc1	231620005	SHQCEMLQVKQECN-KZNSCSPQSA-N	549.712	3.676	0	40	KHAB	
COC[C@@H]1O[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)C=C([C@@H]4CC[C@H]5[C@]6(C)CC[C@@H](C(C)(C)O)O[C@H]6[C@@H](O)C[C@]45C)CC[C@@H]3O2)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O	247971585	YRWXPMXSOIZLLX-ALKCBNRGSA-N	707.946	3.775	0	40	KHAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)Oc3cc(C)ccc32)cc1	260832652	LFYWKYLLPMICQH-NIYFSFCBSA-N	508.596	3.908	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260938629	YZMQSZCNLKELIZ-RUZDIDTESA-N	501.693	3.903	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1	408584502	QOSBNJKZABAFNZ-LJQANCHMSA-N	504.605	3.700	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)cc1	408650122	APTOQKHSUOHFSZ-RUZDIDTESA-N	571.630	3.693	0	40	KHAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408687628	UYOGAKMYYZXDKF-IQUZMVKNSA-N	505.409	3.549	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408825974	KGDMTPDFEHPDSJ-XCNSGZPQSA-N	558.660	3.576	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC(=O)OC)c(Br)c4)c(=O)n32)cc1OCC	408938846	SKAIKGPWPBSMFN-QJWUKVPRSA-N	710.397	3.892	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1cccc(Br)c1	408984992	JZUZCBVGCUHZBJ-AFHVAHMMSA-N	527.440	3.878	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	408998160	IFNPGCFICIBRFC-QEYQTOMISA-N	526.614	3.953	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccc(N4CCOCC4)o3)c2=O)=N1	409039810	WVMFYAMVLGPWFC-UQTDQPHJSA-N	616.534	3.779	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(C)n4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	409161720	PCVSVNWRIXNTSX-BLJGQIRFSA-N	592.699	3.967	0	40	KHAB	
Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](CCS(C)(=O)=O)C(=O)OCC(=O)c2ccc(C)c(C)c2)C3=O)cc1C	409179466	OQOUGLOMKIMGHF-NDEPHWFRSA-N	647.702	3.785	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409190025	UUEZILGODKWMEI-JAYSWQADSA-N	572.595	3.574	0	40	KHAB	
COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(I)cc2)C1=O	409329887	ILNGICHCKJXAPW-GIJQJNRQSA-N	554.362	3.992	0	40	KHAB	
CC(C)(C)OC(=O)N1CCCn2nnc(C(=O)N(Cc3ccccc3)Cc3ccc(C(=O)O)cc3)c2C1	585091775	MKBQKZZIYAANLH-UHFFFAOYSA-N	505.575	3.960	0	40	KHAB	
CCCc1ccc(S(=O)(=O)N2CCCN(C(C)=O)c3ccccc3CN(C3CCN(C)CC3)CC2)cc1	643566448	SFQCCOUBMKMWOY-UHFFFAOYSA-N	526.747	3.983	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)S(=O)(=O)c2cccc(C(C)=O)c2)cc1	919588	ASYLHTQWOWZEJM-UHFFFAOYSA-N	534.590	3.902	0	40	KHAB	
Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(C(F)(F)F)c(=O)[nH]c3=O)C[C@H]2OC(=O)c2ccc(C)cc2)cc1	4921514	QFTZSUBIJAWRPF-NJDAHSKKSA-N	532.471	3.542	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(OC)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6601557	MVDWUHWVJOHVOJ-XMMPIXPASA-N	551.669	3.674	0	40	KHAB	
CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c(Cl)cc1Cl	8774332	ZHYXENXQQXHTBF-UHFFFAOYSA-N	502.372	3.739	0	40	KHAB	aggregator
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)N2CCc3ccccc32)cc1	9694122	DFZJNTXENNSCRY-HHHXNRCGSA-N	524.581	3.741	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2cccc(Cl)c2)CC1	11758375	VBTAXVPVGMSECE-UHFFFAOYSA-N	573.100	3.738	0	40	KHAB	
CCOC(=O)CN1C(=O)[C@]2(N[C@@H](CC(C)C)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]32)c2ccccc21	15319396	JMXMFWMSRKNQRT-JLZOGSKTSA-N	525.605	3.769	0	40	KHAB	
COC(=O)c1cc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc(C(=O)OC)c1	20040272	ITNBXVLZTSADKM-UHFFFAOYSA-N	502.932	3.966	0	40	KHAB	
COc1cccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1OC	33356687	RKNSXYUPZHSEIJ-SFHVURJKSA-N	566.665	3.887	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1OC	38145000	VOXFYZJAVKPJLS-VWLOTQADSA-N	575.647	3.555	0	40	KHAB	
CCCn1cc(C(=O)N(CC)Cc2ccccc2)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1	102920586	BZMMDJOBUDBZAW-UHFFFAOYSA-N	539.702	3.865	0	40	KHAB	
CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)N2CCCC2)cc1	102975561	HLDLWLVAQSCKFF-OAHLLOKOSA-N	525.421	3.816	0	40	KHAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	113944945	CCPFYSKCUPZGIW-GOSISDBHSA-N	540.469	3.646	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3cc(Cl)ccc3C)S(C)(=O)=O)cc2)n1	139729168	DVGSAWHZCIWTMK-KRWDZBQOSA-N	552.078	3.649	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)cc2)n1	216487067	CMEGOHGKHSPBFO-UHFFFAOYSA-N	558.469	3.606	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222461045	ICGWXVGZTXICOT-ZJSXRUAMSA-N	517.692	3.800	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1	222785644	XSHKJCHZSOIYIC-LJQANCHMSA-N	560.072	3.716	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1	222831027	QANVBHDXBOBQOU-IBGZPJMESA-N	574.497	3.816	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223019857	MLNPRJBHBDJWJK-VWLOTQADSA-N	553.681	3.761	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223084927	UDMMZLCYGWVKHA-VWLOTQADSA-N	571.671	3.900	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223241931	AWNRZHYSBMKEBT-RBUKOAKNSA-N	538.508	3.710	0	40	KHAB	
COc1ccc(OCCNC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1	223520719	GXJBWWHMKFWYBA-UHFFFAOYSA-N	504.992	3.748	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223540172	IUXZQUTWUFTTCT-HXUWFJFHSA-N	552.535	3.900	0	40	KHAB	
CCOc1ccc([C@@H](C)NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OCC	223698458	IHFHPWFWMUWOJN-GOSISDBHSA-N	506.621	3.679	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	223721321	RZTFXVGSEFBWAU-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(OC)c2)c2ccc(Cl)cc2)cc1	223740203	SZYTXTPGBWYMEY-UHFFFAOYSA-N	504.992	3.748	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224024626	GMSBJUPQMHQEFU-SFHVURJKSA-N	522.067	3.591	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C)c1ccccc1	224443596	JVWNIWVVJKGWIT-MHZLTWQESA-N	568.715	3.993	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	224939937	OKRAGKFXXXVHBL-SANMLTNESA-N	585.698	3.774	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	225021926	SAKZEDGFJFXQLL-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(CCCN3CCOCC3)c2C)ccc1OC	225292934	VUURKFZRTGPYGC-LOYHVIPDSA-N	592.766	3.993	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225322913	TZKCBODMQNBKLZ-FQEVSTJZSA-N	558.484	3.822	0	40	KHAB	
CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)cc1	226403985	JUSRNNUNIFANQZ-SAKIOFTNSA-N	512.562	3.601	0	40	KHAB	
Cc1ccccc1C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257236872	HEDNNGUXOMLJAB-RDPSFJRHSA-N	514.464	3.831	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	260864162	YRYIGHOHQOVLAV-HHHXNRCGSA-N	571.671	3.982	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	261069321	PIRLLTFAUGAGKR-MOPGFXCFSA-N	538.508	3.856	0	40	KHAB	
Cc1ccc(C(=O)COC(=O)[C@@H](CC(N)=O)N2C(=O)[C@@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1	408648123	CHAFEBYJJXVEIR-DHCZFOMYSA-N	591.447	3.558	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	408838449	WLAISXDUNGYBHA-AOLPSBPOSA-N	676.529	3.998	0	40	KHAB	
COC(=O)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	408925406	KJJJKBVUHXTMEO-FCYPAOMHSA-N	523.614	3.969	0	40	KHAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N(c1ccccc1)S(C)(=O)=O	408925546	USAGQTBXGLMRAZ-INIZCTEOSA-N	508.021	3.934	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409036442	RHOBISPCGAHLCG-YJWYJIRDSA-N	761.644	3.852	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(NC(C)=O)cc2)cc1OC	409091273	SGIRDFZYPLJTSM-UHFFFAOYSA-N	511.600	3.534	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409095922	BSVOAALCLROGCM-MBXGISOLSA-N	519.667	3.901	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc(Br)c1OCC(=O)OC	409193851	FZTSTIAUHYVHMS-DZZSIBQASA-N	530.393	3.778	0	40	KHAB	
C[C@@]1(O)CCN(Cc2ccc(S(C)(=O)=O)cc2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1	514290053	WFGMESPBSAXTMG-SONWIMMPSA-N	502.633	3.787	0	40	KHAB	biogenic,in-vitro
COC(=O)C[C@@H](c1oc(CN2CCc3ccccc3C2)cc(=O)c1O)c1coc2ccc(OC)cc2c1=O	524731063	JBQJVDPUSCEPLO-OAQYLSRUSA-N	517.534	3.714	0	40	KHAB	biogenic
COc1ccccc1OCC(=O)N1CCN(Cc2ccccc2)CCCN(S(C)(=O)=O)c2ccccc2C1	643554733	YFYYMGZUUCNMKU-UHFFFAOYSA-N	537.682	3.775	0	40	KHAB	
COc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)Cn3ccnc3)Cc3cccc(C)c32)cc1	2037912847	UJJYQYIABAJSHL-UHFFFAOYSA-N	517.674	3.919	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	685404	GQFYQLUFLQBIFV-BIWBSIMWSA-N	588.638	3.862	0	40	KHAB	
CC(=O)c1cccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1	1222205	JFVMDIRZRDGIRS-UHFFFAOYSA-N	518.591	3.936	0	40	KHAB	
CCOC(=O)Cc1nnc(NC(=O)CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)s1	2745843	LVZIEOJKBZWZER-UHFFFAOYSA-N	533.639	3.910	0	40	KHAB	
Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)cc1S(=O)(=O)N1CCOCC1	8686834	FAFIQMQIJLEIEB-UHFFFAOYSA-N	556.087	3.784	0	40	KHAB	aggregator
O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(Br)cc2)N1[C@H]1CCS(=O)(=O)C1	12062819	YZEGCSMXFBVDBZ-KSSFIOAISA-N	508.777	3.941	0	40	KHAB	
CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2	12541703	PPZBLUUBJYZRCB-INIZCTEOSA-N	511.383	3.602	0	40	KHAB	
COc1ccccc1-n1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2sc3c(c2c1=O)CCC3	12794142	PKDAOOIUOBUOMM-UHFFFAOYSA-N	519.608	3.845	0	40	KHAB	
O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1	13579377	LKCDSBWSLXJCHM-QHCPKHFHSA-N	504.520	3.897	0	40	KHAB	
O=C(/C=C/c1cccs1)O[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1	14356604	OHZJUSORSCIBPZ-UWHSVAFCSA-N	512.609	3.705	0	40	KHAB	
COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(OC)c(OC)c3)cc2)c1	20021009	YGXPDIYEYLDNKT-QGZVFWFLSA-N	500.573	3.769	0	40	KHAB	
COc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3ccc(F)cc3Cl)c2=O)cc1OC	49421568	CEKKXLDXNXTJRZ-UHFFFAOYSA-N	508.955	3.746	0	40	KHAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)Oc2ccccc21	60018097	MBBPPQNYDWRQQJ-RUZDIDTESA-N	537.619	3.806	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2cccc(C)c2)C(=O)Cn2nnc3ccccc32)c1	100337909	ZMTKEMGOTFNTST-VIZCGCQYSA-N	541.652	3.856	0	40	KHAB	
O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1	100339480	IVOKTMBFIQCDAR-UHFFFAOYSA-N	531.622	3.827	0	40	KHAB	
COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C(=O)CN2N=N[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)cc1	103152142	TYBYZVMWOIUZKT-WYMJOSIYSA-N	522.565	3.675	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222550417	GEKFETSFAZDVGW-QFQXNSOFSA-N	547.718	3.972	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222563096	LBVBXURYXXZANU-SANMLTNESA-N	525.646	3.595	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1	222896406	SLIBAOFAJMICAI-UHFFFAOYSA-N	541.695	3.958	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223288157	SNANZILXYJQADK-RUZDIDTESA-N	588.126	3.899	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223817122	ZQZNLLKIHDQBFM-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223892183	ABWDGMWNMVNLQK-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	224012004	QUUBOLHYBSKTEJ-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CN(c1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1	224556872	KTKCYQIEKHGQGB-UHFFFAOYSA-N	514.047	3.927	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224924601	PUAQUQOOYGWWAR-MRXNPFEDSA-N	560.500	3.720	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	225013427	AJGQRAGSMXIZKC-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225194446	KQGMYLJJJZMMIY-RBUKOAKNSA-N	552.093	3.599	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225232249	GHPKRHWFEJEWDB-RTBURBONSA-N	509.619	3.843	0	40	KHAB	
COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)ccc1NS(C)(=O)=O	225421822	HJQACXMMHDCBGF-GLYQVZKVSA-N	527.672	3.619	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	225433020	SMFNNPVNPZHFSU-FGZHOGPDSA-N	501.693	3.951	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	225603461	OWESPEISAFWCKV-VWLOTQADSA-N	528.074	3.801	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225656545	AKPZAMCUKUAESD-WMZHIEFXSA-N	549.665	3.823	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225657743	BVFXMEYEAMIPLB-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@@H]3C=Cc4ccccc4N32)cc1	229602952	ZQYUWZJPEHNUIP-HFLBTKGNSA-N	536.540	3.810	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1cccc(Oc2ccccc2)c1	245225885	XYOJDILCFFZOTH-ZZFPVUGMSA-N	534.615	3.787	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260778688	ILNGHDFVTUWXGG-AREMUKBSSA-N	529.703	3.760	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260862610	IIVUXMDPIPPQPF-MUUNZHRXSA-N	597.734	3.643	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260899178	NOJIQMMXVJDIFQ-LJQANCHMSA-N	524.083	3.613	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	260921987	GRXFLHNHAQARIO-RBUKOAKNSA-N	524.083	3.837	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	408714008	GISRCNNLEYARPQ-QHCPKHFHSA-N	570.674	3.680	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC)c(OC)c4)c(=O)n32)cc1OCC	408932884	FLGXVTZETSWHIF-HYIDZWCSSA-N	573.067	3.876	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2	408987381	OKCCQITZTKWLDU-GELNIQQISA-N	598.677	3.886	0	40	KHAB	
COC(=O)c1cccc(N(C(=O)[C@H]2COc3ccccc3O2)[C@@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)c1	931395	LKOWEVHDPJSPLJ-KAYWLYCHSA-N	546.624	3.878	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1nn(-c2ccccc2)c(=O)c2ccccc12	3346753	ULKQGOHNKIOAEG-UHFFFAOYSA-N	503.565	3.895	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](c2c[nH]c3ccccc23)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1	6973616	AMBZXHZWHLTMMT-DEOSSOPVSA-N	558.620	3.607	0	40	KHAB	
COC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccncc2)c1	13031071	UQTMSBNSLTUTIZ-SANMLTNESA-N	514.586	3.550	0	40	KHAB	
Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1	19940952	GKHSRPHWXACLAP-RUZDIDTESA-N	515.618	3.777	0	40	KHAB	
O=c1c2cc3c(cc2nc(SCc2nc(-c4ccc5c(c4)OCO5)no2)n1Cc1ccco1)OCO3	33130634	JBQJGYNOGMGDAQ-UHFFFAOYSA-N	504.480	3.838	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)ccc3C)S(C)(=O)=O)cc2)c1	59883260	NPENHQPUSFADFL-UHFFFAOYSA-N	568.073	3.871	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	60060430	SZBAUXOOCPFYBO-UHFFFAOYSA-N	627.701	3.527	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)cc1Cl	60060880	ROYARANZGOSJSF-JOCHJYFZSA-N	536.031	3.615	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Br)c3O)c(=O)n2[C@@H]1c1cccs1	97958760	QMWSCYCRMFZKDS-XYMPBJBSSA-N	539.860	3.981	0	40	KHAB	
COc1ccc(-n2c(SCC(=O)N3CCCC3)nc3cc(C(=O)NCc4ccco4)ccc3c2=O)cc1OC	97985365	NTDMEDUNUQCVID-UHFFFAOYSA-N	548.621	3.640	0	40	KHAB	
CCOCCCNC(=O)[C@H](c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(=O)c1ccccc1	98045516	GPPDVMIBYPBVMZ-LJAQVGFWSA-N	545.636	3.766	0	40	KHAB	
Cc1cc(C)c2c(c1)[C@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2	101387457	ZWVPDEQZRALXNA-WZUKXRJWSA-N	548.599	3.724	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	102262445	VEWOVZNVOTYHSB-FOOGSPQISA-N	570.623	3.682	0	40	KHAB	
COc1cc(C(=O)N[C@H](CCSC)C(=O)OCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(OC)c1OC	102977657	FTDLBSWJYZYPKW-VUCOTOEPSA-N	562.729	3.828	0	40	KHAB	
CCOc1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	113935793	OWOJRGLBZYWYQI-UHFFFAOYSA-N	530.599	3.954	0	40	KHAB	
CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1	138856015	ULWXFNNJDNRINT-INIZCTEOSA-N	506.386	3.793	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1C(=O)N1CCCCCC1	140140841	DULBLTBYGSZEBK-UHFFFAOYSA-N	544.655	3.708	0	40	KHAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@H](C)n4nc(C(F)(F)F)c(Br)c4C4CC4)[C@@H]3SC2)s1	150648520	KKPRHXAKGUKQMO-GZSXLKKWSA-N	653.528	3.794	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	222680762	XDLXKNFQQQWJIX-VWLOTQADSA-N	572.525	3.764	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222747630	QUWFVNZRPQPCBI-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1	222783696	BJXNKEJECRBCQV-LJQANCHMSA-N	574.497	3.816	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223356716	DXFHGWWWLNCPIH-FQEVSTJZSA-N	558.484	3.822	0	40	KHAB	
CCCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)s1	223359093	WXQJBXZUPBUTKP-SFHVURJKSA-N	506.631	3.644	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223508504	BGBBCEOSQFGNRU-OAQYLSRUSA-N	525.671	3.803	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)S(=O)(=O)N(C)C)c1	223779635	BROLCINWPDRHCD-QHCPKHFHSA-N	528.719	3.701	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	223971904	GTCNZEOVXDXPPS-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224382394	GKCNOSPPIOURLR-QHCPKHFHSA-N	533.666	3.775	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224430324	WCQXOTYTKICWET-FQEVSTJZSA-N	540.469	3.862	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)c3ccc(CN4CCN(S(=O)(=O)c5ccccc5)CC4)cc3)s2)cc1	224568741	OOZSNLJNCATMFX-UHFFFAOYSA-N	549.678	3.973	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224806394	TWUXEPDGNCPRBX-LJQANCHMSA-N	564.104	3.743	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224859314	CNOMDEYHHWJJON-INIZCTEOSA-N	517.545	3.554	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2	224995231	LSOHWAXRGPVNFE-QFIPXVFZSA-N	557.713	3.523	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	225068155	IVAQSUIQXRCTJM-JOCHJYFZSA-N	501.693	3.781	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225107905	YPSBTLDTPWUNAA-RTBURBONSA-N	538.508	3.856	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1	225426813	YCVSZZGAYLSHAJ-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(I)cc1	225492783	PVIHTWCYBRFZKL-CYBMUJFWSA-N	531.188	3.596	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	225687646	ZGWHXYSNQRRILB-KRWDZBQOSA-N	514.475	3.744	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Br)cc1)[C@H]1C=Cc3ccccc3N1[C@H]2C(=O)n1nnc2ccccc21	247708347	GTHPUBGMNHZGTL-NAVOZUGXSA-N	540.377	3.924	0	40	KHAB	
NC(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)c2ccc(Br)cc2)C1	257240691	HURYIXAPKXQYCS-HXUWFJFHSA-N	501.830	3.828	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3cc(OC)ccc3OC)Oc3ccccc32)cc1	260813167	QBYIKCUJFABPFT-SSOJOUAXSA-N	512.584	3.546	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	260911385	FSFJUSVKJYKDIC-UXHICEINSA-N	521.655	3.713	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	261010367	UEZIWCMFONXJOE-OALUTQOASA-N	539.645	3.852	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261018021	VURZBVHEMAUFMT-RDPSFJRHSA-N	563.692	3.865	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(=O)(=O)c2ccccc2)c(OC)c1	408614830	IQCGOZQBSZSIFW-FMIVXFBMSA-N	535.666	3.757	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C	408713639	VWBRBCOQBMQVME-SANMLTNESA-N	547.677	3.617	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408765927	RTOCPAYWCYGVJF-QEYQTOMISA-N	542.613	3.658	0	40	KHAB	
COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC)c(Cl)c4)c(=O)n32)c1	409021465	JHSFNZRAETWJTR-DKOMQPSQSA-N	543.041	3.866	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2	409038037	DHFGPFQWENHDPM-STEKTNRRSA-N	594.686	3.536	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409112846	DKSYERDMKFBMSZ-PGFYKJRFSA-N	595.677	3.733	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2cn(CCOc3ccccc3F)c3ccccc23)C1=O)N1CCOCC1	409141854	KKGFJJLLGFLJNM-HAHDFKILSA-N	509.559	3.755	0	40	KHAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)O)c(Br)c2)C1=O	409243110	YPWFONAHHSXTMQ-RQZCQDPDSA-N	536.766	3.660	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(OC)c3OCC(=O)Nc3ccccc3)C2=O)o1	409400557	TXSVPIYANXLQFD-YBFXNURJSA-N	539.928	3.839	0	40	KHAB	
Cc1ccc(C(C)C)cc1OCCNC(=O)[C@@H]1CCC(=O)N[C@H](CC(C)C)C(=O)N(C)CCOc2ccccc2C(=O)N1	643580818	VXKMYKLROPPPDO-RRPNLBNLSA-N	594.753	3.574	0	40	KHAB	
CCOc1ccc([C@@H]2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)cc1	668165	WRWTUNVWSYRSIR-HXUWFJFHSA-N	514.323	3.996	0	40	KHAB	
CC1=C(C(=O)OC(C)(C)C)[C@@]2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC(C)(C)C)=C(N)O1	850175	YXEXZTPGVUXZIB-HSZRJFAPSA-N	507.381	3.797	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1ccc(OC)cc1	2157001	RHJKBITXMMEOLZ-KYRGTEIWSA-N	554.624	3.981	0	40	KHAB	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc4c(c3)OCCO4)c2=O)=N1	2173936	VEZOMBWJAZSFQB-VZIOXZNFSA-N	510.999	3.611	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1	6462084	KYZFNFGNRYUYLE-HXUWFJFHSA-N	513.595	3.665	0	40	KHAB	
O=C(OC[C@@H]1O[C@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@@H](O)[C@@H]1F)c1ccccc1	8686155	ACYQQEYVOTUDSR-TXUMSWNFSA-N	581.560	3.767	0	40	KHAB	
O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccccc1Br	12591082	GZZIBLVMNIIGRC-UHFFFAOYSA-N	500.326	3.622	0	40	KHAB	
COc1cc(OC)cc([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1	13029140	SAWKQQBTCPUWMM-RUZDIDTESA-N	505.575	3.726	0	40	KHAB	
COc1cc(-c2nnc(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)n2N)cc(OC)c1OC	16756131	AFTKDNOTNHMARJ-UHFFFAOYSA-N	521.599	3.995	0	40	KHAB	
COc1cc(OC)cc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)c1	17376737	TZEUHBZSMOHSFM-PIKZIKFNSA-N	597.690	3.582	0	40	KHAB	
CCOC(=O)C1CCN([C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	57589883	UHHHWXBLILGTOD-RUZDIDTESA-N	518.593	3.683	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1OC	100309420	IQWURCLIFWKLDZ-QHCPKHFHSA-N	537.642	3.597	0	40	KHAB	
O=C1[C@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	101091487	YAPHKTAXQNRXCF-ZCOUOSKHSA-N	585.414	3.827	0	40	KHAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(Br)cc1Br	103093614	FCBALIHCVJJUNV-UHFFFAOYSA-N	588.249	3.587	0	40	KHAB	
COc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1	103530540	ILUQVSSPLZCOND-BKKFENPESA-N	509.518	3.578	0	40	KHAB	
CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2C)cc1	143126105	BDKDYJKEOFLDAW-SFHVURJKSA-N	539.658	3.757	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1	215986735	LPUJURZHNBRCEN-UHFFFAOYSA-N	555.613	3.635	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	222538754	KEBGHIJLZFABOT-JOCHJYFZSA-N	552.093	3.599	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222626798	QLDJFASNBSPFJA-FQEVSTJZSA-N	542.471	3.686	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222661752	PLWVWMYJPSXOJE-VWLOTQADSA-N	618.550	3.618	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c2ccccc2O1	222739814	BGYJXOTZJNCZRC-HSZRJFAPSA-N	530.986	3.795	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222791642	QPSHPTCVDAFCMT-QFIPXVFZSA-N	553.681	3.679	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223019516	JFRULYFIFHQOTC-SANMLTNESA-N	523.655	3.752	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	224046209	SMOSMJQGJYWREV-XMMPIXPASA-N	501.693	3.781	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl	224321447	VUTVMDKOHXHLKF-UHFFFAOYSA-N	564.085	3.734	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	224371034	SZGHIWSCIFNRBP-SANMLTNESA-N	541.645	3.973	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224939768	OLCCUZSTGUELFC-IBGZPJMESA-N	566.120	3.989	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	225005335	PAWWBXOLNNWMKV-OAQYLSRUSA-N	517.692	3.747	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225027135	PEEBYLCJESOJDQ-RBUKOAKNSA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225206671	JHJJEBSRNZYHRL-RUZDIDTESA-N	532.682	3.695	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225209169	NLLGPOQPRHDEBY-VWLOTQADSA-N	550.672	3.834	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N1CCN(C/C=C/c2ccccc2)CC1	225269184	CGUMIEOIXXKYOX-DHZHZOJOSA-N	511.688	3.660	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	225414485	BIUITRZMCAGHQL-FQEVSTJZSA-N	511.619	3.747	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225532932	VHLHOFKWAMXYKF-RUZDIDTESA-N	558.100	3.809	0	40	KHAB	
CCCn1c(=O)sc2cc(S(=O)(=O)NCc3nc(-c4cccc(Br)c4)no3)ccc21	225735706	SBYXTXWGOGIATN-UHFFFAOYSA-N	509.407	3.764	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1	225986156	DTTTWHLGHIVKDE-UHFFFAOYSA-N	536.075	3.905	0	40	KHAB	
C[C@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCOCC3)n2)C1	226000731	CRGKFDMLICNYSM-FQEVSTJZSA-N	528.698	3.723	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)c2ccccc2O1	226052542	XMIKBNRYTDBYRM-VWLOTQADSA-N	559.040	3.549	0	40	KHAB	
Cc1cccc(CN(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1	226064629	LOQDKPHIGOUCJW-UHFFFAOYSA-N	590.167	3.983	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCNc3ccnc4cc(Cl)ccc34)CC2)cc1C	226080983	RQXISYKXUWITQW-UHFFFAOYSA-N	517.051	3.834	0	40	KHAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(-c3csc(NC)n3)ccc2OC)cc1	226086802	MCZGJTKZVNGICO-OAHLLOKOSA-N	504.634	3.955	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)c1	257301684	RZKJQOKEFFREGS-HHHXNRCGSA-N	516.660	3.956	0	40	KHAB	
Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CN(Cc3ccc(F)cn3)CCO2)cc(C)c1Cl	257335029	YIJPUUXBHXVNFE-SANMLTNESA-N	506.018	3.514	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260727172	INHDAQBIMURKFJ-MRXNPFEDSA-N	560.500	3.719	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1C	260743066	NONFTZMNYGTMBL-PWUYWRBVSA-N	577.703	3.557	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	260900679	DTCRTWAMACMZTA-MSOLQXFVSA-N	556.498	3.995	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	261094693	UWBOFUPVTVNEQU-MOPGFXCFSA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	261098215	VLHAIGJXLLOXTN-ROUUACIJSA-N	554.507	3.556	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408688929	RICSYHMWIAFEIX-HNBCFHINSA-N	537.410	3.658	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1	408693190	JVCIQNMPPWXLJA-UHFFFAOYSA-N	517.604	3.671	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1C(=O)N1CCCCC1	408693340	PDKRNSRTPWKIQB-UHFFFAOYSA-N	529.640	3.923	0	40	KHAB	
CCOC(=O)CN1C(=O)S/C(=C/c2cc(I)c(OC)c(I)c2)C1=O	408917133	NIAWLUCVYSRDIL-IZZDOVSWSA-N	573.146	3.504	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)C)c(=O)n2[C@@H]1c1ccccc1OC	409085694	CSYFITKNWXVCFE-OGRZUZBBSA-N	519.667	3.899	0	40	KHAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)cc2)cc1OC	409198751	KNBNQEKNIJIURE-UHFFFAOYSA-N	588.126	3.914	0	40	KHAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)n2C)cc1	409350343	RSAQEUSGPHOJBB-UHFFFAOYSA-N	508.629	3.916	0	40	KHAB	
COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O	524729833	LLHYTDSXYGJQTM-JMQGSBJISA-N	551.548	3.804	0	40	KHAB	biogenic
COc1cc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)ccc1OCCn1cc(C)cn1	585274707	MIZDHWLEDOWHDF-AREMUKBSSA-N	502.011	3.575	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	709429	TXTDUYJAYZROHX-FCYPAOMHSA-N	511.603	3.891	0	40	KHAB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccccc1OC	8917782	NAPQXLKGNVTDGM-XZIPOYHQSA-N	519.642	3.745	0	40	KHAB	biogenic
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1	12480113	PWKQVYZFJLIUJF-RLWLMLJZSA-N	519.627	3.567	0	40	KHAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc5c4=O)cc3)CC2)cc1	12980933	UVORUUHZDLAJPJ-UHFFFAOYSA-N	516.623	3.656	0	40	KHAB	
CCCOc1ccc(N2C(=O)CS[C@@]23C(=O)N(CN2CCC4(CC2)OCCO4)c2ccccc23)cc1	15082422	LAEDTMVAXXMEAU-MHZLTWQESA-N	509.628	3.551	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H](C)c2ccccc2OC)cc1OC	20011270	UNRXMZHXEFERBN-HXUWFJFHSA-N	512.628	3.823	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(C(=O)OC)c1	23253881	NTQWCCIKTGUPIB-UHFFFAOYSA-N	501.583	3.606	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)CC1	26109984	HGRJAKRCYMUYFU-LJQANCHMSA-N	526.486	3.893	0	40	KHAB	
CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)c2cccc(Cl)c2)c1	35378706	MWUBYSVXQSBXBD-UHFFFAOYSA-N	501.948	3.874	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)c2ccccc2)cc1OC	38753705	ODPHLOQVPPUZJM-UHFFFAOYSA-N	520.611	3.710	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	60018306	IUOKXPDXNIXGNE-INIZCTEOSA-N	578.540	3.869	0	40	KHAB	
Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1C	97982893	MJIATQKWZQNLFA-UHFFFAOYSA-N	642.800	3.831	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OCC	100250864	FJFMAWPIIMHLMU-FQWZWQHVSA-N	608.713	3.926	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)c1OC	100337034	DADUWBZVWLSCDD-RNWIMVQKSA-N	571.634	3.721	0	40	KHAB	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1	102859860	KKJAUIDQDRXAOG-QHCPKHFHSA-N	558.651	3.904	0	40	KHAB	
COc1cc(C(=O)N[C@H](CCSC)C(=O)OCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(OC)c1OC	102977660	FTDLBSWJYZYPKW-YSAHTQQTSA-N	562.729	3.828	0	40	KHAB	
CCOC(=O)c1cc(NC(=O)COC(=O)[C@H](CCSC)NC(=O)c2ccccc2Cl)cc(C(=O)OCC)c1	103007572	QYZVZKNFSSTOER-NRFANRHFSA-N	565.044	3.727	0	40	KHAB	
O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	103086674	RXMTUGFYFFQMQI-UHFFFAOYSA-N	543.648	3.841	0	40	KHAB	
C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1)c1ccccc1	222643519	FBJLHRWGMNWVER-LJQANCHMSA-N	537.667	3.799	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)s1	223127363	XGTGDSAAUKNNMA-UHFFFAOYSA-N	506.631	3.782	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223300195	SNBZHDSFVSLBRA-QFIPXVFZSA-N	531.675	3.602	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223359203	RIGZZNVSOUZAIN-QGZVFWFLSA-N	572.511	3.864	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223750678	XCDQNNVKLYRWCX-MRXNPFEDSA-N	544.899	3.730	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223847859	DWHOXBDNYCNEGZ-KRWDZBQOSA-N	510.031	3.721	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)c2C)cc1	224305886	LOFDEMZMJVRBNK-UHFFFAOYSA-N	557.694	3.698	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224531523	GJLKLJCPRPSSIW-NRFANRHFSA-N	524.083	3.694	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224607974	PYSRBJQQFVHKIS-QHCPKHFHSA-N	517.692	3.658	0	40	KHAB	
O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1	225080645	YZZPXCAUNFHXNO-UHFFFAOYSA-N	564.439	3.704	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225113401	UYLFLPBQOWQCJW-JOCHJYFZSA-N	538.508	3.857	0	40	KHAB	
COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1	225114987	MIABZBHHLYGZNB-MHZLTWQESA-N	575.687	3.539	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	225467583	CNDIYQHQEQDLEW-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
O=C(NCc1cccnc1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	225550462	WLMZHFAXCOYCMC-LJQANCHMSA-N	513.019	3.704	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	225690064	LAWCVJIAUQZEQO-JOCHJYFZSA-N	583.682	3.777	0	40	KHAB	
CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(F)cc4)C[C@H]3C(=O)NC[C@H]1O2	253401536	NFGSCGSULIZHON-DXLYGPJMSA-N	594.728	3.520	0	40	KHAB	
O=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2Br)C1)N1CCOCC1	257236678	HDEQCLILHSVEBK-VWLOTQADSA-N	501.421	3.999	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	260858132	KOZCMBMBDPKFAB-OAQYLSRUSA-N	523.655	3.616	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	260895096	SJPUUFCAHKIWIW-MUUNZHRXSA-N	567.683	3.959	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	260924034	GXVJWUHOWPDLEE-RDGATRHJSA-N	501.693	3.852	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1	261039632	KJMZYGVJJVNREI-GDLZYMKVSA-N	598.741	3.859	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(=O)(=O)c2ccccc2)c1	408629626	FIFBCIXOHCVAEQ-UHFFFAOYSA-N	560.632	3.863	0	40	KHAB	
CCOC(=O)COc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2	408806506	JLLBTVVPBRSRBA-DNQIBQKISA-N	559.015	3.533	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	408978173	KXGUJDPMIKKPCB-ZGOFBEGVSA-N	541.629	3.900	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OCC)c(O)cc3Br)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409030034	BTBHPTYIGVCUFZ-NRBGUCFGSA-N	675.554	3.616	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccco3)c2=O)=N1	409037563	NXSILGBESNRCKC-YMFQVDJJSA-N	531.428	3.943	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c2=O)=N1	409045413	IPZOVRMIFSIZSV-FCKOQQNDSA-N	514.559	3.757	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	409133660	NSHZUOLNJVGOGR-JBCNATCCSA-N	602.894	3.569	0	40	KHAB	
CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2cc(Br)ccc21	409145056	MFMUTEAAOMCILY-AYWGPLOBSA-N	596.503	3.695	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c2=O)=N1	409151401	GPFVJBOUPDYBLJ-YOWYGEOISA-N	633.767	3.987	0	40	KHAB	
CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	409350882	USOYALPSJYSQOB-UHFFFAOYSA-N	508.387	3.964	0	40	KHAB	
Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)N4CCN(Cc5ccccc5)CC4)nnc23)cc1	585148585	FQRFUUMLKNAVCN-UHFFFAOYSA-N	520.637	3.678	0	40	KHAB	
Cc1noc(C)c1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](Cc2ccccc2)NC(=O)C1	643559454	XTTBUUJIHCQXOO-QFIPXVFZSA-N	539.032	3.717	0	40	KHAB	
O=C(CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1ncc(Cc2ccccc2F)s1	2037879949	YOOBOXGCDQOHKE-WJOKGBTCSA-N	591.709	3.779	0	40	KHAB	
Cc1cc(OC(=O)COCCOC(=O)COCCOCC(=O)OCCOCC(=O)Oc2cc(C)c(Cl)c(C)c2)cc(C)c1Cl	2060993586	FXDAWLDCALNMSZ-UHFFFAOYSA-N	659.512	3.891	0	40	KHAB	
O=S(=O)(c1ccc2oc(=S)n(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1)N1CCOCC1	3285626	NCBFGVADWCYVHY-UHFFFAOYSA-N	542.605	3.783	0	40	KHAB	
COc1ccc(CCN(C(=O)c2cnccn2)[C@@H](C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC	6074380	XFOSZELTINHXKE-AREMUKBSSA-N	566.655	3.861	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2ccccc2)cc1	6089577	ILKVUWAHNSGYFX-UHFFFAOYSA-N	607.714	3.863	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	8443621	ZBYSUTJQHBROFX-WNRWPCNTSA-N	500.576	3.666	0	40	KHAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)c(C)c3C)cc2)nc(OC)n1	12293898	DBVXNQQKSLVYJM-UHFFFAOYSA-N	506.968	3.582	0	40	KHAB	
COc1ccc([C@@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)N2CCOCC2)cc1	12521323	MMTFGBHMUAWHAH-AREMUKBSSA-N	527.618	3.747	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3cccc(Br)c3)CC2)cc1OC	20017894	PHJSNPPVJGETFK-HNNXBMFYSA-N	511.438	3.744	0	40	KHAB	
CCOC(=O)C(C(=O)OCC)[C@@H](c1ccc(OC)cc1)N1CCN([C@H](c2ccc(OC)cc2)C(C(=O)OCC)C(=O)OCC)CC1	22584199	PKWNYOSHQRJIRM-LOYHVIPDSA-N	642.746	3.589	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccccc1OC(C)C	27548306	ORXRACXOJPKMOT-FCKOQQNDSA-N	522.623	3.603	0	40	KHAB	
COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1O	59638993	KGSXREWWMICRJV-FBHQFGEZSA-N	503.605	3.650	0	40	KHAB	
CCCOC(=O)CNc1nn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=S)[nH]c1=O	79183245	RVVDXQKCGASQPS-PZWXIZEVSA-N	688.715	3.872	0	40	KHAB	
CN(c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1)S(C)(=O)=O	100091232	IWSDTCKDUPCGJD-HNNXBMFYSA-N	534.487	3.570	0	40	KHAB	
COc1ccc(CCN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1OC	100284404	CTLLGCLPHPEGBN-RUZDIDTESA-N	583.686	3.856	0	40	KHAB	
O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2ccccc2)c2sc(=O)n(-c4ccccc4)c2S[C@H]31	100872229	ZQDILCLXKJGWQQ-AXLYHZPRSA-N	532.643	3.847	0	40	KHAB	
COC(=O)c1c(NC(=O)[C@H]2SC(NCCc3ccccc3)=C(C(=O)N3CCOCC3)C2=N)sc2c1CCCCC2	102930092	HBGUEGBKXUHPLY-DEOSSOPVSA-N	582.748	3.780	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1	103002274	LSXQKOLPONIRPU-UHFFFAOYSA-N	544.014	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(O)ccc4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	105497693	UPHVNAASLTZCJZ-LMSRTUJASA-N	530.602	3.674	0	40	KHAB	
CC[C@@H](SC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	113481022	QEMKDNUFNSFHHO-CNNODRBYSA-N	537.711	3.501	0	40	KHAB	
COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OCc1c(F)cccc1Cl	214284732	ZFLVKVUFXILBPU-CIAFOILYSA-N	520.966	3.962	0	40	KHAB	
COc1ccc(CN(C)C(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1OC	216404912	ATFCZDSQZNVRRS-UHFFFAOYSA-N	515.607	3.928	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222773374	CZODICGOVYYTIY-AREMUKBSSA-N	583.682	3.733	0	40	KHAB	
CCOCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222814423	ORDKACZZCXQOFG-FQEVSTJZSA-N	550.121	3.673	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1	222829677	IRRPHLYKIGTMBA-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2O1	222887514	ZBXJJNBTQLZSDM-NDEPHWFRSA-N	547.677	3.557	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	222972248	JPZLHGCAMXCMDV-SANMLTNESA-N	523.655	3.752	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223233944	KEUJJTMPSSEOSX-HXUWFJFHSA-N	566.120	3.991	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223346951	JKDPEYCIUDCCRL-FQEVSTJZSA-N	514.475	3.930	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223379310	DFGKVNMREKXTLG-VWLOTQADSA-N	588.126	3.899	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223469674	JTGOTHWZUYJZKP-HHHXNRCGSA-N	555.672	3.767	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1F	223651764	CBMFLWQYMBVXOC-UHFFFAOYSA-N	511.641	3.575	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	223700865	BRKGYOCHJNYPGF-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223746578	IWMDJGFOMFXLKN-SANMLTNESA-N	558.100	3.891	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223794277	VBABNWIJAUVPLI-MRXNPFEDSA-N	544.899	3.812	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224006686	NINIBLKCNGHAPG-HSZRJFAPSA-N	554.109	3.847	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OCC)cc1	224033183	HFSUSHBRCYMOAG-NRFANRHFSA-N	571.671	3.982	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCCN(Cc2ccccc2Cl)C1	224338553	BBEHZZBNHARBTK-OAQYLSRUSA-N	506.068	3.532	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224625463	ONLUTVMHMJMXQH-HSZRJFAPSA-N	508.084	3.849	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	224669474	LXXQMLMLUWHTQY-SFHVURJKSA-N	512.047	3.967	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225037897	ALEHBLZMMIDYGP-DHIUTWEWSA-N	516.708	3.557	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	225221786	YTQNGRBTGQLVPC-QFIPXVFZSA-N	553.681	3.679	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	225391873	ZECBGBKFNKOBNF-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225435458	DKZMJZUIBBCYAD-QHCPKHFHSA-N	508.084	3.791	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	225446188	OTRYPWXKCWTXHJ-GOSISDBHSA-N	562.461	3.947	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225656813	LIHMQQAENSTYNJ-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225664561	VANSZUYXRMVXCR-IBGZPJMESA-N	524.083	3.613	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC)c2ccc(F)cc2)cc1	260571695	BDBOLONUJRNECK-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260757759	RWLAJFZUQCXRNR-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260885710	CIXIVXNRFKYAMT-VXKWHMMOSA-N	545.702	3.644	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260896549	NGFMXMYEURZUJE-JOCHJYFZSA-N	517.692	3.739	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260956325	VKDXEYIJOOXDAD-LJQANCHMSA-N	508.084	3.858	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	260972058	MSVVSAWHUFBVPG-MOPGFXCFSA-N	538.508	3.856	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1	408701675	CJESDHMVZLNHLB-UHFFFAOYSA-N	550.058	3.722	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409082081	PERVQZLLAABRKE-RQLGBQGVSA-N	557.466	3.968	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4ncccn4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409096937	LBTOUUZYVLFUFL-YVVITCHPSA-N	591.715	3.655	0	40	KHAB	
CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cc(OC)ccc1OC)C(C(=O)N(CC)CC)=C(C)N=2	409097179	NDZVLIAESCISPC-MKWGYRPRSA-N	535.666	3.520	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1cccc(OC)c1	409112206	KUGXSHSGGCZYRL-DWCUFGPVSA-N	572.042	3.920	0	40	KHAB	
CN(C)CCNC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCCCCCCCCCOc2ccccc2C(=O)N1	1615162143	ZZUCVBACRCFFPZ-CONSDPRKSA-N	635.850	3.990	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	2049628	JLEBEJBLYPAJAV-KICLSGDVSA-N	598.677	3.886	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	2149281	IZVDMOAHXRITKV-VFHYMGCCSA-N	559.669	3.877	0	40	KHAB	
O=C(NC[C@H]1CCCO1)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)N3CCc4ccccc4C3)cc12	2956606	AEKTVNCEQBICFE-GOSISDBHSA-N	520.636	3.679	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1	3262158	MOYNVKICUHSWPZ-UHFFFAOYSA-N	512.053	3.551	0	40	KHAB	
O=C(Nc1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccc(F)c3)c(=O)n1C2	3841481	DQNMSCVDCBTCMH-JKSUJKDBSA-N	500.527	3.579	0	40	KHAB	biogenic,in-vitro
CC(C)(C)NC(=O)[C@H](c1ccc2ncccc2c1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N	6075024	BJDQOBBVEXOSMF-FQEVSTJZSA-N	522.656	3.732	0	40	KHAB	
COc1cc2cc(CN(Cc3cccnc3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2cc1OC	6281974	FPDISYRZBHNGDS-UHFFFAOYSA-N	537.623	3.645	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1	6601406	LKDJIFXMZYYJMU-QFIPXVFZSA-N	509.632	3.773	0	40	KHAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC[C@H]1CCCO1)c1c[nH]c2ccccc12	6860656	JAELTZSBVCEYEO-MZNJEOGPSA-N	546.653	3.551	0	40	KHAB	
CCn1c(SCC(=O)N2CCC[C@@H](C)C2)nnc1-c1ccc(S(=O)(=O)N2CCCCCC2)cc1	6878266	XTHUUZMMCXOHTL-LJQANCHMSA-N	505.710	3.880	0	40	KHAB	
COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)cc1	6973659	VTHZBTIRMMABBC-UHFFFAOYSA-N	513.664	3.892	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1	7061020	JNJMLAIKLMWBIO-VWLOTQADSA-N	518.549	3.914	0	40	KHAB	
Cn1c(=O)c2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc(-c3ccc(F)cc3)nc2n(C)c1=O	11758196	LUTXAOXDQIJRBP-UHFFFAOYSA-N	519.480	3.583	0	40	KHAB	
CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCC3	11865623	KUFSSQVABFCCRY-NRFANRHFSA-N	501.626	3.904	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC2CCCC2)c2c[nH]c3ccccc23)c1N	12467804	QHCVECWHZWWWHT-JOCHJYFZSA-N	520.590	3.892	0	40	KHAB	
CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)o2)cc1	12482221	GZNPESYKCKZWIE-AJTFRIOCSA-N	517.586	3.801	0	40	KHAB	
CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21	20150704	YMYVQTOIKWHCPT-HXFQDRMMSA-N	510.587	3.655	0	40	KHAB	
COc1cc(OC)cc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1	38145938	WMWGWFGHQOVTMM-LVXARBLLSA-N	537.638	3.565	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)c(Cl)cc3Cl)S(C)(=O)=O)cc2)n1	60060266	SCGRVBTYZSTCBK-UHFFFAOYSA-N	578.887	3.951	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	60061053	COJZYQDXEFVQFO-RUZDIDTESA-N	592.095	3.728	0	40	KHAB	
O=C(Oc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(N2C(=O)c4ccccc4C2=O)C3=O)cc1)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O	98001203	ASPHODGGNLDZIB-UHFFFAOYSA-N	746.600	3.739	0	40	KHAB	
COc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)cc1Br	100008095	FMOYDJFACHRJOB-UHFFFAOYSA-N	535.157	3.887	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	100189620	YZEKBQBEQBURDZ-YMSBRDKKSA-N	543.041	3.955	0	40	KHAB	
CCOC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2nc3ccccc3n2C)cc1	100338094	UQXLOBAPQCYNME-RNWIMVQKSA-N	595.660	3.564	0	40	KHAB	
CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1	100370676	ARWGUFSXPXMPHG-LADGPHEKSA-N	534.592	3.606	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)cc1OCC	102854839	AKVJEXCPOMJIAA-UHFFFAOYSA-N	534.638	3.970	0	40	KHAB	
Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)cc1S(=O)(=O)N1CCOCC1	102996530	YYYTWPWSPBQTSU-UHFFFAOYSA-N	594.509	3.832	0	40	KHAB	
COc1ccc([C@H](CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)N2CCOCC2)cc1	103041561	GBVZXHWPUNYLCI-MHZLTWQESA-N	558.100	3.729	0	40	KHAB	
COc1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1S(=O)(=O)N1CCCC[C@@H]1C	103072661	JBCDKEASSCRTHN-SFHVURJKSA-N	599.628	3.909	0	40	KHAB	
O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	216266137	VJTJUCBPEZHAON-OAQYLSRUSA-N	564.502	3.538	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222417639	IHMLGVIMVHVZJG-JOCHJYFZSA-N	553.681	3.679	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222521297	ZVCHQQGXLGNIAE-WZONZLPQSA-N	554.109	3.845	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	222662646	COHGTSNYXRMIAX-DEOSSOPVSA-N	576.488	3.740	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222709110	AENAYFGHRWNAMW-LJQANCHMSA-N	513.591	3.559	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	222742764	WSIGLTZBVONXTN-NRFANRHFSA-N	517.692	3.882	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	222908238	BTYHGYHZAJAFTR-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
COc1cccc(OCCNC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223721684	MVCKAWTYKDIGGT-UHFFFAOYSA-N	565.044	3.765	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223902727	LEAHTQPKIARWMI-SFHVURJKSA-N	538.508	3.721	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224377538	QQCXDKAATUYTPD-YTQUADARSA-N	508.446	3.824	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224500905	GPJBGYKPFFRKMC-SFHVURJKSA-N	528.502	3.991	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224537777	SRZQISUGWJOPIJ-SANMLTNESA-N	599.681	3.744	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225093653	FDMKQUAZJXRNRR-XMMPIXPASA-N	525.671	3.786	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225338657	NIRZNVJZNAOTOG-XMMPIXPASA-N	545.702	3.726	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225366968	LVDQAVGBWHXVNB-VWLOTQADSA-N	517.667	3.891	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225452290	NZFSOIZAMVZLPE-FGZHOGPDSA-N	517.692	3.616	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	225580371	PAESZQNHZUACBL-SANMLTNESA-N	537.682	3.546	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225727148	XWTKSTMNDLCOSU-JOCHJYFZSA-N	538.508	3.856	0	40	KHAB	
COc1ccc(N(CC(=O)N(C)c2cccc(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	226012731	OFGSWJCMRQQKIG-UHFFFAOYSA-N	500.573	3.579	0	40	KHAB	
CCN(CC(=O)Nc1ccc2c(c1)N(C(=O)c1ccc(OC)cc1)CC2)S(=O)(=O)c1ccc(C)cc1	226048006	GXSCGAXDLKCBBV-UHFFFAOYSA-N	507.612	3.856	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4ccccc4)c4sc(=O)[nH]c4S[C@@H]23)c1	245228830	GHMPUMBMUZARQV-PAPDKYOYSA-N	531.659	3.857	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	260983880	ONXHMXPPUVDCDY-ROUUACIJSA-N	543.517	3.938	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	261048516	ZSUXZOBRHBVNET-OFVILXPXSA-N	517.692	3.818	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1	408601503	AELFYJHIUPIZRG-UHFFFAOYSA-N	549.001	3.986	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccc(F)cc2)cc1	408614683	GHDBOXSUPAVCOA-HSZRJFAPSA-N	555.628	3.967	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408908836	SJYNJLAXRVRKBA-YJADQXIJSA-N	587.492	3.977	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(I)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	408921487	NIDCPGUOHYXJJR-JZVSFUAJSA-N	655.308	3.880	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(I)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408945294	NWRAZTFJQGXGFK-JZVSFUAJSA-N	580.831	3.675	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)c(Br)cc1O	409149474	HFBNLZOKLJHXKQ-JAIQZWGSSA-N	548.415	3.675	0	40	KHAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccccc2)C1=O	409234984	ADLJZZJQXDAQKD-XQNSMLJCSA-N	528.565	3.807	0	40	KHAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3C)C2)ccc1OCCn1cc(C)cn1	585285273	DGVMRJHUAIFWMF-VMPREFPWSA-N	509.647	3.581	0	40	KHAB	
COc1cccc(CN(C2CCCC2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1OC	933650	NWHWYGSWRTTYSD-UHFFFAOYSA-N	508.662	3.622	0	40	KHAB	
Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)cc12	1381750	KAZOMUUSOCIVFZ-HHHXNRCGSA-N	537.624	3.515	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	2186273	UZIAUPDFBMNLQC-LWUPDDLQSA-N	506.624	3.939	0	40	KHAB	
O=C(CCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O)NCc1ccccc1Cl	2686509	WRYHAYGAPBRXLO-UHFFFAOYSA-N	523.033	3.530	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC	2938247	UFIUSKGSSHFIPT-QFIPXVFZSA-N	503.020	3.606	0	40	KHAB	
COc1ccc(CNC(=O)C[C@@H]2N=C3c4ccccc4N=C(SCC(=O)Nc4ccc(OC)cc4)N3C2=O)cc1	2968438	QWLGGDGLYHDTHW-DEOSSOPVSA-N	557.632	3.741	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC(C)(C)C)c3cccs3)n2)cc1OC	6074705	XEAVIAWQJRRADA-HSZRJFAPSA-N	538.630	3.697	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OCC(=O)O	9235788	KBNHIBVYPVGVBV-VXLYETTFSA-N	502.570	3.946	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(C)C	12549752	HNMITAUUPLMKEC-DTKKNGCVSA-N	519.689	3.723	0	40	KHAB	
O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1Cc1ccccc1	15959837	BMRYSESXNCXYHH-GBXYDCMPSA-N	510.981	3.985	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(Br)cc1	16740698	FYKAXCVEYZTAMO-UBXANZILSA-N	513.413	3.569	0	40	KHAB	
COc1cccc(CN2CCN([C@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1	20083688	TYEPXMQCLXVLBL-AREMUKBSSA-N	515.662	3.802	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22866335	YBYOZQMEMKHRDQ-MUUNZHRXSA-N	557.655	3.664	0	40	KHAB	
O=C(NC(=S)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(Cl)cc1	29748026	WLNHZGUFSYARDD-UHFFFAOYSA-N	528.993	3.664	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)cc2)n1	59522882	MYMAZAUMXQRFJM-UHFFFAOYSA-N	565.677	3.967	0	40	KHAB	
COc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC	59931185	HJPYMPSCISEYSW-UHFFFAOYSA-N	541.645	3.767	0	40	KHAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(=O)(=O)c2ccccc2)c1	60028853	MNPLYDOCFUFSBE-UHFFFAOYSA-N	552.634	3.725	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC3CCCCC3)c3cccs3)n2)cc1OC	100277152	LCVWBSDMMYWAIB-HFZDXXHNSA-N	568.700	3.617	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccc(Cl)cc5Cl)c4n3)CC2)cc1	100446531	LQFSXTUMPSWTAS-UHFFFAOYSA-N	576.466	3.809	0	40	KHAB	
COc1ccc(/C=C/C(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)cc1S(=O)(=O)N1CCCCC1	103042701	KNPUSVCWQCVYEE-SYZLQHNFSA-N	573.668	3.875	0	40	KHAB	
CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCOCC1	108448318	PDMUGAFSUVGBBZ-CLAHJSNCSA-N	567.683	3.548	0	40	KHAB	biogenic
O=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1F)c1ccc(Cl)cc1	113516172	WYSKPRNCPXARNL-UHFFFAOYSA-N	531.993	3.967	0	40	KHAB	
COc1ccccc1N(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)S(=O)(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1	150481267	VMMUTUFZJCSONQ-UHFFFAOYSA-N	912.849	3.895	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1	222847259	WVWCCVBXRKXJQM-HSZRJFAPSA-N	537.682	3.979	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1	222849891	ILCZJMJQZLSBNQ-IBGZPJMESA-N	560.072	3.716	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccc(OC)c(S(=O)(=O)N5CCCC5)c4)cc32)cc1	222904847	PBDZWUOLVAWJAD-UHFFFAOYSA-N	535.622	3.944	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	223040365	UIYNXFJXUONVGJ-VWLOTQADSA-N	511.619	3.883	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223948029	XBHQBMMLPVFYGN-INIZCTEOSA-N	544.899	3.812	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225162988	NNVBHVRFAKXBDU-QZTJIDSGSA-N	520.051	3.597	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	225396617	RYVUPIDOVJSBBQ-SFHVURJKSA-N	518.010	3.838	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225402108	WEKBBMCAMASZDO-JOCHJYFZSA-N	524.083	3.757	0	40	KHAB	
CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H]([C@@H]5C4=O)[C@@H]4C[C@H]64)c3)CC2=O)cc1	226403977	JUSRNNUNIFANQZ-AFMDBVINSA-N	512.562	3.601	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)cc1	229963261	ZQYUWZJPEHNUIP-BPXGVECKSA-N	536.540	3.810	0	40	KHAB	
CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CN2CCCCCC2=O)CC[C@@H]1Oc1ccc(F)cc1	257291710	QIHLLBANSFDSOJ-OZXSUGGESA-N	509.622	3.873	0	40	KHAB	
CCc1ccc(N(CCCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260758827	MZAYQIKGTGHZPF-GOSISDBHSA-N	538.508	3.721	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260916217	GGEPUAOQSDWXAT-REWPJTCUSA-N	533.691	3.500	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	261041602	YQTGXVVSUQRRAE-MOPGFXCFSA-N	538.508	3.590	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C	408594714	AHCAZOYCQJRVRG-QFIPXVFZSA-N	525.631	3.951	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccc(C)cc2)cc1OC	408619432	MMNQSZKLNFVPNY-JOCHJYFZSA-N	567.664	3.755	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccccc1	408622306	POUMGYCXCQOFRV-UHFFFAOYSA-N	512.584	3.628	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1	408679065	IBSYAUUZGYCKAJ-UHFFFAOYSA-N	528.096	3.551	0	40	KHAB	
COc1ccc(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)cc1C(=O)N1CCOCC1	408693388	RODUTDNXRKACSV-UHFFFAOYSA-N	519.472	3.686	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(I)c1O	409207501	VJDYQEHWZGUSGX-GIJQJNRQSA-N	582.372	3.842	0	40	KHAB	
C[C@H](NS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccccc1	409242851	PIUCETKTTVFHGB-QFIPXVFZSA-N	535.666	3.732	0	40	KHAB	
CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3nnn(-c4ccc(F)cc4)c3C)CCO2)C1=O	643555765	BKGACDCLSLAPHF-LJAQVGFWSA-N	535.620	3.580	0	40	KHAB	
Cc1ccc(OCCNC(=O)[C@@H]2CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)COc3ccccc3C(=O)N2)c(C)c1	643579266	ZGQQXHAHCALWGW-MYKRZTLLSA-N	608.780	3.784	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OCC)c3O)c(=O)n2[C@H]1c1ccc(OC)cc1	687912	CTXGXADZYAMSRC-PZDOZLBDSA-N	573.465	3.674	0	40	KHAB	
Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	891234	QLRPONMADAFJII-UHFFFAOYSA-N	508.644	3.529	0	40	KHAB	
COc1cc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)[nH]c2cc1OC	918995	HIOIUNVNKLSSGU-GOSISDBHSA-N	526.533	3.934	0	40	KHAB	
COc1ccc(C(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1	6141958	ZGYGBUOLVSENHU-LJQANCHMSA-N	549.605	3.722	0	40	KHAB	
CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(O)cc2)cc1	6190811	WQOSEYFAHSJDGB-NRFANRHFSA-N	509.632	3.956	0	40	KHAB	
COCCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)nc2ccccc2c1=O	6905316	IHEIEUWMDRLFSB-UHFFFAOYSA-N	508.556	3.628	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1	12483686	NXJDSJQFGYRROZ-SANMLTNESA-N	515.522	3.730	0	40	KHAB	
CCOc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1	12489960	XJTVJNBXQIVEID-JYFHCDHNSA-N	521.639	3.946	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c2)C[C@H](C)O1	12560891	OYWSXGLKXBQTRJ-IRXDYDNUSA-N	527.565	3.592	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1ccc(C)cc1	12702206	WMCJJUVHNDYQCM-JOCHJYFZSA-N	507.616	3.588	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccccc1F)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	12713551	GDLSKLGARFLAFG-SANMLTNESA-N	517.561	3.984	0	40	KHAB	
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1	13497050	WVDQUZPHLRITBI-UHFFFAOYSA-N	519.689	3.823	0	40	KHAB	
COc1ccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC	13668539	ZZKJFFFBJQGQJX-UHFFFAOYSA-N	503.665	3.590	0	40	KHAB	
O=C([C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)N1CCN(Cc2ccccc2)CC1	26110089	MRZORMZHDJOJMR-NRFANRHFSA-N	510.487	3.880	0	40	KHAB	
C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1cc(S(=O)(=O)N3CCCCCC3)ccc1OCC(F)(F)F)CS2	38140432	SKNRTCJNBODPHZ-UTKZUKDTSA-N	535.610	3.585	0	40	KHAB	
COc1ccc(NC(=O)c2ccc(CN3CCCc4ccccc43)cc2)cc1S(=O)(=O)N1CCOCC1	44880477	XEGAPMMTALEJRW-UHFFFAOYSA-N	521.639	3.921	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3OC)CC2)cc1Cl	59929527	OKXJISFKHQCIJS-HSZRJFAPSA-N	544.073	3.596	0	40	KHAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C(=O)N[C@H](C)c2ccccc2)C(C)C)CC1	70691862	XOMFYQPMWQQPMN-FGCOXFRFSA-N	562.777	3.890	0	40	KHAB	biogenic
CCCOC(=O)CNc1nn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=S)[nH]c1=O	79183249	RVVDXQKCGASQPS-SNJIXJEUSA-N	688.715	3.872	0	40	KHAB	
CSc1ccc(/C=C2\SC(=O)N(CCNC(=O)CN3C(=O)N[C@@]4(C[C@H](C)CC(C)(C)C4)C3=O)C2=O)cc1	97980391	ZASNELPSJGBOBT-HKSAWVGDSA-N	544.699	3.698	0	40	KHAB	
O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccc(OC(F)F)cc4)C[C@H]3c3ccccc3)[C@@H]2C(=O)N1c1ccccc1	98046005	DDNBIKIMHZHHII-HVCNVCAESA-N	544.518	3.959	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](c2ccc(C)o2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1	100324729	TUAKAUUFUNDTSM-QHCPKHFHSA-N	533.610	3.747	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccc(OC)c2OC)cc1	100337063	FXGSXTINNZYVFZ-SKCUWOTOSA-N	559.623	3.527	0	40	KHAB	
CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc(I)c2)CC1	100389260	MCRZDUVOJBRLCU-UHFFFAOYSA-N	536.439	3.723	0	40	KHAB	
O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O)NCCc1ccccc1	101331260	KVZCKUPXKBUELH-UHFFFAOYSA-N	533.028	3.985	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2ccc(C)cc2)cc1Br	113933748	BOWJBWQABQZGNN-UHFFFAOYSA-N	532.416	3.699	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccc(Cl)cc2)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	222778886	QIWPCJXHAIRKKK-HSZRJFAPSA-N	630.163	3.525	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1	222782768	ZAFDGTKQXGGFOG-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222960879	XVPZCHKSQXALPE-OAQYLSRUSA-N	513.582	3.805	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223398232	UDQGOLVFNVDMGG-MHZLTWQESA-N	553.681	3.594	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223464047	BOEWOTYDSMOMRZ-OAQYLSRUSA-N	533.691	3.584	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C(=O)NCCCOC)c2ccccc2)cc1	223517999	ATYSPTVTXMFZFX-PMERELPUSA-N	581.735	3.849	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223686379	VNOLCODXLKIIPK-DEOSSOPVSA-N	545.702	3.994	0	40	KHAB	
C[C@H](NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	223843748	VJCCSMPCQLCPBC-RBUKOAKNSA-N	516.641	3.914	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1	224113214	DDVSTVGMJILYAU-SFHVURJKSA-N	538.508	3.710	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224145702	RNGMRRANQCMJFK-KRWDZBQOSA-N	571.513	3.533	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224186048	RANMBRIOSOAQCU-IBGZPJMESA-N	538.508	3.713	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1	224203541	OTTXKPBFNYERFK-UHFFFAOYSA-N	586.519	3.634	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	224550764	OXVLIOYPCCLQSL-RUZDIDTESA-N	517.692	3.747	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225630467	BZUQWKFFSCUPOE-WZONZLPQSA-N	541.089	3.814	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1	225746970	NXWNGLBPKAQPKI-UHFFFAOYSA-N	559.691	3.705	0	40	KHAB	
Cc1n[nH]c(SCCNC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)n1	226030127	HVDMBXBYCBNCDD-UHFFFAOYSA-N	514.460	3.519	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2cc(C)ccc2OC)c1	226057885	RWQNAMVTDYDZNQ-UHFFFAOYSA-N	582.100	3.716	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC[C@H]1CCCO1)Cc1ccccc1	260719660	LHCXNSUANUXQND-FQLXRVMXSA-N	581.710	3.523	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1	261072931	PYGZZZMLKYKURB-QGZVFWFLSA-N	584.533	3.564	0	40	KHAB	
Cc1cc(N(CC(=O)Nc2ccccc2C(=O)N2CCCCC2)S(C)(=O)=O)ccc1Br	408631065	ZNYPQIQMLWMCGP-UHFFFAOYSA-N	508.438	3.788	0	40	KHAB	
COc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H](CC(N)=O)N2C(=O)[C@@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1	408649445	DMCHCGUTAZESSE-CRKRWFNESA-N	621.473	3.647	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OCC	408739229	UJVDMZJIULOGBA-FCYPAOMHSA-N	536.650	3.994	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(c1ccccc1)N=2	408988825	SJQCAIOPGZLEEC-KMYVYOQISA-N	628.703	3.895	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OCC)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409092508	WNYDWEINXRIEDA-XOYGFPHKSA-N	587.492	3.977	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(C)cc2C)ccc1OC(C)=O	409376922	BXSNVJBCTWHCDN-IZLXSDGUSA-N	637.594	3.646	0	40	KHAB	
O=C(O[C@H](C(=O)Nc1ccc(Br)cc1)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1	409388230	SWRCISRWNWFQCK-VQTJNVASSA-N	512.312	3.923	0	40	KHAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(C5CCCC5)ccc41)CC[C@@H]3O)N(Cc1ccsc1)C2	514287473	FFIUUROQDOTVFJ-WKRKAGLOSA-N	553.725	3.586	0	40	KHAB	
CCOc1ccc(CNC(=O)[C@@H]2CCC(=O)NCCCCCOc3ccc(Cl)cc3C(=O)N2)cc1	643570984	PNQXAGKTPWVUIZ-QFIPXVFZSA-N	502.011	3.613	0	40	KHAB	
O=C(CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1cccc(C(F)(F)F)c1	2037879534	BXVBWYVUEKAPGM-HHHXNRCGSA-N	544.574	3.611	0	40	KHAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)/C=C/c1cn(-c3ccccc3)nc1-c1cccs1)C2=O	3430974	LTZAADLCPQCVPC-MDZDMXLPSA-N	533.610	3.689	0	40	KHAB	
CCSC1=NC2(CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)N=C1c1ccc(OC)cc1	9300179	PYVMNCAIGZRQGW-UHFFFAOYSA-N	503.646	3.848	0	40	KHAB	
COC(=O)COc1ccc(S(=O)(=O)N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1	12417630	OOVCYEQDGURSDJ-AREMUKBSSA-N	515.031	3.988	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)cc2)cc1	12481466	YWHGJFYJHZDQDV-ABYGYWHVSA-N	527.625	3.814	0	40	KHAB	
CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1OCC	12824175	LLDBSYQGNKZIFO-UHFFFAOYSA-N	517.648	3.678	0	40	KHAB	
Cc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1	19941489	FTSNAZMVRZUBAY-MUUNZHRXSA-N	523.616	3.918	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)N1CCC(C)CC1	26118661	OBPSGUGTSICJPU-UHFFFAOYSA-N	514.673	3.879	0	40	KHAB	
COCCNC(=O)c1ccc(Cn2c(SCC(=O)Nc3ccccc3)nc3ccccc3c2=O)cc1	33058696	RWHGACMSTWZIND-UHFFFAOYSA-N	502.596	3.552	0	40	KHAB	
CCOC(=O)CCc1c(C)c2ccc(OCC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C(=O)OC)cc2oc1=O	70701558	OMXCSPXQMJAXPS-VWLOTQADSA-N	546.576	3.584	0	40	KHAB	biogenic
CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](CC(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712298	WYTBNTYMOWVVMI-RXWXGCHASA-N	532.600	3.969	0	40	KHAB	biogenic
O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)sc2cc(O)ccc12	82136646	VHXYPEXOSLGZKH-FJMCWGSISA-N	649.718	3.641	0	40	KHAB	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	85540195	FPBKIOZMKHHNLL-CBUZSSJJSA-N	743.976	3.671	0	40	KHAB	in-man
Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3C)cc2)no1	98046285	XUPYVVXUJRAITI-UHFFFAOYSA-N	539.433	3.747	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccccc2F)C(=O)Cn2nnc(-c3ccccc3F)n2)cc1	100290543	APDRBMBVDIOAKS-FIPFOOKPSA-N	560.605	3.992	0	40	KHAB	
CC(C)(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]45)[C@@H]32)cc1	100922860	BEBVCKBJFBLMJS-CBAVKNIESA-N	512.653	3.682	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(Br)cc3)c2=O)c1	101309946	JPUIKUHTWUJHFK-UHFFFAOYSA-N	547.427	3.876	0	40	KHAB	
CCCCn1c(CCC(=O)OCC(=O)Nc2cc(Cl)ccc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	103061048	PBXLLXBBGCGFEI-UHFFFAOYSA-N	577.103	3.934	0	40	KHAB	
CCOc1c(I)cc(/C=C2\SC(=O)NC2=O)cc1I	106692273	UEIFSEMILBGLEJ-UITAMQMPSA-N	501.083	3.618	0	40	KHAB	
Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1C	215906217	VQZGTDANIRMDKB-UHFFFAOYSA-N	537.623	3.947	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)c(C)c2)cc1	222809347	MUAYZDBRVRQXJG-UHFFFAOYSA-N	561.682	3.771	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222810678	UNZBJEMNCHXDNE-IBGZPJMESA-N	520.095	3.903	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccncc1)Cc1ccccc1	223011791	HTFOBSDMYHSMNT-PMERELPUSA-N	570.715	3.800	0	40	KHAB	
CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223108953	RVIKPORCKYHJSF-UHFFFAOYSA-N	543.390	3.982	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223220687	INKSGXWAXXEESG-QZTJIDSGSA-N	584.533	3.564	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223221456	MIHMWJJJVYPRMT-DLBZAZTESA-N	542.471	3.686	0	40	KHAB	
CNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223324689	FGGSIJIFOYCEBY-HHHXNRCGSA-N	505.640	3.576	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223365247	UDEKSNTWDSXHGO-IBGZPJMESA-N	520.866	3.821	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223376738	NLRBFNFNYATVAG-NRFANRHFSA-N	512.047	3.967	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cc(C)ccc3C)Oc3ccc(C)cc32)cc1	224027230	JYXQGUFNWVVXMG-SANMLTNESA-N	510.612	3.772	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224107215	OVNBELRHOUVFAE-LJQANCHMSA-N	509.619	3.701	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224318678	LUXHHIQMRVSHEG-JOCHJYFZSA-N	532.062	3.741	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1	224648525	YGHRIRZLMCDTRF-NRFANRHFSA-N	541.645	3.972	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224686719	AVTOTGRMNOJTPS-NRFANRHFSA-N	515.676	3.636	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224843984	JPCHWGFSRIDJMD-IBGZPJMESA-N	552.093	3.601	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224935966	BYWHMQLHUIOFCH-MRXNPFEDSA-N	547.480	3.689	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	225057528	ZHMMTSIGEUWXPC-QFIPXVFZSA-N	583.682	3.778	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225264897	GDLGTYPDSGATGO-JOCHJYFZSA-N	512.047	3.887	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225309318	LIOATQMDWSNWFI-RUZDIDTESA-N	575.728	3.735	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	225374711	URANYUTUNCDNMG-FCHUYYIVSA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225395279	JPMHLXCANPLGOE-GOSISDBHSA-N	578.062	3.855	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	225555861	GIRFJVZXZGIGAL-HHHXNRCGSA-N	521.683	3.764	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225604027	GUPQORLLDPUZOC-FDDCHVKYSA-N	541.089	3.814	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1S(=O)(=O)N1CCN(C)CC1	225807024	SUYNHVYTOFBGEI-UHFFFAOYSA-N	607.179	3.810	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cc([N+](=O)[O-])ccc3OCc3ccc(F)cc3)c3sc(=O)[nH]c3S[C@@H]12	245241529	IAPBVDXSXREIHB-AQUXAIOASA-N	611.629	3.621	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260804345	RJHZSCGPFOENPV-GOSISDBHSA-N	522.067	3.591	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	261011709	SLQPZRYTOMUSFM-GOSISDBHSA-N	594.528	3.810	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408759429	DVQJQKSWFAZMHS-QFDNUGPTSA-N	542.613	3.658	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1cccc(OC)c1	408994046	FJJRUUBRBMXBCW-FBRKSOCZSA-N	554.624	3.715	0	40	KHAB	
COC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1Br	409020488	PUZKPZGPVXJGPD-OQLLNIDSSA-N	510.138	3.861	0	40	KHAB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)Nc1ccccc1)=C(C)N=2	409022688	PJQRZZKIKNNBAE-HEBUSKTMSA-N	547.640	3.865	0	40	KHAB	
COc1ccc(N(CC(=O)NCCSCc2c(Cl)cccc2Cl)S(C)(=O)=O)c(OC)c1	409028383	MPXMEVODVXXCHL-UHFFFAOYSA-N	507.461	3.826	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OC)cc4C)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409113912	OSDSKIRWDYGUOX-LXYLXTGBSA-N	586.622	3.882	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(I)c1OCC(=O)Nc1ccccc1	409131099	JQKNYCIIVPZJCZ-LICLKQGHSA-N	582.372	3.828	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC)S(=O)(=O)c1ccc(C)cc1	409252965	FOKUHPGATHGSPK-UHFFFAOYSA-N	540.594	3.801	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@H]1c1cccc(OC)c1	409276895	XSGJPDTVMCJJMD-YHHBSCGTSA-N	521.639	3.636	0	40	KHAB	
COc1ccc(OC)c(NC(=O)[C@@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)c1	409377547	IGQKECLRSHOXQQ-BJKOFHAPSA-N	521.522	3.795	0	40	KHAB	
O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	524729657	CJDGYPLYDVGTQX-FXZPAHAQSA-N	579.701	3.759	0	40	KHAB	biogenic
CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NC[C@H]1CCCO1	604404982	KNVZKGWWIHGVLS-AMFHTAKPSA-N	581.710	3.985	0	40	KHAB	biogenic
CN1CCOc2ccccc2C(=O)NCCCOc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CCC1=O	643569869	FJRUCLGUZLQOSV-PMERELPUSA-N	674.770	3.619	0	40	KHAB	
O=C(NCCO)c1cc[n+]2c(C(=O)Nc3cccc(C(F)(F)F)c3)c(S)n(-c3ccc(F)cc3)c2c1	3294517	KOHKFDIUOLVFAH-UHFFFAOYSA-O	519.500	3.637	0	40	KHAB	
COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1CCc1ccccc1	3349263	KQJBZMSFQSRDCR-UHFFFAOYSA-N	523.640	3.575	0	40	KHAB	
CC1=NN(C(=O)CSc2nnc(SCC(=O)N3N=C(C)C[C@@]3(O)c3ccccc3)s2)[C@](O)(c2ccccc2)C1	6003892	KXYIQDMDGXBJFM-CLJLJLNGSA-N	582.733	3.629	0	40	KHAB	
O=C(NCc1cccnc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)c1	6348536	YRHCGGQBDTVJDH-UHFFFAOYSA-N	536.013	3.791	0	40	KHAB	
COc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1	8686273	MPIVYELYHIUTIW-ZDUSSCGKSA-N	544.973	3.503	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)Nc2ccc(OC)cc2)cc1	8717855	PMWFJFQZEHERGF-UHFFFAOYSA-N	506.540	3.754	0	40	KHAB	
Cc1ccsc1[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	12480672	UFGRVLKBHIBHRD-MBSDFSHPSA-N	509.657	3.928	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1F)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21	12483312	LOJVTEBVPSFUQV-DWACAAAGSA-N	515.589	3.678	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cccc(C)c3[nH]c2=O)N2CCN(C3CCCCC3)CC2)cc1	19941543	YGAGHUFSHXFJQU-MUUNZHRXSA-N	527.673	3.920	0	40	KHAB	
O=C([C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)N1CCN(C/C=C/c2ccccc2)CC1	26113365	DXNCGDSNYNMFHD-CWBDRXANSA-N	517.651	3.642	0	40	KHAB	
CC(C)c1ccc(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)cc1	72332022	NBFXZQQLHWNVQX-UHFFFAOYSA-N	502.571	3.730	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2ccc(F)cc2)cc1	97985053	GZQZNVBZXNHFBY-UHFFFAOYSA-N	608.721	3.658	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc2ccccc12	100293688	JJCDCZFDIZCROE-CCXGIQIYSA-N	537.638	3.592	0	40	KHAB	
O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	101107684	OEVWPCVFUIXQRH-UHFFFAOYSA-N	525.428	3.935	0	40	KHAB	
COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C	101125878	OQJYFRXZUDHKGP-ZNZIZOMTSA-N	524.533	3.699	0	40	KHAB	
COc1cc2c(c3oc(=O)c(CC(=O)N4C[C@H]5C[C@H](C4)c4cccc(=O)n4C5)c(C)c13)CCC(C)(C)O2	103509817	BQHRRUPBEYDLOR-QZTJIDSGSA-N	504.583	3.564	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCC(=O)N1CCOCC1	106741477	HOPJHRWNZOFAIF-MTJSOVHGSA-N	520.966	3.962	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCCCc3nnc4ccccn34)c(=O)cc1[C@@H](NC(C)=O)CC2	108450122	FLNBKMHGUAZSPH-VWLOTQADSA-N	628.730	3.847	0	40	KHAB	biogenic
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)C1	222548965	ONVPNSFXILOSJL-KCWPFWIISA-N	563.676	3.515	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222562254	HHXRSYOPBTUGFI-SFHVURJKSA-N	578.062	3.855	0	40	KHAB	
C[C@@H](C(=O)NCc1ccccn1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222722225	GJJSIIHGAZQHEB-QHCPKHFHSA-N	534.682	3.532	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223007794	URBPQTGCCZYJNS-INIZCTEOSA-N	572.511	3.863	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223099348	XMRLQSAJPUDDFB-HHHXNRCGSA-N	521.683	3.791	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	223168909	HARPTXVKOVXELP-HXUWFJFHSA-N	500.448	3.621	0	40	KHAB	
CC(C)CNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223297155	KGTVSJCENXHDOS-MUUNZHRXSA-N	521.683	3.991	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223484905	RJFSBAMIXAAFDP-SANMLTNESA-N	541.645	3.626	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	223620755	FEUXVXKKBOVXTI-XMMPIXPASA-N	517.692	3.964	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	223778405	VTIHFBWKPOFGPS-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
Cc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1C	223942221	PMHZPKDIIGLMMI-UHFFFAOYSA-N	509.466	3.803	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1	224055669	XBYXFORGJYKKPR-QHCPKHFHSA-N	537.682	3.877	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224148686	SIRBFYYMEUHPBJ-HSZRJFAPSA-N	506.068	3.827	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224504399	PZGKUJCDEVWYGD-OAQYLSRUSA-N	505.656	3.604	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224596630	GEZORNMGHIZLJO-GDLZYMKVSA-N	579.719	3.830	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224824138	LNDTYMDXXDLJHX-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225401005	MUQDVCCRBHXIPW-XZOQPEGZSA-N	595.718	3.994	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225519278	IADZAXZOXYMSTI-HHHXNRCGSA-N	537.682	3.628	0	40	KHAB	
Cc1n[nH]c(SCCNC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)n1	226034289	KSRMSNINCUEBPB-UHFFFAOYSA-N	558.911	3.628	0	40	KHAB	
CCc1cccc2c1NC(=O)[C@@]21N[C@H](Cc2c[nH]c3ccccc23)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	229666029	UUTVXPBLASTPMZ-SQZFZZOSSA-N	548.599	3.669	0	40	KHAB	
CCc1noc(C)c1C(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)CC1	257228191	FSTIAGRVFLUFOR-UHFFFAOYSA-N	503.043	3.664	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260813254	VFFFWBNCHKLQRO-LJQANCHMSA-N	521.655	3.713	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260844688	CDQBIFMHTXYCCH-MUUNZHRXSA-N	551.709	3.934	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260865997	AKPZAMCUKUAESD-CVDCTZTESA-N	549.665	3.823	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cc(C)ccc3C)Oc3cc(C)ccc32)cc1	260886185	GKQWIBHFXBNKFR-AREMUKBSSA-N	510.612	3.772	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260989253	PQVZFZMOPZLHII-RDGATRHJSA-N	546.734	3.647	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	261041594	YQSIEPXPHRBDQF-OFVILXPXSA-N	517.692	3.964	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl	408618352	FUEFBNXXJKCFBX-UHFFFAOYSA-N	514.987	3.891	0	40	KHAB	
O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)NCCCN1CCOCC1	408626011	XYSJFPGNKKMKQI-UHFFFAOYSA-N	579.344	3.785	0	40	KHAB	
CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)cc1	408660688	VBQQJQQIXPCRAN-QGZVFWFLSA-N	517.376	3.859	0	40	KHAB	
COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(c4ccc(OC)cc4OC)C3)cc2)c1	408662280	XPJNVXNAACBPPH-HXUWFJFHSA-N	533.533	3.711	0	40	KHAB	
O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1	408695436	UUVBQQMUYLWVPY-UHFFFAOYSA-N	505.640	3.840	0	40	KHAB	
C[C@@H](C(=O)NCCSCc1ccc(Cl)c(Cl)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408703131	DTJBPPZCBUKLRL-AWEZNQCLSA-N	519.472	3.969	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC	408778563	HGWJSILDMXFBDI-KOBOZNMDSA-N	613.692	3.833	0	40	KHAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n21	408957150	SIXDGSYXKOWOIZ-DKOMQPSQSA-N	617.518	3.984	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(Cl)ccc1Cl	409025936	AXCRYJJGHJFPPM-UHFFFAOYSA-N	520.460	3.573	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409084511	POBPCUQUYSVVTL-LYRGBEMXSA-N	587.492	3.977	0	40	KHAB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1	409412081	QWRKWWDRNOVYPV-UHFFFAOYSA-N	526.011	3.993	0	40	KHAB	
CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C(=O)Cc1ccccc1)CC2=O	514287535	JBSGZLGCRPLXLQ-NASYQJRXSA-N	517.670	3.930	0	40	KHAB	
COc1ccc(Cc2nnc3n(CCC(C)C)c4c(=O)n(Cc5ccccc5Cl)c(=O)n(C)c4n23)cc1	618255877	AXYHTLULUXTRQW-UHFFFAOYSA-N	521.021	3.892	0	40	KHAB	
Cc1ccccc1OCCN(C)C(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc2ccccc2C(=O)N1	1615086570	AQDAFSIRIBLONL-PKXQUSJVSA-N	608.780	3.817	0	40	KHAB	
O=C(OCc1nc2ccccc2s1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1	3400546	BVYPPQGRKHKRAU-UHFFFAOYSA-N	501.630	3.665	0	40	KHAB	
CCOc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccncc1	6134447	DMVIMGGCDWPISD-XMMPIXPASA-N	517.590	3.724	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	6488918	LDLHTPJSBJQPJY-ZAFGODJCSA-N	517.390	3.834	0	40	KHAB	
COCCCn1c(SCC(=O)Nc2cccc(I)c2)nc2ccccc2c1=O	6904686	TTXMHXIXDFTGJJ-UHFFFAOYSA-N	509.369	3.768	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccco1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21	12482126	LONNFORFPOPEAA-KBMIEXCESA-N	507.978	3.743	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	12483189	FQMPVHGWGSQFFA-KDYSTLNUSA-N	519.552	3.775	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccco2)cc1OC	13031444	YHCKPZMIDBMDSJ-AREMUKBSSA-N	505.575	3.978	0	40	KHAB	
O=C1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1	22797034	JALSWMOMPNKHAI-NDEPHWFRSA-N	522.649	3.848	0	40	KHAB	
COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)Nc3cccc(C)c3C)cc2)N2CCOCC2)cc1	33026077	BOYJRZOAUUCRBE-MHZLTWQESA-N	523.655	3.916	0	40	KHAB	
CSCC[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@]4(O)C(C)=O)[C@@]2(C)CC1)C(=O)O	36369752	NDTASAZCTGYCNE-PIVDAKMFSA-N	534.719	3.964	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O	44850258	ROUTXKOKAQHOLE-QFIPXVFZSA-N	516.645	3.683	0	40	KHAB	
CCc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NC3CCCCC3)c(=O)c3ccccc32)c1	45898499	KQQAGCFCPWCBNG-UHFFFAOYSA-N	504.631	3.984	0	40	KHAB	
CC(C)C[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12	100164693	MQORFJWRNILJKM-NRCOVMQDSA-N	548.643	3.642	0	40	KHAB	
O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1	100285780	BVOFBWJBLYPPQN-GDLZYMKVSA-N	622.773	3.737	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1	100335473	JYFSQAHEXDLMEN-VIZCGCQYSA-N	570.650	3.858	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1ccc(-n2cnnn2)c(OC)c1	100356472	DSFQFXGMABJKGM-MUUNZHRXSA-N	583.653	3.504	0	40	KHAB	
O=C(Nc1nc2ccccc2n1CCN1CCOCC1)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Br)n1)(C3)C2	100903148	HCFJPQOJYUWWNB-UFINEARASA-N	554.493	3.657	0	40	KHAB	
O=C(O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NC1CCC(CC2CCC(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)CC2)CC1	100949230	FBWMFNAPIRDKSF-RFLICTTFSA-N	538.685	3.772	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)cc1	104539057	ZLKHZAAHZXWPPN-UHFFFAOYSA-N	556.681	3.917	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@@H]1c1ccccc1	105500486	GTAKQOWOCIROQQ-QKSFETHESA-N	528.586	3.845	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl	216304612	QDYYBJAPEVWULI-UHFFFAOYSA-N	521.020	3.573	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222468297	MTXVYQJOVKKZHQ-GAJHUEQPSA-N	542.073	3.976	0	40	KHAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)cc(OC)c1OC	222775111	PLHJHBKWYRAPQK-UHFFFAOYSA-N	528.627	3.537	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222892801	QQMVKDVJVGVYMF-VWLOTQADSA-N	533.691	3.582	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223170745	SVPLPEVUJWUGQX-XIFFEERXSA-N	650.817	3.631	0	40	KHAB	
O=C(NCCCO)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223396512	XCRSCVJPUFUXDC-GDLZYMKVSA-N	584.138	3.982	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223437747	VKNRNGDRNRTJDD-AREMUKBSSA-N	583.682	3.877	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223735421	JWVJTBMKTAGWBU-NLFFAJNJSA-N	551.640	3.525	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223838225	ZNUMOOJPARHPKN-SFHVURJKSA-N	512.047	3.969	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224046432	MTYOHPCRKXVEMO-MRXNPFEDSA-N	514.475	3.946	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	224577492	DQSSIGWAMCPXDA-AREMUKBSSA-N	541.645	3.973	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224587441	IZILLHNAGOSJQO-SANMLTNESA-N	543.686	3.530	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224650928	ADTYUSCLVDBUIK-JOCHJYFZSA-N	613.733	3.860	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225372904	JQFQWVUXVPKNDE-NHCUHLMSSA-N	517.692	3.917	0	40	KHAB	
Cc1ccc(C)c(N(Cc2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)S(C)(=O)=O)c1	225416244	CRYGQZQXAXTOLF-UHFFFAOYSA-N	535.666	3.956	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3cccc(Oc4ccccc4)c3)c3sc(=O)[nH]c3S[C@H]12	245225883	XYOJDILCFFZOTH-GQSCFXBNSA-N	534.615	3.787	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@@H]2SC(Nc3ccc(C)cc3C)=C(C(=O)N[C@H](C)COC)C2=N)c1	245237020	BXVOMTKLGQDGTR-KBMIEXCESA-N	587.768	3.882	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260790064	LNTOASQWLNBGKO-HXUWFJFHSA-N	533.666	3.857	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260907272	BWYQTOHQWVQTOH-LJQANCHMSA-N	538.508	3.713	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260922029	GSOLEHBSIXQUOA-UGKGYDQZSA-N	538.110	3.879	0	40	KHAB	
CCc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260931945	WYESURZFUWNSPQ-JOCHJYFZSA-N	501.693	3.985	0	40	KHAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc(C(=O)OC)c1	408584374	OWDJYOFAHNLOJM-UHFFFAOYSA-N	532.958	3.732	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1	408689372	YRKCROHWISUYMJ-XZUXRINTSA-N	504.539	3.584	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1C(=O)N1CCCCC1	408693052	CXNMUXFEXKHVSK-UHFFFAOYSA-N	500.358	3.727	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3OC)cc2)cc1	408702702	NSORPBKDFCMCNJ-UHFFFAOYSA-N	559.666	3.932	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(O)c(I)c3)c2=O)=N1	409036802	BPEBSLTVUDXPRN-XGHXRCDJSA-N	672.282	3.713	0	40	KHAB	
CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(O)c(OC)c3)C2=O)ccc1Cl	409158150	XLTVNLUEKXYCHP-GIJQJNRQSA-N	520.947	3.915	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O)Nc1cccc(C(=O)O)c1	409197727	NJSNXEIFMWXNJK-KWMZMRFFSA-N	531.362	3.722	0	40	KHAB	
Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)Nc1ccc(I)cc1	409367065	CKESAHUMEBPAKR-UHFFFAOYSA-N	502.374	3.551	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(F)c(Cl)c1	409411179	FDWSDNPPCWTTJO-UHFFFAOYSA-N	511.984	3.685	0	40	KHAB	
CC(C)c1nc2ccc(C(=O)N[C@@H]3C[C@@H](Oc4ccccc4)[C@H](O)[C@H]3N(C)CCc3ccccn3)cc2[nH]1	585267186	GONFYYAOVYWIBN-VIJSPRBVSA-N	513.642	3.935	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	669778	CUDLWNCARKFNOQ-RISWYLRJSA-N	552.649	3.613	0	40	KHAB	
COC(=O)c1ccccc1S(=O)(=O)N(CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O	918424	CQTAKKGDXURUFD-UHFFFAOYSA-N	506.580	3.757	0	40	KHAB	
Cc1c(NC(=O)CCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)c(=O)n(-c2ccccc2)n1C	3655006	WTOXYXIFYKAUBS-UHFFFAOYSA-N	551.572	3.824	0	40	KHAB	
COc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccc(O)cc2)c1	6074577	SUAJSRKJPBWXDT-RUZDIDTESA-N	532.576	3.883	0	40	KHAB	
CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(OC)cc2)n1	6089389	PGHJOSZXMAPOLY-UHFFFAOYSA-N	510.601	3.631	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	8451475	RAZOAMCZKZXOAB-JFOJXTJISA-N	637.494	3.594	0	40	KHAB	
Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)NCC(=O)O)C(=O)N32)cc1	8790412	AAHFTDQOFKQOHX-JYFHCDHNSA-N	508.534	3.774	0	40	KHAB	biogenic
O=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1	12137258	TXTNXBQYMCCLRK-UHFFFAOYSA-N	525.652	3.544	0	40	KHAB	
CCOC(=O)C1=C(CSc2ncnc3c2cnn3-c2ccc(F)cc2)NC(=O)N[C@H]1c1ccccc1	15623606	OAOMMDSPEDNQGF-NRFANRHFSA-N	504.547	3.918	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3cccs3)C[C@@H]3CCCO3)cc2c1	20082243	NQHIVDQNKZEZHE-WATLYSKOSA-N	520.659	3.834	0	40	KHAB	
COc1ccc(OC[C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1	30755235	RNDKXHRRZKEHFJ-KRWDZBQOSA-N	525.465	3.583	0	40	KHAB	
CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2OC)c1	32721182	INSNPKVHTCLVBG-UHFFFAOYSA-N	501.630	3.644	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OCC(=O)O)c4)c(=O)n32)cc1	58993301	PGJHPHPFFIQELK-DBLMTGOPSA-N	569.639	3.736	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	60028667	KRHRNAGKPWSTBM-UHFFFAOYSA-N	584.558	3.804	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O	70705832	YCGSGWVEFHDMJF-ROPNYJAFSA-N	554.990	3.776	0	40	KHAB	biogenic
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1OC	100309455	MOCKNNZOVNOXAN-XMMPIXPASA-N	551.669	3.905	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(CCc3ccc(OC)c(OC)c3)Cc3nnnn3Cc3ccco3)cc2c1	100373523	XNSKTFVFWSGJRH-UHFFFAOYSA-N	544.612	3.817	0	40	KHAB	
CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)[C@H]1CCS(=O)(=O)C1	103083436	OFWFWEUHRCMWQM-DNKLCNGGSA-N	510.637	3.976	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1	215899302	OCKFEOGBJMHXDD-UHFFFAOYSA-N	564.085	3.967	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222745769	WWFDCZANCJSYOW-SANMLTNESA-N	565.667	3.773	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC)c2ccc(C)cc2)cc1	222894058	CAZUCJFTWRYBPN-QHCPKHFHSA-N	537.682	3.795	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	223072548	LNEAPODEHPNGCC-GOSISDBHSA-N	538.508	3.892	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223123123	DMJJBAHDBANVJA-IBGZPJMESA-N	519.973	3.678	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223286464	QEYWJZHLZOEECW-QFIPXVFZSA-N	533.691	3.500	0	40	KHAB	
O=C(NCc1ccncc1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223439914	UDPGGGHMNBBKQD-JGCGQSQUSA-N	632.714	3.707	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223810025	JKEGJPKADMCAIH-IBGZPJMESA-N	536.094	3.899	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223925917	SATADYSVQVUJEW-LJQANCHMSA-N	538.508	3.793	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224089719	FAYSAWYAUFQQJT-KRWDZBQOSA-N	514.475	3.949	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224298835	BQOGJGGYBPFAIW-QHCPKHFHSA-N	566.120	3.989	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224315177	BDUQRBXKECCLOM-FUPPJEDESA-N	500.039	3.847	0	40	KHAB	
COc1ccc(S(=O)(=O)NCc2cccc(CN3CCCCC3)c2)cc1I	224664813	NPWLZQWGAZPUHK-UHFFFAOYSA-N	500.402	3.764	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224789006	XIPRPHJKKRUKCP-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccccc4)c4cc(C)ccc4O3)ccc21	225109357	QPCKXYPBDFUJME-JOCHJYFZSA-N	509.609	3.986	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225152354	AZIHSJXWCGDSRI-ZWKOTPCHSA-N	522.067	3.641	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	225390002	BVZIWOPHOSYBFA-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225673454	PSJNWWGNJXVKJJ-KRWDZBQOSA-N	514.475	3.803	0	40	KHAB	
O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(CC(=O)N2CCCC2)cc1	225997387	BYJWOJVVWNIGTR-UHFFFAOYSA-N	505.640	3.724	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)Cc2ccccc2)cc1C	226071579	QXDWIFLWQISPAS-UHFFFAOYSA-N	532.622	3.892	0	40	KHAB	
CCn1c(=O)oc2cc(NC(=O)CN3CCC[C@@]4(C3)CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](CC(C)C)CO4)ccc21	257276280	NTBVJALKPFJSMQ-QABMSTFYSA-N	584.739	3.832	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCC1	260773145	IGSXGKROZPURMZ-LJQANCHMSA-N	506.068	3.745	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1	408591101	ITWBQMTYQOYHJH-UHFFFAOYSA-N	514.556	3.617	0	40	KHAB	
CCc1nc(S/C(=C\c2cc(I)c(OC)c(I)c2)C(=O)O)n[nH]1	408631920	NFKLURWGXHTZKF-POHAHGRESA-N	557.151	3.803	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)cc1	408684233	OLQJTWJUFFECRN-WJNSRDFLSA-N	504.539	3.584	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccccc1C(F)(F)F	408690261	UQDJNGMKEZEQSC-QXUYJFJKSA-N	514.500	3.830	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408769209	LWQMPDXBDBALAE-WYLTYJJASA-N	645.528	3.902	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409036440	RHOBISPCGAHLCG-XMHSLYEBSA-N	761.644	3.852	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)ccc1O	409097135	MOUYHGWKBOFGMM-WLGHQHAYSA-N	526.058	3.861	0	40	KHAB	
CN1C(=O)/C(=C/c2cn(CC(=O)NCc3cccs3)c3ccc(Br)cc23)N(C)C1=S	409127731	FRWQRJZALNKOLV-LSCVHKIXSA-N	503.447	3.811	0	40	KHAB	
O=C(Cn1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2cc(Br)ccc21)NCc1cccs1	409141430	VESXYGKBXPHCGN-FBHDLOMBSA-N	603.520	3.677	0	40	KHAB	
COC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1I	409220878	HGEZGRDGXIAZED-RQZCQDPDSA-N	632.192	3.849	0	40	KHAB	
CC(C)[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)n1C	409354343	COWIMUUTLNRBAP-HSZRJFAPSA-N	571.103	3.799	0	40	KHAB	
COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(I)cc2)n1C	409365345	YMZIBIIABAHPPI-UHFFFAOYSA-N	510.357	3.738	0	40	KHAB	
CC(C)(C)OC(=O)NCCCN(CCCNC(=O)OC(C)(C)C)CCCN(CC(=O)O)C(=O)OC(C)(C)C	601014202	BHFFXILYFPVQEF-UHFFFAOYSA-N	546.706	3.830	0	40	KHAB	
C[C@@H]1NC(=O)C2(CCCCc3ccccc3OCCNC1=O)CCN(Cc1ccc(Cn3cccn3)cc1)CC2	643561191	BKJRBPAKUSJSMC-VWLOTQADSA-N	543.712	3.940	0	40	KHAB	
Cc1ncc(CN2CCC3(CC=CCOc4ccccc4C(=O)NC[C@@H](Cc4ccccc4)NC3=O)CC2)cn1	2037826435	WYEUHABPFSAURG-HHHXNRCGSA-N	539.680	3.863	0	40	KHAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)c(F)c3)C2)ccc1OCCCn1ccnc1C	2037949780	IAAKJLOPIBGKMU-SVBPBHIXSA-N	534.028	3.838	0	40	KHAB	
Cc1cc(O[C@@H](C)C(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3	2138360	LGRKDENWZSMPQI-OYHNWAKOSA-N	504.539	3.747	0	40	KHAB	biogenic
Nn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nnc1-c1ccc(OC(F)F)cc1	2664929	GNYWMDIFZWCTTG-UHFFFAOYSA-N	544.506	3.847	0	40	KHAB	
CCOc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)cc1	2687405	QULRZICYZBEBKA-UHFFFAOYSA-N	535.000	3.561	0	40	KHAB	
COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1	6409459	RZWNNCMZWNRQRJ-UHFFFAOYSA-N	550.618	3.970	0	40	KHAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1ccc(O)cc1	6860687	LUKCCXHRYOPVNO-JOCHJYFZSA-N	509.632	3.643	0	40	KHAB	
Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1	12421531	BTGJCKSOSSVPJL-UHFFFAOYSA-N	519.623	3.969	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12	12889229	DJHDQVLTJNRSES-XNHCRPTKSA-N	504.656	3.790	0	40	KHAB	biogenic
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](CCSC)N1C(=O)c2ccccc2C1=O	15913104	GTAKUDOXSIPAPS-NRFANRHFSA-N	527.643	3.677	0	40	KHAB	
Cc1cc(C)c(N(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)c(C)c1	17297554	TVRUCSBKQXVNJJ-OUTSHDOLSA-N	593.677	3.965	0	40	KHAB	
O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccccc2F)N1CCCN1CCOCC1	24334511	DZKZBSVFVDDSLG-NRFANRHFSA-N	501.352	3.962	0	40	KHAB	
COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2)C1=O	33454382	WHMFCZIUURZOLP-LICLKQGHSA-N	505.346	3.676	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(-n4ccnc4C)cc3)Oc3ccccc32)cc1	44885632	VTNAUHOBOHIEEI-AREMUKBSSA-N	502.596	3.762	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)Cc1nnnn1Cc1ccc(F)cc1)OCCO3	57640535	RARIIXACVUUVSM-UHFFFAOYSA-N	512.545	3.676	0	40	KHAB	
COc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)o2)cc(OC)c1OC	97963811	MZDYFNKSDSWHFL-UHFFFAOYSA-N	530.603	3.968	0	40	KHAB	
CCN1CCN(CC(=O)N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccc(Br)cc2)C(=O)C1=O	97987862	BQWJWYBEGYURIG-FQEVSTJZSA-N	562.262	3.580	0	40	KHAB	
COC(=O)COc1c(I)cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc1OC	98046114	GYLLSZFROYGFHK-HXUWFJFHSA-N	581.432	3.592	0	40	KHAB	
Cc1ccc([C@H](C(=O)NCc2ccccc2)N(CCc2ccccc2C)C(=O)c2snc(C(N)=O)c2N)o1	100284047	SEJPENFGYOJMIA-XMMPIXPASA-N	531.638	3.777	0	40	KHAB	
COc1ccc(OC)c([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)c1	100308257	NEUZVHWRXLWSKR-DEOSSOPVSA-N	551.669	3.987	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1OC	100308941	ARNWYCVLESQVAT-DEOSSOPVSA-N	551.669	3.987	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1OC	100309410	PLFUSJIAHCTSRN-QHCPKHFHSA-N	537.642	3.597	0	40	KHAB	
CCOC(=O)c1c(N2C(=O)[C@@H]3[C@H](Cc4ccccc4)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)sc2c1CCC2	101325757	JGIADVWTMSGSDA-IOHLZXCOSA-N	541.629	3.581	0	40	KHAB	
O=C(CSc1ncc2c(n1)-c1ccccc1N(Cc1ccccc1)S2(=O)=O)NCc1ccc2c(c1)OCO2	102451083	JYWPLDCNYJTPIL-UHFFFAOYSA-N	546.630	3.990	0	40	KHAB	
CCCOc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1OCCC	103056234	WCRRMMMTJYGVET-UHFFFAOYSA-N	554.621	3.938	0	40	KHAB	
O=C(COC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(Cl)cc1Cl	103066060	FRMNVFVJVFHTPH-UHFFFAOYSA-N	531.414	3.785	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)[C@]3(N[C@@H](C)[C@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]43)c3ccccc32)cc1	103130055	SHKVOZPHCCIAOL-AFWKRTLDSA-N	573.447	3.736	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	107702221	UHNAQZIAIJWNMD-ZSJKCPIUSA-N	552.649	3.698	0	40	KHAB	
COC(Cn1c(SCC(=O)O[C@H]2C[C@H](C)CC[C@@H]2C(C)C)nnc1-c1cccc(S(=O)(=O)N(C)C)c1)OC	108856560	WQMFYWCZWMKUEF-QIJUGHKUSA-N	568.762	3.910	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1	216450114	WUACNMCKYQZDGW-DEOSSOPVSA-N	535.607	3.897	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222476264	OKGKVTQITXHUQZ-OAQYLSRUSA-N	524.083	3.755	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222819205	RQDAIWJUODHGPJ-LJQANCHMSA-N	566.120	3.989	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	222940391	NDPYRHSJCKNSNG-OAQYLSRUSA-N	511.619	3.883	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223468259	APYRYYNIKUOEJB-HHHXNRCGSA-N	539.673	3.930	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](C(=O)NCCCOC(C)C)c2ccccc2)cc1	223509033	PRZPHOBMGWLVFI-MGBGTMOVSA-N	653.798	3.796	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(OC)c2)c2cccc(Cl)c2)cc1	223838110	LYZACTRJTLLSSM-UHFFFAOYSA-N	504.992	3.748	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223938571	KWEXAJFGFYCPML-AWEZNQCLSA-N	550.892	3.975	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	224011699	MDGFICQPEXNBPG-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	224014986	JMYDUTXCWYJLNF-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224350403	RERTWGXNRHDEHI-AREMUKBSSA-N	543.636	3.897	0	40	KHAB	
COc1cccc(OCCNC(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)c1	224565938	YBEPQVVYJCUZSZ-UHFFFAOYSA-N	517.401	3.829	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	224586710	KHNDKDQAWCMVGD-NDEPHWFRSA-N	551.709	3.936	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	225020216	VNGIWXOFVBTNJP-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)cc1NC(C)=O	225314055	ZWZWQUQEAQKFEX-ZEQRLZLVSA-N	502.604	3.547	0	40	KHAB	
C[C@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCOCC3)n2)C1	226000784	YRPXITLCCHDLGG-OYRHEFFESA-N	542.725	3.969	0	40	KHAB	
CCOC(=O)Cc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1	226053311	AEESXBHYFMHEHH-UHFFFAOYSA-N	524.639	3.981	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc32)cc1	226071826	UAFVIXXSGAPSPO-UHFFFAOYSA-N	519.623	3.938	0	40	KHAB	
O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	244950845	FNYXBTHZAZEDAZ-UHFFFAOYSA-N	601.751	3.987	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	260893538	LXFZXQWLDUQUCX-XMMPIXPASA-N	517.692	3.603	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	260999172	RIZSFCBULHGQPP-IFMALSPDSA-N	503.665	3.573	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	261035814	XZCSPIILRKTLNH-MSOLQXFVSA-N	554.507	3.556	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	261060360	NPMFPIZCVNDPIV-HOTGVXAUSA-N	516.010	3.716	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)S(C)(=O)=O)c1	408543003	BUFMXEBVGOZQDE-UHFFFAOYSA-N	536.031	3.748	0	40	KHAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2Cl)cc(C(=O)OC)c1	408584606	RXATUWUAEWANKJ-INIZCTEOSA-N	561.012	3.970	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccc(Cl)c(Cl)c1	408586120	AIWTUPFINNUJKH-UHFFFAOYSA-N	558.465	3.792	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2cc(C)ccc2OC)cc1	408595416	RSXWRASWQOWRCZ-UHFFFAOYSA-N	500.573	3.863	0	40	KHAB	
O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2F)CC1	408597377	VDMTVIUNNFDYRP-QHCPKHFHSA-N	546.462	3.827	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1	408638149	BLNDEBRWHIQWRV-OSOLHDCESA-N	502.954	3.856	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408770393	WZOFDKLAXPHBLU-VMOHIOPYSA-N	543.439	3.578	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1O	408975950	DDCVQBSFZPOPSU-FUFNRSNVSA-N	571.655	3.995	0	40	KHAB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3Br)c(=O)n21	409016625	QWIQLPANHNDTEV-KMBIYUNPSA-N	631.545	3.993	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1Br	409035926	QQZFRJXZECXZGL-OBVMJLIASA-N	585.476	3.503	0	40	KHAB	
COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1	409164242	FKHDQPMGXSDULS-YVLHZVERSA-N	505.346	3.676	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cn(Cc3cccc(C(=O)O)c3)c3ccccc23)C1=O	409226289	MSBDHTIYAYZWBE-OEAKJJBVSA-N	524.533	3.928	0	40	KHAB	
CC(C)C(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)COCC(=O)O)Cc3ccccc31)N2Cc1ccccc1	643578468	WHTLWAFIEAIPQB-FTJBHMTQSA-N	521.658	3.932	0	40	KHAB	
CCOc1ccc(CN(C2CC2)S(=O)(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1	934017	CFWIQCGPALNNAA-UHFFFAOYSA-N	500.642	3.917	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3cccc(OCC(=O)O)c3)c2=O)=N1	2049578	QVTNZDVTESHULI-OFCKJYIJSA-N	560.031	3.991	0	40	KHAB	
COc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)o2)cc(OC)c1OC	9412942	YDRAQEUTCMBKQP-HNNXBMFYSA-N	516.576	3.578	0	40	KHAB	
COc1ccc(C(=O)COC(=O)c2ccc(NC(=O)CCC(=O)OCC(=O)c3cccs3)cc2)cc1	9445917	QNYVUCBUJQQNKJ-UHFFFAOYSA-N	509.536	3.941	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N(C(C)C)C(C)C)c3ccccc23)cc1	10460921	FYQPBANRAVJIGZ-UHFFFAOYSA-N	512.632	3.658	0	40	KHAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(C)cc2)cc1	12479453	ZRCUKRWWIZEUKN-HSZRJFAPSA-N	523.659	3.687	0	40	KHAB	
COC(=O)c1c(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)sc2c1CCC2	12529078	GKOXDDMJBCAXFN-UHFFFAOYSA-N	502.614	3.533	0	40	KHAB	
O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccc(F)cc2)N1CCCN1CCOCC1	24334506	NHVDMSPEFYDPJY-OAQYLSRUSA-N	501.352	3.962	0	40	KHAB	
CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(C)ccc3OC)[nH]c2=O)cc1	46016378	HOAUSDWEOSUNQG-UHFFFAOYSA-N	501.630	3.993	0	40	KHAB	
COc1ccccc1CN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	70692318	JJKATDSZJFBADD-YKEGNUIGSA-N	541.007	3.993	0	40	KHAB	biogenic
C[C@@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)Nc2cccc(C(F)(F)F)c2)c1	71772484	QTTKJAJBDOGXKD-OAHLLOKOSA-N	508.522	3.617	0	40	KHAB	
Cc1ccc(S(=O)(=O)C2(S(=O)(=O)c3ccc(C)cc3)NCCCNCCNCCCNC2(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	95101083	MMFCHQMWTKGIJY-UHFFFAOYSA-N	817.090	3.575	0	40	KHAB	
CCOC(=O)c1ccc(-c2ccc(/C=c3\sc4nc(-c5cc(OC)c(OC)c(OC)c5)nn4c3=O)o2)cc1	98046596	IAHMZQUZPLVUQP-HMAPJEAMSA-N	533.562	3.828	0	40	KHAB	
COc1cc(OC)cc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)c1	100364304	RCKDWSYPCXFINZ-MHZLTWQESA-N	545.596	3.866	0	40	KHAB	
COC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1	100415228	CVDPHRSOWDYQTA-VWLOTQADSA-N	597.690	3.980	0	40	KHAB	
C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)COc1c(F)c(F)cc(F)c1F	100470924	DSKYVBHHQFETQW-KSSFIOAISA-N	556.509	3.722	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1	100626395	JTFSFMUAOWGALF-YWEHKCAJSA-N	531.588	3.644	0	40	KHAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccc(OC)cc1OC	102252428	WVRLTNDMWARIRP-VSGBNLITSA-N	556.663	3.817	0	40	KHAB	
COc1cc(-c2nnc(COC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)o2)cc(OC)c1OC	103136078	XJUZVOZLEKNXEA-IAGOWNOFSA-N	545.614	3.786	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3)CC2)cc1	105352395	CHSVSYQZAVXUGM-UHFFFAOYSA-N	532.622	3.556	0	40	KHAB	
COc1ccccc1CNC(=O)[C@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	108448347	ATZUGWFQRHFWPD-UUOWRZLLSA-N	575.662	3.988	0	40	KHAB	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCCN3CCOCC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108448574	DDURPBCHVIMFCL-MHZLTWQESA-N	624.779	3.674	0	40	KHAB	biogenic
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222661058	XTBOHMGZZVQJDU-AWEZNQCLSA-N	565.317	3.994	0	40	KHAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1	222666057	AEMOYHFCWOUKCD-UHFFFAOYSA-N	564.085	3.797	0	40	KHAB	
C[C@H](NC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1)c1ccc2c(c1)OCCO2	222696449	PEHHQEKPDJJTLG-SFHVURJKSA-N	513.591	3.901	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	223202470	NISNELRKUVNUIC-QHCPKHFHSA-N	515.582	3.714	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1	223350028	IMEHQFQTWHOKTJ-NRFANRHFSA-N	514.475	3.875	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)[C@H](C(=O)NCCO)c2ccccc2)cc1	223513528	LHJILGLZPFUKDL-HKBQPEDESA-N	621.687	3.893	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223531669	XACWBBQMEOXZHU-LJQANCHMSA-N	527.609	3.848	0	40	KHAB	
O=C(Nc1nnc(SCc2ccccc2)s1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	223830214	XDMCNIIILPVGQB-UHFFFAOYSA-N	511.050	3.757	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224088463	KQPWBQYWZBAEAX-LJQANCHMSA-N	550.519	3.734	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	224743381	BXFXPCGNOFSDBH-SFHVURJKSA-N	566.518	3.700	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224940140	SCCSHHVERYMPSK-IBGZPJMESA-N	566.120	3.989	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225532962	VHLHOFKWAMXYKF-VWLOTQADSA-N	558.100	3.809	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225544126	KCRDKZGCYLAMBM-MHZLTWQESA-N	521.683	3.782	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	225558624	WCBQVCMFXZCSAZ-SANMLTNESA-N	521.683	3.764	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225579966	HDDBNJQUWMSVKU-RUZDIDTESA-N	528.074	3.801	0	40	KHAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(-c3csc(NC)n3)ccc2OC)c(C)c1	226054420	FAHGEUZQYGQIEG-UHFFFAOYSA-N	504.634	3.875	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(OC)c(Cl)c4)CC3)cc2)CC1	226080174	KARTVOITHZHBEI-UHFFFAOYSA-N	521.035	3.983	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	260992323	QDVWMTCOJQLDOM-VWNXMTODSA-N	501.693	3.834	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	261048459	ZRHZFTNFWOPVHR-REWPJTCUSA-N	533.691	3.500	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	261120860	ZEMRJCTYGJLBJE-CVEARBPZSA-N	560.461	3.825	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(N)=O)cc1)c1cccc(C(F)(F)F)c1	408593936	QRSVMOLKVJEWRM-UHFFFAOYSA-N	521.517	3.955	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(C)n(C)c4C)c(=O)n32)c1	408858334	OLDZJHXYTRKFMR-MKWGYRPRSA-N	512.635	3.838	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccccc1	409017240	LSKLFKBEWOWKNJ-RNXBIRPVSA-N	562.651	3.926	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(-c4cccc(C(=O)OC)c4)o3)c2=O)=N1	409030764	HTRBHJOUFWKXMZ-OWXSRONMSA-N	528.586	3.845	0	40	KHAB	
CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	409035162	OUQOEFROYWBBSZ-FBHQFGEZSA-N	527.440	3.960	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)sc2c1CCCC2	409135259	UBJVXVNUJGLFPX-UHFFFAOYSA-N	501.424	3.581	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)N1CCOCC1	409193051	AUUKVPXPWAVJKX-UUYOSTAYSA-N	560.028	3.570	0	40	KHAB	
CNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	604406249	ZOIJEGMRUGHLEQ-YTMVLYRLSA-N	702.805	3.772	0	40	KHAB	biogenic
CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)CCc2nnc(C(C)C)o2)Cc2ccccc21	643579722	IJBWJVDQPGCJGX-UHFFFAOYSA-N	511.667	3.782	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	1890319	RPOGHXFGYORQBI-RISWYLRJSA-N	550.633	3.519	0	40	KHAB	
COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)Cc3ccccc3)c2)cc1Cl	3261235	COQKBKALOUHSSH-UHFFFAOYSA-N	547.029	3.998	0	40	KHAB	
CCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(C)C)cc1	4522092	HSGFSFXZZOGDHJ-FQEVSTJZSA-N	502.618	3.736	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1	6601288	YJNWRBIGNWYLDH-NRFANRHFSA-N	527.672	3.727	0	40	KHAB	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3	9034140	VJSOMDCMVVNHIX-DEOSSOPVSA-N	500.551	3.967	0	40	KHAB	biogenic
CCOC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1	10441234	QFUFAEOMOAWTJM-UHFFFAOYSA-N	514.531	3.608	0	40	KHAB	
CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)o2)cc1	12482213	GZNPESYKCKZWIE-CUNXSJBXSA-N	517.586	3.801	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(C)c3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)cc1	12706308	UKOYVQSNFPVODM-RPLLCQBOSA-N	528.613	3.928	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)o2)c1	12714795	VXYSXMHIFMMALC-OAQYLSRUSA-N	511.604	3.571	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1OC)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13024035	DPIPGUJHSAEXCF-CLOONOSVSA-N	523.634	3.502	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1cc(OC)cc(OC)c1	13029611	QKAOKWJXUWCONP-MHZLTWQESA-N	523.634	3.504	0	40	KHAB	
CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(C(=O)OC)c2)cc1Br	20978164	VRIXPZHKBKLIHB-UHFFFAOYSA-N	522.421	3.598	0	40	KHAB	
COc1ccc(CNC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2)S(C)(=O)=O)cc1OC	22253798	COGWIQANFSFRCS-UHFFFAOYSA-N	514.600	3.617	0	40	KHAB	
COc1cc(/C=c2/sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3c2=O)ccc1OCc1ccccc1	59106232	GTMDBBACAIYVRQ-ZMOGYAJESA-N	531.590	3.979	0	40	KHAB	
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59837484	KQYAPAZYBBYWMZ-UHFFFAOYSA-N	598.585	3.873	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	59837581	JCVRLDKEKSCFKV-UHFFFAOYSA-N	570.520	3.751	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1	59924785	MLXLHOHVLWFUHK-UHFFFAOYSA-N	537.623	3.663	0	40	KHAB	
Cc1c2c(=O)n(-c3nc4ccccc4s3)n(CC(=O)Nc3ccc(F)c(Cl)c3)c2cc(=O)n1CCN1CCOCC1	97948707	QKTWOCQUEKKHMX-UHFFFAOYSA-N	597.072	3.635	0	40	KHAB	
CN(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@H]45)[C@@H]32)cc1	101175092	IKXRJUVYEZFYKB-ZNYUTQCVSA-N	541.695	3.621	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(Br)cc3)c2=O)cc1	101309944	HNGDOMLBIRXSMT-UHFFFAOYSA-N	547.427	3.876	0	40	KHAB	
Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2CCCN21	101412800	NSYREERHQFLSAZ-PRHHBONVSA-N	500.780	3.842	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222509477	UGMRKGMWNNNFLX-DEOSSOPVSA-N	532.037	3.631	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)Oc3cc(C)ccc32)cc1	222714848	LFYWKYLLPMICQH-SIBVEZHUSA-N	508.596	3.908	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)c1	223044623	NMGGCGATNZEFAG-QFIPXVFZSA-N	595.718	3.994	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223114738	YFJMXMHCUWIYQQ-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223133684	KNNUAAAZCMNRSD-XMMPIXPASA-N	572.083	3.860	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223712500	JUAIZWINIOXZLS-JOCHJYFZSA-N	508.084	3.725	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223719885	POJKLRCZESHIFP-GOSISDBHSA-N	502.036	3.667	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223790321	YUMMBSPELIAFRE-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	223987362	PMKFZLFBSFFRPJ-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(C)c(Cl)c3)Oc3ccccc32)cc1	224166989	PHNATUNZTMGQKK-DEOSSOPVSA-N	517.003	3.809	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	224539170	USBHIPDGFNFPJX-HHHXNRCGSA-N	571.671	3.982	0	40	KHAB	
CSc1ccc(S(=O)(=O)NCc2ccc(CN3CCOCC3)cc2)cc1C(=O)N1CCCCCC1	224569653	GTTIZEALOJOWGA-UHFFFAOYSA-N	517.717	3.735	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224588735	ITPUPSDLJHCLJX-MUUNZHRXSA-N	597.734	3.645	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224589379	DJCFQJWVJREGHF-MHZLTWQESA-N	555.672	3.767	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	224776560	ROGZFUJRWUULDS-NDEPHWFRSA-N	581.735	3.943	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225195227	JVQKECFPVLBKFW-HXUWFJFHSA-N	513.635	3.933	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225418233	WTTDESWQCGJEMA-XMMPIXPASA-N	517.692	3.883	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225709106	WJPCTUJLVASTBL-HXUWFJFHSA-N	610.571	3.956	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225757350	MYGPQMUALILQSV-WZONZLPQSA-N	524.083	3.837	0	40	KHAB	
CN(c1ccc(CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1)S(=O)(=O)c1ccccc1	225978958	LMQFEOREPYRMHB-UHFFFAOYSA-N	507.641	3.748	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC)c2ccccc2)cc1	260574373	VSAYWQYCNPDJJQ-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCNc3ccnc4cc(Cl)ccc34)C2)cc1C	260743348	PAOXVOCQMYJYPY-SFHVURJKSA-N	517.051	3.834	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260908956	QDJRYZRANXLLOS-OAQYLSRUSA-N	531.719	3.948	0	40	KHAB	
O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1ccc(OC(F)(F)F)cc1	408541379	CLLOXBYLQFQKBW-UHFFFAOYSA-N	506.510	3.503	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1I	408616676	AZXFSCGUEHZDGR-UHFFFAOYSA-N	500.358	3.727	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)NCc1ccc2c(c1)OCO2	408636008	OQCNPUBNQKQMQP-UHFFFAOYSA-N	514.987	3.511	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c2=O)=N1	408833235	SFPLQUBXJXJNKA-WDONWYDGSA-N	692.528	3.664	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1	408838173	SFVAYCNGAZSARL-OFCKJYIJSA-N	560.031	3.991	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@H]1c1ccccc1OC	409091455	UOAGSJNIHZADFX-FGGAIWKESA-N	573.513	3.534	0	40	KHAB	
CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OCC	409107743	SVUFXMLJBOOIIO-CAOOACKPSA-N	530.393	3.778	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1ccc(F)cc1	409142956	SIEDJRWEJFSTLU-CFDCUEGPSA-N	553.615	3.811	0	40	KHAB	
CCOC(=O)c1ccc(COC(=O)c2ccc3c(c2)C(=O)N([C@H](CCS(C)(=O)=O)C(=O)OCc2ccc(C(=O)OCC)cc2)C3=O)cc1	409178866	JFWMRUIYCGXYFS-MUUNZHRXSA-N	679.700	3.540	0	40	KHAB	
COc1cc(N(C(=O)c2ccccn2)[C@@H](C(=O)NCc2ccccc2)c2cccs2)ccc1-n1cnnn1	1376606	BZWBTFURBAIJOK-RUZDIDTESA-N	525.594	3.832	0	40	KHAB	
CCOC(=O)c1cccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1	6195225	UJCUBKKRRUYABD-UHFFFAOYSA-N	564.572	3.553	0	40	KHAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC[C@@H]1CCCO1)c1c[nH]c2ccccc12	6860654	JAELTZSBVCEYEO-BXKMTCNYSA-N	546.653	3.551	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2nc(SC)ncc2Br)sc([C@](C)(O)OCC)c1C	8915229	KYBDJCLCZGGQFC-GOSISDBHSA-N	504.428	3.961	0	40	KHAB	
Cc1ccsc1[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21	12480619	WRXCMLOEXMVTMG-BWKNWUBXSA-N	503.628	3.867	0	40	KHAB	
CC(C)CCN(C(=O)CCCSc1nc2ccccc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12520184	UPMPGAPYHHIDIC-UHFFFAOYSA-N	520.659	3.995	0	40	KHAB	
Cc1cc(C)c2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)nc2c1	17010389	KYPTZYHOAVSGJU-NRFANRHFSA-N	530.716	3.921	0	40	KHAB	
COc1ccccc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)CC1	35447068	CFXYXGYFBIBTJR-UHFFFAOYSA-N	511.007	3.830	0	40	KHAB	
CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CO)C(=O)O)C(=O)N32)cc1	70705652	GJADAHCASOLZQC-MPYJOUPCSA-N	566.614	3.950	0	40	KHAB	biogenic
CCN(CC)c1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)c(C)c1	71328403	BFKUTUZKWUHJDN-UHFFFAOYSA-N	504.547	3.585	0	40	KHAB	
C[C@H]1CN(C(=O)c2ccc(I)cc2)CCN1C(=O)c1ccc(I)cc1	100282681	JLIBGNUTTOVMOI-ZDUSSCGKSA-N	560.173	3.883	0	40	KHAB	
COc1cc([C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC(C)(C)OC3=O)ccc1OC(C)=O	101043264	YVVHXEQKDFVAFJ-RBZQAINGSA-N	548.592	3.915	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	101111157	JCADTVNRVQLKOR-ZGQJUUMOSA-N	534.572	3.512	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CC=C(c3ccccc3)CC2)CC1	102921200	RUNJEBDAKLTXSE-UHFFFAOYSA-N	540.089	3.822	0	40	KHAB	
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)cc1S(=O)(=O)N1CCCC[C@@H]1C	103038232	VJVAQHDVSLTFLC-UXHICEINSA-N	549.715	3.931	0	40	KHAB	
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)CNC(=O)c1cc(OC)cc(OC)c1	103069568	YBUYTVFIUZRXCX-UHFFFAOYSA-N	526.567	3.521	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	222662535	ZAPSSOBOPQIPHK-DEOSSOPVSA-N	576.488	3.740	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222893425	UNQGSLZBAQLLGU-HXUWFJFHSA-N	604.125	3.767	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	223004423	VITWMHIYZMAANF-INIZCTEOSA-N	544.899	3.730	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	223552911	VQUDFYBLIRLYDB-HSZRJFAPSA-N	501.693	3.917	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224119324	UQEUPNAKIQBNEN-VWLOTQADSA-N	551.665	3.597	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224127140	FQMJQOHZRZVQBR-QHCPKHFHSA-N	506.068	3.972	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224310378	XEYVWYDJYXNLBA-IBGZPJMESA-N	509.619	3.701	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224498935	BSXIRWSCTJCWEP-SFHVURJKSA-N	528.502	3.991	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224604121	WARGTKKOOJNYTD-KWXIBIRDSA-N	531.653	3.503	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(CN(c3ccc(F)cc3)S(C)(=O)=O)c2)CC1	224804980	MIYBGRVFEIWZQT-UHFFFAOYSA-N	506.596	3.606	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225086093	SGCQHIFFKVJKJD-FCHUYYIVSA-N	517.692	3.882	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1	226016940	JIXNMINLXZJIHT-UHFFFAOYSA-N	580.526	3.837	0	40	KHAB	
CSc1ccc(/C=C2/SC(=O)N(CCNC(=O)CN3C(=O)N[C@@]4(C[C@H](C)CC(C)(C)C4)C3=O)C2=O)cc1	255961439	ZASNELPSJGBOBT-DKOSSLAXSA-N	544.699	3.698	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260754902	BXRQXVNZZLVITH-JOCHJYFZSA-N	513.704	3.924	0	40	KHAB	
Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	260870697	DWKHEXIOUGPDKT-HXUWFJFHSA-N	508.084	3.646	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	260891913	CXYJKBHIEXICNQ-JTSKRJEESA-N	512.047	3.967	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCC(C)C)S(C)(=O)=O	260937070	NHTJDINTMQLJFO-HHHXNRCGSA-N	551.709	3.874	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	261030079	XDNRRFMGWYGGBA-GOSISDBHSA-N	566.518	3.700	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	261040165	YKGAGINLYMJYJK-RTWAWAEBSA-N	533.691	3.582	0	40	KHAB	
CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)cc1	408668860	VTAFTJTUHPHYOP-HXUWFJFHSA-N	509.559	3.527	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1cc(Cl)ccc1Cl	408682435	GIXZLSXASMFHNI-PJCVJJCRSA-N	513.377	3.894	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1O	408923121	OXTDHCLVZCRQLF-QCHPHUCNSA-N	510.637	3.623	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC)c(Cl)c4)c(=O)n32)cc1	409017008	CXVIHCURVAODQE-FJWZAKCXSA-N	513.015	3.857	0	40	KHAB	
O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409025931	AUJRFZGWMQRDGE-UHFFFAOYSA-N	528.030	3.608	0	40	KHAB	
CCOc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c1Cl	409399668	KPEBWGJLFRFXPV-GHXNOFRVSA-N	513.728	3.982	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@H](C)C(=O)NC3CCCCC3)n2)cc1	886333	WTVKBIJJAGHHTC-GOSISDBHSA-N	511.026	3.868	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3Br)c(=O)n2[C@H]1c1cccc(OC)c1	2186381	PUTBNUIHQILZIG-WLJFKGHSSA-N	543.439	3.578	0	40	KHAB	
O=C(O)c1cc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(O)c(C(=O)O)c4)C5=O)cc3C2=O)ccc1O	3099988	IPODATWEZCOUFS-UHFFFAOYSA-N	564.462	3.762	0	40	KHAB	
O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)OCC(=O)N1c2ccccc2Sc2ccccc21	3378931	GPNDDBRPEMZMPF-UHFFFAOYSA-N	530.649	3.684	0	40	KHAB	
COCCNC(=O)[C@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1	6077032	JXYVHOORBKBHJT-DEOSSOPVSA-N	546.653	3.647	0	40	KHAB	
COC(=O)c1c(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)sc2c1CCCC2	13680397	DAWIDWXXBJRHRG-GFCCVEGCSA-N	501.026	3.869	0	40	KHAB	
Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccccc1C(=O)NCc1cccnc1)S(C)(=O)=O	13682266	XHFFQZIKNZJBJU-QGZVFWFLSA-N	501.008	3.767	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C)cc3C)S(C)(=O)=O)cc2)c1	20060848	ATRSRHLYRGJQIV-UHFFFAOYSA-N	501.630	3.817	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCc2ccccc2C1)OCO3	20080821	WDYRFKXPHZCDJD-SANMLTNESA-N	510.529	3.578	0	40	KHAB	
O=C(CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O)NCc1ccco1	20642933	NZMLDNGUDNLOJK-OAQYLSRUSA-N	507.616	3.517	0	40	KHAB	
C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)C1=O	38145868	LWVCCCGMMSAIPB-RUZDIDTESA-N	528.487	3.733	0	40	KHAB	
COc1ccc2c(c1)[C@@H]1CN(C(=O)CN3CCc4ccccc4[C@@H]3CN3C(=O)c4ccccc4C3=O)CC[C@H]1N2	70672911	RQHUJPUEXQLHJP-MKYKQAKUSA-N	536.632	3.701	0	40	KHAB	biogenic
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1	103099867	QOKQSGVQCBROOD-RUZDIDTESA-N	586.066	3.808	0	40	KHAB	
CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NC1CC1	108448202	HEZOOPPGOJHITB-AIPAAETGSA-N	537.657	3.968	0	40	KHAB	biogenic
O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	108888289	RPENYLSYJCZDCG-UHFFFAOYSA-N	584.503	3.848	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	163675913	VXXXIVPDBSWKHV-GSOQPGDSSA-N	774.371	3.950	0	40	KHAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc(OC)c1OC	222717789	KQZKFKGTYHJICS-UHFFFAOYSA-N	526.611	3.501	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccc(Cl)cc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1	222783809	MSOROTSNTFBXAR-QFIPXVFZSA-N	572.127	3.886	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	222918479	WSWLFNFTBJTROF-JOCHJYFZSA-N	508.084	3.789	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	222946362	VMQZPIWPGIQTNG-NRFANRHFSA-N	511.619	3.883	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222993762	JCSHKPOOLHLZDE-SANMLTNESA-N	541.645	3.891	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	223471504	NSHBNRYOWRSENE-VWLOTQADSA-N	525.646	3.925	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224005940	BJWPJEWWTIZPGC-QFIPXVFZSA-N	554.109	3.847	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224038257	HQGRVNAHAHQPRL-MUUNZHRXSA-N	551.709	3.936	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224114542	GSZYVGBUUFLZHE-LJQANCHMSA-N	500.448	3.703	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	224540386	IQGLZISXFHGENJ-VWLOTQADSA-N	515.676	3.636	0	40	KHAB	
Cc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	224753397	KWNQZUUFDUNEFZ-OAQYLSRUSA-N	525.671	3.786	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224923081	FBFMAWXUNYZFST-XMMPIXPASA-N	517.692	3.658	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225373321	UCJUUWBTAPYASK-QFIPXVFZSA-N	524.083	3.757	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225511147	YKXYTOXXRDXUSD-DEOSSOPVSA-N	532.037	3.631	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	225716001	CKHPPSYCCNXPRE-IBGZPJMESA-N	538.508	3.713	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccc(-c4ccccc4)cc3)c3sc(=O)[nH]c3S[C@H]12	245225646	AENRQRIYZAWLBK-GQSCFXBNSA-N	518.616	3.661	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	260880226	BYUFPSGVCPKUBL-JPYJTQIMSA-N	524.083	3.691	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(I)cc2C)cc1C(=O)N1CCCC1	408693488	XCUDPCIQOAMPOU-UHFFFAOYSA-N	500.358	3.645	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c2ccccc21	409030513	DRVRIRNDJNFNMY-HTCWZNLXSA-N	543.645	3.625	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409040371	TYRPSCZZOVSUAQ-AOLPSBPOSA-N	615.502	3.511	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC	409098779	PHSDUYVPTKXIOG-RQZCQDPDSA-N	507.312	3.632	0	40	KHAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NCCCOC)c4ccccc34)N(C)C2=S)cc1	409133999	RGQXQDJYZDRTNN-JLPGSUDCSA-N	506.628	3.797	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409150654	CUUFWENEOWGPJK-IYCJABBDSA-N	698.798	3.527	0	40	KHAB	
CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)c2ccnc(N3CCCC3)c2)Cc2ccccc21	643556088	GPNBBLMZQYMLCF-UHFFFAOYSA-N	512.658	3.978	0	40	KHAB	
CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2CC(C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C-]3C(F)F)=[N+](C2)C1=O	1560403777	XPPTWSAAJMIECA-YLWZBQLASA-N	836.862	3.598	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1	886042	UQODJRHDZVEKGV-HHHXNRCGSA-N	560.586	3.938	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)cc2[nH]c1=O	1374230	CIXSJNGEANYMNF-XMMPIXPASA-N	504.591	3.548	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(Cl)cc2)c1	6074873	WCBRXTVITMWSBL-IBGZPJMESA-N	516.023	3.789	0	40	KHAB	
COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccc(OC)c2)cc1	9287957	YNWKUPBWQSKQDY-QHCPKHFHSA-N	505.502	3.987	0	40	KHAB	
CCOc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(CCOC)CCOC)cc3)n2)cc1	11617197	BAPGSOLDCAPIKM-UHFFFAOYSA-N	519.645	3.745	0	40	KHAB	
Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccc(F)c(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1	12473272	HTVFIOPOUBHBHE-FXTIPPFDSA-N	522.042	3.955	0	40	KHAB	
C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C2=O	13128341	GCKGQHHRBALTBL-JMQGSBJISA-N	523.634	3.788	0	40	KHAB	
CC[C@H](OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)c1ccccc1	20347402	NBPFHMQFQYDYGP-IGKIAQTJSA-N	501.627	3.582	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1	30755713	KSGBNRGNTABOKJ-UHFFFAOYSA-N	514.610	3.997	0	40	KHAB	
Cc1n[nH]c(=O)c2c(NC(=O)CSc3nc4ccccc4c(=O)n3CCN(C(C)C)C(C)C)oc(C)c12	32745267	UHSILVIAVNTSDT-UHFFFAOYSA-N	524.647	3.692	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)c1	33887227	QSRZSLYWNRMGRT-XSFVSMFZSA-N	522.048	3.837	0	40	KHAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CCC(=O)OCCCc3ccccc3)cc2)no1	97940406	RCFQPCBMFWFDCA-UHFFFAOYSA-N	530.628	3.553	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1Br	97958146	URBZTQYACUTTJK-SCRHHBKZSA-N	629.529	3.900	0	40	KHAB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n21	97959555	SMVLILKCXNRRME-LJJBLSSYSA-N	634.492	3.906	0	40	KHAB	
CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21	97986779	SJJGTMALAPXEKB-UHFFFAOYSA-N	590.702	3.879	0	40	KHAB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)o2)c1	100274865	DQCKGAZYIMVGBQ-JOCHJYFZSA-N	541.630	3.580	0	40	KHAB	
Cc1ccc(-c2ccc([C@@H]3c4sc(=O)[nH]c4S[C@H]4[C@@H]5C[C@H]([C@H]6C(=O)N(CCC(=O)O)C(=O)[C@H]56)[C@@H]43)o2)cc1	100971899	TXDZFIAFLUWLRK-TWFAMZGBSA-N	536.631	3.953	0	40	KHAB	
COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCCc4ccccc4)C(=O)N23)cc1OC	102747662	HIWXUZBSLQMBPU-VWLOTQADSA-N	599.713	3.503	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccccc1OC(C)C	111495178	GHLWFDBNHZHTSZ-GJFKPFFXSA-N	522.623	3.603	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222472686	WFJMQVBCTOMSPP-GBXCKJPGSA-N	561.701	3.692	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222534768	ILXBDSLGDQUUGJ-SANMLTNESA-N	555.672	3.767	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	222669406	IJWCLLDWCAZJOU-XMMPIXPASA-N	576.488	3.740	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	222791331	RTUFPYZJJYHXSO-FQEVSTJZSA-N	527.618	3.501	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222818836	HBGXGYMOYDXSEY-RUZDIDTESA-N	577.534	3.992	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223382479	MEOORCZUOPCJGZ-FQEVSTJZSA-N	524.083	3.837	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223430707	QGDFVGZZGRSFJV-HHHXNRCGSA-N	539.673	3.930	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	223463478	ANZQBJXNASXLLB-JOCHJYFZSA-N	517.692	3.883	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223641213	WZQKEMVHSPBLDF-DEOSSOPVSA-N	545.702	3.646	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223762143	BAMAVRVRBDQTPU-MHZLTWQESA-N	595.718	3.746	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	223923292	HUNWXPOYLDFSRB-LJQANCHMSA-N	538.508	3.939	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	224061168	MLINLEAUBVKEEE-HSZRJFAPSA-N	537.682	3.795	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224750826	JOPZPIDUKDLWCX-XMMPIXPASA-N	505.656	3.788	0	40	KHAB	
COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1	224795338	GTPXLUCCQOCZAK-UHFFFAOYSA-N	502.976	3.828	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224893400	KESKRHVMTNUTBI-HSZRJFAPSA-N	615.534	3.645	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(I)cc1	225035208	MGMKTMPSJVTEFC-MRXNPFEDSA-N	510.372	3.622	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225235028	KSECTSIFSBRKGX-NRFANRHFSA-N	524.083	3.838	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225362700	JHPQAEXJLJVBBN-RUZDIDTESA-N	559.729	3.769	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	225691468	VLGLULYULOEEDO-NRFANRHFSA-N	535.682	3.960	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1C	260743267	OMKUNAVYKHDOMQ-MUUNZHRXSA-N	565.692	3.557	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260924447	AAZSKWRLUQIOQW-LJQANCHMSA-N	550.519	4.000	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	260995604	QREVTIAQQLQJJC-SJORKVTESA-N	589.471	3.528	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	261048479	ZSCXSSSOIUPCJP-HYBUGGRVSA-N	517.692	3.746	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	261099010	VRWBFUOSGQPOSZ-OALUTQOASA-N	538.508	3.856	0	40	KHAB	
CCCOC(=O)c1cc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)ccc1Cl	408543710	QKJJWOGUALKXRE-UHFFFAOYSA-N	543.049	3.825	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1	408688872	RGTAPZBZZSWJIV-WNLYKICVSA-N	516.550	3.751	0	40	KHAB	
O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408713889	CAMCYOMARAEXDJ-HXUWFJFHSA-N	554.496	3.608	0	40	KHAB	
CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1	408982251	CXSZCSLXHVFMLX-GELNIQQISA-N	598.677	3.886	0	40	KHAB	
CCN1C(=O)S/C(=C/c2cc(I)cc(I)c2O)C1=O	409072935	FKWGWFWWVUYLIS-RUDMXATFSA-N	501.083	3.658	0	40	KHAB	
CCc1ccccc1NC(=O)[C@H](OC(=O)c1cccc(OC)c1)[C@H](OC(=O)c1cccc(OC)c1)C(=O)O	409374841	AJGONLJXKAXABG-RPWUZVMVSA-N	521.522	3.741	0	40	KHAB	
OCCCN(Cc1ccc(OCCN2CCOCC2)cc1)C[C@H](O)Cn1c2ccccc2c2ccccc21	585271767	HFXGFNGGPAVJKS-SANMLTNESA-N	517.670	3.751	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2ccc(-n3nc(C)cc3C)nc2)Cc2ccccc21	643554241	DLCNLXJTPVOLMS-UHFFFAOYSA-N	518.662	3.620	0	40	KHAB	
O=C1NC2(CCOc3cc(-c4ccccc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(C(=O)Nc1ccc(F)cc1F)CC2	1548891242	YYKZSOMEAJRFPW-BVAGGSTKSA-N	626.682	3.721	0	40	KHAB	
CCOc1ccc(NC(=O)CN2CC[C@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)cc1	2037879425	VXTGZTOQEMCGPK-DEIHTGSNSA-N	588.749	3.705	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccc(OC)c(OC)c1)n2CC	6094905	QWDPEBWFEDFZRX-UHFFFAOYSA-N	506.650	3.835	0	40	KHAB	
COc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1	6141957	ZGYGBUOLVSENHU-IBGZPJMESA-N	549.605	3.722	0	40	KHAB	
COc1ccccc1-c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]23)n1	8299930	SOBDWVOCCISOTJ-SEIRJHJZSA-N	515.492	3.939	0	40	KHAB	biogenic,in-vitro
CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	9046112	NCWMIZJSSSWXSP-NHICWYPXSA-N	504.546	3.538	0	40	KHAB	
COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=S)NCCCN2CCOCC2)cc1	19825387	WNLDYQPBZAUPAC-UHFFFAOYSA-N	508.688	3.753	0	40	KHAB	
COc1ccc([C@@H](C)NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1OC	22429004	DVXWVWDGEXCPMQ-GOSISDBHSA-N	514.600	3.794	0	40	KHAB	
COc1cc(C(=O)Nc2ccc3c(c2)N(C(=O)CN2CCN(C)CC2)c2ccccc2CC3)cc(OC)c1OC	22956782	PVDNDEJTQUOMEY-UHFFFAOYSA-N	544.652	3.975	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	35363901	IRFOMQVEONEZJC-CPBHOCDRSA-N	506.562	3.653	0	40	KHAB	biogenic
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(CN4CCCC4)cc3)Oc3ccccc32)cc1	44871848	RQCJUXAXQNURAR-HHHXNRCGSA-N	505.640	3.864	0	40	KHAB	
C[C@@H](NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1	59954828	WXDGIEUOEWKUAQ-QGZVFWFLSA-N	551.484	3.925	0	40	KHAB	
COCCNC(=O)c1ccc(Cn2c(SCC(=O)NCc3ccccc3)nc3ccc(Br)cc3c2=O)cc1	98049380	LKUROVDCHDIANA-UHFFFAOYSA-N	595.519	3.992	0	40	KHAB	
O=C1COc2ccc(C(=O)CSc3nnc(-c4ccc(NS(=O)(=O)c5ccccc5)cc4)o3)cc2N1	100434964	MPHJDYKAEHCMLR-UHFFFAOYSA-N	522.564	3.843	0	40	KHAB	
CO[C@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]6CC[C@@]5(O[C@H]5OC(=O)C[C@H]56)[C@@H]4CC[C@@H]3C2)[C@H]1O	119163699	ADDYOHTYICXYDD-MKJULXGZSA-N	534.690	3.554	0	40	KHAB	
O=C(O)CCN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]2C1=O)[C@H]1Sc2c(sc(=O)n2-c2ccccc2)[C@H](c2ccccc2)[C@H]31	169295999	ZQDILCLXKJGWQQ-ZVJQGNKKSA-N	532.643	3.847	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223103269	UQOQKVAHKBMHSM-AREMUKBSSA-N	521.683	3.846	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	223119321	QRNWFBNZYRUABK-RTBURBONSA-N	509.619	3.843	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223177400	LGQUDFWVOVHPDC-NRFANRHFSA-N	537.126	3.903	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223777403	VEGARYRARFNJMM-FQEVSTJZSA-N	557.644	3.592	0	40	KHAB	
Cc1ccc(OCCNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c(C)c1	224003683	WPQNJVDWJZRWQD-UHFFFAOYSA-N	507.656	3.619	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224026708	SLQIFZJLPBQSNA-NRFANRHFSA-N	515.676	3.554	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224093460	AMEPKTIZKOIUFQ-HHHXNRCGSA-N	579.719	3.699	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224127505	ZIMUAEYOYQSQFK-MHZLTWQESA-N	581.735	3.945	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224237480	ATYYAPZXALPBMH-KRWDZBQOSA-N	514.475	3.803	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2cc(Cl)ccc2Cl)cc1	224237931	GMGOSCCDGDQCSA-UHFFFAOYSA-N	600.546	3.943	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224304212	GPNCLOUQVMQUOJ-HXUWFJFHSA-N	500.448	3.557	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224588617	PTSYPFXFLMXYLT-MUUNZHRXSA-N	597.734	3.645	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224836063	SKQSZHACXURTAE-SFHVURJKSA-N	512.047	3.969	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)c2ccc(F)cc2)cc1OC	225464885	JOKFHSRYELVWJJ-NRFANRHFSA-N	571.671	3.980	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225579884	GBRXYIJLATZYJI-RUZDIDTESA-N	528.074	3.801	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225640564	CHXDIGWCRQIAHR-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)CC2)cc1Cl	226080078	XINXDJIXIGYJAS-NDEPHWFRSA-N	598.121	3.902	0	40	KHAB	
COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)N4CCCC[C@@H]4C(=O)O)S3)[C@@H](c3ccccc3)C2)cc1	252501912	ULICAKPEEQBQDJ-ZLNRFVROSA-N	520.611	3.700	0	40	KHAB	
Cc1cccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3ccco3)C[C@H]3CCCO3)c(O)nc12	253499181	PVDRTTLWVGAMOG-OTNCWRBYSA-N	504.591	3.778	0	40	KHAB	
CC[C@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@H](OC)[C@H](C)C(=O)N[C@H](C)[C@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](NC)C(C)C)C(C)C	255968476	DASWEROEPLKSEI-PMSSKPNMSA-N	717.993	3.530	0	40	KHAB	
CCOc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCC(=O)Nc1cccc(Br)c1	256055311	BKCDLXOGEBQNFK-XKZIYDEJSA-N	578.448	3.939	0	40	KHAB	
COc1ccc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)CC2)cc1F	257248972	JGBMNDITZYJKMX-UHFFFAOYSA-N	518.029	3.953	0	40	KHAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)Cc3ccc4ccccc4c3)CC[C@@H]2Oc2ccc(F)cc2)CC1	257259370	KYBVPGPRPCDNPA-LSYYVWMOSA-N	503.618	3.982	0	40	KHAB	
O=C(NS(=O)(=O)c1ccccc1C(F)(F)F)[C@@H]1OCC(=O)N(Cc2ccc(F)cc2)[C@@H]1c1ccccc1	257285835	PJCOKXXYUOVYDP-DHIUTWEWSA-N	536.503	3.818	0	40	KHAB	
CC(C)n1nccc1C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)CC1	257332403	XXEPYGZVJKXMEL-UHFFFAOYSA-N	502.059	3.583	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cccc(C)c3)Oc3ccc(Cl)cc32)cc1	260850807	RBZAIIWPYAOKBE-XMMPIXPASA-N	517.003	3.809	0	40	KHAB	
CCc1cccc(CC)c1NC(=O)N1CC2=C(C1)[C@@H](NC(=O)c1ccc(N3CCN(C)CC3)cc1)N=N2	299754508	AUDAWQXMSFSTLQ-SANMLTNESA-N	501.635	3.887	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3OC)c(=O)n2[C@H]1c1ccc(C)cc1	408824247	HNVMPUKMFVFXQO-AFHVAHMMSA-N	557.466	3.886	0	40	KHAB	
COC(=O)c1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	408979233	QHSAWXDFNVXZON-ZGOFBEGVSA-N	569.639	3.678	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	408985818	NLJZKMDWSRCCNM-ZYSRDMNZSA-N	553.640	3.816	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc5c(cc4Cl)OCO5)c(=O)n32)cc1	409032249	MCOIWIAFAIJZNJ-PMPAQKPWSA-N	541.025	3.968	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(I)c(O)c(OC)c4)c(=O)n32)cc1	409043101	ZKCBPQKUZMBWCJ-RQLGBQGVSA-N	634.492	3.904	0	40	KHAB	
COc1ccc(Cl)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccc(Br)cc43)c(=O)n21	409121080	XVDPLQWYNGRODQ-MOBKVPTQSA-N	616.921	3.958	0	40	KHAB	
COCCCN1C(=O)S/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C1=O	409247656	FHUQSGPFMSSXFH-WUXMJOGZSA-N	556.172	3.590	0	40	KHAB	
CCN1C(=O)S/C(=C/c2cc(I)cc(I)c2OC)C1=O	409271186	JSYFBJURWBHHIP-BJMVGYQFSA-N	515.110	3.961	0	40	KHAB	
CCCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)CN2CCC(C(N)=O)CC2)Cc2ccc(Cl)cc21	643569231	OUGGGBLOMWSUAJ-UHFFFAOYSA-N	568.162	3.905	0	40	KHAB	
COc1cc(CN2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)ccc1OCCN(C)C	643569276	ADHZFZVYIUESOZ-UHFFFAOYSA-N	520.630	3.790	0	40	KHAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCCc2ccccc2)CCC(=O)NC2(CCCCC2)C(=O)N1	643572516	YOMRMQSKVXYSEK-SVBPBHIXSA-N	576.738	3.667	0	40	KHAB	
CC[C@@]12C=CCN3CC[C@]4(c5cc([C@]6(C(=O)OC)C[C@H]7CN(CCc8c6[nH]c6ccccc86)C[C@@](O)(CC)C7)c(OC)cc5N(C=O)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32	1529054658	OGWKCGZFUXNPDA-NAKHKXHGSA-N	824.972	3.518	0	40	KHAB	
COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)C2CCCCC2)cc1	918667	OPMIZDNKIIUKHA-UHFFFAOYSA-N	514.600	3.856	0	40	KHAB	
COc1ccc(CCNC(=O)c2c(N)n(-c3ccc4c(c3)OCO4)c3nc4ccccc4nc23)cc1OC	2236443	JBSLCTGDTDEAIB-UHFFFAOYSA-N	511.538	3.874	0	40	KHAB	
COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1-c1ccc(Cl)cc1	2446859	MVGDXSKXCYLGJV-UHFFFAOYSA-N	530.031	3.975	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	2681923	HLYVFHKVMBNIQM-IGSWSUAKSA-N	524.664	3.926	0	40	KHAB	
CCOc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC(C)(C)C)c1ccncc1	6134428	DMVIMGGCDWPISD-DEOSSOPVSA-N	517.590	3.724	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1	6601262	HVCHZWLTSTYOLN-FQEVSTJZSA-N	513.595	3.665	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)cc3)n2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1	6973557	QZHDLPILUTWGFQ-HHHXNRCGSA-N	544.612	3.779	0	40	KHAB	
CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1CC	8685762	OHLZRKAWQZXTNZ-UHFFFAOYSA-N	525.627	3.566	0	40	KHAB	
COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3cc4c(cc32)OCCO4)c(OC)c1	9855312	WPMYZZLCMFGNHE-UHFFFAOYSA-N	514.534	3.968	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1N	12473641	YQMQAXUXYCZXTB-NRFANRHFSA-N	513.570	3.545	0	40	KHAB	
COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC	12538683	YOYPUMTYMQPAKE-UHFFFAOYSA-N	522.598	3.963	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1	13679068	GVIRFUXHYAAZES-UHFFFAOYSA-N	511.575	3.517	0	40	KHAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	20483511	RQALAVQDHJAKPZ-HXUWFJFHSA-N	523.036	3.719	0	40	KHAB	
COc1cccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(=O)(=O)c2ccc(F)cc2)c1	79112150	NMNPVFPWDJLCGS-QHCPKHFHSA-N	503.577	3.746	0	40	KHAB	
COc1ccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)Cc2nnnn2C2CCCC2)cc1OC	100368777	XGGTVJDVARKLIT-UHFFFAOYSA-N	546.628	3.663	0	40	KHAB	
O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(OC(=O)c2ccco2)cc1	100925038	STRIXUWASUCVGK-QXVOXHNYSA-N	511.486	3.850	0	40	KHAB	
C[C@@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2	102029280	PAYASKFREBQNNI-DMCJJKJGSA-N	554.738	3.708	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	103518415	RPOGHXFGYORQBI-KMBIYUNPSA-N	550.633	3.519	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(I)c3O)c(=O)n2[C@H]1c1ccc(OC)cc1	150497210	GTLPWLDUPFROCV-CYEGBWLXSA-N	702.308	3.722	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3cc(Cl)ccc3Cl)S(C)(=O)=O)cc2)n1	216241278	UVLNNHPBPMAXNZ-CQSZACIVSA-N	558.469	3.686	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	216339504	BGGHRMOZDDCSEC-UHFFFAOYSA-N	594.509	3.664	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222558071	ITRZTUWVLJYWJT-AREMUKBSSA-N	525.646	3.595	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222562395	WSYVNGBPNGEDBR-RUZDIDTESA-N	525.646	3.595	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	222566418	SOLZKHYSULMZFK-SANMLTNESA-N	525.646	3.540	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	222608119	CADLQBFMEUTHHR-RUZDIDTESA-N	572.525	3.910	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(OCC(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)cc2)CC1	222753847	LXMZROFSDMXLQW-LJAQVGFWSA-N	577.703	3.639	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223114689	YFJMXMHCUWIYQQ-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	223743452	RFIOYHVKIKHCHG-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	224556342	DFPCFKHAMAAMAN-UHFFFAOYSA-N	541.645	3.568	0	40	KHAB	
COc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1	224795132	JJUCHSOXJWYADY-UHFFFAOYSA-N	572.083	3.856	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225359389	ZJKFUKSPBFZVNF-ZWKOTPCHSA-N	543.608	3.812	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225408051	ASRUJFHLWHZRQD-QHCPKHFHSA-N	568.534	3.866	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	225467066	XSTWJWNUVSLJDE-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
O=C(NCc1nc(-c2cccc(Br)c2)no1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	225556295	YWCAAFSWTFCAEP-HNNXBMFYSA-N	539.839	3.870	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225599352	IKKPQZPEAWUNCH-GHTZIAJQSA-N	524.083	3.837	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225633198	LFGLKGJKWNNHLA-XMMPIXPASA-N	550.027	3.770	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225717137	ULGJCKWWGOPCMV-QGZVFWFLSA-N	542.471	3.544	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260847231	CSSOVPOTQIWCNG-GDLZYMKVSA-N	579.719	3.829	0	40	KHAB	
COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@H]2CCCO2)ccc1NS(C)(=O)=O	260851155	HJQACXMMHDCBGF-QFWMQHCXSA-N	527.672	3.619	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260926370	JNWWGGMOIDEANJ-GOSISDBHSA-N	512.047	3.743	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	260939894	ZZFLMTZJOFJKTR-SFTDATJTSA-N	503.665	3.573	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	261017734	VQEDBGBTCFRGGA-BWKNWUBXSA-N	517.692	3.800	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	261026326	WOEKLFPHAWEWOE-MOPGFXCFSA-N	538.508	3.856	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC(=O)OC)c(I)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409043964	GCBFPXAUELLJON-TWBUYNNTSA-N	829.460	3.668	0	40	KHAB	
O=C(C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N1CCN(c2ccc(F)cc2)CC1	409051217	BVTLWGNMHLUJGR-UHFFFAOYSA-N	500.423	3.882	0	40	KHAB	
CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409094182	CRTYTKBUDLDZBD-ASSGYOTOSA-N	535.666	3.520	0	40	KHAB	
CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)ccc1OC	409205685	JKRMDNZHEUFHPB-GRSHGNNSSA-N	504.948	3.966	0	40	KHAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(O)c(I)c2)C1=O	409229256	MDJQSJVILRTXAZ-CXUHLZMHSA-N	570.181	3.853	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1cccc(I)c1)c1ccccc1	409381130	FNSHRPRCEAWJAA-UXHICEINSA-N	559.312	3.766	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	409387910	YGGDBNVCVHOZMO-RQZCQDPDSA-N	509.920	3.907	0	40	KHAB	
OCCN(Cc1ccc(OCCN2CCOCC2)cc1)C[C@@H](O)CN1c2ccccc2Sc2ccccc21	585272807	MXNVAVRUNUDZFL-RUZDIDTESA-N	535.710	3.856	0	40	KHAB	
COc1ccc([C@@H](CNC(=O)C[C@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)N2CCCC2)cc1	604404204	LFRZNCFSHYJTOT-DHIUTWEWSA-N	522.598	3.852	0	40	KHAB	biogenic
CC(C)CN1CCOCCOc2ccc(C(=O)NCCCN3CCOCC3)cc2Cc2cccc(c2)C1	643579781	DTODPABQWFLYIN-UHFFFAOYSA-N	509.691	3.597	0	40	KHAB	
COc1ccccc1N1CCN([C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2Cc2ccco2)CC1	1381873	ZNECAOBQZBYJSA-MHZLTWQESA-N	525.613	3.693	0	40	KHAB	
Nc1ccc(NNc2c(NNc3ccccc3)ccc3cc(S(=O)(=O)O)ccc23)c(S(=O)(=O)O)c1	4235238	SDGBNHCXBCSAJK-UHFFFAOYSA-N	515.573	3.793	0	40	KHAB	biogenic
Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1	6281291	OSIVNMQNKLESIK-DEOSSOPVSA-N	503.538	3.609	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1	6600123	WUUGDMFJKLXPEX-MUUNZHRXSA-N	582.677	3.942	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1	6601727	OVVJCRJHKPHNAF-HYBUGGRVSA-N	551.669	3.523	0	40	KHAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1	6822028	OKAOZPFNDVVVNH-DEOSSOPVSA-N	529.622	3.797	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	8399754	IPSSVPSIBGLVMC-FVECTHPASA-N	579.494	3.648	0	40	KHAB	
Cn1c(=O)c2c(nc(CN3CCC(Cc4ccccc4)CC3)n2Cc2c(F)cccc2Cl)n(C)c1=O	9446448	NPSJUVSMDIVCFY-UHFFFAOYSA-N	510.013	3.729	0	40	KHAB	
CNC(=O)CSc1nnc([C@@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)n1-c1ccccc1	12416912	LKLKYWGALANTMK-QFIPXVFZSA-N	507.641	3.784	0	40	KHAB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1	12485002	UTRITMNEQAFCHO-UHFFFAOYSA-N	505.662	3.677	0	40	KHAB	
CCOc1ccccc1[C@H](C(=O)NC1CCCC1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13029940	XHJSKLOPMWEGIF-KDYSTLNUSA-N	505.619	3.638	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C/c2cccs2)C1=O)c1nn(-c2ccccc2)c(=O)c2ccccc12	33717379	GMNXHIZCQNEFIG-HMMYKYKNSA-N	502.577	3.914	0	40	KHAB	
COc1cc([C@@H]2C3=C(COC3=O)N(c3ccccc3)[C@@]3(Nc4ccccc4)COC(=O)[C@@H]23)cc2c1OCO2	35326536	XYGODGIBYGKECA-JUMFHWHPSA-N	512.518	3.820	0	40	KHAB	
CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O	96006012	HPMZBILYSWLILX-UMDUKNJSSA-N	806.987	3.818	0	40	KHAB	world
CCN(CC)S(=O)(=O)c1cccc(C(=O)N(C(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c2cc(C)ccn2)c1	97984259	RCMIXWHRBFESGQ-UHFFFAOYSA-N	586.736	3.938	0	40	KHAB	
C[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1	100341767	WJEWDAZYPZCAFU-SFHVURJKSA-N	531.622	3.779	0	40	KHAB	
Cc1c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c(=O)n(-c2ccccc2)n1C	101639997	LDRCIHXZZDBUEH-WADIDORASA-N	502.409	3.700	0	40	KHAB	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Oc1ccc(N3CCN(S(=O)(=O)C[C@@]45CC[C@@H](CC4=O)C5(C)C)CC3)cc1)C(=O)C2	195529664	VELFQWFGICBRIC-XVIYFPLKSA-N	606.807	3.638	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222625262	OBUHXRWONXKOBS-HXUWFJFHSA-N	528.046	3.586	0	40	KHAB	
Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)NCCNc1ccnc2cc(Cl)ccc12	222761530	SLIYRTZXNIVUHZ-UHFFFAOYSA-N	505.040	3.738	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222973973	UQVXIEOORNFTKX-IBGZPJMESA-N	538.508	3.857	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223098414	MGAAECRDSBVURA-SANMLTNESA-N	507.656	3.537	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223255445	RQQAGSDTPQQKDV-QGZVFWFLSA-N	531.572	3.944	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223277101	JLEPNXSVWYDUFT-FQEVSTJZSA-N	513.635	3.933	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223341956	YDTRUQIWFHYVDX-LJQANCHMSA-N	500.448	3.621	0	40	KHAB	
CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223696679	PKUASRUNWZKHRH-DEOSSOPVSA-N	501.693	3.780	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCC1	223777194	TVLKKJHBVIPXHL-SFHVURJKSA-N	507.603	3.515	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223866312	AQMVNCXXGMUSEB-NRFANRHFSA-N	571.671	3.982	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224046372	MTYOHPCRKXVEMO-INIZCTEOSA-N	514.475	3.946	0	40	KHAB	
Cc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1	224242117	YRPCVBOISOGLLV-RUZDIDTESA-N	547.677	3.694	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224323493	GFHAQSKMXOSJCW-VWLOTQADSA-N	551.640	3.527	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2ccc(C)cc2)cc1	224551172	QVVWOPKXOREGRC-UHFFFAOYSA-N	537.682	3.738	0	40	KHAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	224565464	SSRKXUCPSPSYSO-QFIPXVFZSA-N	540.513	3.684	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224578388	DTCNEXPZDFUPHV-AREMUKBSSA-N	529.703	3.944	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224628371	LPRBGWPQSWSWRF-RUZDIDTESA-N	557.713	3.523	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCC1(c2ccccc2)CCOCC1	224645933	QZARPIJMPAVRIE-UHFFFAOYSA-N	540.613	3.657	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224652276	KVZGWKGNNIIKLP-HSZRJFAPSA-N	509.619	3.619	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(C)c1	224715243	HVDBWPFCMMQFTK-IBGZPJMESA-N	538.508	3.774	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224965779	WYXPXKNSAJMFPY-IBGZPJMESA-N	627.545	3.932	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225025255	FHRPTDXJKHBFSF-RUZDIDTESA-N	557.713	3.870	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225143480	SHJHYJCXHJXDSQ-JOCHJYFZSA-N	538.508	3.857	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225243128	GJHBIXKTDSWYOW-QGZVFWFLSA-N	542.471	3.688	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225439917	XBZWXPYINHWZID-ZWKOTPCHSA-N	512.047	3.620	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	225582559	UJQWOKHXOFNWGL-HNNXBMFYSA-N	518.438	3.840	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225599323	IKKPQZPEAWUNCH-WIYYLYMNSA-N	524.083	3.837	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)C2CCCCC2)cc1OC	226013433	CRFSCZGSJZXLEQ-UHFFFAOYSA-N	543.686	3.831	0	40	KHAB	
CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(F)c(F)c4)C[C@H]3C(=O)NC[C@H]1O2	253396921	FFBYWIWONQYASZ-LZLJGXJWSA-N	612.718	3.659	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260877963	HNNIFLCRFNZCEB-JOCHJYFZSA-N	517.692	3.739	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	260987138	PFERSUNLIRWDBM-UWJYYQICSA-N	512.047	3.967	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3cccc(Cl)c3)n(NC(=O)C(=O)NCc3ccc4c(c3)OCO4)c12	408604237	HUFKLRCQDHZGGP-UHFFFAOYSA-N	520.929	3.671	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1	408688091	WDVDCRAYONVGTA-OTLGMJNYSA-N	518.566	3.830	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC)cc4C)c(=O)n32)cc1	409042749	XPSCCPUDZVIDKF-XSZPGNIMSA-N	506.624	3.903	0	40	KHAB	
CC(C)[C@H]1NC(=O)C[C@@H](C(=O)NCCOc2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2OC[C@@H]2CCCN2C1=O	643578106	FVXVMZSVGLODBM-VZOMMJHDSA-N	612.727	3.562	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@@H]1c1ccc(F)cc1	2174089	FGIDGCPFZODDIS-GJISQHIDSA-N	530.577	3.789	0	40	KHAB	
COc1ccc(CC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1S(=O)(=O)N1CCOCC1	2639658	VOSASPRDRXRJBS-UHFFFAOYSA-N	508.021	3.674	0	40	KHAB	
O=C(OCC1(COC(=O)c2cccnc2)CCCC(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C1O)c1cccnc1	4213975	VRAHPESAMYMDQI-UHFFFAOYSA-N	640.649	3.512	0	40	KHAB	in-man
COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)C)c2ccc(OC)c(O)c2)c1	6074820	HLTGHURBLHMQSI-SANMLTNESA-N	517.586	3.843	0	40	KHAB	
CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	6190807	KQHAZBKTABJSKB-REWPJTCUSA-N	539.633	3.770	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)cc2c1	6282716	XMVAWELRKDMEQI-SHQCIBLASA-N	514.630	3.746	0	40	KHAB	
COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3ccccc3Cl)n2C)cc1OC	10041540	FPWNTWFGYTZBRY-PKNBQFBNSA-N	501.996	3.546	0	40	KHAB	
CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCCCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12	11867015	SKYOLEKBFFJAAM-PZGXJGMVSA-N	512.647	3.873	0	40	KHAB	
COc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OC(F)F	12645522	RCORBPJGOFTFAV-GXDWLZFVSA-N	524.542	3.665	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)c2ccc(C)cc2)cc1OC	20060845	FHQICUOSCGSYKB-UHFFFAOYSA-N	527.618	3.695	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@@H](c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1	20079572	XBOMTPOLBKMCTL-FIPFOOKPSA-N	527.673	3.839	0	40	KHAB	
COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1	22834991	ZYEHLXHBLFQOAX-UHFFFAOYSA-N	510.641	3.855	0	40	KHAB	
Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCn2c(SCC(=O)Nc3cc(C)[nH]n3)nc3ccccc3c2=O)n[nH]1	33357905	UCTYNXOQXZDZSL-UHFFFAOYSA-N	670.781	3.721	0	40	KHAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1	59838755	ODAYFCDLLDOZLB-UHFFFAOYSA-N	584.160	3.630	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1ccc(C)cc1	59964009	BJWTUQFIIGGBPO-HXUWFJFHSA-N	530.668	3.870	0	40	KHAB	
C[C@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12	100164658	WIUYFMVPBXWLAG-ZSFNTHBTSA-N	556.622	3.769	0	40	KHAB	
COc1ccc(OC)c([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)c1	100314240	KDLHMECRSFMZSR-XMMPIXPASA-N	551.669	3.905	0	40	KHAB	
COc1cc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccn2C)ccc1-n1cnnn1	100334222	WPAZXJBFXQNMAF-AREMUKBSSA-N	533.658	3.837	0	40	KHAB	
COc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc(OC)c1OC	100335042	KBISRRRNZLIHDG-SKCUWOTOSA-N	577.613	3.666	0	40	KHAB	
COc1ccc(-c2noc(Cn3c(=O)c4ccccc4n(CC(=O)Nc4ccccc4C(F)(F)F)c3=O)n2)cc1	102089291	YXYXEVBPXMWPOU-UHFFFAOYSA-N	551.481	3.928	0	40	KHAB	
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC	102886294	IVUVIIIJVHJBOD-UHFFFAOYSA-N	530.624	3.874	0	40	KHAB	
CCCCCCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(CC(=O)OC)c2=O)nc2ccccc21	103133874	FDNQQENTGUVTBS-UHFFFAOYSA-N	563.680	3.719	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223163405	QFSWZFDFUMQECA-ZWKOTPCHSA-N	584.533	3.564	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223733205	FDZIEJBZBQHIDJ-QHCPKHFHSA-N	531.675	3.604	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223912957	PZFROJOPGTWKEI-OAHLLOKOSA-N	562.889	3.951	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224219944	MSSHMZBRWHARLG-RUZDIDTESA-N	517.692	3.883	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)c1	224359745	IROLGTHCTBXPNK-UHFFFAOYSA-N	585.748	3.869	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224605455	QSHMZRBXUZLBGJ-XMMPIXPASA-N	501.693	3.957	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	224747033	IPADZOHDBYLCFT-MHZLTWQESA-N	537.682	3.626	0	40	KHAB	
O=C(NCc1ccccc1CN1CCCC1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	224781401	XRYKCIICSWUZMK-HHHXNRCGSA-N	505.640	3.696	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225083001	QUYREEJYBAOCCK-OAQYLSRUSA-N	513.582	3.805	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225163114	NNVBHVRFAKXBDU-ROUUACIJSA-N	520.051	3.597	0	40	KHAB	
CCSc1nnc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)s1	225481897	SECMVCZOQVHOGR-UHFFFAOYSA-N	554.672	3.519	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1	226018125	JPAXMNRQJDTAHL-UHFFFAOYSA-N	536.075	3.695	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	226024426	QGUFQAFVPBWHGZ-DEOSSOPVSA-N	547.004	3.946	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260792618	MHOYQUVPNMVTHK-OAQYLSRUSA-N	515.676	3.554	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)ccc1Br	408681160	FEHHHFONIZHTRO-NZKJHGSESA-N	539.426	3.882	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408905920	GIJCOTSCKMQSFM-VOSMRYOYSA-N	513.015	3.859	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(C(C)C)cc4)c(=O)n32)cc1OCC	408933183	IEQUFJMPQCCKDV-RVEICJNFSA-N	506.624	3.939	0	40	KHAB	
COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC)c(Cl)c4)c(=O)n32)c1	409021466	JHSFNZRAETWJTR-IZBTWGKQSA-N	543.041	3.866	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(C(=O)O)cc3)c2=O)=N1	409032408	BYEKXDKTIODXKT-RQLGBQGVSA-N	541.025	3.939	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409046839	KWRYHMPMUWFPCO-XQAWFANUSA-N	631.103	3.507	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409077057	CWMZYHJJLNIBGR-XLCPLWEUSA-N	629.270	3.767	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OCC)cc1	409110553	DYUBRXWKHNHCTJ-LSFVIGSVSA-N	565.651	3.681	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(Cl)cc1	409115435	JEQPVPCRPXLHAZ-MOBKVPTQSA-N	599.938	3.866	0	40	KHAB	
CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409142418	CYQDUSDHDVMQDM-ZHHPLPSFSA-N	526.643	3.672	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(F)cc1	409169657	QTLCZEDVMLNUCF-RBXKPUFLSA-N	572.662	3.515	0	40	KHAB	
CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	409173091	JGIZHZCVUCMUBX-UHFFFAOYSA-N	541.601	3.817	0	40	KHAB	
CCCNC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	409250109	LHCNLLGQSAJBJK-UHFFFAOYSA-N	571.652	3.695	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)c(=O)cc1[C@@H](NC(C)=O)CC2	524729018	BRTIIQVHGMDMDR-UXXRLIIRSA-N	593.721	3.817	0	40	KHAB	biogenic
CN1CCO[C@@](Cc2ccc(F)cc2)(C(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)C1	643560650	YGILUMRUIDPCMG-JGCGQSQUSA-N	551.703	3.990	0	40	KHAB	
CC(C)CN1CCCN(C(=O)c2ccnn2C)Cc2cc(F)ccc2N(C(=O)c2cccnc2)CCC1	643572982	SSYDTUHDSDJFSC-UHFFFAOYSA-N	506.626	3.995	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)Cc2nnnn2Cc2ccc(OC)cc2)cc1	1373658	OSZSNPOELDDCLO-UHFFFAOYSA-N	556.623	3.800	0	40	KHAB	
O=C(CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1)NCc1ccccc1	2976287	QFBILJUXKAHNDJ-UHFFFAOYSA-N	514.651	3.884	0	40	KHAB	
O=C(CNC(=O)OCc1ccccc1)N[C@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	5221470	VQGFHUMSSSAJLJ-RUZDIDTESA-N	518.566	3.665	0	40	KHAB	biogenic
O=C(N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1	5706745	XSADEJIPSOWZKA-RPBOFIJWSA-N	501.539	3.523	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	8398732	OBOMQHBXQPCFBE-YMFQVDJJSA-N	513.413	3.569	0	40	KHAB	
CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21	12497689	YMYVQTOIKWHCPT-NLJXWPIHSA-N	510.587	3.655	0	40	KHAB	
CCOC(=O)C1=C(CSc2nccc(C(F)(F)F)n2)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1	13643466	ARQTYWHAJNGHSB-SFHVURJKSA-N	512.510	3.614	0	40	KHAB	
Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccccc1C(=O)NCc1cccnc1)S(C)(=O)=O	13682269	XHFFQZIKNZJBJU-KRWDZBQOSA-N	501.008	3.767	0	40	KHAB	
CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	19856272	MRRWIIOCVVLGIE-UHFFFAOYSA-N	511.600	3.678	0	40	KHAB	
CCOC(=O)C(C(=O)OCC)[C@@H](c1ccccc1)N1CCN([C@H](c2ccccc2)C(C(=O)OCC)C(=O)OCC)CC1	22584188	OFDRRDVIJWPPMY-VSGBNLITSA-N	582.694	3.571	0	40	KHAB	
CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)cc1	32958316	NLJUKISBZSTSKD-UHFFFAOYSA-N	514.692	3.964	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1	59852682	KJBSNDZFCWWWCU-UHFFFAOYSA-N	545.683	3.833	0	40	KHAB	
Cc1ccc(NC(=O)CSc2nnc(NC(=O)CN3CCN(CC(=O)Nc4nnc(SCC(=O)Nc5ccc(C)cc5)s4)CC3)s2)cc1	98002640	HNWVJWYVPDBYPN-UHFFFAOYSA-N	726.936	3.663	0	40	KHAB	
COC(=O)c1c(F)c(I)c(I)c(F)c1I	98174814	KWMGOHLNSFMVPB-UHFFFAOYSA-N	549.818	3.565	0	40	KHAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1C	100323866	KWRILFUYFYDFGN-DEOSSOPVSA-N	547.612	3.990	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=S)NC(=O)c1cccc(OC)c1OC	102928516	GWBXALJMVQVLJS-UHFFFAOYSA-N	531.612	3.649	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Br)o3)c(=O)n2[C@H]1c1ccccc1	103904679	WBTVWRASQJJHGN-OBHPCNEJSA-N	552.244	3.916	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1Cl	105511708	GGVYXBCPQFAOGE-OLROSQPISA-N	610.857	3.771	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3nccs3)c(=O)cc1[C@@H](NC(C)=O)CC2	108451263	DCFBVCWSLWDAMM-LIRRHRJNSA-N	538.626	3.759	0	40	KHAB	biogenic
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222652539	NODJUXHHNKQERE-CYBMUJFWSA-N	540.391	3.942	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224049999	AIQQPCDZJYBYQG-MHZLTWQESA-N	579.719	3.699	0	40	KHAB	
COc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1	224207629	YSKUPGNIQYRMMD-QGZVFWFLSA-N	501.432	3.739	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224931621	QINYWGRXEGYRLX-INIZCTEOSA-N	542.485	3.906	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224965151	VOVYGGQLPBJBTA-SANMLTNESA-N	525.646	3.756	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	225518154	NTTOABZVUOHMBA-MHZLTWQESA-N	521.683	3.927	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1	225626851	QGUUPFXDZQXXGY-KRWDZBQOSA-N	514.475	3.864	0	40	KHAB	
CCN(CC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)S(=O)(=O)c1cc(F)ccc1OC	226069746	YNBNMZRFGKMIGS-UHFFFAOYSA-N	582.075	3.888	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCNc3ccnc4cc(Cl)ccc34)C2)cc1	260731539	FHYGIZJUUOMZGI-KRWDZBQOSA-N	503.024	3.526	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260854824	FTISSMZUFJIMSZ-LJQANCHMSA-N	524.083	3.837	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	260937144	IFGBORBPUUTSCP-YADHBBJMSA-N	517.692	3.882	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(Br)cc1	408626214	UZRIEEMMRXDCAV-UHFFFAOYSA-N	508.438	3.870	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	408627356	ZMZWLBGNEANIIF-UHFFFAOYSA-N	561.410	3.856	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	408736288	PEUFRLIACVRHIJ-LWUPDDLQSA-N	504.608	3.847	0	40	KHAB	
COC(=O)c1ccc(NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)cc1	409126652	MCBFLGUHVHRYGL-UHFFFAOYSA-N	550.374	3.912	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1ccc(C)c(OC)c1	409160790	ZKPQRJFNDPWMPZ-ZDGAQAAHSA-N	544.585	3.683	0	40	KHAB	
CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc(Cl)ccc2OC[C@@H](CC(C)C)NC1=O	618016841	BQYDJDAQHMANSA-HHBFSAGISA-N	530.065	3.841	0	40	KHAB	
COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2cc1OC	1373634	ORGNIHBAASHZHA-UHFFFAOYSA-N	532.601	3.968	0	40	KHAB	
CC[C@H](C)n1c(SCC(=O)N(C)c2ccccc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	3288148	YTXFZROBHACWCK-IBGZPJMESA-N	529.688	3.692	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC	3765783	JVGRMTTZKXYBPU-GTWFGUSFSA-N	514.603	3.969	0	40	KHAB	
Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1	12473756	PWSXOMKWLONTQU-KSLSGZMSSA-N	501.624	3.692	0	40	KHAB	
CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)sc2cc(C(=O)OC)ccc21	13043613	DBSBOSUKBFIDBH-BDLILHNCSA-N	501.630	3.671	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1OC	13678774	MMMIZWHUDWIEMF-DEOSSOPVSA-N	517.003	3.672	0	40	KHAB	
O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc2c(c1)OCCO2	14276659	VUWYMFICEYSJNI-UHFFFAOYSA-N	502.596	3.547	0	40	KHAB	
Cn1c(SCc2ccccc2Cl)nnc1[C@H](O)[C@H](O)c1nnc(Cc2ccccc2Cl)n1C	15225571	LXXHJJXZPQMQAL-RBUKOAKNSA-N	505.431	3.901	0	40	KHAB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1	16736061	NZOOFGNPFNXGGT-KQWNVCNZSA-N	505.559	3.587	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(NC(C)=O)cc2)cc1OC	17376493	WYRMLBOZVWODIY-LXFBAYGMSA-N	594.690	3.523	0	40	KHAB	
COc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2cc1OC	20080761	GENYJKBTHVCDQM-AREMUKBSSA-N	515.618	3.559	0	40	KHAB	
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc12	20083413	AHZIBBYMVACAGM-SANMLTNESA-N	529.645	3.522	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CCCCCn2c(=S)[nH]c3ccc(Br)cc3c2=O)CC1	20644213	OBIAFGSRXGFBPN-UHFFFAOYSA-N	511.442	3.683	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(I)c3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	33353461	PXTZYKZMYDVBHH-FFMVHGEESA-N	669.291	3.600	0	40	KHAB	
CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O	33937006	SUFYMPOXLTWXBP-AOYPEHQESA-N	518.618	3.864	0	40	KHAB	
COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)N(Cc3c(F)cccc3Cl)C2)cc1	55357692	PJWUTIRFKPBYJA-LDJQZATESA-N	513.056	3.526	0	40	KHAB	
CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1	95568823	DYZCZKSFHSSTFH-UHFFFAOYSA-N	548.408	3.675	0	40	KHAB	
COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12	96113885	HCOXAWGAAMIQFQ-IBGZPJMESA-N	500.507	3.757	0	40	KHAB	biogenic
CCOC(=O)[C@@](O)(c1cccc(N[C@@](NC(=O)c2ccccc2)(C(=O)OCC)C(F)(F)F)c1)C(F)(F)F	97949527	UXJIZQGLFCJGLO-LEWJYISDSA-N	536.425	3.663	0	40	KHAB	
Cc1ccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC2CCCCC2)c(C)c1	100294633	HPXOVZUIMSIBNA-WPLJPSAOSA-N	541.670	3.590	0	40	KHAB	
COc1cc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc(OC)c1OC	100308762	RYZFGTXQGFCJHX-QHCPKHFHSA-N	569.684	3.709	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1F	100337656	PCOLMVXPFGWUEA-LYZGTLIUSA-N	531.588	3.644	0	40	KHAB	
COc1cc([C@H](O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)ccc1OCc1ccccc1	102938543	CYCJGXMOBYDTNF-LJAQVGFWSA-N	553.681	3.998	0	40	KHAB	
CCn1c(SCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)nc2scc(-c3cccs3)c2c1=O	103119810	PICFIHONEGZANK-DEOSSOPVSA-N	539.664	3.797	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)c(Cl)c3)S(C)(=O)=O)cc2)cc1	105284272	FHDKQOMRPGVIHK-UHFFFAOYSA-N	526.011	3.993	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1Cl	105511596	FHRBCUDWDKLRFR-OLROSQPISA-N	563.857	3.928	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)sc2c1CCCC2	108849290	OYBHVVMQONKMDM-IHULAWBXSA-N	547.674	3.811	0	40	KHAB	
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)cc1S(=O)(=O)N1CCCC[C@H]1C	108893133	VJVAQHDVSLTFLC-VQTJNVASSA-N	549.715	3.931	0	40	KHAB	
O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	216508308	SBSYNPFWSUSPNL-UHFFFAOYSA-N	531.984	3.871	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	222799602	ZQCFMVONAKWAFJ-JOCHJYFZSA-N	583.707	3.688	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1	222894761	VEKNRTRBTDXXAD-FQEVSTJZSA-N	544.073	3.750	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223612538	JTRWDWDKUUNTNY-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224047044	ZHXSSDIIPHJBJS-QHCPKHFHSA-N	552.535	3.981	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)NC1CCCC1)S(C)(=O)=O	224127916	SKGXCPHOSJRVQQ-QHCPKHFHSA-N	515.676	3.718	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224159646	NUJCMYVFZRDRCG-SFHVURJKSA-N	512.047	3.743	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2cc(Cl)cc(Cl)c2)cc1	224206798	FEJAWOXWSPFHQL-UHFFFAOYSA-N	600.546	3.943	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(OC)c1	224327820	BWQYUBMJXCKSNB-KRWDZBQOSA-N	574.527	3.966	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccccc1	224361443	BUIZYFCKMPHAKS-UHFFFAOYSA-N	601.747	3.569	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224582115	HZFBXCGSJRAXFW-RUZDIDTESA-N	529.703	3.944	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(I)cc1	224625109	TUBWCEVHLLZKDW-UHFFFAOYSA-N	548.815	3.868	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224924304	OINAOMMXPGETOH-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225055264	JVYRCZGNEPKDBE-VWLOTQADSA-N	557.713	3.789	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225197280	WGEIODVBOYEZAN-IBGZPJMESA-N	509.619	3.845	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1	225426771	YCVSZZGAYLSHAJ-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225721404	CPHSDHJANOEHJL-IBGZPJMESA-N	596.544	3.914	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1Cl	226067626	BTVQHSYURPFPGH-SANMLTNESA-N	572.083	3.860	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260918393	GIPYDCZXSKYQBP-GOSISDBHSA-N	524.083	3.755	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260969716	MIZJCMGDFMSKEA-RTBURBONSA-N	524.083	3.837	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	260978399	NSEOWUXFDLOLED-VXKWHMMOSA-N	517.692	3.616	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)sc2c1CCC2	408617148	HWZWBUVHAXPZAQ-UHFFFAOYSA-N	500.598	3.866	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1	408684037	JGTIOUTUYMPVIY-DHIUTWEWSA-N	504.539	3.895	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408765925	RTOCPAYWCYGVJF-OXIKZWMZSA-N	542.613	3.658	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1	408864674	ZCIRKISRVAYILI-AQIZGWBQSA-N	625.545	3.540	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)c(OC)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408936108	FMHFTOBWDINCOW-DKOMQPSQSA-N	543.041	3.866	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1cccs1	409016360	HKOVGTAZWHBVFM-BFCMTDHTSA-N	568.680	3.988	0	40	KHAB	
O=C1NC(=O)/C(=C\c2cc(I)c(OCc3cccc(F)c3)c(I)c2)N1	409045807	ICXNBMSKSKFOFK-VGOFMYFVSA-N	564.092	3.794	0	40	KHAB	
CCOc1c(I)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1I	409100303	UZBQIDBKPRTJTO-LQGZHCLWSA-N	587.173	3.892	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2ccc(F)c(Br)c2)C1=O)N1CCN(c2ccccc2)CC1	409205526	OQYMRRXQBAZNGV-CPNJWEJPSA-N	504.381	3.973	0	40	KHAB	
Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br	409355282	CPDNOAPDAVVFCK-UHFFFAOYSA-N	514.327	3.656	0	40	KHAB	
CCOC(=O)[C@@H](C)Oc1c(Br)cc(Cl)cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O	409400589	POYMKRMFFMMECR-OUZNOSRWSA-N	555.765	3.905	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccccc1	409411695	JZOXGGNPTBBJNT-UHFFFAOYSA-N	538.651	3.892	0	40	KHAB	
CCOc1cc(CN2CCC(N=c3nc[nH]c4sc(C(=O)N5CCCC5)c(C)c34)CC2)ccc1OCCO	585294454	RPWRWDSMOQCMCZ-UHFFFAOYSA-N	539.702	3.504	0	40	KHAB	
COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1	927555	YEYDMGFIAXYCJZ-UHFFFAOYSA-N	502.575	3.960	0	40	KHAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)cc2)nc(OC)n1	2551761	PGMVHIDROGEETP-UHFFFAOYSA-N	563.661	3.940	0	40	KHAB	
O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1ccc(Br)cc1Br	2621993	IWWDMKQUQBJLML-HXUWFJFHSA-N	507.182	3.934	0	40	KHAB	
Cc1cccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)OCC(=O)Nc2cccc(C)c2C)C3=O)c1C	6166153	JDWRTDXTNIIYMD-OAQYLSRUSA-N	585.613	3.882	0	40	KHAB	
O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C(=O)C2(S(=O)(=O)c3ccccc3)CC2)CC1	11847328	QCLLJGZRKXSNIO-UHFFFAOYSA-N	502.592	3.681	0	40	KHAB	
COC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccncc2)c1	13031069	UQTMSBNSLTUTIZ-AREMUKBSSA-N	514.586	3.550	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)c2)cc1	13147742	ORAWHJGMAZOYCA-UHFFFAOYSA-N	512.540	3.712	0	40	KHAB	
CCOc1cc(/C=C2\CN(CC)Cc3c2nc2ccccc2c3C(=O)O)ccc1OCC(=O)N1CCOCC1	16043802	WMZNGFJATQSIGG-RCCKNPSSSA-N	531.609	3.945	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)CC)N3CCN(c4ccccc4)CC3)cc2c1	20080552	QYJGOMYYYJRJCB-RUZDIDTESA-N	501.635	3.970	0	40	KHAB	
Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2ccc(F)c(Cl)c2)cc1	20097813	DUNBYZZVGFUXKS-DHUJRADRSA-N	522.042	3.957	0	40	KHAB	
O=S(=O)(NCCCN1CCN(CCCNS(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc2ccccc2c1	22585412	LZRITSCFYVMBPK-UHFFFAOYSA-N	580.776	3.648	0	40	KHAB	
COc1cc(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)c(C)c2)cc(OC)c1	33598394	BBCOICKEIPCAAV-UHFFFAOYSA-N	502.520	3.748	0	40	KHAB	
CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)CC2)c1	34797420	UVAHQLBZTKQNRX-PUZWTLIVSA-N	507.649	3.837	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccc(C)c(C)c2)cc1OC	38145956	REUIGQIYJPCKGV-LXFBAYGMSA-N	549.624	3.713	0	40	KHAB	
CCn1cc(C(=O)N(C)Cc2ccccc2)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1	67337997	UQXIYSWORXRQAZ-UHFFFAOYSA-N	516.067	3.648	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CCC2)cc1	68604612	XLXFHHLCGCLJFP-UHFFFAOYSA-N	619.831	3.778	0	40	KHAB	
Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccc(F)cc3)c2cc(=O)n1CCCN1CCOCC1	97945660	VDGVQFKQALNCIZ-UHFFFAOYSA-N	533.629	3.782	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	100095845	ALTMXIWGYYQTIO-CQSZACIVSA-N	545.441	3.978	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	100095849	ALTMXIWGYYQTIO-AWEZNQCLSA-N	545.441	3.978	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(OC)cc3Br)c(=O)n2[C@H]1c1ccc(OC)cc1	100263879	VZYGDSYFMSRKIQ-JGTYQCAFSA-N	587.492	3.977	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1	100284086	TWZRMOOXFUTURV-XMMPIXPASA-N	529.622	3.846	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O	100370211	GBDZOIBRFHWCML-UPVQGACJSA-N	532.601	3.584	0	40	KHAB	
COc1ccc(CCN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1OC	150372319	GRBSJHFFFZQMLR-XYFQYJLHSA-N	662.719	3.621	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1	216003827	WZWPOTJQDMEHNQ-UHFFFAOYSA-N	523.596	3.639	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222559175	GZLVQJLVMYWSFX-DEOSSOPVSA-N	532.037	3.631	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223211094	PXZXMXMNKAOHFQ-HHHXNRCGSA-N	554.688	3.523	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)NCCOC)c2ccccc2)cc1	223449771	JIEMNEUXGWZOEF-NDEPHWFRSA-N	555.672	3.589	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224617580	FWCGKFWZLGZWNU-XMMPIXPASA-N	503.640	3.500	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225244728	NZUXWFGSBMEHIN-OAQYLSRUSA-N	538.066	3.558	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225683278	IVMVSMOUUVEBMJ-KRWDZBQOSA-N	542.471	3.544	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	245230264	OLLJBESIBJWEEF-XROJAWHSSA-N	563.720	3.605	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260790271	LZURHDNZUWRVTH-RUZDIDTESA-N	515.676	3.718	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260884262	PJPKMUQFSLNFDN-GOSISDBHSA-N	554.507	3.556	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1	260913048	YGHRIRZLMCDTRF-OAQYLSRUSA-N	541.645	3.972	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCCO2	260951018	JUHNTUUOYDUYLF-GOSISDBHSA-N	552.093	3.599	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	260964591	HXEIJGLCWXJRIS-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1	408557691	HJENECWDOIXCGS-UHFFFAOYSA-N	519.417	3.996	0	40	KHAB	
CCOc1ccc(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1NC(=O)c1ccccc1	408587380	UNJVKNNFFXGVMI-UHFFFAOYSA-N	512.540	3.712	0	40	KHAB	
COc1cc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccc(OC)c(OC)c3)cc2)c(OC)cc1Cl	408597726	XODRQYKAJOEHKN-UHFFFAOYSA-N	565.044	3.913	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1OC	408617902	HPYYXTRVXYPQOK-UHFFFAOYSA-N	564.035	3.874	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)cc2)c1	408695164	LRNHTMPZEJAXLV-UHFFFAOYSA-N	527.668	3.976	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(C)cc1	408825255	IAMRRSODKWCERB-ZRELAVNMSA-N	604.466	3.729	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccccc1OC(C)C	408834505	ULPZNPFNINYBFQ-RQLGBQGVSA-N	513.015	3.945	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1I	409009730	BPOAGUJXTJOTBK-PXLXIMEGSA-N	635.480	3.618	0	40	KHAB	
CS(=O)(=O)CC[C@H](C(=O)OCC(=O)c1cccc2ccccc12)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O	409178406	HIJHLMXDNLNLCQ-OAQYLSRUSA-N	548.400	3.972	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)O)C1=O	409275271	SYHXIIBFCLZLEN-RQZCQDPDSA-N	521.345	3.596	0	40	KHAB	
CCc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](Cc3ccccc3)NC(=O)C2)on1	643559380	UJUHFPGNUDVMBD-QFIPXVFZSA-N	539.032	3.663	0	40	KHAB	
Cc1ccc(C(=O)N2CCC3(CCCCOC[C@@H]4CCCN4C(=O)c4ccccc4OC3)CC2)c(=O)n1C	643564052	ZXGGMMQCTCTYMT-QHCPKHFHSA-N	521.658	3.800	0	40	KHAB	
COc1cccc(CCCNC(=O)[C@@H]2CCC(=O)NC3(CCCCC3)C(=O)N[C@@H](C(C)C)COc3ccccc3C(=O)N2)c1	643578775	QFNRDDSUSVUMRW-WUFINQPMSA-N	606.764	3.675	0	40	KHAB	
Cc1c(N2C(=O)S/C(=C3/C(=O)Nc4ccc(Br)cc43)C2=O)c(=O)n(-c2ccccc2)n1C	1248714	WQDBHJCWGLGEOV-FBMGVBCBSA-N	511.357	3.810	0	40	KHAB	
COc1ccc(C(=O)c2cn(CC(=O)Nc3cc(OC)cc(OC)c3)c3cc4c(cc3c2=O)OCCO4)cc1	2691667	VJOFGAXRPPKJAR-UHFFFAOYSA-N	530.533	3.668	0	40	KHAB	
O=C(C[C@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O)NCc1cccs1	2967707	NTJXHDKTLUVJRG-HXUWFJFHSA-N	509.657	3.595	0	40	KHAB	
COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1	8696077	UKYYGYVDHMXJIB-HHHXNRCGSA-N	598.077	3.904	0	40	KHAB	
CCOC(=O)[C@@](NC(=O)N(C1=NC[C@@H](C)S1)c1cccc(C)n1)(OCC(F)(F)F)C(F)(F)F	9353349	BYCCAQUCHNPCLX-PIGZYNQJSA-N	502.437	3.798	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC(C)(C)C)c3ccc(O)cc3)n2)o1	12477496	AMGVTBLNSHQPLS-JOCHJYFZSA-N	508.604	3.693	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)o1	12702777	LFELIRFXYUWIJX-SANMLTNESA-N	514.586	3.776	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)c(Cl)c1	12709046	XACCVNWCEGDFLY-JDPOQZCSSA-N	513.994	3.642	0	40	KHAB	
COc1ccc([C@H](CC(=O)N2CCN(c3ccccc3F)CC2)N(C)S(=O)(=O)c2ccccc2)cc1	19936163	FUMFXRBVXGSDOO-SANMLTNESA-N	511.619	3.935	0	40	KHAB	
COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1	20080232	FRAPINACJHBWKM-MHZLTWQESA-N	531.636	3.750	0	40	KHAB	
COCCCN(C(=O)c1cc(-c2ccco2)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	23077908	DURYHBBUNGKNGT-UHFFFAOYSA-N	525.565	3.659	0	40	KHAB	
CCCNS(=O)(=O)c1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1OC	23510933	WMWKNEAJVSNYAO-UHFFFAOYSA-N	507.656	3.931	0	40	KHAB	
O[C@@H](COc1ccc(OC[C@H](O)CN2CCN(C/C=C/c3ccccc3)CC2)cc1)CN1CCN(C/C=C/c2ccccc2)CC1	33354830	SEGWBOXPYGSJHJ-SDDOLXSISA-N	626.842	3.828	0	40	KHAB	
O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1CCN1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1	35767879	RXEDVAGAHBXFDH-ALFLXDJESA-N	513.461	3.502	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)cc3C)S(C)(=O)=O)cc2)cc1	59887787	SLKQBAUQRZTMCE-UHFFFAOYSA-N	538.047	3.863	0	40	KHAB	
CCCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O	70670157	IWRKIHCCVLZYGK-DCEDVJGZSA-N	555.672	3.966	0	40	KHAB	biogenic
COCCNC(=O)c1ccc(Cn2c(SCC(=O)NCc3ccco3)nc3ccc(Br)cc3c2=O)cc1	98049395	MZDRJNQMIBLNCJ-UHFFFAOYSA-N	585.480	3.585	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2cccc(Cl)c2)cc1OC	100413145	NQMLKBYHRVAQKS-LVXARBLLSA-N	556.015	3.750	0	40	KHAB	
CC[C@H](Oc1ccccc1F)C(=O)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CC[C@H](C)C2	103167980	LSKOVUQFPQZCOW-MPGHIAIKSA-N	508.637	3.725	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	208363377	SIDIOJUPWYLOTL-KEQCBNTKSA-N	572.595	3.574	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222582516	WEUZJBCNYXUIHM-WMZHIEFXSA-N	552.535	3.980	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222661903	NZMQBTJKPPQXCY-VWLOTQADSA-N	618.550	3.618	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	222915314	LBPXONCYOFFQRB-RUZDIDTESA-N	501.693	3.951	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222968034	NNPCLPWSLFNHMS-MRXNPFEDSA-N	572.511	3.863	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223137502	NANAVEPZSXFGDF-QFIPXVFZSA-N	517.692	3.883	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223185627	QIBQRPGABONCNK-RBUKOAKNSA-N	538.508	3.710	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223264608	JUOFNQVNGJHBTC-NRFANRHFSA-N	528.458	3.515	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223651520	KAUNKKJIOPGLIA-DEOSSOPVSA-N	517.692	3.746	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2OC)c2cc(Cl)ccc2OC)cc1OC	223721435	SWPCGVSKCULLSB-UHFFFAOYSA-N	565.044	3.765	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCC1	223768458	XAAPIVONPSHNTM-IBGZPJMESA-N	506.068	3.891	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223817296	QGULRBHLAWJMSQ-KRWDZBQOSA-N	510.031	3.721	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223921100	QLPZJFKZQMRSOH-HNNXBMFYSA-N	538.453	3.614	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	224019767	WZIQMSLCBJZUMY-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224306533	LHJHFZKXITXYEG-JOCHJYFZSA-N	552.093	3.601	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224530187	GUVMVHHXOVBCCU-JOCHJYFZSA-N	538.508	3.795	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225520381	CYSFOXIDFYPBMG-AUSIDOKSSA-N	508.084	3.991	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	225582604	LRJSJJHRFWCBBF-HNNXBMFYSA-N	518.438	3.840	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	260571683	AYDHZZJARHLSTP-JOCHJYFZSA-N	583.707	3.770	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260751204	PVWKLHKMARAHCU-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	260765895	SYVIOXPMCDUNHE-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCCC)cc3)CC2=O)cc1	408651854	BJNCRTVOWRSLEJ-OAQYLSRUSA-N	524.570	3.745	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408908252	QSVKSXUBQXVMOL-XOYGFPHKSA-N	664.518	3.915	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cn(CC(=O)N5CCCC5)c5ccccc45)c(=O)n32)cc1	409151698	IQIZEGGTHMPPDM-CCLVUABDSA-N	598.725	3.773	0	40	KHAB	
COc1ccc(Cl)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n21	409155934	SBQUQMJTKNMXQZ-FSFYKJEYSA-N	610.132	3.850	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OCC(=O)N1CCCC1	409354588	IKCFLDDEZQLFID-XYGWBWBKSA-N	549.649	3.708	0	40	KHAB	
O=C1C[C@@H](c2cc(Br)ccc2OCC(=O)Nc2cccc(C(F)(F)F)c2)N2NC=NC2=N1	409369508	CFRXYOZEXLUCEG-HNNXBMFYSA-N	510.270	3.661	0	40	KHAB	
O=C(c1ccc(S(=O)(=O)c2ccc(Cl)cc2)o1)N(Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1	526052263	MHLUFKCCEYPODH-GOSISDBHSA-N	511.980	3.734	0	40	KHAB	
Cc1nccn1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)c(F)c3)C2)c1	585287284	MDGOVIPHQXSISP-UIOOFZCWSA-N	504.002	3.830	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(CCNC(=O)c2cccc3c2CN(Cc2ccccc2)CC(=O)NCCCCCO3)cc1	643573779	WOLIGGAXHOLBBG-UHFFFAOYSA-N	592.762	3.591	0	40	KHAB	
C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2C[C@@H](C)[C@H](c2c(Cl)c(C)cc4n[nH]cc24)C3)C[C@H]1C	1777699064	LFJQRYJTQCRQSF-YFVAEKQCSA-N	563.150	3.807	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)s3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	685396	RVBOZFAVEAGAAL-OWMRDYPQSA-N	549.468	3.640	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1cccs1	1832919	KDCOOHRZUSNOOX-CVGPFBNFSA-N	534.615	3.906	0	40	KHAB	
CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	2150732	XNFZKNNHRDFVAK-SLSDLSHTSA-N	500.599	3.626	0	40	KHAB	biogenic
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2162599	DJEICCSJYYTCQF-OFCKJYIJSA-N	510.571	3.664	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	3384595	XWGMNKRZWXVZBM-UHFFFAOYSA-N	540.648	3.948	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCC1)c1cccs1	6631438	FWYMFAREPFIVOM-FQEVSTJZSA-N	513.645	3.731	0	40	KHAB	
O=C(NCCNC(=O)C(Cl)(Cl)Cl)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	8781902	XOBMOUJVSOFRSL-UHFFFAOYSA-N	505.626	3.785	0	40	KHAB	
CCCCCN(C(=O)CCC(=O)OCC(=O)c1ccc(CCC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O	12864483	SBYKRTHLSXFHMA-UHFFFAOYSA-N	528.650	3.601	0	40	KHAB	
CC(C)C[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12	13688893	FAJWQPQVTPRPQA-MTBINSJKSA-N	508.553	3.906	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCc3ccncc3)C2=S)cc1	15321322	YITHAFKYCAXCDI-QHCPKHFHSA-N	520.586	3.971	0	40	KHAB	
Cc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)nc2c1C	17122301	RWQGRJCYLXIDJP-RTBURBONSA-N	530.716	3.919	0	40	KHAB	
COc1ccc([C@@H](C)NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	20011353	SSBNXUVCJHMXJL-GOSISDBHSA-N	520.648	3.922	0	40	KHAB	
CCCCNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3OC)N2C1=O	20642713	XSAMOWJRLPQXFL-FQEVSTJZSA-N	507.616	3.722	0	40	KHAB	
COc1ccc(CN(C(=O)c2ccc(CN3CCOCC3)o2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	38140266	ITLLWIJIWXXGFG-UHSQPCAPSA-N	565.642	3.938	0	40	KHAB	
CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)ccc1OC	100097142	NKIRHGGSLISKNW-UHFFFAOYSA-N	524.020	3.700	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	100304187	IZVDMOAHXRITKV-CINCIDGWSA-N	559.669	3.877	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)cc(C)c2[nH]c1=O	100375284	CPHQLDXPHMZCJR-JOCHJYFZSA-N	532.601	3.577	0	40	KHAB	
O=C(NC[C@H]1COc2ccccc2O1)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	103018011	BXENZTUERINASJ-NRFANRHFSA-N	546.020	3.560	0	40	KHAB	
CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)CC2)c1	103049320	CSMKFNJKMPZTGX-UHFFFAOYSA-N	561.726	3.802	0	40	KHAB	
CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]54)[C@@H]23)cc1	105685483	IKXRJUVYEZFYKB-BWLNYXSBSA-N	541.695	3.621	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1	109160255	SPBLYBPVOYEGML-INIZCTEOSA-N	538.047	3.943	0	40	KHAB	
NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2CC2CCC(C(=O)NCCc3ccccc3)CC2)cc1	150434537	MPLOMWYBILTLPK-UHFFFAOYSA-N	661.850	3.660	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1	222590545	UMIDTSBBDMJKDA-GOSISDBHSA-N	518.010	3.838	0	40	KHAB	
CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	222674640	KRRVARZANZEPON-IBGZPJMESA-N	556.637	3.946	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1	222835730	ULUPGSJODMXQPA-QHCPKHFHSA-N	537.682	3.979	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	222959337	PZXZLVHNURTQIE-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC[C@H]2CCCO2)cc1	223020834	IZMDIJYBVDOHDH-PQHLKRTFSA-N	577.747	3.853	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223210738	CSYSQDRRUFFQPJ-SANMLTNESA-N	565.692	3.656	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223242156	CXKBBGHUQLNFLO-AREMUKBSSA-N	567.708	3.554	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223422906	OFIPPMZGQXALBS-HHHXNRCGSA-N	539.673	3.930	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	223796681	YIJRHAZHKMJICC-LJQANCHMSA-N	515.582	3.714	0	40	KHAB	
Cc1cccc(OCCNC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)c1	223830461	HHAJIQIZGCQTKZ-UHFFFAOYSA-N	550.418	3.990	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223837158	KNNJRVWYBOEKSA-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224068435	GTYPNMINRJMEIF-MRXNPFEDSA-N	589.471	3.528	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	224081746	PMUPAIFKBZJLHD-LJQANCHMSA-N	513.635	3.931	0	40	KHAB	
COc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1	224204167	MUPHGCFMUQXVHX-MRXNPFEDSA-N	501.432	3.739	0	40	KHAB	
C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	224294144	CXHVHLYKAJLAKO-JOCHJYFZSA-N	587.720	3.613	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224394398	MAOVBGHXBZBEEA-QHCPKHFHSA-N	547.649	3.577	0	40	KHAB	
COc1ccccc1N(CCCC(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)no1)S(C)(=O)=O	224475963	CDGYDNCMGAFXHR-UHFFFAOYSA-N	500.621	3.905	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccccc2Cl)cc1)c1ccc2c(c1)OCCO2	224817487	UPYRFNATUIULJT-UHFFFAOYSA-N	517.003	3.886	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225191045	BRLFVGUXXAQAPX-XMMPIXPASA-N	545.702	3.646	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225346629	IMZYFBZPSYCCIB-VWLOTQADSA-N	562.708	3.703	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	225456146	SHWBMCLNGSYXLG-LJQANCHMSA-N	604.523	3.825	0	40	KHAB	
Cc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260825664	ZRIVCEBDSDKGKC-OAQYLSRUSA-N	543.686	3.746	0	40	KHAB	
COc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)C1	408574092	CBXDKVWJVUIGCE-JOCHJYFZSA-N	501.583	3.999	0	40	KHAB	
Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)CC2)c1C	408595608	SJGCJDGRBXSVMZ-UHFFFAOYSA-N	507.656	3.852	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OCC(=O)OC(C)C	408602483	OPOWLOVSRMUTPQ-QRVIBDJDSA-N	524.595	3.647	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1cccc(Cl)c1Cl	408687307	OSCDLUCKGRIVEE-ZHDBJLHOSA-N	513.377	3.894	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1	408690096	TZUVAKMFGSRHOZ-UHFFFAOYSA-N	504.495	3.684	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1	408771704	BFFFIWKWNLPBOH-JAORQVBISA-N	531.055	3.888	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(OC)c(OC)c(OC)c4)c(=O)n32)c(OC)c1	408975367	ATYJHYFMOMZKMW-FUFNRSNVSA-N	601.681	3.917	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OC(C)C)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409018844	WUWIPCLXRUQPJY-XOBACGFXSA-N	541.025	3.968	0	40	KHAB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1OC	409273568	JYIHTFCTBPFMRB-NGYBGAFCSA-N	571.352	3.963	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OCC	409365450	ZLLRPYJCRTVGJM-UCQKPKSFSA-N	524.595	3.648	0	40	KHAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccncc5)ccc41)CC[C@@H]3O)N(Cc1ccc(Cl)c(F)c1)C2	514287621	RGAIFVRXKKWTAL-KNZZUVOKSA-N	609.098	3.721	0	40	KHAB	
CCc1nccn1CCCOc1cc(CN2CCOC[C@@](O)(COc3cccc(C)c3)C2)ccc1OC	585274554	ZVZQIVXBJIFDBP-GDLZYMKVSA-N	509.647	3.874	0	40	KHAB	
COc1cc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)ccc1OCCCN1CCCCCC1=O	585279671	FLOZPTJTHBFXFW-GDLZYMKVSA-N	530.637	3.648	0	40	KHAB	
COCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)Cn2nc(C)nc2C)Cc2ccccc21	643571532	CTFXBDSKKQCQLG-UHFFFAOYSA-N	553.107	3.853	0	40	KHAB	
CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccc(F)cc2)CCC(=O)N(Cc2ccccc2)CC(=O)N1	643577103	FPWYKNWIFGVIQJ-URLMMPGGSA-N	602.707	3.625	0	40	KHAB	
O=C1N[C@H]2CCN(C(=O)CCCc3ccncc3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037957007	ADGFCSCOGDSSQY-SSBOKUKZSA-N	558.723	3.612	0	40	KHAB	
C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1Cc1ccco1	930608	SYNYXIPHBBTSMF-IRXDYDNUSA-N	503.650	3.840	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2162714	TVDCQWPRXGPIFZ-MZANGIHLSA-N	540.597	3.673	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCc2nc3ccccc3s2)C(C)C)c1	2640921	PPUSCUNAGCYCOK-QFIPXVFZSA-N	503.646	3.825	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)Cc2coc3cc4c(cc23)CCC4)sc(C(=O)N(C)C)c1C	3308779	NJSQOAQQMQEXGB-UHFFFAOYSA-N	512.584	3.894	0	40	KHAB	
COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4ccc(Cl)cc4)c(=O)n2C3)cc1	4150083	YKBBOJSHTHFCBV-DLBZAZTESA-N	529.018	3.962	0	40	KHAB	biogenic,in-vitro
COc1ccccc1CN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCC(C)C)c1ccc(F)cc1	6134472	NQBDJCHMJOVUKQ-QFIPXVFZSA-N	527.622	3.518	0	40	KHAB	
Cc1ccc(C)c(Cn2nnc3c(=O)nc(C4CCN(S(=O)(=O)c5cccc6ccccc56)CC4)[nH]c32)c1	6161759	QTFOCIZLPYOCOJ-UHFFFAOYSA-N	528.638	3.901	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c2ccccc12	8425530	SJVSIXCQMZTHDY-KMBIYUNPSA-N	530.602	3.674	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	8438630	RSVAVRYPELUSOI-FGSNJIQSSA-N	551.665	3.789	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2c1CCN(C)C2	8880798	SYFPWBKJRVWVBC-MRXNPFEDSA-N	505.662	3.728	0	40	KHAB	
C[C@H](NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)C12CC3CC(CC(C3)C1)C2	12528966	GGZKSLMRYABMSX-WDGLFACQSA-N	507.608	3.942	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccco2)cc1	12716243	IEDSWDOAUKQDDX-HSZRJFAPSA-N	506.563	3.528	0	40	KHAB	
CCN(C(=O)COC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12)[C@H]1CCS(=O)(=O)C1	17596037	VNFWWJQNOOPXLQ-SFHVURJKSA-N	531.428	3.857	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2ccccc2C)cc1	19855858	WCHHXGLLKWOMPC-UHFFFAOYSA-N	507.612	3.610	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(OC)c(OC)c3)cc2)cc1	20020505	FLERSEVKTWHPTC-UHFFFAOYSA-N	500.573	3.599	0	40	KHAB	
O=C1CS[C@@]2(C(=O)N(CN3CCN(Cc4ccccc4)CC3)c3ccccc32)N1c1ccc(F)cc1	20038490	KKVGLXOGILJZET-NDEPHWFRSA-N	502.615	3.880	0	40	KHAB	
CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c(=O)[nH]c1=O	23078618	UCRXICVWFHTYRQ-UHFFFAOYSA-N	505.550	3.566	0	40	KHAB	
COCCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c1	38140788	NRGBQIKNCSUWPE-UHFFFAOYSA-N	548.665	3.598	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3cc(Cl)ccc3C)S(C)(=O)=O)cc2)n1	59852477	DDFJMRXCMUGJLH-UHFFFAOYSA-N	552.078	3.733	0	40	KHAB	
Cc1ccc(OCC(=O)N2CCN(c3oc(-c4ccco4)nc3S(=O)(=O)c3ccccc3)CC2)cc1	64789743	JYRDVFCQMOAGMB-UHFFFAOYSA-N	507.568	3.803	0	40	KHAB	
CCCOc1ccc(N2C(=O)C[C@H](NCCCCCCN[C@@H]3CC(=O)N(c4ccc(OCCC)cc4)C3=O)C2=O)cc1	100095746	UIZBCCFUSRDCKD-HNRBIFIRSA-N	578.710	3.968	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccc(-c4ccccc4)cc2)c2sc(=O)[nH]c2S[C@H]31	101113019	AENRQRIYZAWLBK-ZKZQFFTLSA-N	518.616	3.661	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(NCCCN3CCCC3=O)s2)cc1	101263203	VMZQCRTYNSTYEC-UHFFFAOYSA-N	533.697	3.850	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cccc(N2C(=O)/C(=C\Nc3cccc(S(N)(=O)=O)c3)c3ccccc3C2=O)c1	103005010	PBEFAAOURCEKDC-BWAHOGKJSA-N	604.666	3.783	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCC(N(C)C)CC4)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1	105499454	OFIBHFLRAXXOCB-LMTOTAIGSA-N	566.749	3.644	0	40	KHAB	
COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)c1	111880902	QVBNXFCKNJHICD-GFCCVEGCSA-N	500.857	3.911	0	40	KHAB	
COc1cc(-c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)c(OC)c2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O	195528852	CJSSMRCFEKDGAA-JEPLHSJTSA-N	536.584	3.994	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222499280	POVDRPQRVOMMFP-HSZRJFAPSA-N	517.692	3.882	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	222918817	RWNXCQOKONPDFY-JOCHJYFZSA-N	508.084	3.789	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223012674	LSODQEUSMLMQQR-AWEZNQCLSA-N	548.862	3.561	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1	223073267	SCLNVWUPLDWEOO-NDEPHWFRSA-N	520.073	3.971	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223425654	ZIBLEVFUUJDVTA-AREMUKBSSA-N	555.672	3.685	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223770888	GMKKPKCLEMQSEM-AREMUKBSSA-N	558.100	3.745	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223994222	XCTAAURYFLGQPL-HHHXNRCGSA-N	567.708	3.636	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224138764	OIXLSLMQLLTIFJ-QHCPKHFHSA-N	507.603	3.597	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224241380	LXAZJRNWWQDLAC-NRFANRHFSA-N	513.582	3.723	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224466123	CNGVFMOLQKGVSY-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224689095	ROMYLXKKKFXLAD-MRXNPFEDSA-N	636.350	3.762	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224770139	RTTKMOJHDXENNX-RUZDIDTESA-N	535.682	3.960	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224958122	NJHUDHQEXLJTIV-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225002258	UWZNWPIAOWNOKL-HXUWFJFHSA-N	503.665	3.528	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	225664772	UPLKWKPGJVZJET-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225724833	JBRWPEZUOSINMZ-GOSISDBHSA-N	564.502	3.563	0	40	KHAB	
CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C	253612471	QZJJDOYZVRUEDY-BUUNFMJXSA-N	560.728	3.723	0	40	KHAB	biogenic
CCCn1cc(Cl)c(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)n1	257209662	BRJDZGAFOINLAQ-UWJYYQICSA-N	509.434	3.759	0	40	KHAB	
CCOc1ccc(N(CC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)S(=O)(=O)c2cc(C)ccc2OC)cc1	260733872	FKCZECWWAYHNBF-RUZDIDTESA-N	554.621	3.565	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260929833	HJZKEHIJLSSMQD-AVRDEDQJSA-N	554.109	3.845	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(OC)cc3)n2CC)c1	408595054	GESBCSVXXALGIF-INIZCTEOSA-N	511.604	3.705	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc(C(=O)OC)c1	408623754	YXAPOOPMCVOLDE-UHFFFAOYSA-N	523.778	3.625	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	408626310	WJJBZJPSSCQFQV-UHFFFAOYSA-N	542.610	3.950	0	40	KHAB	
CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccco4)cc3)CC2=O)cc1	408637206	HKDAUMDWQPBRBC-HXUWFJFHSA-N	519.506	3.845	0	40	KHAB	
CCc1cccc(CC)c1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	408679588	CREIVZXXHAAHPS-QOVNPHLHSA-N	500.595	3.712	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408905751	DHWHHIIEHZGKAN-FGGAIWKESA-N	557.466	3.968	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408914141	VRRIJCIIVQMDOK-IMEWXKHHSA-N	531.005	3.998	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409033619	MIYIPQOBLLCBPP-SFKHYTNKSA-N	646.674	3.707	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409038927	FYPDVGUGIHDYRR-JAYSWQADSA-N	550.633	3.519	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1cccc(OC)c1	409118673	PKZJYARGECAIJR-KZYHYKASSA-N	551.624	3.575	0	40	KHAB	
CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)c(OCC)c1	409197868	QOUDUHPNNGLTCO-HZHRSRAPSA-N	511.600	3.996	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@H](C)NC(=O)c1ccccc1Cl	409349895	RYAANDKVEVFZEE-AWEZNQCLSA-N	501.996	3.960	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)OCCO2)OCCO3	919343	BFZTYJJVQWEWSO-UHFFFAOYSA-N	512.584	3.594	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(OC)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O	1375611	IFEAJUUQLIPJFI-DEOSSOPVSA-N	518.618	3.857	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	2286101	JEMOPHGVTPVTLA-LYFUXTGPSA-N	517.390	3.640	0	40	KHAB	
CS(=O)(=O)c1ccc2nc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(Cl)cc3)sc2c1	3194189	OLOUQOUOWADTGH-QGZVFWFLSA-N	514.050	3.535	0	40	KHAB	
COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cc1OC	10041392	XKMAMEGFCNAQGT-VZUCSPMQSA-N	501.996	3.546	0	40	KHAB	
O=C(NCC(=O)N(c1ccc(F)c(Cl)c1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1	12485915	MQVSEDYQXLYFJH-CYFREDJKSA-N	513.953	3.872	0	40	KHAB	
COc1ccc(CCN(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1	12486932	QUCUDCHKQJJIFQ-MHZLTWQESA-N	515.566	3.740	0	40	KHAB	
COc1ccc(NC(=O)CSCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1	12872860	GMZMMZNGOOWMPZ-UHFFFAOYSA-N	505.662	3.879	0	40	KHAB	
COc1ccc(OC)c([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1	13029042	YFMPNLHESANKAM-VWLOTQADSA-N	505.575	3.726	0	40	KHAB	
CCCOc1ccc(N2C(=O)CS[C@]23C(=O)N(CN2CCC(C(=O)OCC)CC2)c2ccccc23)cc1	15082432	QUYTXCXRLMHHNM-MUUNZHRXSA-N	523.655	3.987	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	16691446	RBBXITPXXAHBSM-QKSFETHESA-N	506.624	3.984	0	40	KHAB	
CS(=O)(=O)CC[C@H](C(=O)OCc1ccc(Cl)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O	24522239	SBBUVVPVYSEORG-QGZVFWFLSA-N	504.775	3.790	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl	59837983	AWEFYGGGOUYQMN-UHFFFAOYSA-N	606.166	3.683	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1	59924053	QEMDZKCNJDPDAN-UHFFFAOYSA-N	573.697	3.576	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H](C)NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3c4ccccc4C(=O)N23)cc1	70701591	IMDLEIHGAJGDEZ-YFCOXDMTSA-N	522.605	3.510	0	40	KHAB	biogenic
Cn1c(=O)c2c(nc(Oc3ccc(Br)cc3)n2Cc2ccc(Br)cc2)n(C)c1=O	97949475	BQCLLYHBHKCXPT-UHFFFAOYSA-N	520.181	3.799	0	40	KHAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1	97982881	NEGZLSQFPGYNGY-UHFFFAOYSA-N	572.011	3.692	0	40	KHAB	
COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1SCC(=O)Nc1ccc(F)cc1	97985071	IXAZSOQHWDREAE-UHFFFAOYSA-N	624.720	3.860	0	40	KHAB	
O=S(=O)(c1cccc2c(S(=O)(=O)N3CCO[C@@H](COc4ccccc4)C3)cccc12)N1CCO[C@H](COc2ccccc2)C1	98042764	GRZMUYLUTQYHPQ-HNRBIFIRSA-N	638.764	3.777	0	40	KHAB	
COc1ccc([C@H]2NC(=O)N(C)C3=C2C(=O)N(c2ccc(N4CC5=C(C4=O)[C@@H](c4ccc(OC)cc4)NC(=O)N5C)cc2)C3)cc1	98048344	JXIJWFFGDGRABG-LOYHVIPDSA-N	620.666	3.698	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	100223606	CNJTZSWYMNELAT-QFTJCQGQSA-N	531.428	3.941	0	40	KHAB	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2O)c1	102938252	GOQCAEJOVDZBSU-IBGZPJMESA-N	555.678	3.959	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	103405249	IXDFUDRXDYAWNZ-PIJNJCDPSA-N	552.656	3.588	0	40	KHAB	
CSC[C@@H](NC(=O)[C@@H](CSC)NC(=O)COc1cc2c(c3oc(=O)cc(-c4ccccc4)c13)CCC(C)(C)O2)C(=O)O	103514692	LOHSFCIPKICUKD-NHCUHLMSSA-N	614.742	3.723	0	40	KHAB	
COc1ccc(C(OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OCC(=O)O)(c2ccccc2)c2ccccc2)cc1	106092217	KHIYXRJNGOWIGF-HZFUHODCSA-N	572.614	3.620	0	40	KHAB	
COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccccc1	106624695	CSYLAKKNXYHMLN-UHFFFAOYSA-N	543.667	3.704	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222843188	ZOVMVFCYHHTPSK-HSZRJFAPSA-N	533.691	3.582	0	40	KHAB	
O=C(NCc1cccnc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223295529	FTRRPXYTOXDEGZ-JGCGQSQUSA-N	614.724	3.568	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223470489	ZYYKKEOJQIDQAJ-VWLOTQADSA-N	529.609	3.507	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223574950	PZSLOMSGWSEDTQ-HSZRJFAPSA-N	537.682	3.893	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223735483	JWVJTBMKTAGWBU-CPJSRVTESA-N	551.640	3.525	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	224023249	SNVXSMXINJVUTH-RUZDIDTESA-N	517.692	3.965	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224027783	FEDHZCUXTCEURH-RUZDIDTESA-N	575.728	3.736	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224056404	NXWVFSONWRSESZ-KWXIBIRDSA-N	515.654	3.802	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1	224070403	OLQBDKKRQSWGRG-QHCPKHFHSA-N	537.682	3.877	0	40	KHAB	
O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224282149	OMYALAXGNXWHLU-UHFFFAOYSA-N	578.112	3.515	0	40	KHAB	
COC(=O)c1cc(NC(=O)c2ccc(OC)c(CN(c3ccc(F)cc3)S(C)(=O)=O)c2)cc(C(=O)OC)c1	224764036	RRGTVESNNDHSFP-UHFFFAOYSA-N	544.557	3.626	0	40	KHAB	
Cc1ccc2c(c1)O[C@H](C(=O)NCC1(c3ccccc3)CCOCC1)CN2S(=O)(=O)c1ccccc1	224802529	IQRLQFYAOANKKJ-SANMLTNESA-N	506.624	3.816	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225127619	HCVDXPZEKPSGFC-MHZLTWQESA-N	573.662	3.904	0	40	KHAB	
CC(C)(C)c1ccc(-c2noc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)cc1	225542273	WPPRCBFSTXXLOR-GOSISDBHSA-N	500.596	3.890	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225716756	YCJQVUNVTPKTEK-IBGZPJMESA-N	568.534	3.803	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	225757750	CVHLMUMJDPWQKG-CPJSRVTESA-N	533.691	3.582	0	40	KHAB	
CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1NC(=O)c1ccccc1	408597965	XAHXXKQEZZIHCG-UHFFFAOYSA-N	514.556	3.942	0	40	KHAB	
COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2Cl)cc1	408635567	DZVHCSCDZHNMMW-UHFFFAOYSA-N	504.948	3.954	0	40	KHAB	
NC(=O)C[C@H](C(=O)OCc1ccccc1F)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21	408666525	UZSSTZGRZWTIRR-VRTXKXEJSA-N	567.400	3.706	0	40	KHAB	
CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(C(=O)OCC(C)C)cc4)c3)C(=O)[C@H]12	408678526	BQMWWGHIEJWHIJ-KIKDMBQDSA-N	530.577	3.997	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cccs1	408773796	JEXSDYANNSSZOK-XGHXRCDJSA-N	549.468	3.640	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OC(C)=O)c(=O)n2[C@H]1c1cccs1	408776426	OARPRPFLDGFELH-VZZQTLFRSA-N	720.348	3.994	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4cccc(C(=O)O)c4)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408827546	KHPDOWRKHKDQSZ-DQARITGZSA-N	598.633	3.804	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OC	408922235	ODIXBJRWEJXCPK-SJJVXOANSA-N	536.650	3.993	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408944446	MMLORKJJXPWOEG-MJRUJHQZSA-N	552.649	3.613	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(OC)c(OC)c(OC)c4)c(=O)n32)c(OC)c1	408975368	ATYJHYFMOMZKMW-PRLWALMFSA-N	601.681	3.917	0	40	KHAB	
COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC	409163327	PQOKZIKBERBTII-MFOYZWKCSA-N	600.362	3.666	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br	409398279	CMTGEFMZDVLUKY-NVNXTCNLSA-N	541.738	3.517	0	40	KHAB	
CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)CCc2nc(C(C)C)no2)Cc2ccccc21	643579458	AAHRKARPAMCGNL-UHFFFAOYSA-N	511.667	3.782	0	40	KHAB	
CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(F)cc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	1615161935	YPDRFXVZKDZKDB-VMPREFPWSA-N	602.707	3.769	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCCC(C)C)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6601383	GLPXMYVBTPIZDU-QHCPKHFHSA-N	541.649	3.908	0	40	KHAB	
CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](/C=C/c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	9070176	ICQRHWZTRCOZOC-WXQNSDNISA-N	513.619	3.590	0	40	KHAB	
O=C(CSc1nnc(COc2ccccc2Cl)o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	12566477	UWKUIJQPFYYFAK-UHFFFAOYSA-N	509.009	3.817	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)o1	12703808	YZYURWLEXNBFJG-URXFXBBRSA-N	527.025	3.703	0	40	KHAB	
COc1ccc(CC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1OC	13013931	HNZOAMBGUXGWAA-UHFFFAOYSA-N	518.614	3.651	0	40	KHAB	
CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)[C@H](C)N1C(=O)[C@@H]2CCCC[C@H]2C1=O	13098652	UXUIXYUAQQLGMD-NWANDNLSSA-N	506.349	3.979	0	40	KHAB	
COCc1cccc(N2C(=O)C[C@@H]([C@@H]3C=C(C)[C@H]4C(=O)N(c5cccc(COC)c5)C(=O)[C@H]4C3)C2=O)c1	13571979	ZBWYVZCZEVKCGU-IQMDFIRISA-N	502.567	3.631	0	40	KHAB	
C[C@@H]1CCc2sc(C(=O)OCC(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc2C1	16050343	YLWMDOSTKKCZFY-GOSISDBHSA-N	512.653	3.716	0	40	KHAB	
CN(C)S(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2-n2ccnc2)cc1)c1ccccc1F	20110756	RAMSKKLBAMPEEF-UHFFFAOYSA-N	507.591	3.754	0	40	KHAB	
COc1ccc(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1OC(F)F	35671680	PXYHZHPXMKSTNJ-SFHVURJKSA-N	503.589	3.798	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c(Cl)c2)cc1	60028511	XFFUSLAHOOBVGM-UHFFFAOYSA-N	534.059	3.596	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1N	100324111	YDWWGTKTSCONJG-JOCHJYFZSA-N	539.539	3.946	0	40	KHAB	
CCOc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCc1ccccc1Cl	105251919	KDTNKFZHIFAQHH-UHFFFAOYSA-N	524.803	3.565	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1	222447722	FSFSEVAJGYJZLA-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
CC(C)OCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222877236	TUIRHSVQLDSUTA-HSZRJFAPSA-N	561.720	3.891	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223033361	YWBCUMUDVHXVHP-LJQANCHMSA-N	534.000	3.987	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223254023	BWHYEJPBJKJIJJ-QHCPKHFHSA-N	545.702	3.992	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCC1	223768544	IKTVVKNIKHJRNX-IBGZPJMESA-N	506.068	3.891	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223918682	XVJUGRNFYJNPEM-HXUWFJFHSA-N	567.550	3.622	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223994142	LPRAWBHEPYMOFS-MHZLTWQESA-N	567.708	3.636	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224498059	QYTCVFLQVMWSST-FQEVSTJZSA-N	518.438	3.842	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224504335	JOPJLDWJOKFJDB-NRFANRHFSA-N	547.480	3.689	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224573724	GILWTNYBKRUGBD-VWLOTQADSA-N	501.693	3.903	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225029446	JURXVPKAEJVANJ-XMMPIXPASA-N	525.671	3.868	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225470777	CUCSQSHXAZNYPH-PGRDOPGGSA-N	524.083	3.837	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225730049	UYMPTKNJFXZXHB-QFIPXVFZSA-N	585.508	3.698	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)Cc1ccccc1	260725342	UWFGKXZEKOEENR-PXJZQJOASA-N	549.693	3.514	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260776161	JHVPSYRCDBOSFX-GOSISDBHSA-N	522.067	3.591	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1	260945802	QJIRVIUNLCDUIT-OAQYLSRUSA-N	581.577	3.868	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	260992334	QDYDTXRFQGFWGD-RDGATRHJSA-N	501.693	3.834	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	261098923	VOMGEQYDESLCGW-ROUUACIJSA-N	556.498	3.995	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)sc2c1CCN(C)C2	408611360	UBQWWJITFLIOFM-UHFFFAOYSA-N	527.668	3.973	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1C(=O)N1CCOCC1	408714739	MPQMSVUSIVFZEL-UHFFFAOYSA-N	561.707	3.791	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408770340	WIVNXLDDUMAFOU-XQJRBFNUSA-N	563.495	3.948	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408770639	ZSXMBWVFDJTOTH-IZBTWGKQSA-N	587.492	3.977	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC)c(=O)n2[C@H]1c1ccc(Cl)cc1	408925377	JSXHROGKGPUKQN-PZHBDVNGSA-N	513.015	3.859	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409023558	YVIRVZMRKDHVKT-UTFSXQGBSA-N	622.703	3.943	0	40	KHAB	
COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409161948	XLKBSCGAUZWQFU-URFJJRPFSA-N	659.164	3.774	0	40	KHAB	
COc1cccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)c1	643558308	BWQHLFLGOFFJKJ-QFIPXVFZSA-N	502.011	3.534	0	40	KHAB	
CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CN3CCN(C(C)C)CC3)Cc3ccccc31)N2Cc1ccccn1	2037940855	UPZCHCGMVBETPL-IHLOFXLRSA-N	546.760	3.616	0	40	KHAB	
COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2NC(=O)c2cccc(F)c2)cc1	720289	ZSBJQHAZZOXYNW-JOCHJYFZSA-N	522.558	3.519	0	40	KHAB	
Cc1cc(N(C(=O)[C@@H]2COc3ccccc3O2)[C@H](C(=O)NC2CCCCC2)c2ccco2)ccc1-n1cnnn1	931132	NISCDCRXJVWJJL-SVBPBHIXSA-N	542.596	3.927	0	40	KHAB	
O=C(Nc1ccc(C(=O)Oc2ccccc2)cc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1	3015219	LHPMDULHHWVWQU-UHFFFAOYSA-N	545.411	3.942	0	40	KHAB	
NS(=O)(=O)c1ccc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1	3354045	KFRQKTCSXXKBMJ-UHFFFAOYSA-N	514.032	3.644	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N	6462164	QUYSWWVMIUBPCB-NRFANRHFSA-N	511.623	3.694	0	40	KHAB	
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)COc2ccc(OC)cc2)[C@@H]1OC	8385820	KFDDPVMIQMFHBI-JLIPXIIDSA-N	578.662	3.919	0	40	KHAB	
CCOc1ccccc1Nc1nnc(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)s1	12524878	SCRWUTNYVDJOIC-GOSISDBHSA-N	518.686	3.988	0	40	KHAB	
COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1S(=O)(=O)N1CCCCC1	12542010	YDJZENPOKYLFMC-DEOSSOPVSA-N	521.639	3.850	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3F)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)o1	12703350	CNJYYHRKVREPPE-DEOSSOPVSA-N	506.538	3.803	0	40	KHAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl)C(=O)NC[C@H]1CCCO1	25397631	FRQDRJVGBKIXPP-CZUORRHYSA-N	501.388	3.635	0	40	KHAB	
CCOc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)ccc1O	38145906	BNVMVJPYOUTTPS-HLADLETHSA-N	571.634	3.808	0	40	KHAB	
COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)c1OC	49766347	XZCANIDONXZXBA-HSZRJFAPSA-N	551.669	3.987	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC)c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC	59087108	LIDUHZUTPCEHQO-GJFKPFFXSA-N	501.608	3.782	0	40	KHAB	
O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F)Nc1cccc(Cl)c1	59671375	JUGYBRPXOJXLFH-NVXWUHKLSA-N	532.844	3.955	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1)S(C)(=O)=O	59885793	GSNDNTULPRNYJQ-UHFFFAOYSA-N	531.656	3.826	0	40	KHAB	
CCn1cc(C(=O)NCc2ccc(F)c(Cl)c2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	102921216	SCNKRLVZIMNQPU-UHFFFAOYSA-N	534.057	3.753	0	40	KHAB	
CCOc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)cc1OCC	103044542	HEZRRMZBJVUYGR-GDLZYMKVSA-N	532.597	3.501	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc(I)c1OCC(=O)OC	214471551	NKPURXOJWKNFDN-WOJGMQOQSA-N	596.399	3.917	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222452311	BWDRAKDRWDDKOU-RUZDIDTESA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	222460116	OBKCAQXEWASHMP-VWLOTQADSA-N	528.074	3.801	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCCCOC(C)C)cc1	222795057	UDIVRRQJYAZQLD-NRFANRHFSA-N	552.137	3.919	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222807090	OYQMVUVRHPZPQN-HNNXBMFYSA-N	516.010	3.716	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	222810373	QIABZDSTZOQLFN-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222990346	SQAJFIUNBXJHJQ-RUZDIDTESA-N	553.681	3.761	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223133622	KNNUAAAZCMNRSD-DEOSSOPVSA-N	572.083	3.860	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223221176	WBBIHPTVVDGUKP-RUZDIDTESA-N	545.608	3.722	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223567179	ZTFSZMSWOYQUEO-MRXNPFEDSA-N	534.000	3.987	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223625190	NKTYAIOEWAMVDI-HSZRJFAPSA-N	533.691	3.502	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223851787	PTGIFNLCPOXNKG-AWEZNQCLSA-N	550.892	3.975	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223963584	YFMOBOOHCJIDKS-FQEVSTJZSA-N	567.550	3.622	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224046119	GUWZYMVNRDUKFP-VWLOTQADSA-N	501.693	3.836	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224348179	GSDZSWSUQFAMOO-JOCHJYFZSA-N	552.093	3.601	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224508408	XYQRJWDFXQNOLM-FQEVSTJZSA-N	547.480	3.689	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224581197	VHWBURLTJGOWCW-RUZDIDTESA-N	530.735	3.804	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224991171	JTBZUWPCUXZZSV-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225181265	NGPMUTUYSAVOTD-SFHVURJKSA-N	512.047	3.887	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225335189	AXLUKWRRFCWVTC-RUZDIDTESA-N	533.666	3.857	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225345631	SNHCORUYDZHIFM-GVAUOCQISA-N	509.647	3.593	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(I)cc1	225691085	DAFUWRAUERPUNF-MRXNPFEDSA-N	512.363	3.999	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260823909	XKLRQJZHYXWNPK-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260884107	OVSRHKSAUKELFD-MUUNZHRXSA-N	551.709	3.934	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260954588	FVBLVRPZGALKQG-LJQANCHMSA-N	503.640	3.630	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	261001258	RRHMBSCLXPFXLT-SFTDATJTSA-N	525.671	3.946	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	261016954	VMSGSLUPDVFYJY-URXFXBBRSA-N	547.718	3.972	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	408619894	OGWVQXPFSHBDEJ-QFIPXVFZSA-N	507.612	3.738	0	40	KHAB	
NC(=O)C[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21	408651164	GQBBSRPXKLTEDX-XVJHOOSSSA-N	611.865	3.903	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1ccc(Cl)cc1Cl	408663580	YRIULENFBCMKEF-LLVKDONJSA-N	519.168	3.975	0	40	KHAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)cc(C(=O)OC)c1	408680016	XRBBBPVVFWZGPR-UHFFFAOYSA-N	530.530	3.526	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408755026	XUFVDDFVULAYBL-CTJNPYBDSA-N	692.700	3.976	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O)Nc1ccc(N2CCOCC2)cc1	408961456	CJKLFLZLDRAQDF-UNOMPAQXSA-N	565.389	3.508	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409000398	SVNLYHKQVSTVNH-NFYDWNOTSA-N	572.595	3.794	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(I)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409034312	HHRUWKMKHWYSJB-AMXTYKKZSA-N	692.528	3.662	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409087128	GKXMPIPBROOOJG-FLWFWKMMSA-N	570.067	3.503	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c2=O)=N1	409150868	FEYIHQCPJRAQOQ-MGXIGDRJSA-N	584.723	3.937	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc(C(=O)OCC(=O)c3ccc(OC(C)=O)cc3)cc2)cc1	409182768	OCHWGYSPXJLBRW-UHFFFAOYSA-N	518.474	3.617	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)c1	409266621	QMQQTSSYERPZOJ-UHFFFAOYSA-N	561.410	3.856	0	40	KHAB	
C[C@@]1(N(CCNS(=O)(=O)c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)CCS(=O)(=O)C1	575424810	NTYBCIZICMRPJS-LJQANCHMSA-N	610.390	3.847	0	40	KHAB	
NC(=O)/C(CC1CC1)=C(\CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O	1560403708	COGXBFKVTLVBLZ-YJCCFKNTSA-N	516.495	3.982	0	40	KHAB	
COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2cc1OC	918851	LATQGLDQPOEOHX-UHFFFAOYSA-N	526.542	3.804	0	40	KHAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3cccc(Cl)c3)CC1)n2CCSc1nc2ccccc2s1	1279596	WANDIBNKYDCMTD-UHFFFAOYSA-N	554.101	3.805	0	40	KHAB	
COC(=O)C1=c2s/c(=C\c3ccccc3Cl)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1Cl	1831315	UBLWCDAJJIWHCH-PHCAOYFPSA-N	599.517	3.725	0	40	KHAB	
COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)CC(=O)N32)cc1	2112453	CJCICZCUARNRHC-NEKDWFFYSA-N	523.545	3.568	0	40	KHAB	biogenic
CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)OCC(=O)Nc1c(F)cccc1F	3376016	CRSATNYTZGSCKZ-INIZCTEOSA-N	501.349	3.761	0	40	KHAB	
Cc1cc2oc(=O)cc(COC(=O)CCCNS(=O)(=O)c3cccc4nsnc34)c2cc1Cl	3456793	BARGVGASYWFULJ-UHFFFAOYSA-N	507.977	3.561	0	40	KHAB	
Cc1ccc(-c2nnc(Nc3ccc(C(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NC[C@@H]1CCCO1	4030424	CQKZKUFCPGMJMC-NRFANRHFSA-N	517.611	3.905	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)[C@@]3(N[C@@H](CC(C)C)[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]43)c3ccccc32)cc1	8439646	RHPXSPCRSBATBH-GFGYWFAOSA-N	536.632	3.999	0	40	KHAB	
CN(C)c1ccc(NC(=O)[C@@H](c2csnn2)N(Cc2ccccc2)C(=O)CN2C(=O)c3ccccc3C2=O)cc1	8695966	OBDQERUWGJFMEU-AREMUKBSSA-N	554.632	3.609	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1OC	9694832	VGBXOTZAHYYQHX-UHFFFAOYSA-N	515.607	3.628	0	40	KHAB	
CCOc1cc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(C)=O)CC2)cc(OCC)c1OCC	14276847	KAHVXPKZAPSEHZ-UHFFFAOYSA-N	514.648	3.678	0	40	KHAB	
COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)c1OC	16035638	FPBFNCHVAKILLH-UHFFFAOYSA-N	531.627	3.812	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2cc(C)cc(C)c2)cc1OC	19855801	DKPVMFPNCUUOHX-UHFFFAOYSA-N	512.584	3.561	0	40	KHAB	
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)cc1	20061032	BWTBCXBAKJHRTD-UHFFFAOYSA-N	505.593	3.648	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(c2ccccc2)CC1	20080758	BUNZRXRSECCQGW-RUZDIDTESA-N	517.634	3.589	0	40	KHAB	
COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCC(C)CC2)c1	26119268	SNHFYOPJCRFNOA-UHFFFAOYSA-N	519.689	3.848	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2F)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1N	38145725	SPXPCXUDJBTWRC-QFIPXVFZSA-N	537.548	3.513	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c(OC)c1	38145819	YFSZJJVQGYAVLW-LVXARBLLSA-N	537.638	3.565	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)CC1	44848556	RRVDEZZBAMNJHD-QHCPKHFHSA-N	504.096	3.972	0	40	KHAB	
Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](C(=O)O)[C@H](C)O)C(=O)N32)cc1	70706653	XRYREAYTBCMORS-OGZQIAKDSA-N	552.587	3.523	0	40	KHAB	biogenic
Cc1cc(C)c(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)c(C)c1	72332029	HBSAREBXBOJJOO-UHFFFAOYSA-N	502.571	3.532	0	40	KHAB	
CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1	100339433	IXSLJDMVZXVRHR-LJQANCHMSA-N	534.729	3.760	0	40	KHAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)Nc2ccc(S(C)(=O)=O)cc2)ccc1Cl)C(=O)NCC1CCCCC1	102975552	GQBYSTKPAVUEDV-MRXNPFEDSA-N	557.090	3.786	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(O)c(OCC)c3)c2=O)=N1	103827542	BGPCIUBMCVPONC-LMSRTUJASA-N	552.649	3.700	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	216129319	AUXXKJXQSQOQSE-UHFFFAOYSA-N	593.525	3.825	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222791585	QPSHPTCVDAFCMT-JOCHJYFZSA-N	553.681	3.679	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223357584	GXRYMIJUUAEGNO-INIZCTEOSA-N	558.484	3.822	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223378940	URNAEZDDNLQTAN-AREMUKBSSA-N	588.126	3.899	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223405821	SEFCMBUMZRITPI-GOSISDBHSA-N	543.517	3.940	0	40	KHAB	
COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1	223530051	LOBCFDFEQOGSIF-MUUNZHRXSA-N	506.599	3.788	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223660823	QWAQYHHFIHSROC-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	223774639	NDHYWPIUCGVKHM-OAQYLSRUSA-N	511.619	3.883	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224665448	XGZKEIOFCCJOEA-GOSISDBHSA-N	539.073	3.568	0	40	KHAB	
Cc1cccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccccc2)c1C	224719238	BXQZGKVOQFBGHM-UHFFFAOYSA-N	507.656	3.647	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225242858	HZVZAJLNPMPMGF-OAQYLSRUSA-N	516.010	3.718	0	40	KHAB	
CC1(C)O[C@@H]2CC3(CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)CO[C@@]2(C)CC[C@@H]1O	257294667	QVFJOAMCDHZUKK-ZVDOUQERSA-N	502.471	3.718	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260813717	TUJQFUZVJZMXJX-OAQYLSRUSA-N	545.702	3.644	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260817842	WMWSIDBSZIPUBT-QGZVFWFLSA-N	512.047	3.886	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260922013	GSAXSCJNSLPLGH-NOZRDPDXSA-N	530.735	3.681	0	40	KHAB	
COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)c1	408659729	MTPVDLAUSWTQFT-ZDUSSCGKSA-N	525.783	3.963	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(Br)cc1	408682393	GFXHHHZWJFMCHX-XJWJWMFXSA-N	525.399	3.573	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)c(OCC(=O)OC)c(I)c3)c2=O)=N1	409041361	ZYRHQEMENFFFCU-BHSBJAHRSA-N	697.345	3.717	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC	409105942	KDFFZGRAGHLLDP-YBFXNURJSA-N	560.401	3.630	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O[C@H](C)C(=O)OC)c(Br)c3Br)C2=O)o1	409400764	QRHNLJKCJVFARM-QVASGMJFSA-N	616.215	3.633	0	40	KHAB	
O=C([C@H]1CCCN1S(=O)(=O)c1ccccc1)N1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1	643560374	PJYZWHUFCNSPQV-AREMUKBSSA-N	553.725	3.760	0	40	KHAB	
Cc1cc(C(=O)N2CCN(C(C)C)CCCN(S(C)(=O)=O)c3cc(Cl)ccc3C2)nc(N2CCCC2)n1	643560637	XTAITLIQVOCICW-UHFFFAOYSA-N	549.141	3.561	0	40	KHAB	
Cc1ccc(OCCNC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)CC(=O)N(C)CC(=O)N[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)c(C)c1	643574604	DDJPPZOXBJSEQZ-OQBISYOISA-N	733.866	3.594	0	40	KHAB	
COc1ccc(CCC(=O)N2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)c(OC)c1OC	1615106607	JMAFQLZGZGIGKQ-SSBOKUKZSA-N	633.786	3.853	0	40	KHAB	
CC(=O)N[C@H]1CCN(C(=O)C[C@@H]2[C@H](O)CC[C@@H]3[C@@]2(C)CC[C@@H](OC(=O)Nc2cccc(C(F)(F)F)c2)[C@@]3(C)CO)C1	4236735	BRUUDPGUZKDACN-JNGDMFNZSA-N	583.648	3.935	0	40	KHAB	biogenic,in-vitro
COc1ccccc1-c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=O)c4ccc(C(F)(F)F)cc4)CO[C@H]23)n1	5433959	BEMDQPSAQGPTRK-SEIRJHJZSA-N	500.477	3.548	0	40	KHAB	biogenic,in-vitro
COc1cc([C@@H]2c3cc4c(cc3O[C@@H](NNS(=O)(=O)c3ccc(C)cc3)[C@@H]2C)OCO4)cc(OC)c1OC	5956788	IHRHBTUTNJIKMJ-XQJWHOSWSA-N	542.610	3.719	0	40	KHAB	
O=C(CN1C[C@H](c2ccccc2)NC1=S)N(C1CC1)C1(C(=O)Nc2ccc(N3CCOCC3)cc2)CCCC1	8695905	MIFZFSFMYBSRLZ-AREMUKBSSA-N	547.725	3.697	0	40	KHAB	
CCOC(=O)c1ccc(S(=O)(=O)NCCCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1	13000281	GMOYMBOTTNEWAW-UHFFFAOYSA-N	505.593	3.747	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)ccc1Cl	19855915	RQHMCGSRVJGJHC-UHFFFAOYSA-N	518.975	3.978	0	40	KHAB	
CCN1CCN(C(=O)COc2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccc(C)cc3)cc2)CC1	19938097	DTQCHQVZWSKGGB-UHFFFAOYSA-N	507.656	3.933	0	40	KHAB	
Cc1ccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1	19941287	ZVFPPWHTFYOSNN-CFVYTDDHSA-N	501.624	3.692	0	40	KHAB	
C[C@H](NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	22365500	KQSJNAVVOWNXBJ-NSHDSACASA-N	513.852	3.694	0	40	KHAB	
CCCNC(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(Cc3cccc(C)c3)c2=O)cc1	35427886	YHXLACUTMDSVCC-UHFFFAOYSA-N	501.583	3.725	0	40	KHAB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)cc1	38772651	FUXAZLPQSDSFSU-UHFFFAOYSA-N	513.641	3.974	0	40	KHAB	
O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1)Nc1ccc(Br)cc1	59671385	GTYOPCHEAQUXBE-ZWKOTPCHSA-N	528.881	3.812	0	40	KHAB	
C[C@H](Oc1ccc(Br)cc1)C(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	95567588	KLYAQAKRASQYOG-SFHVURJKSA-N	549.425	3.930	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4\C(O)=Nc5ccc(Br)cc54)c(=O)n32)cc1	97959668	FZEHPHQJZFSBPM-SADKCHQCSA-N	568.449	3.930	0	40	KHAB	
COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)Nc2ccc(OC)c(NS(=O)(=O)c3ccc(F)cc3)c2)cc1	97980620	FYDBHXQGKIEHDG-GFGNLIMNSA-N	527.574	3.800	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2cccc(C(F)(F)F)c2)cc1	97985108	DFOSBTWWULEGCJ-UHFFFAOYSA-N	690.726	3.976	0	40	KHAB	
O=CN1[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)N(C=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	98000122	BTHRYXNUMUJABY-RLQUZOAZSA-N	622.586	3.649	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(Cl)cc3C)S(=O)(=O)c3ccccc3)CC2)cc1	100089592	AZBDOFQPLSRURS-UHFFFAOYSA-N	562.113	3.685	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1c[nH]c2ccccc12	100325893	SZUACUMSRMPJDO-HSZRJFAPSA-N	532.626	3.761	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@@H](C(=O)c3ccc(OC)c(OC)c3)[C@@H]2C1=O	101343096	JHCQDXIUCNARGN-FICKONGGSA-N	538.556	3.889	0	40	KHAB	
Cc1cc(N2CCN(C(=O)[C@H]3CC[C@H](CNC(=O)CNC(=O)c4ccccc4)CC3)CC2)nc2ccccc12	101435054	ZIQAGLUIMSRRHQ-GUOBSTCESA-N	527.669	3.544	0	40	KHAB	
COC(=O)c1sc(NC(=O)COC(=O)C[C@@H](NC(N)=O)c2cccc(Oc3ccccc3)c2)c(C(=O)OC)c1C	103061166	JRTCOUXBULDQCL-LJQANCHMSA-N	569.592	3.703	0	40	KHAB	
COCCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)Nc1cccc(S(N)(=O)=O)c1	103130978	OCGMBNMUVMZQGM-UHFFFAOYSA-N	553.666	3.549	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105497213	RROUIMPTFVCSDS-BIWBSIMWSA-N	544.629	3.977	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1	111909308	RLYJULMDYSZFTG-XGHXRCDJSA-N	503.805	3.824	0	40	KHAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5c(Cl)cccc5Cl)c4n3)CC2)cc1)N1CCCC1	150374849	XHABVDXXBJJVNY-UHFFFAOYSA-N	652.586	3.635	0	40	KHAB	
NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1	150400279	FLGBSYMREYCOMH-WRCAVZGJSA-N	813.013	3.590	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	222465960	CRRBNFZPMOQVCS-QFIPXVFZSA-N	583.707	3.770	0	40	KHAB	
COc1cc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)cc(OC)c1OC	222562963	CBELTCVPTSTMLZ-OAQYLSRUSA-N	504.649	3.697	0	40	KHAB	
COc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(C)cc2)cc1OC	222664737	RMKUEVATVQXFCQ-IBGZPJMESA-N	526.611	3.856	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222878660	CMEZHKOZSDYAAU-INIZCTEOSA-N	528.046	3.586	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223195934	YHUVOGPVDXNFMO-JOCHJYFZSA-N	533.691	3.500	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223225081	FUGKKZMBIHKMAP-MUUNZHRXSA-N	551.709	3.623	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223242569	VMFDROAGLQCNMT-AREMUKBSSA-N	525.646	3.676	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223263047	YSJHSMZQULELFB-JOCHJYFZSA-N	508.084	3.991	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223519996	SPZAXGJQABRWGP-LJQANCHMSA-N	540.469	3.860	0	40	KHAB	
C[C@H](NC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1)c1ccc(S(C)(=O)=O)cc1	223858654	WYJSSXMXHMDRPN-SFHVURJKSA-N	533.647	3.533	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224045290	XWGZPVAXZIZTBO-KRWDZBQOSA-N	520.051	3.597	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224136751	FPCRLIGYUZQLIS-SANMLTNESA-N	565.692	3.656	0	40	KHAB	
Cc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccccc2)c(C)c1	224542420	HFWFOLCTNCCAIO-UHFFFAOYSA-N	507.656	3.647	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	224610856	WOHNVCGYBNBKJR-HHHXNRCGSA-N	537.682	3.877	0	40	KHAB	
COc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1	224637361	FUIKCHLIMIIITI-AREMUKBSSA-N	577.703	3.785	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224922233	LPEIRQNLAGPDOK-JOCHJYFZSA-N	554.109	3.703	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225506111	ITEOAKNZNFLWHU-XMMPIXPASA-N	547.599	3.858	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225653173	OJKDCNBIQVFXKD-VGOFRKELSA-N	603.498	3.918	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	260755731	JYXATSGLUCVGSU-RUZDIDTESA-N	586.110	3.653	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260989043	MZLISKVDDCVUFU-GOSISDBHSA-N	522.067	3.591	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261012715	HARBIEOSUSDQPC-YWEHKCAJSA-N	550.725	3.854	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	261031544	XHCTVHPYBNHLPA-QUCCMNQESA-N	508.084	3.789	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	261083321	RPFJFSINORZKED-UXHICEINSA-N	521.655	3.713	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	408587577	BPLYAEVTALMTJX-UHFFFAOYSA-N	525.593	3.916	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(OC)ccc2OC)cc1	408664846	KVGZIONRQOZCQV-UHFFFAOYSA-N	500.548	3.951	0	40	KHAB	
Cc1c(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	408779723	IYMYCUDJBHOVIK-UHFFFAOYSA-N	511.003	3.972	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OC)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408949881	SMHCBCLURFHPGJ-LYFUXTGPSA-N	519.406	3.732	0	40	KHAB	
CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	409035163	OUQOEFROYWBBSZ-PZHBDVNGSA-N	527.440	3.960	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409112850	DKSYERDMKFBMSZ-SUUDBTLLSA-N	595.677	3.733	0	40	KHAB	
CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)ccc1OC	409195370	PBVNTIIXUQCUSB-MFOYZWKCSA-N	524.473	3.729	0	40	KHAB	
O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)NCCOc1ccccc1	409337740	ULIGAKHMHSXVJO-WVZRZZCNSA-N	505.621	3.895	0	40	KHAB	
CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Cl)n2C)c1	409344796	KQXHBSZVBFCCOW-UHFFFAOYSA-N	501.996	3.696	0	40	KHAB	
CCCc1cnc(Nc2cccc(C3CCN(C(=O)[C@@H]4CCCCN4CC[C@@H](O)CO)CC3)n2)s1	585263630	WWERSTJYUIAMOF-OFNKIYASSA-N	501.697	3.538	0	40	KHAB	
COc1cc(C(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)ccn1	585286481	PFKGKLRNGSZYQU-MUUNZHRXSA-N	507.562	3.568	0	40	KHAB	
CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)CCCn2cncn2)Cc2ccc(Cl)cc21	2037884745	DOJFXHRDEZTLBY-UHFFFAOYSA-N	509.054	3.999	0	40	KHAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3ncnc4c3cnn4Cc3ccccc3)cc2)nc(C)n1	2595754	QYMWCTHDOACWIN-UHFFFAOYSA-N	560.665	3.813	0	40	KHAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)Nc1ccc(Cl)cc1Cl	3313734	GMEOFONQEQQOKF-FPYGCLRLSA-N	500.429	3.541	0	40	KHAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc(-c3ccccc3F)n2)cc1	6074587	IHNCHVKGIVVDOG-HHHXNRCGSA-N	574.613	3.901	0	40	KHAB	
COc1cc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)Cc2nn(C)c(=O)c3ccccc23)cc(OC)c1OC	6074793	CKLUROPYIVNQME-PMERELPUSA-N	630.698	3.915	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1	6134401	WBANNGCENNIPSV-QFIPXVFZSA-N	504.616	3.856	0	40	KHAB	
CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3cccc(C)c3)C(=O)[C@H]21	8431191	UUCPNUROIKNHRV-RCSCAUKDSA-N	526.589	3.744	0	40	KHAB	
Cc1c(CC(=O)N[C@H](C(=O)NCCCC(=O)O)c2ccccc2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3	8765487	LPSBFCZNCAZFCI-SANMLTNESA-N	520.582	3.586	0	40	KHAB	biogenic
COc1ccc(N2C[C@H](C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)c(OC)c1	13007363	MOOZVHSLHCAEQR-CYBMUJFWSA-N	513.900	3.826	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2N2CCOCC2)cc1	13147614	VODYHGXTMGSQAY-UHFFFAOYSA-N	520.611	3.995	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)c(C)c1	59838487	NELWYMFYJFGPME-UHFFFAOYSA-N	547.743	3.504	0	40	KHAB	
COc1cc(C(=O)NCc2ccc3c(c2)OCO3)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC	59930871	GBZLIAONUVSRQY-UHFFFAOYSA-N	533.002	3.982	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)CC1	97963806	BWJJOGSHRHAAPB-UHFFFAOYSA-N	527.466	3.545	0	40	KHAB	
CCOC(=O)/C=c1\s/c(=C\c2ccc(OCc3ccccc3)cc2)c(=O)n1CC(=O)N[C@@H]1CCCc2ccccc21	97982244	MWOGKBRUDAAHJY-LFTVLICNSA-N	568.695	3.855	0	40	KHAB	
CCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCN(C(=O)c3ccccc3)CC2)cc1	104084930	FOBLOVMWHVYIPN-UHFFFAOYSA-N	546.649	3.961	0	40	KHAB	
COC(=O)c1c(NC(=O)CSC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)sc2c1CCCC2	113480519	CYTRJZFTWDCKBY-HUUCEWRRSA-N	517.698	3.651	0	40	KHAB	
COc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c1OCc1ccc(Cl)cc1	214678251	QFZSAQZZZOIBKT-DEDYPNTBSA-N	502.976	3.823	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	222515315	GYJSVUAREFFXOX-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	222702407	YVBGOZZLJVGAKD-CQSZACIVSA-N	520.866	3.885	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1	222846838	ZOQORGJDLTUODZ-LJQANCHMSA-N	560.072	3.716	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223027699	CAKUXYAOCQRXSQ-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223442618	RHLBEKXFUKKUFR-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223719721	LKUKCKAORLWTLE-HSZRJFAPSA-N	517.692	3.802	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223745725	HIHSMNVIGKBGBB-NDEPHWFRSA-N	551.709	3.854	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223752002	IJFSJUMBWCMLOB-FQEVSTJZSA-N	503.640	3.848	0	40	KHAB	
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCCOc1ccc(Cl)cc1	223986896	YEXJXAOIWLYQER-UHFFFAOYSA-N	502.976	3.502	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	224065700	MVOBXWXGKSNHBW-KRWDZBQOSA-N	512.047	3.886	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	224067788	VTRUXARBGNKSLM-JOCHJYFZSA-N	523.655	3.841	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224285658	SNRDSYQPYHCNCZ-IBGZPJMESA-N	544.899	3.812	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)c2)CC1	224384723	GTDQUAOZZQPPLW-UHFFFAOYSA-N	584.160	3.744	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224398917	SUMMCZXTPREPOQ-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224546744	YGKUZNSUSMGLDP-DEOSSOPVSA-N	627.545	3.932	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224640819	AXPBYAFFPXFXDE-IBGZPJMESA-N	552.093	3.599	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224688319	YDPZBHXMDUCFKT-INIZCTEOSA-N	528.021	3.860	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	225012551	KNWHEJHBEOWKDN-JOCHJYFZSA-N	553.681	3.843	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225604632	MVHWMOVJYUBESI-RUZDIDTESA-N	574.099	3.509	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)c1	225920368	BAPQLGQLFIEHJZ-SQHAQQRYSA-N	547.677	3.815	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1	260920720	HDTXETREIRGOSI-OAQYLSRUSA-N	537.126	3.759	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	408630121	NZLLWUQQBUAREI-UHFFFAOYSA-N	561.410	3.856	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(C(=O)O)cc3)c2=O)=N1	409032405	BYEKXDKTIODXKT-FJWZAKCXSA-N	541.025	3.939	0	40	KHAB	
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O	409070783	OWQJAEMIJPQVRD-VBEHJTROSA-N	504.948	3.964	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C1=O	409249621	KSNDOOWOANODPL-KGENOOAVSA-N	534.956	3.898	0	40	KHAB	
Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(N([C@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2cc(Cl)ccc2C)cc1	575426017	KSIUYFNLDBZVCH-VXKWHMMOSA-N	619.570	3.764	0	40	KHAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)Cc2cccc(c2)CNCCCCCO3)cc1	643583889	NECKMYCYGNNVHR-UHFFFAOYSA-N	507.656	3.550	0	40	KHAB	
CC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NCCC1=CCCCC1)[C@H]1[C@@H]3C[C@H](CN21)Cn1c3cccc1=O	1547206063	UNJCWFPNPBBAQI-FZYNUTEISA-N	500.643	3.978	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1	1837346	KUIWDHMQWYCLSM-JKALPCAWSA-N	501.377	3.700	0	40	KHAB	
COc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc(OC)cc2)cc1	2339990	LHMVXBGVWGPJNE-UHFFFAOYSA-N	537.623	3.601	0	40	KHAB	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1	2635484	DATTYIMOUUACJW-INIZCTEOSA-N	554.422	3.954	0	40	KHAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)[nH]c2=O)cc1OC	2712613	BBACIGHPUFATMI-UHFFFAOYSA-N	524.386	3.659	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1cccc(OC)c1	2775241	QMTKUUQIYGXSFA-HCWVEKLQSA-N	556.640	3.961	0	40	KHAB	
COCCN(C(=O)CN1C(=O)c2ccccc2C1=O)[C@@]1(C(=O)Nc2ccc(C)cc2)CCc2ccccc2C1	3268238	QOAIDBIUUYSTDZ-HKBQPEDESA-N	525.605	3.632	0	40	KHAB	
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)C3CCC3)nc1[C@H]2CC(=O)NCc1ccco1	4222454	ATUZZQVHMYNZIT-BTMGPYGNSA-N	501.649	3.597	0	40	KHAB	biogenic,in-vitro
CC(C)(C)OC(=O)NCC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	5459062	WFDXYGGWXJNVOU-QHCPKHFHSA-N	527.618	3.836	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1	6601733	RDSGEPGNORCWQO-RUZDIDTESA-N	543.649	3.923	0	40	KHAB	
CCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(C)o1	12482191	FBAOWKIZBMCVIU-NFQMXDRXSA-N	517.586	3.801	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@H](C(=O)NC3CCCC3)c3cccs3)n2)o1	12704544	UZHABHLCFONJEJ-QHCPKHFHSA-N	506.588	3.842	0	40	KHAB	
COc1ccc(CCN(C)C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC	12997845	JFMVEVTVOAHEAD-UHFFFAOYSA-N	512.628	3.917	0	40	KHAB	
COC(=O)c1c(COC(=O)c2cc(S(N)(=O)=O)ccc2OC)nc2ccccc2c1-c1ccccc1	13061408	KZUWQYSFADAZIT-UHFFFAOYSA-N	506.536	3.701	0	40	KHAB	
CC(C)[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1	13498786	QIQXXHAQPHCYGR-WNCULLNHSA-N	530.629	3.712	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1OC	17376756	VQBXKGHHTZMXLH-QFQXNSOFSA-N	537.638	3.565	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)ccc3Cl)S(C)(=O)=O)cc2)n1	59852728	WWAJOAFXWGNAKR-UHFFFAOYSA-N	558.469	3.606	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1	59853653	YTLDONVIQVIHPT-UHFFFAOYSA-N	575.709	3.923	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)S(C)(=O)=O)c(OC)c1	59881833	PHDIICODZHUQGS-UHFFFAOYSA-N	547.655	3.526	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	59924439	SHTWOLNVBMPMBM-MRXNPFEDSA-N	578.540	3.869	0	40	KHAB	
CCCn1cc(C(=O)N(C)C2CCCCC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1	67337789	DMFBHLLDBHFABH-UHFFFAOYSA-N	508.088	3.862	0	40	KHAB	
O=C1NC(=O)[C@](Cc2cccc3ccccc23)(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(=O)N1Cc1ccccc1	70670217	VTGBWQUPDWFOIK-MNSKVMIUSA-N	560.654	3.928	0	40	KHAB	biogenic
CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	97981495	CSCDKVOSTRCLLE-UHFFFAOYSA-N	545.658	3.984	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)cc1	100335411	LZWCRHKESQYHFM-ABYGYWHVSA-N	543.624	3.908	0	40	KHAB	
Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCCN4CCN(c5cccc(Cl)c5)CC4)nnc23)cc1	101036594	RTNVLEUTADARLO-UHFFFAOYSA-N	584.124	3.925	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)cc1	102777877	QZYBELAGAWTLSS-QMTYFTJSSA-N	528.558	3.802	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(=O)(=O)c2ccccc2)cc1	215982254	DQKNLMUYEQCLFD-UHFFFAOYSA-N	552.634	3.725	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1	222401965	OQAUNOIVMUVBMI-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1	222783759	BJXNKEJECRBCQV-IBGZPJMESA-N	574.497	3.816	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222877245	KMCYMPJZCIQIAS-QHCPKHFHSA-N	568.534	3.864	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223001891	KLSQRXVCBDTVQL-OAHLLOKOSA-N	575.323	3.531	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223221601	XCKFUFYPQTYVCB-DLBZAZTESA-N	542.471	3.686	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223397273	CPLQZSJQEOEARA-GVAUOCQISA-N	522.045	3.757	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223484394	ZJCGNNJJXMPAKR-MHZLTWQESA-N	537.682	3.628	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	223487324	SGPJVROVXQCGOA-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223537249	RJMINWCKMOMLPU-SANMLTNESA-N	619.557	3.977	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223683952	LXZQXWAXGSTNNI-AJTFRIOCSA-N	597.709	3.918	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223742500	PKCWOFFKZVFTHG-OAHLLOKOSA-N	519.973	3.678	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224305307	QEDGIHMUPQJTPH-NRFANRHFSA-N	524.083	3.838	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224609332	TUFBLGAVUFTYDD-XMMPIXPASA-N	501.693	3.957	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224726734	OAERSXXVNGNBRB-SFHVURJKSA-N	583.524	3.677	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1	224783874	RGZIOEAXMCMHCI-UHFFFAOYSA-N	523.655	3.795	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	224829850	GEBPGHRWPSKULZ-NDEPHWFRSA-N	581.735	3.943	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	225028471	CCMCQHNLCNERAV-JOCHJYFZSA-N	517.692	3.802	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225181738	FQOQQFGRNZDUAC-KRWDZBQOSA-N	542.471	3.688	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225650328	DYZRQWQXRHBPFR-HTAPYJJXSA-N	512.047	3.967	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	226029626	KQSYZIATWBNRLG-XMMPIXPASA-N	529.014	3.807	0	40	KHAB	
CC[C@H](C)/C=C/C=C/C[C@H](C)C[C@H](C)/C=C/C=C/[C@H](O)[C@@H](CO)C(=O)N[C@H](CCCCNC(=N)N)C(=O)O	252516228	QOXHBQOXXZSKON-XFGHJDKESA-N	534.742	3.502	0	40	KHAB	biogenic,in-vitro
CCc1cccc2c(CN3CCO[C@@](COc4ccc(F)cc4)(CC(=O)N4CCN(C)CC4)C3)cn(C)c12	257219964	DIZRBGADIWADPL-PMERELPUSA-N	522.665	3.694	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260890189	CVZRFPPMBGUPQX-OAQYLSRUSA-N	517.692	3.882	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3nc(-c4cccc(Br)c4)no3)C2)cc1	260897657	JQUWLMSUVNXRQJ-SFHVURJKSA-N	533.448	3.867	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	260949329	JQFQWVUXVPKNDE-RTWAWAEBSA-N	517.692	3.917	0	40	KHAB	
COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1I	408553432	YZMGEZLIKMAMSM-MDWZMJQESA-N	598.200	3.563	0	40	KHAB	
O=C1CN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)c2ccccc2N1	408624648	SZKNPHUQALCTTP-UHFFFAOYSA-N	500.374	3.630	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Br)o3)c(=O)n2[C@H]1c1ccccc1OC	408862929	JKJWNYBMBZCZGL-BXBHGGAKSA-N	582.270	3.925	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\[C@H]4C(=O)N(c5ccccc5)N=C4C)c(=O)n32)cc1	409092026	SJYHVCXNGRTKTN-NITSSJHDSA-N	577.666	3.873	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCCC1	409166662	DULUAYXNALVWQI-AHNSQEAUSA-N	619.740	3.595	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)N5CCCC5)cc4)c(=O)n32)c(OC)c1	409174199	LYJNAGKGWALWOH-DFXMODJXSA-N	638.746	3.892	0	40	KHAB	
Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](CCS(C)(=O)=O)C(=O)OCC(=O)c2ccc(C)c(C)c2)C3=O)cc1C	409179465	OQOUGLOMKIMGHF-MUUNZHRXSA-N	647.702	3.785	0	40	KHAB	
COc1ccc(-c2nc3s/c(=C\c4ccc(OCc5ccccc5)c(OC)c4)c(=O)n3n2)cc1OC	2387415	XDQFVEWIPIHBNF-OYKKKHCWSA-N	501.564	3.971	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1	2683167	XNSGWIWZRYUPBS-DLBLZJNESA-N	524.664	3.928	0	40	KHAB	
COc1cc2c(=O)c(C(=O)c3ccc(C)cc3)cn(CC(=O)Nc3ccc4c(c3)OCO4)c2cc1OC	2690663	CHALUKIZTSVDCW-UHFFFAOYSA-N	500.507	3.926	0	40	KHAB	
CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(C)C3)cc1	3006908	CPOOLCJWYWKSSA-UHFFFAOYSA-N	507.678	3.976	0	40	KHAB	
NC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)sc2c1CCC2	3288897	MUNKLSNNQYLDAE-UHFFFAOYSA-N	516.044	3.988	0	40	KHAB	
CC(=O)c1ccc(NC(=O)CN(CC(=O)Nc2ccc(C(C)=O)cc2)S(=O)(=O)c2ccc(C)cc2C)cc1	3348284	SKEMKUKKQOYPRP-UHFFFAOYSA-N	535.622	3.977	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1cccc(OC)c1	8439021	HOBLHYGJUOLMIX-QAHUDSGCSA-N	512.587	3.650	0	40	KHAB	
CCCCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@]12C(=O)Nc1ccc(Br)cc12	9292346	SJOSPUGHBDVESX-DEOSSOPVSA-N	511.328	3.700	0	40	KHAB	
CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N(C)CC(=O)Nc1ccccc1Cl	13018825	NOIMLFJDHBBZHO-GAJHUEQPSA-N	503.983	3.621	0	40	KHAB	
CCOc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3cc(OC)c(OC)cc32)cc1	13634593	UWCOWZYRWIZWMS-UHFFFAOYSA-N	509.946	3.860	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3Br)S(C)(=O)=O)cc2)c1	59886900	KQVFUTBVYVRQEJ-UHFFFAOYSA-N	598.497	3.672	0	40	KHAB	
CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3ccc(OC)cc3)N3CCOCC3)cc2)cc1	95568444	JZGFAUSMXWLLQE-HHHXNRCGSA-N	539.654	3.698	0	40	KHAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	97980409	GJPLZQXMOKQWNA-CXUHLZMHSA-N	537.663	3.874	0	40	KHAB	
COc1ccc(CCNC(=O)CSc2nnc(-c3cc(S(=O)(=O)N4CCOCC4)ccc3C)n2-c2ccccc2)cc1OC	150498728	GGFNYJJXIAMBNC-UHFFFAOYSA-N	637.784	3.732	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	222595421	NBHUQTCBRXDFBI-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
C[C@@H](C(=O)NCc1ccco1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222721812	QJHFGUVICZKTQD-QFIPXVFZSA-N	523.655	3.730	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NCc2ccccc2Cl)cc1	222937213	XUQPRIOYIQIMTL-NRFANRHFSA-N	558.100	3.844	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223482564	NQQHNGFULCOJNJ-AREMUKBSSA-N	583.682	3.877	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223568292	IFKRCLVWTQCLOD-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223593885	ZKXQLPCMBNXLDQ-DEOSSOPVSA-N	516.708	3.640	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	224296358	SDBDNMSEKVYIID-HSZRJFAPSA-N	506.068	3.972	0	40	KHAB	
Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)cc1	224359579	MSKOFHIHYMEOEV-UHFFFAOYSA-N	571.721	3.560	0	40	KHAB	
O=C(NCCOc1ccccc1Cl)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	224366011	KBXRHUANHRSNRN-UHFFFAOYSA-N	515.857	3.840	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224375669	NUTLYNQVQKQJPV-VWLOTQADSA-N	571.671	3.982	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	224571897	IKYJMKPWAWYLOK-HHHXNRCGSA-N	553.681	3.843	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224691300	PCUQUHZBPUYKJQ-JOCHJYFZSA-N	552.093	3.804	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224791390	RJNKSPULNNEWRV-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225201865	ZZXCSGOUFONYRM-DLBZAZTESA-N	514.475	3.946	0	40	KHAB	
CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1C	226053574	HTZUMFVJSWVRTD-UHFFFAOYSA-N	511.438	3.667	0	40	KHAB	
COc1cc([C@@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@H]3C23C(=O)OC(C)(C)OC3=O)ccc1OC(C)=O	248298319	YVVHXEQKDFVAFJ-SMIHKQSGSA-N	548.592	3.915	0	40	KHAB	
O=C(CC1(COc2ccccc2)CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N1CCOCC1	257278795	ODSDWVWVOYJINR-UHFFFAOYSA-N	537.476	3.548	0	40	KHAB	
CC(C)CS(=O)(=O)N1CC2(CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2)CCC1(C)C	257317326	VJHWIWASDLKFPK-UHFFFAOYSA-N	582.833	3.742	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260758198	DABKGJBBBGYDGG-OAQYLSRUSA-N	515.676	3.636	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(F)(F)F)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408865969	FBUHRUGPMOOLTB-VLOXRPPESA-N	547.555	3.856	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(O[C@H](C)CC)cc4)c(=O)n32)cc1OCC	408950739	UFCIIHFCRGMXRD-JQLYXEHUSA-N	536.650	3.993	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCCC1	409160541	RBKDXHPHBFVEKR-QYIOYSLNSA-N	649.766	3.604	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCSC1CCCCC1	409172696	GGLBNOSLDGNGRR-UHFFFAOYSA-N	508.637	3.974	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1OC	409206917	NHUCFALFUNHRJY-HMAPJEAMSA-N	590.054	3.802	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)CSC(Nc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O	409377939	KTOXARZJLQEJPW-UHFFFAOYSA-N	517.405	3.803	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@@H](C(=O)NCCOc2ccc(Cl)cc2)CC(=O)N[C@H](CC(C)C)C1=O	643550751	HQHHCVNKENAURN-CLJLJLNGSA-N	601.144	3.576	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC2(CCCCc3ccccc3OCCCC(=O)NC2)CC1	643562389	RNVZORUEFCVSEW-UHFFFAOYSA-N	613.777	3.640	0	40	KHAB	
CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCc3ccnn3C)Cc3ccccc31)N2Cc1ccncc1	643577501	OGXAOIQGYLEROM-SXOMAYOGSA-N	500.647	3.566	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1ccc(F)cc1	2139731	BZQHHDHVMMFOGE-GJFKPFFXSA-N	546.576	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(C)c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC)cc1	2164059	ULQMZQPMYZJURD-SJJVXOANSA-N	515.635	3.997	0	40	KHAB	
O=S(=O)(c1ccccc1)C(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1	5328420	QUBYTVNIITXXNX-UHFFFAOYSA-N	604.749	3.924	0	40	KHAB	
COc1ccccc1CNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)NCCc3ccccc3)N2C1=O	8608884	PYRFPCWTIUOGMB-RUZDIDTESA-N	569.687	3.842	0	40	KHAB	
COc1ccc(Cl)cc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12	9519692	BNVYIUOVMQOKCD-UHFFFAOYSA-N	504.008	3.728	0	40	KHAB	
COc1ccc(OC[C@H](C)NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1	9694786	UCZFYOBACBFGET-IBGZPJMESA-N	515.607	3.845	0	40	KHAB	
O=C(CSc1nc2ccccc2n1-c1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	12311884	FAMZSSGXPBBZGV-UHFFFAOYSA-N	508.625	3.777	0	40	KHAB	
CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC)Cc4ccccc4)cc3)c2C(N)=O)C1	12378215	VPEMNPODXCXJJF-UHFFFAOYSA-N	526.684	3.688	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1OC	13029601	RLYRUCAVTUYTQX-DFHRPNOPSA-N	535.645	3.646	0	40	KHAB	
Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)c(C)c1	13693564	CWWVGUMETIICJO-YSRRZRNESA-N	504.590	3.993	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)OCC(=O)NCCc3ccc(Cl)cc3)CC2)c(C)c1	16044889	JFWWRFYZWUEXJD-UHFFFAOYSA-N	507.052	3.568	0	40	KHAB	
CCOC(=O)N1CCN(CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(C)c(Cl)c3)c3ccccc32)CC1	16682943	IUFRXEPBGFIUTD-VWLOTQADSA-N	515.035	3.659	0	40	KHAB	
COc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)sc2c1	17246043	PNBJLSIWCJMJIJ-UHFFFAOYSA-N	516.689	3.934	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)cc1C	35104240	GDTYVQUVOHRNOA-UHFFFAOYSA-N	500.671	3.836	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)c2)C[C@H](C)O1	38152234	VGAZGRVPBABOQQ-IRXDYDNUSA-N	531.034	3.993	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(OC)c(Cl)c3)S(C)(=O)=O)cc2)cc1	59884957	OSOCSBSEWXGUEK-UHFFFAOYSA-N	554.046	3.563	0	40	KHAB	
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)cc2)s1	84724000	LHXOXOBCKMIRRU-INIZCTEOSA-N	549.700	3.717	0	40	KHAB	
O=C(NCc1ccccc1)[C@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	100290310	NRCBGSTWDQFFPV-DHLKQENFSA-N	534.617	3.606	0	40	KHAB	
C[C@]1(C2=NO[C@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@H]23)NC(=O)N(c2ccc(Cl)cc2Cl)N1	100913202	PBCOIJSATMQQKO-ZSDSOXJFSA-N	606.776	3.663	0	40	KHAB	
Cc1cc(N2CCOCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc(I)cc3)cc2)n1	100957792	ODQJHAYZTPVHPN-UHFFFAOYSA-N	551.410	3.771	0	40	KHAB	
O=C(NCCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Br)cc1	101066371	ATHKQOPGAJCYFR-UHFFFAOYSA-N	519.749	3.985	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)c1ccc(Br)cc1	101068083	KQLZZLPKNUDUMZ-SJLPKXTDSA-N	528.428	3.671	0	40	KHAB	
COc1ccc(C(=O)O[C@@H](C)C(=O)N2CCc3ccccc32)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1	103064813	DCGCROHTUWCCPH-FQEVSTJZSA-N	584.094	3.994	0	40	KHAB	
C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	108931106	XFSINJHEMLPDRL-PEXPKUBFSA-N	528.627	3.745	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222562344	HRYISFHDGPOVLM-LJQANCHMSA-N	560.072	3.716	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222808367	FGBHAQPYNIEZTI-SFHVURJKSA-N	552.093	3.947	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	222931138	IJPDMPCRDGXJNP-SANMLTNESA-N	523.655	3.752	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223331498	OCFJVKRBZSQAEC-NRFANRHFSA-N	554.109	3.845	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223378504	SNDOPDINKSBAJT-AREMUKBSSA-N	558.100	3.891	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)[C@@H](C(=O)NCCO)c2ccccc2)cc1	223513477	LHJILGLZPFUKDL-WJOKGBTCSA-N	621.687	3.893	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223568603	PLPNTPXEWGUSJJ-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
Cc1ccccc1N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)S(C)(=O)=O	223738889	CCGMSDGVACILGH-UHFFFAOYSA-N	507.678	3.745	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223763947	FPOMAAQWTHWQGZ-JOCHJYFZSA-N	554.109	3.847	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223904052	GJBFMENFMVPHPF-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224138049	WNRLFYYFFMVYSR-NDEPHWFRSA-N	550.725	3.774	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224310316	XEYVWYDJYXNLBA-LJQANCHMSA-N	509.619	3.701	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(OCc2ccccc2Cl)cc1	224468148	MDIQVRHVYSFSLL-UHFFFAOYSA-N	531.030	3.749	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224610655	GJWBYIZYXMMAAY-NRFANRHFSA-N	514.475	3.745	0	40	KHAB	
Cc1cc(I)ccc1N(CCCC(=O)NCCc1ccc(F)cc1)S(C)(=O)=O	224835210	YOCZUJRAOXAIQG-UHFFFAOYSA-N	518.392	3.644	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225025465	RTNGGSPNAWSIDF-RUZDIDTESA-N	532.682	3.695	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225054221	HIDVLSZGQNPUDM-DEOSSOPVSA-N	543.686	3.746	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	225061447	KRUWDSNZVLPERU-HSZRJFAPSA-N	501.693	3.836	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1ccc(Br)cc1	225071357	AATSAAQQSMAPGO-UHFFFAOYSA-N	513.464	3.998	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225197616	HVADYZWYIBWGTQ-GOSISDBHSA-N	576.513	3.850	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225413467	HDHWKYWZIPGUTR-FGZHOGPDSA-N	517.692	3.882	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	225464986	PKMDYQOCIROJMH-QFIPXVFZSA-N	613.733	3.858	0	40	KHAB	
S=C(NCC1(c2ccccc2)CCOCC1)Nc1nc(N2CCCCCC2)cc(N2CCOCC2)n1	225993405	PZDLGNSUJWZTGT-UHFFFAOYSA-N	510.708	3.728	0	40	KHAB	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3[C@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	254047268	OGWKCGZFUXNPDA-NUBFIHFXSA-N	824.972	3.518	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC)c2ccccc2)cc1	260855969	HRHSBSIYPVYSLP-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
Cc1ccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260923911	URCHGMCEHJDDEC-OAQYLSRUSA-N	505.656	3.870	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260933974	XKFOPUJCZRKUAU-LJQANCHMSA-N	524.083	3.694	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	260992320	QDVWMTCOJQLDOM-UPVQGACJSA-N	501.693	3.834	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	261031543	XHCTVHPYBNHLPA-ICSRJNTNSA-N	508.084	3.789	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1	408593823	NPWLHOCLQRKKNW-HSZRJFAPSA-N	558.498	3.696	0	40	KHAB	
COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2Cl)cc1	408637302	ZSNGUWHGFXVGLZ-UHFFFAOYSA-N	504.992	3.896	0	40	KHAB	
CCOC(=O)Cn1cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21	409097027	LUVILZHSNKQUCS-JGAIACPSSA-N	616.740	3.639	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409158802	XZEBUTZRBAISKP-ZZXMARCTSA-N	692.794	3.766	0	40	KHAB	
CCC[C@H]1N=c2s/c(=C\c3ccc(OCc4ccccc4)c(OC)c3)c(=O)n2C(C)=C1C(=O)OCC	409334056	RFRMNZNCWXJBJI-SSHUPFPWSA-N	506.624	3.922	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3)n2C)cc1	409358452	UIYFJRHRCALLAM-AWEZNQCLSA-N	501.996	3.867	0	40	KHAB	
COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)ccc1OCc1ccc(C(=O)O)o1	409385396	KQHXTSSBTUSTJN-ZDLGFXPLSA-N	570.352	3.859	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OC)c(Br)c3Br)C2=O)o1	409399970	MLTSKFAADTZHQI-WDZFZDKYSA-N	544.152	3.701	0	40	KHAB	
COc1cccc(OCC(=O)N2CCN(Cc3ccccn3)CCCN(C(C)=O)c3ccccc3C2)c1	643566990	NTUWHBNSZMOOSE-UHFFFAOYSA-N	502.615	3.757	0	40	KHAB	
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1ccc(F)cc1)CC2=O)NCCN1CCCC1	958317765	LOGXIXHZCVOHFN-SVBPBHIXSA-N	548.703	3.843	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1	6074533	RAYWTXRYBMKUMD-GOSISDBHSA-N	503.987	3.920	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1	6074615	FDDZHLVDVAGTBQ-OAQYLSRUSA-N	520.590	3.814	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccccc1OC	8425374	XRUWRTXUYNXCCY-HTCWZNLXSA-N	540.597	3.673	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccnc2)cc1	8591887	QVCPATCEVBAHQR-QHCPKHFHSA-N	502.527	3.633	0	40	KHAB	
Cc1ccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1	12710441	ZVFPPWHTFYOSNN-WHGDAVGDSA-N	501.624	3.692	0	40	KHAB	
CCOC(=O)[C@H](Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3)C(C)=O	13758693	VTTIAUANOSASCO-GOSISDBHSA-N	516.645	3.540	0	40	KHAB	
CCCCN(C(=O)CCCSc1nc2ccccc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	15940835	DPTFUQWVSWJMGN-UHFFFAOYSA-N	506.632	3.749	0	40	KHAB	
O=C(C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)N1CCN(c2ccccn2)CC1	32962527	MDWYLSBKDPWQDJ-UHFFFAOYSA-N	516.973	3.503	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OC)c4)c(=O)n32)cc1	35464001	DYGIUGBJBQOMLX-OGRZUZBBSA-N	511.603	3.891	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccccc2)c1	44842601	LVYQSCAANXSJSS-UHFFFAOYSA-N	517.629	3.743	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCC3)cc2)c2ccccc2OC)cc1	44857352	GSZLURVVSYDEJW-UHFFFAOYSA-N	523.655	3.811	0	40	KHAB	
CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1	59176498	HHHILVXYAWWNLV-UHFFFAOYSA-N	509.632	3.697	0	40	KHAB	
CCOC(=O)/C=c1\s/c(=C\c2ccc(OCc3ccccc3)cc2)c(=O)n1CC(=O)N[C@H]1CCCc2ccccc21	97982245	MWOGKBRUDAAHJY-GWULFFMQSA-N	568.695	3.855	0	40	KHAB	
Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	100290824	BGBZYMGJOPCDLY-OZXSUGGESA-N	532.576	3.759	0	40	KHAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCc2cccc(C)c2)C(=O)Cn2nnc3ccccc32)cc1	100293108	VVAMGEFDOLETFN-FREGXXQWSA-N	569.662	3.634	0	40	KHAB	
COc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(c4ccc(F)cc4)CC3)c3nnnn3c2c1	100409935	BHLJAMSRDZDJFR-AREMUKBSSA-N	542.623	3.829	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCC2=CCCCC2)C(=O)CNC(=O)c2ccco2)cc1OC	100412983	BTSRQWPNWOACEN-NEKDWFFYSA-N	553.656	3.782	0	40	KHAB	
Cc1c(N(C)S(=O)(=O)c2cc(C(=O)OCC(=O)NCCCc3ccccc3)ccc2Cl)c(=O)n(-c2ccccc2)n1C	103086926	IMOHLTPYXWHKIQ-UHFFFAOYSA-N	611.120	3.869	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1	105499351	DEASFNRWZWJCNX-JCAJYURWSA-N	622.506	3.839	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@H]1c1ccccc1	150558220	BTTZDRRFOGJNCB-DDYRAIOVSA-N	672.282	3.713	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	163643511	KPLLDIMEAPTACW-YVLHRROSSA-N	774.371	3.950	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OCC)cc4)C3)cc2)CC1	222587208	YMEVMBLJOMCECQ-LJQANCHMSA-N	500.617	3.719	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	222607519	FBHFPFPYJIZTPH-NRFANRHFSA-N	571.671	3.818	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223750363	NPBMEALAGARAFK-NRFANRHFSA-N	507.656	3.936	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223797002	NELJWLKROSVVGH-IBGZPJMESA-N	545.608	3.722	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2ccc(Cl)cc2)cc1	224545959	GPEVXGSCXGJGTB-UHFFFAOYSA-N	528.074	3.992	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	224627625	PHFJILMOHQWBFF-XMMPIXPASA-N	501.693	3.836	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224888463	PDFXUTUDGHBPPR-RUZDIDTESA-N	517.692	3.658	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225019793	XYVBSDPWASNWGQ-QHCPKHFHSA-N	515.676	3.718	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	225028511	CCMCQHNLCNERAV-QFIPXVFZSA-N	517.692	3.802	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225562932	VAUVFIPXVVWARB-MRXNPFEDSA-N	544.899	3.810	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225623377	QXQATVSDUIVKEX-XMSQKQJNSA-N	554.109	3.845	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)c1	225652368	HNXKFVKWJPWNMT-QFIPXVFZSA-N	523.655	3.832	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226080367	DUXACCSUCGWHHX-UHFFFAOYSA-N	578.112	3.663	0	40	KHAB	
Cc1ccc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)cc1F	257222387	DTCLRRAVRLZWNW-RDPSFJRHSA-N	532.454	3.970	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC)c2ccc(F)cc2)cc1	260574451	ZEYSHXVPYIENHS-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260710516	CQYFFGGKYUJJLW-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260899289	NVIYIYSURQTNIA-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1NC(=O)c1ccccc1F	408562107	XVWUGADQIYWDQS-UHFFFAOYSA-N	513.591	3.996	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408635996	NPPCDWFIXZOUFM-UHFFFAOYSA-N	563.676	3.588	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(C(C)C)cc4)c(=O)n32)cc1OCC	408933182	IEQUFJMPQCCKDV-KXERKJKRSA-N	506.624	3.939	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408933624	BPXRXGSKWMORRC-BFHGZXLWSA-N	549.830	3.538	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/[C@@H]4C(=O)N(c5ccccc5)N=C4C)c(=O)n32)c1	409016241	FTSXRTHANVVFIG-JGFZCMBDSA-N	577.666	3.873	0	40	KHAB	
CCc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)cc1	409027816	HRIJOWMCVYXSRK-UHFFFAOYSA-N	504.612	3.881	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OCC)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409040425	IBLQJLJNOTYQHC-LKWZWFHSSA-N	659.555	3.910	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cccc(OC)c3O)c2=O)=N1	409049679	ZOSNTFPRACHHTI-FJWZAKCXSA-N	543.041	3.955	0	40	KHAB	
CCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cc(Br)cc3C)cc2)C1	409124783	KOLPWTPZIVNHGM-KRWDZBQOSA-N	502.409	3.963	0	40	KHAB	
COc1ccc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)cc1OCCCN1CCCCCC1=O	585280270	LJVROHNBWHFMBE-SSEXGKCCSA-N	526.674	3.817	0	40	KHAB	
CO[C@@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@@]46CC[C@@H](C(C)=O)[C@@]6(C)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@H]35)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1O	585665963	DAXMBTMYJCYTRG-KZEXSIOCSA-N	780.949	3.631	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@@H](C(=O)NCCOCc2ccccc2Cl)CC(=O)N[C@@H](CC(C)C)C1=O	643550796	JDBTXLCUOQJTRJ-SXOMAYOGSA-N	615.171	3.714	0	40	KHAB	
C[C@H]1CCCN(c2ncc(CN3CCOc4ccccc4Oc4ncccc4C(=O)N(C)CC3)cn2)C1	643569662	OXJJTXCONKYEHV-NRFANRHFSA-N	502.619	3.867	0	40	KHAB	
COc1ccccc1[C](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1	1560403830	PPXVHQJKFVPVCX-UHFFFAOYSA-N	568.628	3.792	0	40	KHAB	
Cc1cc(OC[C@]2(O)CCCN(Cc3ccc(OCCCN4CC(=O)NC4=O)cc3)C2)cc(C)c1Cl	2037926519	XFSVDBOOSOWVAZ-MHZLTWQESA-N	516.038	3.683	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)s3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	685294	IPSSVPSIBGLVMC-OWMRDYPQSA-N	579.494	3.648	0	40	KHAB	
COc1cc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2cc1OC	1373699	LFXUTYZBIWGDHN-UHFFFAOYSA-N	504.522	3.515	0	40	KHAB	
O=C(CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NC3CCCCC3)C(=O)N12)Nc1ccc(F)cc1	2967997	HGQFZUFQBHCLJI-OAQYLSRUSA-N	507.591	3.995	0	40	KHAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)c1	12474168	LDZGWNKWBGYYFZ-QFIPXVFZSA-N	507.616	3.675	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21	12481302	XSQIBUWVSONJEM-UFHPHHKVSA-N	515.589	3.678	0	40	KHAB	
CN(CC(=O)Nc1ccccc1Br)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1	12998515	QNVLYRJOSHMSAY-UHFFFAOYSA-N	516.417	3.638	0	40	KHAB	
CCN(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccc(OC)c(C)c1	19929828	SFOKBJOUBODQEO-UHFFFAOYSA-N	521.683	3.948	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1C	20009213	QEMKFVODKKPVQC-AUSIDOKSSA-N	512.628	3.788	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@@H](c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3C(C)(C)C)CC2)c1	20084263	OMGMIKKRBDFVGC-VWLOTQADSA-N	515.618	3.527	0	40	KHAB	
COc1cccc(CNC(=O)CSC2=NS(=O)(=O)c3ccccc3N2Cc2ccccc2)c1OC	21117642	RXWUAGQRVSKVEO-UHFFFAOYSA-N	511.625	3.818	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(O)c(OCC)c4)c(=O)n32)cc1	33624157	GMPMNJMEMHDDAS-XXMKCSCWSA-N	522.623	3.690	0	40	KHAB	
Cc1ccc(NC(=O)CCNC(=O)c2nc(S(=O)(=O)Cc3ccccc3Cl)ncc2Cl)cc1	46086272	KKXRPCOZWLOKJZ-UHFFFAOYSA-N	507.399	3.824	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3OC)CC2)cc1C	59929850	NLCNUXIRDLKWMS-RUZDIDTESA-N	537.682	3.641	0	40	KHAB	
COC(=O)Cn1c2c(sc1=O)[C@@H](c1cc(OC)c3c(c1)OCO3)CC(=O)N2c1cccc(Cl)c1	66089762	XEOCHCDQMCIJOM-OAHLLOKOSA-N	502.932	3.674	0	40	KHAB	
CC(C)(C)OC(=O)NCCNC(=O)O[C@H]1C[C@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	97972146	PFVAFJSUWCTINJ-GAJHUEQPSA-N	539.585	3.714	0	40	KHAB	
CCOC(=O)[C@H]1CCCN(c2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccccc23)C1	97987017	IPVNMKXONMVFSX-HNNXBMFYSA-N	544.431	3.652	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1cc(Br)ccc1OC(C)C	100304037	CPFMTIHGFMMCJP-VPVLBGOXSA-N	615.502	3.892	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCN(c4ccccc4OC)CC3)cc2c1	100354835	OVPWQEOWQFBWMM-LJAQVGFWSA-N	551.651	3.686	0	40	KHAB	
CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cs/c(=N\c4ccccc4)n3CCN3CCOCC3)c2)CC1	100953010	FAEKIRBLFYUUJR-FLWNBWAVSA-N	584.764	3.745	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)cc1	101390016	PTXPZNZZBNRQDI-ZGQJUUMOSA-N	520.589	3.961	0	40	KHAB	
O=S(=O)(c1ccc(Br)cc1)N1CCN(C[C@H](O)Cn2c3ccccc3c3ccccc32)CC1	102416476	ZCGKGZHUZOPYFX-FQEVSTJZSA-N	528.472	3.924	0	40	KHAB	
CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(I)cc4)cc3)nn12	105303983	GPJOUTOVLYTIRX-UHFFFAOYSA-N	548.435	3.824	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1cc(OC)ccc1OC	105497666	RMENHDHXUIAIBU-IZBTWGKQSA-N	601.475	3.503	0	40	KHAB	
CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OC	106754312	UHMCIPCYXWZWJG-ZSOIEALJSA-N	505.330	3.686	0	40	KHAB	
CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccc(OC)cc1	107952754	WATYBWNZMRWMJB-UHFFFAOYSA-N	504.410	3.730	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1	108886110	BJPHLBCZHQKIJG-UHFFFAOYSA-N	564.085	3.503	0	40	KHAB	
CCOC(=O)CN1C(=O)S/C(=C/c2cc(I)cc(I)c2OCC)C1=O	205689770	WGFGEIBRUKHBDF-WUXMJOGZSA-N	587.173	3.894	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222772170	LFWDXZGSIIMHPA-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CC(C)CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222891557	JOGYLWVICOVRLM-FQEVSTJZSA-N	517.667	3.779	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)s1)c1ccc(Cl)cc1Cl	223108575	ILSPEULMWQYUNK-UHFFFAOYSA-N	512.444	3.604	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCC1	223768794	FTZPCYFMMYMOCG-IBGZPJMESA-N	550.519	4.000	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	224057070	BEMRAVNTKRCVFF-NRFANRHFSA-N	511.619	3.617	0	40	KHAB	
CCc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224449808	LYFAXGGTFNGYJX-QFIPXVFZSA-N	531.719	3.993	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224905463	OIFNSBCCGGEMEG-VWLOTQADSA-N	517.692	3.676	0	40	KHAB	
COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COC)c(Cl)c1	225238655	MYSOWBRKSJUTMW-XZOQPEGZSA-N	500.024	3.945	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	225457237	RZYUADRFBUZSEA-SFHVURJKSA-N	620.497	3.718	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225592353	DYLHXTCQPPZYLF-FQEVSTJZSA-N	521.655	3.713	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)c2ccccc2O1	225939234	FFBMKUANXVDQTP-RUZDIDTESA-N	522.623	3.504	0	40	KHAB	
Cc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)N1[C@H](c3ccco3)[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3N1[C@H]2c1ccco1	248128318	VXXFJWBXGWIEAH-SCUYQTRWSA-N	562.582	3.934	0	40	KHAB	
O=C(C[C@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2Br)C1)N1CCOCC1	257236677	HDEQCLILHSVEBK-RUZDIDTESA-N	501.421	3.999	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)c1	260779662	ZVOKTGBJIBOXKE-OAQYLSRUSA-N	541.645	3.972	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)Oc3ccc(C)cc32)cc1	260826437	AOCZMWMWGDKHBH-AFMDSPMNSA-N	508.596	3.908	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)Oc3ccc(C)cc32)cc1	260826440	AOCZMWMWGDKHBH-NIYFSFCBSA-N	508.596	3.908	0	40	KHAB	
CN(CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc2ccccc2c1	260833531	XWVBIAMHGHJDQJ-HHHXNRCGSA-N	529.618	3.571	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	260900763	DTZKZGCDHNGMPO-GCJKJVERSA-N	554.109	3.845	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	260973345	MUZKXQKSKAOQGO-LVXARBLLSA-N	547.718	3.972	0	40	KHAB	
O=C(CN1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)Nc1cccc(C(=O)O)c1	408652178	HKPVEIXJTLBMNO-AZZUFQGZSA-N	521.356	3.917	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1OCC	408739565	XRAVGDRMPDQVPR-LJJBLSSYSA-N	557.466	3.968	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC(=O)O)c(OCC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408908313	RJAJHPDHRCWSJZ-MLJBDGAYSA-N	675.554	3.830	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc(I)c1O	408936782	GADHBNKWYLXEGC-BYHQVZLYSA-N	640.883	3.779	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(OC)c(OC)cc4Br)c(=O)n32)cc1OCC	408939321	IKLJOPCHEUETHU-PCZPJENVSA-N	603.491	3.595	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1cccc(OC)c1	409018869	WCMOOTOMXZBSCN-HJSZJZEISA-N	592.677	3.935	0	40	KHAB	
COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1OC	409259462	ZSYNABDKPAGSOZ-IDUWFGFVSA-N	618.352	3.805	0	40	KHAB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1Br	409274743	XGKWMWBDUFUXGQ-VCHYOVAHSA-N	535.372	3.685	0	40	KHAB	
Cc1nc(CCC(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)cc(C2CCN(S(C)(=O)=O)CC2)n1	643560624	XHSLCIKCJZGGEA-UHFFFAOYSA-N	625.836	3.777	0	40	KHAB	
O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1	3144300	FIPHJEILEYGAEP-CLJLJLNGSA-N	538.560	3.501	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	3256191	HREBKPXAIQRTJO-CVGPFBNFSA-N	513.015	3.859	0	40	KHAB	
COc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2c1	6282917	JWGFAOFOBQCLCB-SHQCIBLASA-N	514.630	3.746	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCC(=O)Nc3ccc(F)cc3)C2=O)cc1	8396090	BERNWHATBGOALA-HYARGMPZSA-N	502.502	3.683	0	40	KHAB	
Cc1ccc(C)c2sc(N3CCN(C(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)CC3)nc12	10186878	DOTBJCZCYDOLFO-UHFFFAOYSA-N	504.703	3.724	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3C)cc2)cc1	10313859	ZTHJKQNNNJZCMF-UHFFFAOYSA-N	503.602	3.818	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(OC)c(OC)c2)c1	12342349	QDDAVLNRFZKFSS-UHFFFAOYSA-N	503.555	3.705	0	40	KHAB	
Cc1ccsc1[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	12480680	UFGRVLKBHIBHRD-WZONZLPQSA-N	509.657	3.928	0	40	KHAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](NC(=O)c3c(F)cccc3F)C(C)C)cc2)nc(C)n1	13134457	UXNRHKRDFQMHFE-QFIPXVFZSA-N	517.558	3.566	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(F)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O	13495045	XBUKSHGDJIDPEQ-HSZRJFAPSA-N	506.582	3.987	0	40	KHAB	
Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)cc2c1	19941620	QKOQISVCOQQQDH-UFHPHHKVSA-N	527.673	3.839	0	40	KHAB	
COc1ccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1S(=O)(=O)N1CCOCC1	44947989	NUGVRZYITGGDQY-UHFFFAOYSA-N	507.612	3.531	0	40	KHAB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1F	98046298	BQCCKNSQNDMOKX-HAHDFKILSA-N	523.549	3.726	0	40	KHAB	
CN(c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1)S(C)(=O)=O	100092673	CFQVIPJJAKZOCX-UHFFFAOYSA-N	534.487	3.570	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	104607207	WVMFQHFPTFUJRO-XFOXHJFNSA-N	621.495	3.976	0	40	KHAB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](OC(C)=O)C[C@@]5(O)[C@@H]4CC[C@@H]3C2)O[C@H](C)[C@H]1O	118915402	JLPDBLFIVFSOCC-UWKSCNISSA-N	576.727	3.681	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(Br)cc1	138444651	HCDNDWCXRPRCEO-WLJFKGHSSA-N	573.465	3.587	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	163676055	VXXXIVPDBSWKHV-YOURIZNBSA-N	774.371	3.950	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br	214683782	AGBACSKVROBZSL-YDZHTSKRSA-N	618.506	3.987	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222627139	SUIBFTHALBRUIF-VWLOTQADSA-N	605.530	3.587	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222747783	HDNZIWRTPOOASH-CYBMUJFWSA-N	551.290	3.685	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	223125272	UJYWSVHVBJHXFT-QFIPXVFZSA-N	502.036	3.813	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223305067	QGKIPAKUCLOIOE-IBGZPJMESA-N	612.317	3.917	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223398798	BRYKOULAMXUATA-AREMUKBSSA-N	557.644	3.592	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223647751	ALRPVMMJCDACRJ-QHCPKHFHSA-N	517.692	3.800	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	223803651	QMDQDFCCLVYTFS-IBGZPJMESA-N	506.068	3.891	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	224111874	PEOPCGZMPOPVGU-AREMUKBSSA-N	523.655	3.834	0	40	KHAB	
COc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1	224211211	JIRQUXFYTUZULH-MRXNPFEDSA-N	501.432	3.739	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	224296294	SDBDNMSEKVYIID-QHCPKHFHSA-N	506.068	3.972	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c1	224950804	CPRMLGNPNMSFPR-QFIPXVFZSA-N	529.703	3.962	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225200007	UEYXNYMLYLLZCA-XMMPIXPASA-N	521.630	3.987	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225240916	FSFJUSVKJYKDIC-WOJBJXKFSA-N	521.655	3.713	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1	226044394	QNAKMMNSYBLLLC-UHFFFAOYSA-N	564.085	3.749	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCO2	260767911	VPTXUAWIARHUOL-MRXNPFEDSA-N	558.484	3.820	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260996778	QXQATVSDUIVKEX-GCJKJVERSA-N	554.109	3.845	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	261033112	XPBXUTWOZFNBDD-CVDCTZTESA-N	508.084	3.725	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccc(Br)cc1	408682391	GFXHHHZWJFMCHX-QXUYJFJKSA-N	525.399	3.573	0	40	KHAB	
O=C(NCc1ccco1)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	408713865	BJGGYQKJZVNNJE-AREMUKBSSA-N	531.590	3.946	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OCC	408739722	ZZHBFVVYCTVFKS-ZDQFFALBSA-N	522.623	3.604	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(O)cc4)c(=O)n32)cc1	408853983	UZFPGHQWZIOONB-KDSDTBODSA-N	511.603	3.978	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(O)c(I)c4)c(=O)n32)cc1OCC	408931938	AAELGVJZRBAPFC-UYNZCYITSA-N	732.334	3.730	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1	408975106	HOUPJNRQYGVENT-PZHBDVNGSA-N	527.440	3.960	0	40	KHAB	
O=C1N/C(=C/c2cc(I)c(O)c(I)c2)C(=O)N1Cc1ccccc1F	409067912	DRQFILNFECITMZ-VGOFMYFVSA-N	564.092	3.833	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cn(CC(=O)N5CCCC5)c5ccccc45)c(=O)n32)cc1	409151701	IQIZEGGTHMPPDM-YLKQWKBVSA-N	598.725	3.773	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409167719	JLHSORMVBIQUBK-HOQWGYMXSA-N	683.783	3.963	0	40	KHAB	
Cc1ccc(NC(=O)COc2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4F)C3=O)cc2)cc1	409214220	RPSGKSHHVXHYTJ-OEAKJJBVSA-N	502.502	3.683	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(I)c(O)c(OC)c3)C2=O)o1	409387986	ZLLKUBQACXHFEL-VGOFMYFVSA-N	515.281	3.622	0	40	KHAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3)C2)cc1OCCCn1ccnc1C	585287833	SXAIOMUSTZSPNP-VMPREFPWSA-N	509.647	3.663	0	40	KHAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)c(F)c3)C2)cc1OCCCn1ccnc1C	585288265	ZTKCBJCPFZYGQA-SVBPBHIXSA-N	534.028	3.838	0	40	KHAB	
COc1cccc(NC(=O)N2CCC3(CCOc4cc(-c5ccc(F)cc5F)ccc4S(=O)(=O)N4C[C@H](O)C[C@H]4C(=O)N3)CC2)c1	1548890186	NCTCRXOTCTYTQD-KCWPFWIISA-N	656.708	3.730	0	40	KHAB	
COC(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1	918001	GBCYKPXPYVYYRE-UHFFFAOYSA-N	506.580	3.757	0	40	KHAB	
CC(C)(C)CC(=O)N1CCc2cc(-c3csc(NC(=O)Cn4nnc5ccccc5c4=O)n3)ccc21	1355428	QIQVMFUUWYSLSJ-UHFFFAOYSA-N	502.600	3.879	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)Cc1nnnn1C1CCCCC1)OCCO3	1373788	YIZHNQUORMDRPS-UHFFFAOYSA-N	530.585	3.722	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(N5CCCCC5)o4)c(=O)n32)cc1	2185252	XEPXJGDQCVLTKQ-GJISQHIDSA-N	521.639	3.779	0	40	KHAB	
O=C(C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O)NCc1cccs1	2967706	NTJXHDKTLUVJRG-FQEVSTJZSA-N	509.657	3.595	0	40	KHAB	
O=C(COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)c1ccc(Br)cc1	4157449	GKANYFALVRAENL-CVEIQFNMSA-N	639.543	3.776	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074448	YAGNTTSZDIUPRF-JTHBVZDNSA-N	529.016	3.796	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(F)cc2)cc1OC	6134479	LCMOBNODXMJZJB-QFIPXVFZSA-N	543.621	3.531	0	40	KHAB	
CCCCOC[C@@H]1C[C@@]2(C[C@@](C)(C(=O)CSc3nc(-c4ccccc4Cl)n[nH]3)OC2=O)C(=O)O1	6480777	KPBXLCZGZGNIOY-AETJINEWSA-N	507.996	3.611	0	40	KHAB	biogenic
CCOc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(OC)c2)cc1	6601667	UTYVBMXDWIQDGX-HSZRJFAPSA-N	539.658	3.782	0	40	KHAB	
O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1	8686765	KTYDASGRMVDRBQ-UHFFFAOYSA-N	551.593	3.898	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccc(Cl)cc2)cc1OC	10540817	GBZVCGYKBMKZBJ-UHFFFAOYSA-N	524.083	3.791	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(C)C)C(=O)O	12883205	PRSSXAGTWUPFHZ-FCEUIQTBSA-N	517.667	3.712	0	40	KHAB	biogenic
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccncc2)cc1OC	13031140	ZIKJRIHLPPVPCL-MHZLTWQESA-N	516.602	3.780	0	40	KHAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccccc1OC	19817958	AXRSJOFRAYYSJT-SVBPBHIXSA-N	526.637	3.809	0	40	KHAB	
COc1cc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)ccc1OCc1ccccc1	19890042	AUCFQPRWQFHLCV-UHFFFAOYSA-N	509.628	3.739	0	40	KHAB	
Cc1ccc(OCC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1C	28295331	NBFVLPNUVVYAQF-XMMPIXPASA-N	501.627	3.500	0	40	KHAB	
C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O	31155007	QZGOQORSUIQVIR-ANCPPULHSA-N	515.603	3.573	0	40	KHAB	biogenic,in-vitro
Cc1ccc(C)c(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@H]32)c1	32640201	RLWWHQGSZDOSRD-PKOBYXMFSA-N	508.463	3.779	0	40	KHAB	
COc1cc(C(=O)Nn2ccc3c(cnc4c(-c5ccc(Cl)cc5)cnn43)c2=O)cc(OC)c1OC	40397353	MAZLQAVDWBAAHQ-UHFFFAOYSA-N	505.918	3.774	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C)cc3C)S(C)(=O)=O)cc2)c1	59882470	CLIRCFPTSLDKTD-UHFFFAOYSA-N	547.655	3.526	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(Cl)c(C(F)(F)F)c1	60060825	GKWJXBUJBZSHAN-UHFFFAOYSA-N	562.979	3.959	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)c1	101392268	UUWOXPVNPCBTJI-PCEYSVKOSA-N	520.589	3.961	0	40	KHAB	
CCOC(=O)c1sc2nc(C)nc(SCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)c2c1C	103055084	FCOFYPMKNSBXLJ-UHFFFAOYSA-N	585.129	3.890	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)[C@]3(N[C@H](C)[C@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]43)c3ccccc32)cc1	103130051	SHKVOZPHCCIAOL-WEJKSFJSSA-N	573.447	3.736	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	222416325	MQPUGEFGEZHUEK-NRFANRHFSA-N	509.628	3.717	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	222667245	JYHJOBHQDAICJB-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222854000	IRLDXVYGUSXWLT-RUZDIDTESA-N	544.073	3.501	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223168861	QMMONKAHEKWZRY-HHHXNRCGSA-N	554.688	3.523	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223793798	LJESOTUIQLNIGO-FQEVSTJZSA-N	557.644	3.592	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223877306	IQUJNZWERKAUOW-FQEVSTJZSA-N	503.640	3.685	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223935345	ANGKRBXFZANOHY-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223971677	QRYFRSYICJTIRN-IBGZPJMESA-N	568.534	3.947	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	224100908	UOKGIMFHBGEFEM-DEOSSOPVSA-N	523.655	3.834	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224181726	MCPGDQNOXGLNJF-XMMPIXPASA-N	521.630	3.905	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)c1	224359828	FQUOFLHTBOFHAX-UHFFFAOYSA-N	585.748	3.869	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224530137	GUVMVHHXOVBCCU-QFIPXVFZSA-N	538.508	3.795	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224581635	RDJJXZSMNQKLMX-RUZDIDTESA-N	529.703	3.944	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224608021	PYSRBJQQFVHKIS-HSZRJFAPSA-N	517.692	3.658	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224685108	AXMCPNONUJKGGT-INIZCTEOSA-N	544.899	3.810	0	40	KHAB	
O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224785317	DXGZLFWDXDOYPJ-MHZLTWQESA-N	559.688	3.920	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224954749	UOHZRHIWNLLEEO-JOCHJYFZSA-N	552.535	3.837	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	225004629	MQSYXUNIWYHPMD-QFIPXVFZSA-N	517.692	3.802	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225376004	YKGAGINLYMJYJK-LEWJYISDSA-N	533.691	3.582	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	225475203	RZUYFHHEXKOFJO-IBGZPJMESA-N	574.497	3.816	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	225546484	LGUQOJUEXIDLTC-LJQANCHMSA-N	540.107	3.944	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225717167	ULGJCKWWGOPCMV-KRWDZBQOSA-N	542.471	3.544	0	40	KHAB	
Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(N[C@H]3[C@H](O)c3ccc(Cl)cc3)C(=O)Nc3ccc(C)cc32)cc1	248089913	GOIXEKAKNYGVGJ-WEQGDAHASA-N	501.970	3.615	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260776104	JCAQNOWYTGUGEA-LJQANCHMSA-N	506.068	3.891	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@H]1c1cccs1	408778497	VOBURBPZHAFEFF-OLROSQPISA-N	547.452	3.548	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	408843037	QUFOLHFKMXPULN-RWTNITNYSA-N	543.041	3.868	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OC)cc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	408845932	NRICLMWHCWGHEM-KMBIYUNPSA-N	552.649	3.611	0	40	KHAB	
CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2OC)N[C@@H]1c1cc(OC)c(OC)c(OC)c1	408991008	PJCVVCQQPVCRTP-HSZRJFAPSA-N	529.615	3.930	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(OC)c(OC)cc3Br)c2=O)=N1	409031732	KPFQNWKMRCYJGC-AFHVAHMMSA-N	543.439	3.578	0	40	KHAB	
Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)c1C	409159010	MGOVTQDNGUIIGQ-NRFANRHFSA-N	515.566	3.719	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)ccc1OCC(=O)N1CCOCC1	409200881	SUVVYSQLMCAVMU-XYGWBWBKSA-N	561.616	3.761	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C[C@H]4CCCO4)c3C)c(=O)n2[C@@H]1c1ccc(C)cc1	409204218	DPMRKBXFIBWNPZ-NWDXJGMHSA-N	519.667	3.704	0	40	KHAB	
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H]([C@@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@@H](OC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	584578779	LEMYAXKYCOBYOJ-NAGNJXHESA-N	849.927	3.830	0	40	KHAB	
O=C1CCCCN1CCCOc1ccc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)cc1	585278900	AWIJLMCJUNEYDC-MHZLTWQESA-N	503.039	3.764	0	40	KHAB	
COCC(=O)N1C[C@H](CC(C)C)N(C(=O)CSc2nc(-c3ccccc3)nc3ccc(C)cc23)CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)C1	643913174	IYDKBUKBVVMLIS-BKTYUXFKSA-N	682.884	3.963	0	40	KHAB	
CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C(=O)Cc1ccccc1)CC2=O	958317739	JBSGZLGCRPLXLQ-UIOOFZCWSA-N	517.670	3.930	0	40	KHAB	
COc1ccc(Cl)cc1NC(=O)CN1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3	1615125727	GNPMNSYVGSPZJM-MAARLIENSA-N	609.167	3.968	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1	2432745	LMIRZYCFBUFMOF-YAOOYPAMSA-N	522.513	3.739	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1	6601699	OVVJCRJHKPHNAF-GBXCKJPGSA-N	551.669	3.523	0	40	KHAB	
Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)cc1C	8774544	XQZFTXRVMRVUSY-JOCHJYFZSA-N	530.002	3.749	0	40	KHAB	aggregator
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1	12481330	BBHZFUJXVSXUEO-SVEHJYQDSA-N	529.616	3.987	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1F)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	12483257	GEFWAXOPQTWJOQ-CJAUYULYSA-N	507.591	3.697	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CNC(=O)c2cccs2)ccc1N1CCCC1	13137995	FARVBWUTNXDXLB-UHFFFAOYSA-N	514.629	3.526	0	40	KHAB	
CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4cc(OC)ccc4c3)C2=O)cc1	14095248	DRLLUHIRODMYPB-MUUNZHRXSA-N	502.571	3.736	0	40	KHAB	
C[C@H]1C(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C(=O)N1c1ccc(Cl)cc1	14170323	DVARKPQJJQNJAF-KRWDZBQOSA-N	519.023	3.701	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)c(C)c2[nH]c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	22864791	PPSYVHJAMWMOGW-MHZLTWQESA-N	543.672	3.912	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)c2ccc(F)cc2)cc1OC	60018634	JSKDWJBMBFWUCK-UHFFFAOYSA-N	527.574	3.804	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(OCc2ccccc2)cc1	60060587	OJPLIOVHDWKZEW-UHFFFAOYSA-N	566.661	3.866	0	40	KHAB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)C2=O)cc1	103037670	XUBOYQKTRFEUMD-PTGBLXJZSA-N	543.667	3.726	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105496864	RBDPIZCXAFROAU-JUTHHCEFSA-N	603.491	3.595	0	40	KHAB	
COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1OC	106703796	MQEJLKSDRDLOFS-YVLHZVERSA-N	582.372	3.527	0	40	KHAB	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C[C@@H](OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118918337	RUEZRUSCFUKLOZ-BSXCMTNWSA-N	512.536	3.861	0	40	KHAB	
COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(OC)ccc2N(C(=O)[C@@H]2CCCO2)C1(C)C	164629789	CQPDYUFDWRLJGD-KRWDZBQOSA-N	677.775	3.791	0	40	KHAB	
COc1ccc2nc3c(nc2c1)O[C@H]1C[C@H](C(=O)O)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@H]1C[C@H]1CCCCC3	206726772	IVROMYPOGKZNLP-BDZKPNBDSA-N	554.644	3.717	0	40	KHAB	
COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2NCCc2ccc(OC)c(OC)c2)cc1	217486959	OFJUZFRJOQIIEW-UHFFFAOYSA-N	514.600	3.586	0	40	KHAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)NCCNc2ccnc3cc(Cl)ccc23)CC1	222622502	XQUUVANCEBDECA-UHFFFAOYSA-N	521.014	3.665	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222709318	BOZMGJLLHJPLKD-FQEVSTJZSA-N	527.618	3.949	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222784343	ZHVCDRZOTSKOOT-AREMUKBSSA-N	565.667	3.773	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	223105965	CMVRBDOCZNLLIT-ZWKOTPCHSA-N	512.047	3.886	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	223701797	INNKSTQGTRLWSF-SFHVURJKSA-N	502.036	3.813	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224104590	GRAUMUMKRSXHOO-INIZCTEOSA-N	542.471	3.686	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224789285	IIUWTGKWTIWOBZ-MRXNPFEDSA-N	544.899	3.812	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224917262	XSCOKXDCDIPWBW-VWLOTQADSA-N	586.110	3.999	0	40	KHAB	
S=C(NCC1(c2ccccc2)CCOCC1)Nc1nc(N2CCOCC2)cc(N2CCc3ccccc3C2)n1	225993379	LUSAQUHHCFMVCA-UHFFFAOYSA-N	544.725	3.911	0	40	KHAB	
CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N(Cc1cc2cc3c(cc2nc1O)OCO3)C[C@H]1CCCO1	253500625	ZCWQRQJSRQGGSY-VWNXMTODSA-N	532.601	3.845	0	40	KHAB	
CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	256027932	KEKPFUNDVDBPAJ-HXUWFJFHSA-N	508.552	3.684	0	40	KHAB	
O=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2ccc(F)c(F)c2)C1)N1CCOCC1	257310663	UFZWJGNGCIWJRE-XMMPIXPASA-N	529.005	3.717	0	40	KHAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1)S(C)(=O)=O	260716836	GIAHZSYYNPDHMR-VWLOTQADSA-N	532.037	3.757	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O	408646576	VUPKZYQNATYMNT-WFZQVPDDSA-N	508.958	3.843	0	40	KHAB	
CCOc1cc(/C=C2\S[C](Nc3cc(C)ccc3OC)NC2=O)cc(Br)c1OCC(N)=O	408803792	AMTQSOGWHPEAFL-UHFFFAOYSA-N	521.413	3.792	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(I)c1OCC(=O)O	408937326	QJCLVOPBHOMTHB-PXNMLYILSA-N	556.740	3.900	0	40	KHAB	
CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(Br)c(OC)cc3OC)c(=O)n21	409016669	REJLQBWAIYRCOF-AQIZGWBQSA-N	647.544	3.612	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409033713	OZTVVEQMWATKCM-NNEOTPMHSA-N	675.760	3.575	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccc2ccccc12	409041590	ASGZEFNOGBBHND-OCEWKHMESA-N	514.603	3.969	0	40	KHAB	
O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409062849	BRYUMEKDCOPZLI-UHFFFAOYSA-N	600.535	3.756	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1Br	409068954	SZFKBTDJSXYRJG-MRACZJACSA-N	551.209	3.751	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC	409102991	WYPHIRJTJXKFDJ-MKWGYRPRSA-N	514.651	3.902	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1I	409227491	POHOWZVJTOREJF-YBFXNURJSA-N	596.399	3.917	0	40	KHAB	
CCOC(=O)[C@H](Cc1ccc(NC(=O)/C(=C/c2ccccc2)NC(C)=O)cc1)N1C(=O)c2ccccc2C1=O	820412	DQYKTOCQVPMCRF-XCGQMGKMSA-N	525.561	3.573	0	40	KHAB	biogenic
O=C(NC(=S)N1CCN(C(=S)NC(=O)c2cccc(Br)c2)CC1)c1cccc(Br)c1	3281369	JMMSMWAQJBKFAJ-UHFFFAOYSA-N	570.332	3.559	0	40	KHAB	
Cc1ccc(-n2c(S)c(C(=O)Nc3ccc(OC(F)F)cc3)[n+]3ccc(C(=O)NCCO)cc23)cc1C	3287871	GJOJUPDTVUNMCX-UHFFFAOYSA-O	527.573	3.697	0	40	KHAB	
COc1cc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc5ccccc45)CO[C@H]23)cc(OC)c1	3841732	TZBHVCFMYRQTII-OLKYXYMISA-N	509.584	3.927	0	40	KHAB	biogenic,in-vitro
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cccc(Cl)c4)CC3)cc2c1	6135357	HFLGUSYMWRDCLK-ZEQKJWHPSA-N	534.064	3.821	0	40	KHAB	
COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OC)c(COc4ccc(F)cc4F)c3)c(=O)n12	8455090	UVSQUCUAKAUHNI-FADNWJBFSA-N	578.593	3.725	0	40	KHAB	
O=C(Nc1ccc(I)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O	9425837	GDVPJAMJKAFXSN-CEDHKZHLSA-N	514.363	3.872	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(=O)(=O)N(C)C)c1	9694794	NRMBLFDRXDUMBP-UHFFFAOYSA-N	508.644	3.527	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2cccnc2)cc1	9763787	NMTKDVXCBCMTGU-JOCHJYFZSA-N	506.559	3.929	0	40	KHAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(C)ccc1C	10041542	UFBQREQKUATUBW-ZRDIBKRKSA-N	509.632	3.992	0	40	KHAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)[C@@H](C)Oc2ccc(F)cc2)CC1	12521987	YVFSPCXAFARSTI-HXUWFJFHSA-N	518.655	3.548	0	40	KHAB	
O=C(O)c1ccccc1C(=O)NCCCCSC1=NN=C2c3ccccc3N[C@H]2N1C[C@@H]1CCCO1	13113440	IMRGTFAJUIERAQ-SBUREZEXSA-N	507.616	3.635	0	40	KHAB	
COc1ccccc1N1CCN([C@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1	19826340	OZUKLWXMWOIRCH-MUUNZHRXSA-N	521.625	3.792	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@@H](c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)c1	20079579	XBOMTPOLBKMCTL-LXFBAYGMSA-N	527.673	3.839	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2ccccc2OC)CC1	20080130	JZQMWIGFGXNTAS-VWLOTQADSA-N	517.634	3.589	0	40	KHAB	
CC[C@@H](c1nnnn1Cc1ccccc1)N(CCCN1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O	20109421	YOEDIVGFTIIGES-MHZLTWQESA-N	529.689	3.855	0	40	KHAB	
COc1ccc2oc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3N3CCN(C)CC3)c(C)c2c1	32999696	QILJAFHCWOXPRT-UHFFFAOYSA-N	526.659	3.929	0	40	KHAB	
CCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1cccc(OC)c1	100337736	KKCDZWMAFUXQME-IADCTJSHSA-N	543.624	3.908	0	40	KHAB	
COc1ccc(S(=O)(=O)NCCC(=O)Nc2c(C)cc(C)cc2C)cc1N(C)S(=O)(=O)c1ccccc1	102415920	ZGZKOYQGBBJLQL-UHFFFAOYSA-N	545.683	3.753	0	40	KHAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(Sc3ccccc3)o2)[C@@H]2CCS(=O)(=O)C2)cc1	102436112	KDICLEBUJLAMKX-LJQANCHMSA-N	535.665	3.986	0	40	KHAB	
COC(=O)c1ccc(CSc2nnc(NC(=O)CN3C(=O)N[C@]4(C[C@@H](C)CC(C)(C)C4)C3=O)s2)cc1	103039277	OVJFGKKTFDTERK-BSEYFRJRSA-N	531.660	3.692	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cccc(Cl)c2)cc1	113937840	IRIDNBDJEQMWOR-UHFFFAOYSA-N	541.029	3.980	0	40	KHAB	
COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@H]1[C@H](O)[C@@H]3O	118914752	KSCWIOGZGIBWFU-XQHOSEJSSA-N	522.679	3.650	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1cc(C(F)(F)F)ccc1Cl	215969836	KFXPKVBQLRHZRT-UHFFFAOYSA-N	562.979	3.959	0	40	KHAB	
COc1ccc(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)NCc1ccccc1	222908178	QNPHUHLFBXVAJA-GDLZYMKVSA-N	585.682	3.940	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	223004500	ITNXLBMMHBZZCZ-MRXNPFEDSA-N	544.899	3.730	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223286222	AOJLEASCVYUNSJ-DEOSSOPVSA-N	517.692	3.882	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223398396	AOFVCPPEAWXNNU-ATIYNZHBSA-N	547.677	3.694	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	223441881	UFNNBLCLIXRKIH-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223601286	GWYIKSPLNFCOKW-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223814600	VFFVLAZKEVMYLN-QFIPXVFZSA-N	513.582	3.594	0	40	KHAB	
COc1ccc(-c2nnc(NS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)s2)cc1	223899394	PDNLDFFVLADNRW-UHFFFAOYSA-N	508.994	3.772	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224005724	GIGLJRDCDKMEEO-SANMLTNESA-N	543.636	3.897	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	224045632	SPMKECUXOSQRBI-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224088444	NHUHNFGVNIVGLU-IBGZPJMESA-N	527.609	3.848	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	224105969	PBNKJCWDODAUSM-KRWDZBQOSA-N	566.518	3.750	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224571601	HQTXPXCNLZFYLG-IBGZPJMESA-N	530.474	3.712	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224580587	BSIWYGYKVHDAQW-QHCPKHFHSA-N	566.120	3.989	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224654079	FVBAKSXDPOXTMC-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224671394	FIFIOIAOOLDKBD-QGZVFWFLSA-N	513.582	3.592	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224717221	CATCCCCTGTZUBG-INIZCTEOSA-N	574.925	3.819	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	225026716	ZYFCJQIOZUKFAW-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225180983	UHJHBQTUYXTYTQ-SFHVURJKSA-N	512.047	3.887	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225191075	RBQQTUJRNOJJQZ-HXUWFJFHSA-N	579.561	3.928	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225424847	CONPDVVUMJDROX-FQEVSTJZSA-N	557.644	3.510	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225440367	SHVRVCSRBRUUDI-JOCHJYFZSA-N	512.047	3.621	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	225458693	YPBPISZKCPISCM-SFHVURJKSA-N	562.461	3.947	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	260762160	ONRBSTBXTFHQDM-AREMUKBSSA-N	537.682	3.546	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC	260799547	QCGIUHNWKOBKAG-GOSISDBHSA-N	552.093	3.599	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	260882334	IXSGKVSPHZCQKI-MSOLQXFVSA-N	513.582	3.803	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260905982	PREOFUKDQBAESS-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260928014	HJIMFUMUJWXEEE-URXFXBBRSA-N	534.698	3.777	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260929294	WAMPMZUVQAHTAX-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	260990426	PXGSCPZAZQPILK-IRXDYDNUSA-N	542.471	3.686	0	40	KHAB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)Nn1c(C(=O)Nc2ccccc2F)cc2cc(Br)ccc21	408576370	GRCLUFBDQMDRQE-UHFFFAOYSA-N	553.344	3.910	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N1CC(=O)Nc2ccccc21)S(=O)(=O)c1ccc(SC)cc1	408603888	GJPYFNPEVJPWRL-UHFFFAOYSA-N	511.625	3.988	0	40	KHAB	
CCc1ccc(NC(=O)c2cc3cccc(OC)c3n2NC(=O)C(=O)Nc2ccc3c(c2)OCO3)cc1	408610793	UMDABILFIJVWBA-UHFFFAOYSA-N	500.511	3.902	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)cc2)c(OC)c1	408694438	HAXXFFVCRRHIAE-KRWDZBQOSA-N	565.695	3.606	0	40	KHAB	
O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	408695958	WUIJZLAHEYUFRP-UHFFFAOYSA-N	529.615	3.815	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@H]1c1cccs1	409169277	PEODYUWOGGPQON-SOUQWLJBSA-N	599.734	3.998	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccn2-c2ccc(I)cc2)C1=O	409243657	XKJUMVBQCLQRTQ-CPNJWEJPSA-N	542.333	3.622	0	40	KHAB	
Cc1cc(Br)c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)cc1C	409356329	MHCVRAZIGKCZSS-UHFFFAOYSA-N	506.401	3.994	0	40	KHAB	
O=C1NCCOCCCCC2(CCN(C(=O)CC3CCN(c4cccnn4)CC3)CC2)COc2ccccc21	643563975	PPUGWCJUXRRDRD-UHFFFAOYSA-N	535.689	3.701	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCCOc2ccc(Cl)cc2)NC(=O)c2ccccc2OC[C@@H](CC(C)C)N(C)C1=O	643578288	NLAWXSMMERQAFZ-NPAAKHOSSA-N	615.171	3.820	0	40	KHAB	
CN1CCN(Cc2cccc(CN3CCOCC3)c2)CCOc2ccccc2Oc2ncccc2C1=O	643588413	GNUXZZFJHRWUSF-UHFFFAOYSA-N	502.615	3.673	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(CCc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1	1375759	ZQBMVUKFFPWKIC-UHFFFAOYSA-N	524.581	3.545	0	40	KHAB	
COc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1OC	6136461	AGVUCMBWZLFHRK-AREMUKBSSA-N	533.608	3.698	0	40	KHAB	
Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](c2cccnc2)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1	6172556	IYXMMFOAPYXXMW-DEOSSOPVSA-N	557.602	3.738	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1	6600961	ILJXRHUFEPMSDT-QFIPXVFZSA-N	525.606	3.809	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccc(Cl)cc1	6821021	LPXUARHWEKYZTN-OAQYLSRUSA-N	527.025	3.881	0	40	KHAB	
CCCCCCOc1ccc(N2C(=O)C[C@@H](N(Cc3ccc4c(c3)OCO4)C(=O)/C=C/C(=O)O)C2=O)cc1	9434715	ZRVQUTZIPSKQDD-CHHLAKQQSA-N	522.554	3.676	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)c2c(F)c(F)c3c(c2F)N(CCC2=CCCCC2)CCS3(=O)=O)CC1	12321447	NVNNRQCYZJANEY-UHFFFAOYSA-N	529.581	3.502	0	40	KHAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1	12481322	BBHZFUJXVSXUEO-ABYGYWHVSA-N	529.616	3.987	0	40	KHAB	
COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)N2CCOCC2)cc1	12521246	NJQFZLSGGKCHBJ-AREMUKBSSA-N	509.628	3.608	0	40	KHAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2ccc(F)cc2)CC1	12521561	PECRXJFYORLHIM-MDWZMJQESA-N	500.640	3.794	0	40	KHAB	
CCCCN(C(=O)[C@H](C)Oc1ccc(Br)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12850256	HZEALIWLLDUVGM-INIZCTEOSA-N	515.408	3.530	0	40	KHAB	
COc1ccc(C(=O)N2CCC(c3nc(O)c4nnn(Cc5ccccc5Cl)c4n3)CC2)cc1OC	13083176	JSRJVNKEWRPKLP-UHFFFAOYSA-N	508.966	3.666	0	40	KHAB	
Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O	13678632	WBQRWDJBTTVWAH-QGZVFWFLSA-N	514.069	3.616	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O	13716393	SCCAHISNVCBYCE-QHCPKHFHSA-N	507.678	3.661	0	40	KHAB	
O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1	16043508	RCJSIWUGWWCPHT-RXFWQSSRSA-N	504.930	3.841	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	16682445	IPIXRINQXDKFAL-ZDGAQAAHSA-N	522.623	3.603	0	40	KHAB	
COc1ccc(-c2cc(NC(=O)COc3ccc(Br)cc3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1	41024826	ILOURDVXOFRNTB-QGZVFWFLSA-N	520.405	3.698	0	40	KHAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4c(Cl)cccc4s3)cc2)C[C@@H](C)O1	60209414	PFQVABZKMJKOAU-IAGOWNOFSA-N	537.107	3.956	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1	70700479	KFGYFUABRHPIOH-IDCDSMMUSA-N	526.980	3.998	0	40	KHAB	biogenic
COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)CS[C@H]2CCS(=O)(=O)C2)cc1OC	71418214	ZHRUQGSDRAEIQM-SFHVURJKSA-N	546.667	3.719	0	40	KHAB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Br)c3O)c(=O)n2[C@H]1c1cccs1	97958761	QMWSCYCRMFZKDS-KCPLEYNQSA-N	539.860	3.981	0	40	KHAB	
COC[C@@H](C)NC(=O)Cn1cc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)cn1	98042707	CBOKFEUGJAGTLX-XYPHTWIQSA-N	539.946	3.797	0	40	KHAB	
NC(=O)N1CC[C@H](n2c(=O)[nH]c3cccnc32)C[C@@H]1[C@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O	100039046	IGPJIPJVBAUGIU-DOHHPOSVSA-N	566.531	3.672	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)cc1	100335415	LZWCRHKESQYHFM-IRPSRAIASA-N	543.624	3.908	0	40	KHAB	
COc1cc(-c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(OC)c2)ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	102708773	CJSSMRCFEKDGAA-WKJJGENPSA-N	536.584	3.994	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)sc(C(=O)N(CC)CC)c1C	102989042	UXTPDFFFWCSLOU-UHFFFAOYSA-N	536.603	3.537	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@H]1c1ccc(SC)cc1	103903794	HZTUMFPDBDIFCA-YWFITGJYSA-N	562.511	3.942	0	40	KHAB	
COc1ccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1Br	105303756	KTQQXSCAIOUYAA-UHFFFAOYSA-N	524.309	3.990	0	40	KHAB	
CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1cccc(I)c1	105304005	PSSPYTKZUIAZTP-UHFFFAOYSA-N	523.425	3.996	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	111461060	WOKYDUABXVBMRS-VZIOXZNFSA-N	557.466	3.968	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1OC	113936467	WCVWMIAOHPCIMZ-UHFFFAOYSA-N	536.610	3.579	0	40	KHAB	
COC(=O)c1cn(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12	222588606	VZIAYSNJLAHABM-UHFFFAOYSA-N	508.552	3.981	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222688607	ULGKXHPFTDLDTB-SFHVURJKSA-N	524.083	3.755	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)NCc2nc(-c3ccccc3Cl)no2)s1)c1ccccc1Cl	223235062	FRCRTOHMRNVSRA-UHFFFAOYSA-N	511.372	3.626	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCOc2ccccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223777822	BKNIBHIIMGDHFA-UHFFFAOYSA-N	544.626	3.502	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	224075311	FAXXNBSSARPYRO-NRFANRHFSA-N	541.645	3.626	0	40	KHAB	
CSc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C(=O)N1CCCCCC1	224395785	GNIGRDHNOJKOAH-UHFFFAOYSA-N	595.809	3.957	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC1CCCCC1	224698156	QJZCQEMJVJWEQQ-NRFANRHFSA-N	532.682	3.613	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224773658	IAGJEOROSDUKMX-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224813844	UAQRHLZABMGEIM-GOSISDBHSA-N	532.062	3.741	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	225012975	KMWUGRPGAVSFJR-QFIPXVFZSA-N	583.707	3.851	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	225032190	JGIAWDUSGUYTIF-UHFFFAOYSA-N	557.650	3.850	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225144635	DDEGVDNBYBWMKM-OAQYLSRUSA-N	524.083	3.757	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225327888	OAZGHZCLOMSSMY-UEXGIBASSA-N	508.446	3.968	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225362752	JYYGNYRWIBEHHI-VWLOTQADSA-N	559.729	3.769	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	225445526	LTVPYSQTOYNVEE-IBGZPJMESA-N	574.497	3.816	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225596363	CXYJKBHIEXICNQ-VGOFRKELSA-N	512.047	3.967	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	261126049	ZZFOYKPTUZCGSF-MSOLQXFVSA-N	566.518	3.750	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1OC	408584462	PZMWXYWYESIHSU-OAHLLOKOSA-N	502.976	3.894	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1	408586951	AINCMWPIXCRCTO-UHFFFAOYSA-N	539.654	3.565	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	408594290	POWOETQWFPHQGF-UHFFFAOYSA-N	512.584	3.683	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	408714533	AYDQKGMLYQFHLU-DFBJGRDBSA-N	556.040	3.844	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OC)c4OC)c(=O)n32)cc1	409081642	HJNRCIZDFQACAU-OGRZUZBBSA-N	541.629	3.900	0	40	KHAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(C)cc43)c(=O)n21	409126674	BLKKQEAYGBBBFK-MOBKVPTQSA-N	582.476	3.589	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC(F)F)c(OC)c4)c(=O)n32)c1	409156416	ODPIQZDHZGINPZ-VVOOWDFBSA-N	544.576	3.805	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@H]1c1cc(Br)ccc1OC	409156856	PFDQIICCKCNBDT-SFKHYTNKSA-N	684.609	3.969	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1	409204488	HYPZMNPDRISWGK-UHFFFAOYSA-N	509.632	3.787	0	40	KHAB	
O=C(CCOc1ccc(F)cc1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578382	UTHDCGTZZDTVBE-WUFINQPMSA-N	556.675	3.545	0	40	KHAB	
COC(=O)C1=C2[C@@]3(OC(C)=O)C[C@H]4C[C@@H]5[C@H]3CC[C@H](C)N5[C@]24[C@@H]2CC[C@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]2[C@@H]1OC(C)=O	2048392587	ORUDPNXLVHQHOC-RJTBZIMVSA-N	635.710	3.532	0	40	KHAB	
COc1ccc([C@@H](NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2)cc1	922978	VBOUYHCFBMGTNL-VWLOTQADSA-N	500.642	3.938	0	40	KHAB	
CC(C)(C)NS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C[C@@H]2CCCO2)cc1	933188	HBEYFQUNYGTFFS-SFHVURJKSA-N	501.070	3.787	0	40	KHAB	
COc1ccc(CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1	933204	WNKIJJHZICTYPX-UHFFFAOYSA-N	509.049	3.990	0	40	KHAB	
C[C@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O	2134698	NACMXIVJYCAUIP-QKVFXAPYSA-N	510.930	3.701	0	40	KHAB	biogenic
COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NC4CCCCC4)C(=O)N23)c1	2967978	BXCKNBOCILPBFO-QFIPXVFZSA-N	519.627	3.865	0	40	KHAB	
O=C(CCn1c(SCC(=O)c2ccc(F)cc2)nc2cc3c(cc2c1=O)OCO3)NCc1ccc2c(c1)OCO2	2975563	PGHMPKHDHPKNPN-UHFFFAOYSA-N	563.563	3.675	0	40	KHAB	
Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)cc2C1=O	3326050	KIJIYHNPJCOMAL-CQSZACIVSA-N	531.590	3.876	0	40	KHAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1)N1CCCCC1	6131036	JNGUVKAZFIZMQY-UHFFFAOYSA-N	539.723	3.957	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C3CCN(Cc4ccccc4)CC3)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1	6281125	IXUHYJYVLHPZDV-PMERELPUSA-N	582.709	3.930	0	40	KHAB	
Cc1cc2nnc(SCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)n2c2ccccc12	8684424	KGDNXWDUUPVAOD-UHFFFAOYSA-N	532.047	3.596	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	12479893	PUAPXHFHBARXEZ-KCWPFWIISA-N	501.562	3.636	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	12481176	HGOOHPUTSQHNQT-KCWPFWIISA-N	519.552	3.775	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccn1C)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	13031844	LLSHWIFQEZHRGP-SANMLTNESA-N	516.602	3.573	0	40	KHAB	
COC(=O)[C@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1	13117753	BQIHUWYHAWCKFK-KRWDZBQOSA-N	508.666	3.515	0	40	KHAB	
O=C(NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1	22229370	HEIAWGOWVSVTOK-UHFFFAOYSA-N	521.639	3.738	0	40	KHAB	
CCOc1ccc(OCCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1	24765582	YHRFDGQGALXANS-UHFFFAOYSA-N	504.605	3.519	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	97959626	AJUNSNUJRVUYDF-RZXXJPOTSA-N	531.403	3.709	0	40	KHAB	
COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(OC)cc3)c(=O)c3ccc(C(=O)NCCc4ccccc4)cc32)cc1	97999316	XSZFBMZQEKNHGU-UHFFFAOYSA-N	578.625	3.781	0	40	KHAB	biogenic
COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1OC	98048940	PIQBAVUCIQTDNE-UHFFFAOYSA-N	533.610	3.988	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NC4CCCCC4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NCc2ccccc2)cc1	100431110	SSUAGWZIDSHRDB-LGFWFABXSA-N	557.691	3.544	0	40	KHAB	
O=C(NCc1ccccc1)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c2=O)CC1	101273271	PYNVTUQRJVWGJL-UHFFFAOYSA-N	617.747	3.835	0	40	KHAB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)C2=O)cc1OC	103025467	NWJJBEGSNQVQGJ-XQNSMLJCSA-N	573.693	3.653	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCc2ccc(OC)cc2)cc1	222716333	CQYBELDEVAWIPO-QFIPXVFZSA-N	537.682	3.660	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1	222853942	JXMQNQBOROFXNE-GOSISDBHSA-N	548.036	3.846	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H](C)C(=O)NCCC(C)C)cc1	222953534	IGFZCZCUDOMTQZ-HSZRJFAPSA-N	543.730	3.992	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223088682	WZAOHOALNXTEAH-NRFANRHFSA-N	517.692	3.882	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223098904	KAPRTBCXOBYIDF-HHHXNRCGSA-N	521.683	3.846	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223167873	UJCKEERYQNMPJF-LJQANCHMSA-N	520.866	3.966	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223214318	BKZZPMQHNLDBAJ-GOSISDBHSA-N	537.963	3.817	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	223379581	OPFPCZDYKUEMGQ-XMMPIXPASA-N	527.618	3.583	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	223428560	YAEJIDOJWOSAFI-RUZDIDTESA-N	541.645	3.891	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	223529830	XIXHYOBCVWJCAI-JOCHJYFZSA-N	501.693	3.952	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223868546	BUJDAZAVSWOQLG-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224567020	AMDKYNFWLUHSPW-XMMPIXPASA-N	501.693	3.957	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224568633	CLTOTKGSLPZHCD-VWLOTQADSA-N	517.692	3.739	0	40	KHAB	
COc1ccc(CNC(=O)CCCN(c2ccc(Br)c(Cl)c2)S(C)(=O)=O)cc1OC	224869134	DLJRQCJPASLTAH-UHFFFAOYSA-N	519.845	3.982	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	224869622	IYKXKNQAZQPDKL-OAQYLSRUSA-N	505.656	3.932	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224996516	SJDNHXKENTZAEY-XMMPIXPASA-N	598.519	3.758	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	225197440	JCWPQYJFUJPHRK-LJQANCHMSA-N	500.020	3.699	0	40	KHAB	
CCOc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(Cl)cc2)cc1	225246128	UIYTZASYQUHJSS-OAQYLSRUSA-N	517.003	3.890	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225393833	FOYBPXBQCBUMEL-RTBURBONSA-N	524.083	3.755	0	40	KHAB	
COc1cccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4Cl)s3)n2)c1	225641238	XLGXUMYKXQCPRH-UHFFFAOYSA-N	555.425	3.977	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(CC(N)=O)cc1)c1ccc(Cl)cc1	226050685	QPQARXHSZLGGRX-UHFFFAOYSA-N	501.992	3.519	0	40	KHAB	
O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1	226083218	CDSWZPFUSIMCPG-LJQANCHMSA-N	534.476	3.653	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)cc1	260720172	GKNVKAXQGMVHMZ-QGZVFWFLSA-N	514.475	3.864	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCO2	260993537	QJIIJYMOVQZQBL-QGZVFWFLSA-N	538.066	3.557	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	260994709	QNYHSRPZKZEEGH-IRXDYDNUSA-N	528.046	3.586	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21)Nc1ccccc1O	408670289	ILZYTSBSXQRBGN-VUUXHMSQSA-N	503.352	3.730	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408724800	CMEZKRKSFSOGIC-SPQRHKFCSA-N	554.793	3.649	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c2=O)=N1	408859216	QYADDVMOULBFDI-KZVLXBEFSA-N	616.534	3.779	0	40	KHAB	
CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)cc1	408922276	YXIVYYISOXXXFC-SFHVURJKSA-N	517.629	3.679	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409076823	BJSVMOHRXOGBAX-SEXPAEGTSA-N	617.518	3.985	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1ccc(OC)cc1	409117350	LKKZQVRVEBWSIR-OKAHBUAWSA-N	551.624	3.575	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c2=O)=N1	409163095	LUAXVPITOYCEPC-BFOKUZPWSA-N	619.740	3.597	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1Br	409248737	IHVZVTYRHZFGKY-LICLKQGHSA-N	566.792	3.584	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)ccc1Cl	409268905	ZJLZNXMFIUWXEG-UHFFFAOYSA-N	534.949	3.871	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409271885	DRHFIFYCQKDJLB-ZBXXMNEPSA-N	578.672	3.658	0	40	KHAB	
COc1ccc(NC(SCC(=O)Nc2ccc(C)c(Cl)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409387072	NMJVSEASRNQPMW-UHFFFAOYSA-N	502.980	3.703	0	40	KHAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(C5CCCC5)ccc41)CC[C@@H]3O)N(Cc1cccs1)C2	514287652	VEXYIAOPANLQND-OHYCJCQKSA-N	553.725	3.586	0	40	KHAB	
CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CCO2)C1=O	643556561	LUHOOYWDDRHIKR-PMERELPUSA-N	543.705	3.885	0	40	KHAB	
COc1ccccc1C(=O)N1CCCCN(C)C(=O)[C@H](CCCN(C)C(C)=O)N(C)C(=O)c2ccccc2OCCC1	643560413	XSRPRLZRIJMTPS-MHZLTWQESA-N	580.726	3.558	0	40	KHAB	
COc1ccc(OCCNC(=O)[C@@H]2CCC(=O)N(C)[C@@H](Cc3ccccc3)COc3ccccc3C(=O)N(C)CC(=O)NCCCOc3ccccc3C(=O)N2)cc1	643570342	ZXPMMAACMVMZMI-OCZFFWILSA-N	793.918	3.888	0	40	KHAB	
COc1cc(CCC(=O)N2CCCN(Cc3cccnc3)CCCN(C(C)=O)c3ccccc3C2)on1	643580395	WSUMSWGGXJSLMR-UHFFFAOYSA-N	505.619	3.689	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)Cc2nnnn2Cc2ccc(OC)cc2)cc1	927855	ASTLISQRGUXFNL-UHFFFAOYSA-N	526.597	3.791	0	40	KHAB	
CC[C@H](SC1=Nc2ccccc2C2=N[C@H](Cc3c[nH]c4ccccc34)C(=O)N12)C(=O)N1CCOCC1	2964351	JRMMQMHKFABTKQ-PKTZIBPZSA-N	501.612	3.740	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	8398729	OBOMQHBXQPCFBE-UBXANZILSA-N	513.413	3.569	0	40	KHAB	
CNC(=O)CSc1nnc([C@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)n1-c1ccccc1	12416916	LKLKYWGALANTMK-JOCHJYFZSA-N	507.641	3.784	0	40	KHAB	
O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	13017837	UUBSVMAOCQJCQE-UHFFFAOYSA-N	508.003	3.734	0	40	KHAB	
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)cc2)s1	59522815	RRXKFHRXJBWOER-UHFFFAOYSA-N	571.706	3.974	0	40	KHAB	
COC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc(C(=O)OC)c1	59833862	ILCPRKYGNWZFJD-DEOSSOPVSA-N	538.622	3.713	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2cc(C)cc(C)c2)cc1OC	59980762	PGKPQMHYDJKJIV-FQEVSTJZSA-N	560.694	3.797	0	40	KHAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C(=O)N[C@@H](C)c2ccccc2)C(C)C)CC1	70691860	XOMFYQPMWQQPMN-NKKJXINNSA-N	562.777	3.890	0	40	KHAB	biogenic
COc1cc(-c2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)n2C)cc(OC)c1OC	97959318	BFYURNLKKFZMRE-GFCCVEGCSA-N	531.660	3.524	0	40	KHAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)c2C(N)=O)C1	97963563	AWGIPESPSLGJHK-UHFFFAOYSA-N	548.687	3.567	0	40	KHAB	
CCOc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)o2)cc(OCC)c1OCC	97963842	OMLLLARVANVWGJ-QZTJIDSGSA-N	574.656	3.983	0	40	KHAB	
C[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12	100164663	WIUYFMVPBXWLAG-WTRDRNLISA-N	556.622	3.769	0	40	KHAB	
C[C@@H](c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C)N1C(=O)COc2ccccc21	101068939	HLKCMWZUHAHNHJ-LBPRGKRZSA-N	520.384	3.934	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3N=Cc4ccccc4[C@H]3[C@@H]2C1=O	103514971	WPIIFKRMOLIXKH-LWSSLDFYSA-N	513.937	3.888	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccccc1	103862802	NBTVPJUAHCQPQO-ZEKHAJRLSA-N	526.614	3.953	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)nc1C	108447984	AMWMCBBFXVMJLC-FQEVSTJZSA-N	610.689	3.855	0	40	KHAB	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NCCc3c[nH]cn3)c(=O)cc1[C@@H](NC(C)=O)CC2	108451429	HUVVCDSXAIPWRF-AHWVRZQESA-N	591.709	3.772	0	40	KHAB	biogenic
CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]6CC[C@@]5(O[C@H]5OC(=O)C[C@H]56)[C@@H]4CC[C@@H]3C2)[C@H]1O	119163536	ADDYOHTYICXYDD-ORRHEKCPSA-N	534.690	3.554	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	163642219	QQKHFTODKFMULG-DKOMQPSQSA-N	631.501	3.512	0	40	KHAB	
CC1(C)CCc2c(cc(OCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c3c4c(c(=O)oc23)CCC4)O1	208169634	UPUYRXZNDIKZLZ-ZWKOTPCHSA-N	516.594	3.572	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)C1	222597643	SCUAWYWMCMRYID-AMGIVPHBSA-N	598.121	3.902	0	40	KHAB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)CC1	222614267	YSWQOWMFJGGPPC-UHFFFAOYSA-N	543.715	3.913	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223057929	CZZNYBOVDJKKMP-HZPDHXFCSA-N	516.010	3.716	0	40	KHAB	
COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)c1	223209492	PESQSMIMQYCVJV-JWQCQUIFSA-N	506.628	3.823	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223427222	YYWUJFKCHHABKH-HHHXNRCGSA-N	539.673	3.985	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223478879	ZTPOUTHXQNZGEL-MHZLTWQESA-N	553.656	3.571	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O	223767426	BAYMEXMJAXOPFC-HHHXNRCGSA-N	527.621	3.848	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	223810602	YICYHOVAYOQVET-IBGZPJMESA-N	597.519	3.842	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223834393	ZJLNSWDPZIZAPC-HXUWFJFHSA-N	540.469	3.862	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224441332	AGPWTOPEIQHLFY-DEOSSOPVSA-N	551.640	3.525	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	224637862	ZAHQAFKXGACBIZ-QFIPXVFZSA-N	523.655	3.834	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224680397	NPWVIOWXRLPOAT-JOCHJYFZSA-N	512.047	3.825	0	40	KHAB	
COc1ccc(N(CCCC(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)S(C)(=O)=O)cc1	224827069	GBFOFNNPOOOMMV-UHFFFAOYSA-N	500.621	3.905	0	40	KHAB	
Cc1n[nH]c(SCCNC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)n1	226024983	RBNIHMHDQYHMSR-UHFFFAOYSA-N	558.911	3.628	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1	226053146	CCVQWDXZHBWTEQ-UHFFFAOYSA-N	555.722	3.872	0	40	KHAB	
CC(C)c1nccn1CCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1	257210325	BUCCJQMKYYLKGG-MHZLTWQESA-N	517.070	3.987	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260868206	CZTWEWKFDXXXTG-OAQYLSRUSA-N	517.692	3.774	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260890129	CVHLMUMJDPWQKG-CJFMBICVSA-N	533.691	3.582	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NCC(C)C)c1	260921130	SUOONIYKBWWOTG-HSZRJFAPSA-N	595.718	3.851	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC	261007127	RIPIPVPOGNRFGM-LJQANCHMSA-N	566.120	3.989	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)c2ccccc2)cc1OC	408621731	MBDLVHWRYJBKLV-UHFFFAOYSA-N	523.655	3.865	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1	408704383	MRNYDLCIGFMANC-UHFFFAOYSA-N	501.630	3.798	0	40	KHAB	
COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4ccc(N5CCOCC5)o4)c(=O)n31)c1ccccc1CC2	408769170	LNBZJJQGEIVXMX-QPWQWLJXSA-N	525.630	3.757	0	40	KHAB	
CCOC(=O)COc1cc(Br)c(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCC	408902863	MLZIRTOCLNSURB-GRSHGNNSSA-N	503.374	3.560	0	40	KHAB	
CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCCO5)c(=O)n32)cc1	408927728	XJBCKCMFFPGBFE-IGSWSUAKSA-N	522.648	3.680	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	408985539	MRKPMBSUUPFCGL-QDNAUZDWSA-N	615.502	3.511	0	40	KHAB	
COc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409005789	VZANQAHIEBLCOH-UHFFFAOYSA-N	504.992	3.878	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2cc(Br)ccc2OC)c1	409251797	BQMJVGQZSUOGCK-UHFFFAOYSA-N	591.436	3.865	0	40	KHAB	
COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1I	409275864	MEYAFNRNZKMWKB-NVMNQCDNSA-N	552.346	3.746	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c(OC)c1	409409654	PSSVJQQQJGYLQO-LJQANCHMSA-N	561.682	3.915	0	40	KHAB	
O=C(c1cc[nH]n1)N1CCCCC2(COc3cccnc3)CCN(CC2)C(=O)c2ccccc2OCC1	643580897	XSHNPGUFACRICT-UHFFFAOYSA-N	503.603	3.811	0	40	KHAB	
Cc1c(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	647694	NHDALFZUPDGZFQ-UHFFFAOYSA-N	511.003	3.972	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	680850	CWKUJJBOSWSUKH-MFUBYVTQSA-N	543.041	3.868	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N	3435783	JLLDRGIOTMJIEY-UHFFFAOYSA-N	531.326	3.904	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1c[nH]c2ccccc12)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N	6074773	KHZNALYVRTZOHD-IBGZPJMESA-N	510.645	3.665	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N(Cc1cccnc1)C[C@@H]1CCCO1	6077515	IJJKRIAARSTZNM-HFZDXXHNSA-N	547.660	3.843	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(CCc1ccccc1)Cc1ccccc1	6239195	FYACOTZBQHKWNG-NDEPHWFRSA-N	538.608	3.724	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)o1	12467392	OPXXSOMEDLJEHR-QFIPXVFZSA-N	521.574	3.878	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)o1	12703022	QMYQUFHLAQMSDB-RUZDIDTESA-N	518.549	3.920	0	40	KHAB	
CCn1cc(C(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)c2ccccc21	20193829	ZITLEBOUHJUVHF-UHFFFAOYSA-N	501.609	3.870	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)COc4ccccc4C)cc3)CC2)cc1	57316518	JCCXQGBGMGWMBU-UHFFFAOYSA-N	518.639	3.858	0	40	KHAB	
CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1	98005923	ABRHIFHIZPRUHT-XMMPIXPASA-N	572.131	3.657	0	40	KHAB	
CCc1nc(N2CCN(C(=O)c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2)c2c3c(sc2n1)C[C@H](C)CC3	100361697	SWSGGFMCGUTCRC-TZIWHRDSSA-N	583.780	3.798	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	100618577	QQNGCWWEPIXKJC-LMSRTUJASA-N	574.611	3.774	0	40	KHAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@@H](C)n4nc(C(F)(F)F)c(Cl)c4C4CC4)[C@@H]3SC2)s1	100991050	KQALXJNXEZKZFR-RKIARWQSSA-N	609.077	3.685	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc([C@H]4SCC(=O)N4Cc4ccccc4)cc3)CC2)cc1	113632815	DCMPWTRZXKKELY-MUUNZHRXSA-N	535.691	3.916	0	40	KHAB	
CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	222895034	HXZSXNRETNGNSO-QFIPXVFZSA-N	507.656	3.650	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223085630	ZDJJDJSVOQDYOD-FQEVSTJZSA-N	503.665	3.573	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223163813	QOMCAUIWOLNOOT-SANMLTNESA-N	565.692	3.656	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223174042	HTRIRPAOKYHYNE-INIZCTEOSA-N	516.010	3.718	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223241313	RJGJGISBSPNLLG-QFIPXVFZSA-N	533.691	3.500	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	223700520	LRSAJAYWZGHVML-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224013296	RWVAOAJJWLICHX-HHHXNRCGSA-N	554.688	3.605	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224100408	NPQMYRUHJZVTCC-KWXIBIRDSA-N	515.654	3.802	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224276070	AJFDWWPTSNEELO-XMMPIXPASA-N	525.671	3.786	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C)c1ccccc1	224410162	SPQDOPRXIZRQCO-MHZLTWQESA-N	568.715	3.993	0	40	KHAB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O	224410857	BDCOIOIQTPEXFQ-HSZRJFAPSA-N	572.149	3.563	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	224659612	SXYJPCUMSJUFBJ-NRFANRHFSA-N	631.723	3.997	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225418524	JJNMEHNRVGWHSN-RUZDIDTESA-N	533.691	3.584	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	225445999	DEGCJLVQBUFOBQ-IBGZPJMESA-N	604.523	3.825	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260969460	MFRJONVDLKQYHB-OALUTQOASA-N	552.093	3.947	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O	408641187	KZXOKTVLLBRIAZ-WFZQVPDDSA-N	508.958	3.843	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3Cl)c(=O)n2[C@@H]1c1ccccc1OCC	408737969	GSLUTEFLQHNBGB-RWTNITNYSA-N	543.041	3.868	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	409017676	GMTJVWKJOPEJAH-DGGPYNQQSA-N	621.893	3.686	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(OC)c(OC)cc4OC)c(=O)n32)cc1	409034361	NPNCZAIJSVTWCX-JAYSWQADSA-N	552.649	3.611	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409117128	NNPICVOZIILNLM-PGFYKJRFSA-N	595.677	3.733	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c2=O)=N1	409119488	PLSMNRZNHYUJGE-FEYWKWKCSA-N	544.995	3.989	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)ccc1OCC(=O)N1CCCC1	409158025	WYOWSDBBJHCSJR-KMCFWPMWSA-N	662.809	3.521	0	40	KHAB	
CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O	409204411	GXELVBKZRWCVDK-KEBDBYFISA-N	577.409	3.837	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OC(C)=O)c(OC)c3)C2=O)ccc1Cl	409276811	WQJJVKRDWHVSPQ-OCKHKDLRSA-N	518.931	3.736	0	40	KHAB	
Cn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1-c1ccc(Cl)cc1Cl	409346163	MMUSZSAATUFHAF-UHFFFAOYSA-N	506.415	3.992	0	40	KHAB	
CN1C(=O)C(=C(Nc2ccc(F)cc2)SCC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)N(C)C1=O	409379108	UGNWBPGAIYRICF-UHFFFAOYSA-N	510.469	3.890	0	40	KHAB	
COc1ccc(OC)c(NC(=O)[C@@H](OC(=O)c2cccc(C)c2)[C@H](OC(=O)c2cccc(C)c2)C(=O)O)c1	409385210	IBEOZXGHWJIIPD-ZEQRLZLVSA-N	521.522	3.795	0	40	KHAB	
O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	524729658	CJDGYPLYDVGTQX-MKVNITDJSA-N	579.701	3.759	0	40	KHAB	biogenic
Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)c2c(F)cccc2F)CC1	2037884937	KBWSHINCSSVUKM-UHFFFAOYSA-N	513.585	3.995	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccccc1Cl	1825732	IPVQKZPOCVVQRH-CNSVBDKNSA-N	503.407	3.732	0	40	KHAB	
O=C(NN1C(=O)[C@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21)c1cccnc1	1884401	OXGGPPBJWOJRBS-UOYQGRGCSA-N	553.210	3.632	0	40	KHAB	
Cc1cccc(-n2c(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)nc3sc4c(c3c2=O)CCC4)c1	3320910	YIPHJVKGMHLQPI-UHFFFAOYSA-N	534.663	3.914	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N	6446187	BWUJQNNEHPUVBW-XMMPIXPASA-N	528.638	3.815	0	40	KHAB	
CC[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NC[C@@H]2CCCO2)CC1	9473424	IXLUCFGSOQCHJF-HAMDTZRPSA-N	514.692	3.505	0	40	KHAB	
CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)scc12	11758002	JXOAJXQCPVHCKL-UHFFFAOYSA-N	582.660	3.669	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](CC(C)C)C(=O)NC(C)(C)C)c(OC)c1	12476753	VJDXYWWVWVFVGW-HXUWFJFHSA-N	512.611	3.621	0	40	KHAB	
CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)n(CC)c12	13163062	LHFUMDRRTNGCJW-CGZGMLGNSA-N	503.646	3.660	0	40	KHAB	
Cc1cccc(N(Cc2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)S(C)(=O)=O)c1	13681599	BHRZPIOOGDHVDK-UHFFFAOYSA-N	521.639	3.648	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)c2ccccc2OC)cc1	20048909	WMRCLLPQVNQCKK-SFHVURJKSA-N	514.600	3.794	0	40	KHAB	
CCCCNC(=O)CC[C@H]1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)NCc3ccco3)N2C1=O	20642751	BQKAWOUPIXAAOE-RTWAWAEBSA-N	509.632	3.763	0	40	KHAB	
O=C(C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O)NCc1ccc(F)cc1	20643236	YAYXERTUUHSECH-QFIPXVFZSA-N	521.618	3.673	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NS(=O)(=O)c3ccccc3)CC2)cc1	21578452	FCVYNYJOXFGZPP-UHFFFAOYSA-N	506.049	3.960	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1C(=O)N1CCC(C)CC1	26119196	OJIYBLBODNWZPY-UHFFFAOYSA-N	517.673	3.554	0	40	KHAB	
COc1ccc(CCNC(=O)NC[C@@H]2CCC[C@@H](CNC(=O)NCCc3ccc(OC)c(OC)c3)C2)cc1OC	59663300	RPWVMXZPJIRTMF-DNQXCXABSA-N	556.704	3.911	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccccc1F	59923708	FVIFVGFRCRSAFO-UHFFFAOYSA-N	541.026	3.531	0	40	KHAB	
CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1	66156396	ZOPCMQQOEBIFJA-UHFFFAOYSA-N	551.665	3.906	0	40	KHAB	
O=c1ccn([C@@H]2O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@@H]2O)c(=S)[nH]1	85408803	DPTFURUZUAETMI-RFRHCEIRSA-N	502.592	3.534	0	40	KHAB	
CCCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	97946236	LXXLLOVYMYAKDP-PRLWALMFSA-N	594.686	3.920	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(Cl)nn(-c4ccccc4)c3C)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	97959482	VGWYLIJOVYRDMU-LWUPDDLQSA-N	579.078	3.963	0	40	KHAB	
CC1(C)[C@@H](C(=O)OC[C@H](O)CN2CCN(C/C=C\c3ccccc3)CC2)CC[C@@]1(C)C(=O)OC[C@H](O)CN1CCN(C/C=C\c2ccccc2)CC1	97966507	IQISTGJVJKTXQY-RKNHTBEXSA-N	716.964	3.899	0	40	KHAB	
O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C[C@@H](O)COc2c(F)cc(Br)cc2F)CC1	97985355	PSYIKOQIHXORGO-LJQANCHMSA-N	574.422	3.534	0	40	KHAB	
CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12)C(=O)Nc1ccc2c(c1)OCO2	102747492	UGOULZHMTMOLSL-QFQXNSOFSA-N	613.652	3.960	0	40	KHAB	
Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN(CC(=O)Nc2cc(C)nn2-c2nc(C)cc(C)n2)C2CCCCC2)n1	102817518	XXILXGCLMKRSBT-UHFFFAOYSA-N	585.717	3.700	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1	103027146	ORVPIEKGDXKNLS-UHFFFAOYSA-N	594.111	3.837	0	40	KHAB	
COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)cc1OC	103060215	MPZOIDRFSLDFCK-HSZRJFAPSA-N	558.616	3.905	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c1	103139532	JOOJCZWILKLZFQ-GKVSMKOHSA-N	533.050	3.994	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222518390	RTMGORLBYNOQKF-WZONZLPQSA-N	524.083	3.837	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1	222592747	VBEPINIWTLQPDG-GOSISDBHSA-N	548.036	3.846	0	40	KHAB	
COc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1	223016239	YKOBOPXDVDCRGQ-OZNIXHKMSA-N	545.680	3.749	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223148693	UCBYZVZYWURSKQ-MHZLTWQESA-N	567.708	3.554	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223420970	DQKCJOJCTKXBTQ-QHCPKHFHSA-N	521.655	3.713	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223579094	AXWALHIPRMIJEN-QFIPXVFZSA-N	503.665	3.575	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C	224123247	DSKISMQDYASLJB-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)ccc2Cl)c1C	224219990	XRIRJRICGMGBEQ-UHFFFAOYSA-N	566.101	3.817	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224660121	YTCFMKVGTHLVOD-OAHLLOKOSA-N	518.438	3.840	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O	224806820	TXRVKIMBOFWHJL-MHZLTWQESA-N	551.709	3.934	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	224849932	MONUJDGFYXPFAE-NRFANRHFSA-N	511.619	3.965	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224892128	VNXRFIGTYQBVPH-MRXNPFEDSA-N	560.500	3.720	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225020284	XKISDNYGQHYIIB-DEOSSOPVSA-N	503.640	3.848	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225197799	MZAAGUVWHGEMTQ-XMMPIXPASA-N	503.640	3.848	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1	225216006	AKRLDPKOFDNTOH-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
O=c1sc2cc(S(=O)(=O)NC[C@@H]3COc4ccccc4O3)ccc2n1Cc1ccccc1Cl	225284979	AUCZAFANDVJWBO-MRXNPFEDSA-N	503.001	3.883	0	40	KHAB	
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c2ccccc2O1	226077801	QIMYLNZKZBMJAJ-AMGIVPHBSA-N	568.095	3.894	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260792264	NWHSTMFWBFNOHZ-QGZVFWFLSA-N	543.608	3.812	0	40	KHAB	
Cc1cccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260882347	IYVKUCMLYGLPNN-OAQYLSRUSA-N	505.656	3.870	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	260990134	CMZMRSYJTMRHMD-MSOLQXFVSA-N	582.517	3.666	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261007705	GGVAHWKSOSANPN-MOPGFXCFSA-N	552.093	3.947	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OCC(=O)OC(C)C	408605259	XYBSKAUWUBMZBD-JAIQZWGSSA-N	502.520	3.840	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc(C(=O)OC)c1	408611713	QWUNNAKHEJALSI-UHFFFAOYSA-N	589.464	3.894	0	40	KHAB	
O=C(Nc1ccc(I)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1	408678831	IJDUFSGXJWONFZ-UHFFFAOYSA-N	502.349	3.611	0	40	KHAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408684994	KTWZFRGZIVWRKI-MXRFJIIXSA-N	551.437	3.912	0	40	KHAB	
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1	408705066	XRTVRSFNOVCYSY-IBGZPJMESA-N	559.666	3.669	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCSCc1ccccc1F	408715097	YPHVNUPHKWKFKY-UHFFFAOYSA-N	534.606	3.981	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	408927938	YQDCVIYLIBYGPA-OFCKJYIJSA-N	566.701	3.851	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	409013390	KDLOJHMCLCFVKY-WLGHQHAYSA-N	571.493	3.975	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(OC)ccc4OC)c(=O)n32)cc1	409084908	XVOVOKYAPZVBCF-CSJROMOCSA-N	541.629	3.900	0	40	KHAB	
CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)[C@H](C)Oc3ccc(CC)cc3)n2C)c1	409161488	XXJGPFJFIYIRQR-SFHVURJKSA-N	539.658	3.759	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409169516	QKMQPDKDSQGAFD-MTCCXWIASA-N	671.772	3.596	0	40	KHAB	
O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)CCOc2ccc(F)cc2)CCO1)N1CCCCC1	585286768	QSBSIPRWXIEQIZ-HHHXNRCGSA-N	502.558	3.813	0	40	KHAB	
CCn1nc(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCN(C(C)C)C3=O)C2)c2ccccc2c1=O	643556284	IMSMXPLEEZWLQM-WJOKGBTCSA-N	546.668	3.670	0	40	KHAB	
O=C([C@@H]1CCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1	643559664	XZLLHGYBBHKYFZ-XMMPIXPASA-N	571.715	3.757	0	40	KHAB	
O=C1N[C@H]2CCN(C(=O)c3ccc4c(c3)CCC4)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@H]1Cc1ccccc1	2037880060	SXZAMHQVKRGYOY-NGDRWEMDSA-N	555.719	3.997	0	40	KHAB	
COc1cc(C(=O)Nc2ncc3c(n2)C[C@@H](c2cc(OC)c(OC)c(OC)c2)CC3=O)cc(OC)c1OC	2104119	XGVSDKHAGBJDAS-CQSZACIVSA-N	523.542	3.693	0	40	KHAB	biogenic
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1	3358389	ZVBTVTMDKZCPFF-OUKQBFOZSA-N	578.581	3.780	0	40	KHAB	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1	3423475	VJNHPMJNFDDKCJ-FQEVSTJZSA-N	509.556	3.801	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)cc2)cc1	12481369	AJHVDXYJPKMDJW-YWEHKCAJSA-N	513.598	3.818	0	40	KHAB	
O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)OCc1cc(=O)n2cc(Br)ccc2n1	12639075	XQPPSURDYRZKPX-UHFFFAOYSA-N	508.328	3.723	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	16682357	NUFBWYXIJMJMIP-GJFKPFFXSA-N	520.607	3.511	0	40	KHAB	
O=C1[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1	18169974	IIPXIDATKIXOBE-BZDHPDOMSA-N	504.743	3.673	0	40	KHAB	
Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)c1C	19941260	HCWXDPCOEMMVCG-PGUFJCEWSA-N	501.624	3.612	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(Br)c2)cc1OC	20005378	LLGLIECASYEZBP-HXUWFJFHSA-N	519.417	3.995	0	40	KHAB	
COc1cc(C(=O)Nc2ccc3c(c2)OCO3)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC	22254518	MGPQGVHEJHAXCJ-UHFFFAOYSA-N	502.520	3.790	0	40	KHAB	
COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCc2ccc(Cl)cc2)cc1OC	27100753	XEEGYQLPKBVTON-QFIPXVFZSA-N	501.004	3.789	0	40	KHAB	
O=C(NC1CCCCC1)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1	28875341	HSDIXYSRIPFKEK-HLADLETHSA-N	620.732	3.705	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	60016285	PEYVNAVBNOWTMD-UHFFFAOYSA-N	545.683	3.833	0	40	KHAB	
Cc1ccc(Cn2c(=O)c3ccc(C(=O)NC4CCCC4)cc3n3c(=O)n(Cc4ccccc4)nc23)cc1	64588070	FQFYCAPXDAGAKS-UHFFFAOYSA-N	507.594	3.888	0	40	KHAB	
O=C(COc1ccccc1F)N1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)CC1	64789753	FECOCYRRBSJNTJ-UHFFFAOYSA-N	511.531	3.634	0	40	KHAB	
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)cc1	97980066	QETXGEQWMJEUGO-ZOGILVBSSA-N	533.606	3.506	0	40	KHAB	
CCOC(=O)c1c(NC(=S)N2CCN(c3ncc4c(=O)c(C(=O)O)cn(CC)c4n3)CC2)sc2c1CC[C@H](CC)C2	98008259	YHNMGSFWECWQSW-INIZCTEOSA-N	598.751	3.782	0	40	KHAB	
O=C(O)c1cccc(NC(=S)NC(=O)c2cc(I)ccc2I)c1	100008689	VJJDRWQVDABYKY-UHFFFAOYSA-N	552.131	3.721	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)ccc1C	103049639	ALGQGWQDHAFWPG-UHFFFAOYSA-N	557.694	3.792	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2	104991513	DBGUPMGXTDNWCZ-PQJGELLGSA-N	527.481	3.779	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1	113515511	OTNZGFPXTOATPM-UHFFFAOYSA-N	545.589	3.695	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c2ccc(C)cc2)cc1OC	215980379	IWQOSIOKQDKMAH-UHFFFAOYSA-N	611.702	3.745	0	40	KHAB	
Cc1nccn1-c1ccccc1CNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	216352275	XVFMKLSCZGPFCR-UHFFFAOYSA-N	500.930	3.935	0	40	KHAB	
O=C(NCCSc1nc(-c2ccccc2)n[nH]1)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1	222552968	VGILVCZSFPZLOF-QFIPXVFZSA-N	521.668	3.934	0	40	KHAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)cc1	222838067	ANIRZMYTVSUJDJ-UHFFFAOYSA-N	572.492	3.576	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222991518	WNYRCKLHTLFBTO-VWLOTQADSA-N	571.671	3.900	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223297435	NKKQDQPDGBBAMG-LJQANCHMSA-N	500.448	3.621	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223464918	UWOKHBLENPOTDV-FQEVSTJZSA-N	521.655	3.714	0	40	KHAB	
Cc1ccc(C)c(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1	224021741	HQOLUTGLFQCDCJ-UHFFFAOYSA-N	509.466	3.803	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](CC)C(=O)NC1CCCC1)S(C)(=O)=O	224616696	GXGJWIZIIWOLDE-DEOSSOPVSA-N	529.703	3.760	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224938043	RLRPORJKRTXRTF-XMMPIXPASA-N	535.682	3.960	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225028072	WOEKLFPHAWEWOE-RBUKOAKNSA-N	538.508	3.856	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225253016	WBZHXNXKULMEPN-GOSISDBHSA-N	571.513	3.535	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	225416183	SBJWQZFGIGCAIW-FQEVSTJZSA-N	527.618	3.501	0	40	KHAB	
COc1cc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc(OC)c1OC	226073100	SGNCRTPKEFOWIC-UHFFFAOYSA-N	541.464	3.534	0	40	KHAB	
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)cc1S(=O)(=O)N1CCCC[C@H]1C	230021318	VJVAQHDVSLTFLC-WOJBJXKFSA-N	549.715	3.931	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)S(=O)(=O)N(C)C)c1	260727303	IXLYBDFHDUBNLO-HXUWFJFHSA-N	523.099	3.512	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	260990132	CMVRBDOCZNLLIT-ROUUACIJSA-N	512.047	3.886	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	261015667	HNQKICLSQYGVKD-RTBURBONSA-N	568.534	3.946	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3cccc(C)c3C)n(NC(=O)C(=O)Nc3ccc4c(c3)OCO4)c12	408601137	ADUGHQFPXSWABJ-UHFFFAOYSA-N	500.511	3.957	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1	408638144	BLNDEBRWHIQWRV-GBWAXLIHSA-N	502.954	3.856	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OC	408952533	VILIHGZALSWKKK-AXADVEHHSA-N	712.946	3.625	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OC)c4OC)c(=O)n32)c(OC)c1	408975615	BGYXVSXTWAOWSA-ZGOFBEGVSA-N	571.655	3.908	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccccc1OC	409097418	GQJQDESQVUDNMD-GRVBVBMHSA-N	534.682	3.696	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@@H]1c1cc(Br)ccc1OC	409156847	PFDQIICCKCNBDT-CWJUKMOQSA-N	684.609	3.969	0	40	KHAB	
CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1	409165482	YOVODCSYURCANF-HNNXBMFYSA-N	532.464	3.955	0	40	KHAB	
Cc1nc(C)n(CCC(=O)N2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N(C)Cc3ccccc3)C2)n1	585285765	MNSGBPOZCHLEAX-MUUNZHRXSA-N	540.064	3.664	0	40	KHAB	
CCCc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](CC(C)C)NC(=O)C2)no1	643557054	VEOPDURQDPWVAH-LJQANCHMSA-N	519.042	3.856	0	40	KHAB	
COc1cc(CNC(=O)Cc2ccc3c(c2)CN(Cc2ccccc2)CC(=O)NCCCCCO3)cc2c1OCO2	643573042	ODRCLYDPBHYYSN-UHFFFAOYSA-N	559.663	3.964	0	40	KHAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc(OCC)ccc3[nH]c2=O)cc1	918543	SKGHEWGSHHYEDA-UHFFFAOYSA-N	521.595	3.890	0	40	KHAB	
O=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1)c1ccccc1	2185547	VWRPPYVEHRTLFZ-UHFFFAOYSA-N	549.682	3.873	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1	2681836	CXVJPXNCJFRRBV-GJFKPFFXSA-N	552.674	3.844	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074632	GUYKNRWRFUEBEX-HSZRJFAPSA-N	508.529	3.896	0	40	KHAB	
CC(C)C(=O)NN1C(=O)[C@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21	6133913	RZQXHMVPIJATAV-WZGNDQMWSA-N	518.205	3.579	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccncc1	6195612	LTBFXTAQYBYOCW-XMMPIXPASA-N	517.590	3.643	0	40	KHAB	
CCCCOC[C@@H]1C[C@]2(C[C@@](C)(C(=O)CSc3nc(-c4ccccc4Cl)n[nH]3)OC2=O)C(=O)O1	6480780	KPBXLCZGZGNIOY-CVRXJBIPSA-N	507.996	3.611	0	40	KHAB	biogenic
C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)OC(C)(C)C	8829437	MCLOYOSWGFFAEJ-GBXCKJPGSA-N	555.672	3.664	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCCN2CCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1	10450102	IYYMTBFSLAFYBW-UHFFFAOYSA-N	524.481	3.645	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C(c3ccccc3)c3ccccc3)CC2)c(C)c1	14359328	SUVNWMSFBUYUGS-UHFFFAOYSA-N	506.624	3.512	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)C(=O)Nc3ccc(Br)c(C)c3)CC2)cc1	15974975	IQOODTVWXCQWFF-QGZVFWFLSA-N	522.465	3.610	0	40	KHAB	
COc1cc(C(=O)Nn2ccc3c(cnc4c(-c5ccc(F)cc5)c(C)nn43)c2=O)cc(OC)c1OC	40397011	NTUGRWKWRLLEON-UHFFFAOYSA-N	503.490	3.568	0	40	KHAB	
CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2sc(SCC)nc21	49004094	VCFRHVKPGZWNTK-UHFFFAOYSA-N	510.597	3.536	0	40	KHAB	
CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2)CC1	57315944	NTDQHSJHQBBONV-WYMLVPIESA-N	510.641	3.555	0	40	KHAB	
CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)cc(C)c3OC)cc2)CC1	59331709	YLFWKTLVCCEYTJ-UHFFFAOYSA-N	519.465	3.952	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)S(C)(=O)=O	59885828	WWYBWOOYELAVPI-UHFFFAOYSA-N	526.011	3.993	0	40	KHAB	
O=C(Nc1cccc(C(F)(F)F)c1)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCC(Cc3ccccc3)CC2)[C@H]1O	67879426	UQSRLRMMNUNLNO-ZSXJVMONSA-N	505.537	3.635	0	40	KHAB	biogenic,in-vitro
COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	97947909	COGSAIKYZAKQSW-UHFFFAOYSA-N	545.658	3.903	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@H]1c1cccs1	100212304	XKVKTIYQAKMDRE-YJADQXIJSA-N	534.615	3.906	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccc(OC)c2OC)cc1OC	100336989	VHWGZDHVUCTGAL-ONOMSOESSA-N	589.649	3.535	0	40	KHAB	
CC1=NN(c2ccccc2)C(=O)[C@H]1[C@@]1([C@H]2C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)C(=O)N(c2ccccc2)N=C1C	100998683	GITWQMAQKZXVPJ-MWSYKCOMSA-N	598.641	3.720	0	40	KHAB	
COc1ccc(CCn2c(SCC(=O)NCc3ccccc3)nc3ccc(N4CCOCC4)cc3c2=O)cc1OC	102756340	PYXWPLGNOFSNKP-UHFFFAOYSA-N	574.703	3.902	0	40	KHAB	
O=C(c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1)N1CCN(C(=O)c2ccco2)CC1	102998084	WKYTVNPMLOFICQ-UHFFFAOYSA-N	521.567	3.993	0	40	KHAB	
COc1ccc(CCNC(=O)COC(=O)c2c(I)c(NC(C)=O)c(I)c(NC(C)=O)c2I)cc1	150481770	GCTLFLQPULOFGX-UHFFFAOYSA-N	805.145	3.942	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222512983	SQNJZCGKNGVGJR-IBGZPJMESA-N	560.072	3.716	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	222575478	PEGWHUBEDVRAGE-SANMLTNESA-N	543.636	3.897	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	222750405	IXBXEJSGRAZQSQ-CQSZACIVSA-N	520.866	3.885	0	40	KHAB	
CCCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	222872833	VLBFSTAMSLRSAX-HXUWFJFHSA-N	505.656	3.780	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223527451	GNSYOWDYRSAFRR-HXUWFJFHSA-N	557.644	3.592	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223568038	BDXQFVDLUZZYTC-INIZCTEOSA-N	534.000	3.987	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223733055	NSPBVKRUPCOKKP-IBGZPJMESA-N	506.068	3.891	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	223743324	WNTQAFDPMDWPHN-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224013435	LTYMBHRMZNSUTG-HSZRJFAPSA-N	542.073	3.977	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224807179	AOULTSWSGLHDFF-INIZCTEOSA-N	500.448	3.557	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225007140	XCAZTTLFJZMWFC-RTBURBONSA-N	509.619	3.843	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225284583	HDXXYCDADQBVBL-MUUNZHRXSA-N	568.715	3.995	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225443871	JCFWLMCKRWLTPM-XMMPIXPASA-N	505.656	3.748	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)NCc2ccc(-n3ccnc3)cc2)s1)c1ccc(Cl)cc1Cl	225542109	AHEQIGJVZKWEPY-UHFFFAOYSA-N	509.400	3.761	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC)s2)c2cc(C)cc(C)c2)cc1OC	225695737	RLOVTQXVVAQFCS-UHFFFAOYSA-N	508.647	3.728	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	260880229	BYUFPSGVCPKUBL-MBSDFSHPSA-N	524.083	3.691	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260887727	KFSQUYSWPRJSDU-LJQANCHMSA-N	524.083	3.613	0	40	KHAB	
Cc1cc(C)cc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260902483	VMUZCCMUPHHNHD-OAQYLSRUSA-N	505.656	3.931	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	261023053	INKSGXWAXXEESG-ROUUACIJSA-N	584.533	3.564	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)c(Br)cc1OCc1ccccc1F	408549447	SZDDIIMJNRPDKA-CAOOACKPSA-N	507.312	3.632	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(OCc2ccccc2)cc1	408623529	RQRYRUMJJHJEHC-MDWZMJQESA-N	519.667	3.889	0	40	KHAB	
CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(OC)ccc3OC)CC2=O)cc1	408665341	DSTNVFLUBINYJJ-IBGZPJMESA-N	512.559	3.586	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1	408688088	WDVDCRAYONVGTA-LDTXMFMOSA-N	518.566	3.830	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC)c(I)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408828863	MKRYQSHWEBIRHW-QTQKINJDSA-N	676.529	3.742	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408829759	NGHDKUXNKRPLPS-AQIZGWBQSA-N	522.623	3.603	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C)cc3C)S(C)(=O)=O)cc2)cc1	408920179	AHVXYHJCTOZFFD-UHFFFAOYSA-N	517.629	3.518	0	40	KHAB	
CCOC(=O)Oc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCCOC)=C(C)N=3)cc1OC	409011158	DYPRKLKBPDYCSF-CSJROMOCSA-N	610.685	3.756	0	40	KHAB	
O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409025357	PSBPQUDFDITURX-UHFFFAOYSA-N	528.030	3.608	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Sc4ncccn4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409096673	KGSOYVPIJCEQRD-ZNQKWNQWSA-N	627.498	3.824	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)sc2c1CCCC2	409133928	RBNWUIKWQBPBFE-QHCPKHFHSA-N	617.771	3.506	0	40	KHAB	
COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409161947	XLKBSCGAUZWQFU-SVXDAGRPSA-N	659.164	3.774	0	40	KHAB	
CCc1nccn1CCCOc1cc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)ccc1OC	585273788	UPFIQDJNPVRYEI-MUUNZHRXSA-N	513.610	3.705	0	40	KHAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CCC(=O)N[C@@H](c2ccccc2)C(=O)N1	643571759	IBRCTZPEDNYMGY-NGCAANIMSA-N	658.771	3.960	0	40	KHAB	
COc1cc([C@H](CC(=O)NCCS(N)(=O)=O)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC	1547138862	VLPLBFQKXONDGR-CVDCTZTESA-N	662.758	3.532	0	40	KHAB	biogenic
CC(C)Cc1cc(C(=O)N2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)on1	2037885035	RUSMPPBLIJKWMV-FXVJXKIMSA-N	562.711	3.694	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)ccc(C)c2[nH]c1=O	1375616	VIAMXCREPUDSFD-JOCHJYFZSA-N	532.601	3.577	0	40	KHAB	
COc1ccccc1NC(=O)c1nnn(Cc2ccccc2)c1NC(=O)CSc1nnnn1-c1ccc(Cl)cc1	3619141	UDZHDCOTDYGVIG-UHFFFAOYSA-N	576.042	3.947	0	40	KHAB	
CCCCOC(=O)[C@H]1CC=CC[C@H]1C(=O)OCCOCCOC(=O)[C@H]1CC=CC[C@H]1C(=O)OCCCC	4722276	WKTFOLJCBVMBJC-NVPYSNMXSA-N	522.635	3.941	0	40	KHAB	
COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	6238800	DTQWGRNODOGQPY-UHFFFAOYSA-N	526.592	3.539	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCN(c3ccccc3F)CC2)cc1	6281931	QQOLCVOXSCIGEA-MUUNZHRXSA-N	539.615	3.931	0	40	KHAB	
CC(C)C[C@H](NC(=O)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(C)C)C(=O)O	8790981	UYKSEYIDBQCQEI-FCHUYYIVSA-N	517.667	3.712	0	40	KHAB	biogenic
O=C(Nc1ccc(I)cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O	9425840	GDVPJAMJKAFXSN-HZDRLRHHSA-N	514.363	3.872	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)c1ccc(Br)cc1	9591194	OWWSDCMQMMBOLX-GFCCVEGCSA-N	514.159	3.675	0	40	KHAB	
Cc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)nc12	9603932	PJSJQOVKUANPEK-OALUTQOASA-N	516.689	3.611	0	40	KHAB	
CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1	12523101	LLRCNBDANCFVOR-UHFFFAOYSA-N	526.581	3.657	0	40	KHAB	
Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@@H]2[C@@H]2CCCN21	16000568	URJKLHVZISVBLJ-DDOIHHOZSA-N	500.780	3.842	0	40	KHAB	
COC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1	20006376	PZZADDMFJWTKRD-NRFANRHFSA-N	502.976	3.664	0	40	KHAB	
COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1Br	32126420	YRWOCXQEWDEUGE-UHFFFAOYSA-N	519.465	3.889	0	40	KHAB	
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C(=O)O)CC[C@@]2(C(=O)O)CC[C@H]1C	49899430	AXNXSFBKZQIMPF-ZZZTYRQWSA-N	648.834	3.978	0	40	KHAB	biogenic,in-vitro
CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	59928918	MEPBTGQPURAPGQ-UHFFFAOYSA-N	572.083	3.758	0	40	KHAB	
O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1	97984629	ZRBYAXVZYSWKIG-UHFFFAOYSA-N	560.057	3.849	0	40	KHAB	
COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100922204	GEHJVOMEKRTKNA-ARRNJUNOSA-N	528.652	3.563	0	40	KHAB	
C[C@H]1CN(Cn2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n([C@H](C)c3ccccc3)c2=S)C[C@H](C)O1	108927557	YTVMVAKZOSDDHM-FDFHNCONSA-N	557.742	3.778	0	40	KHAB	
NC(=O)c1c(NC(=S)NC(=O)c2cc(I)ccc2I)sc2c1CCC2	109573304	LOZRNHXTZHQSIQ-UHFFFAOYSA-N	597.241	3.672	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	222804463	IIGHFIUUSQGATQ-CYBMUJFWSA-N	536.865	3.585	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223241570	ZRUNNBTVRYNNRO-HHHXNRCGSA-N	551.709	3.936	0	40	KHAB	
O=C(NCc1ccco1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223439413	QVQIGQVWSDVCNC-HKBQPEDESA-N	621.687	3.905	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223600895	QKQRVJFVEMNUEY-QFIPXVFZSA-N	568.534	3.946	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223603613	MWBSIZRLVVZYCI-QHCPKHFHSA-N	517.692	3.800	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223680680	SELQZXDASONLJO-NBGIEHNGSA-N	551.640	3.525	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223797134	FTEZEVXQCKBIJG-MRXNPFEDSA-N	544.899	3.812	0	40	KHAB	
COc1cccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1	224234523	AGBZJQREEYVOBO-HSZRJFAPSA-N	502.976	3.500	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224694074	QYQAPYXAUFTGGH-QHCPKHFHSA-N	508.084	3.849	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224900241	RLNITUMONRSMPC-RUZDIDTESA-N	546.734	3.504	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225122634	IIVUXMDPIPPQPF-NDEPHWFRSA-N	597.734	3.643	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	225419174	HWHPWETZRCDRBV-HXUWFJFHSA-N	527.618	3.501	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225622959	JSBILWWYDMWAPA-HNNXBMFYSA-N	518.438	3.840	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	225688500	LJMXMZGGUPRSRU-QGZVFWFLSA-N	514.475	3.744	0	40	KHAB	
CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(Cl)cc3)c3sc(=O)[nH]c3S[C@H]12	248214674	FTAZALCRYXXPFA-UISAILPVSA-N	519.044	3.672	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260918099	SKGJQUIIXMCEMD-LJQANCHMSA-N	538.508	3.713	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1	408559609	MVTSYXLJMORECU-UHFFFAOYSA-N	514.522	3.687	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1ccc(Oc2ccccc2)cc1	408652641	GIROJZNUMBNPEO-GOSISDBHSA-N	507.930	3.808	0	40	KHAB	
O=C(C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)N1CCN(C/C=C/c2ccccc2)CC1	408680585	NWDBHTUNOZPZQG-WEVVVXLNSA-N	502.080	3.739	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1	408993480	DHPHWKUKMXVUJC-FQWZWQHVSA-N	584.650	3.878	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)OC)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034508	HIMCRWMZGBNAMY-TWBUYNNTSA-N	693.558	3.607	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1ccc(Cl)cc1	409107044	OLAQGEKVOCALLA-NLZIUFDSSA-N	524.042	3.528	0	40	KHAB	
O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cccnc1)c1ccccc1Cl	409381464	MLABIDWVMLJTMP-RTBURBONSA-N	503.294	3.863	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2cccc(Br)c2)ccc1OC(C)=O	409383332	WERDIXYUVIQLQE-FTJBHMTQSA-N	688.436	3.791	0	40	KHAB	
CN(CCC(=O)N1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CCCCC2)C1)c1ccc(F)cc1	585283939	FZTZPIJOZMKOHI-MUUNZHRXSA-N	515.601	3.870	0	40	KHAB	
CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C(=O)Cc1ccccc1)CC2=O	958317851	SVPYRFVMFGPHOQ-DQEYMECFSA-N	503.643	3.586	0	40	KHAB	
COC(=O)[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C	1857522574	OZYYERIRINHSJR-OMBBDDRHSA-N	524.632	3.688	0	40	KHAB	
Cc1ccc(NC(=O)CN2CC[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)c(C)c1	2037879222	GLPBXGOLUMJOGU-GNSPLJBXSA-N	572.750	3.923	0	40	KHAB	
COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@@H]1c1cccc(Cl)c1	2252878	QGEJPTXXFKOFQK-QFIPXVFZSA-N	510.974	3.938	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1	2668577	OBVWUNQLPNNLBL-JUTHHCEFSA-N	544.988	3.525	0	40	KHAB	
CN(COC(=O)c1ccccc1)c1nc(N(C)COC(=O)c2ccccc2)nc(N(C)COC(=O)c2ccccc2)n1	5813493	WEBQKVQHTMTCHV-UHFFFAOYSA-N	570.606	3.624	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1	6074940	RAYWTXRYBMKUMD-SFHVURJKSA-N	503.987	3.920	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(I)c3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	8407897	PXTZYKZMYDVBHH-DMGNWNAPSA-N	669.291	3.600	0	40	KHAB	
CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@]5(C)C[C@H]4CC(C)(C)C5)cc3)c2C(N)=O)C1	8766600	WZLLPMSEDTXDFD-WGDIFIGCSA-N	530.716	3.677	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2Cc2cccnc2)cc1	9763443	KKOQSCHSUDLGAE-HSZRJFAPSA-N	518.595	3.798	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccccc3)n2-c2ccccc2)cc1	11852283	KAVNOVDHIOQQKJ-UHFFFAOYSA-N	545.621	3.870	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c1	59887584	YLZCZHSHRUAIKL-UHFFFAOYSA-N	547.655	3.526	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(C)c3C)S(C)(=O)=O)cc2)c1	59887811	HKLWWUPPFIBZFH-UHFFFAOYSA-N	547.655	3.526	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4cc5c(cc4s3)OCCO5)cc2)CC1	60209475	JXVMOEAOJFRKIX-UHFFFAOYSA-N	544.699	3.697	0	40	KHAB	
C[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3[C@H](O)[C@@]21C	70680590	CWWJSEGCCZBEOE-KPGFNNKTSA-N	516.682	3.783	0	40	KHAB	
Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](C(=O)O)[C@@H](C)O)C(=O)N32)cc1	70706649	XRYREAYTBCMORS-CFWFACLCSA-N	552.587	3.523	0	40	KHAB	biogenic
COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)cc1	100276128	MMOMVINCHWKEEC-MUUNZHRXSA-N	590.681	3.995	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1cccc(OC)c1OC	100337067	PQBYYYOAOIICSS-ZTOMLWHTSA-N	573.650	3.522	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	105498920	YKDATDQZZGWBKX-IGSWSUAKSA-N	615.502	3.893	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1Br	165222729	RNWGGVQMRBHFBC-UHFFFAOYSA-N	508.438	3.916	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222477198	NNHNBLUGUABSOU-JOCHJYFZSA-N	524.083	3.755	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1Br)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C	222689504	CAVHIPQYKGWHNS-SFHVURJKSA-N	538.508	3.856	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	222906368	GBOCVVJFUQQNSB-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223038459	WFPJGNCCMOBNMF-RUZDIDTESA-N	571.671	3.900	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223124175	QYINIDIIYJNKEX-MHZLTWQESA-N	521.683	3.864	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223241878	AWNRZHYSBMKEBT-RTBURBONSA-N	538.508	3.710	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	223428140	RCUKYUOFPMEDCN-AREMUKBSSA-N	583.707	3.770	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223747334	BZFRTYJSRMIAIF-HHHXNRCGSA-N	567.708	3.636	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	223976257	DUXDMLATRUIPSE-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCO2	224040045	WAHNPPIUYDCVBI-KRWDZBQOSA-N	538.066	3.557	0	40	KHAB	
Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl	224090136	VWKWDHQGPULGPF-FQEVSTJZSA-N	520.095	3.933	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	224388908	ZBLZWXYCSMTJFV-FQEVSTJZSA-N	618.605	3.905	0	40	KHAB	
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(CCCN3CCOCC3)c2C)cc1NS(C)(=O)=O	225477408	QSTPPCMRPWTPOV-VSGBNLITSA-N	598.795	3.779	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225545270	HCXXSWZJDWGGIM-MHZLTWQESA-N	579.719	3.699	0	40	KHAB	
COc1ccc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1S(=O)(=O)N1CCOCC1	225621346	FLIVSJGHRWTWIJ-UHFFFAOYSA-N	587.720	3.551	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225634457	XDBTWWDUSIGYIW-PGRDOPGGSA-N	541.089	3.814	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)cc1	226044371	VOHGJPYLFMBIED-UHFFFAOYSA-N	523.611	3.556	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(N4CCOCC4)cc3)Oc3cc(C)ccc32)cc1	260903945	YKKXGSYWVVUUIT-AREMUKBSSA-N	507.612	3.735	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	261034513	XUPLTJYWWGVUFY-SFTDATJTSA-N	517.692	3.917	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(I)cc2)cc1Cl	408587306	BKMYMSLGSBYBQS-LLVKDONJSA-N	508.765	3.649	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c2ccc(C)cc2)cc1	408616624	HHVITULUUCCBFE-HSZRJFAPSA-N	537.638	3.746	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)cc2)c1	408681270	RGALEQFJMIZSMV-GOSISDBHSA-N	519.670	3.897	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1OCC	408738993	QYQCKPJWFYDGSC-QKSFETHESA-N	506.624	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408768360	IESQJIBLABNCPD-YOURIZNBSA-N	603.491	3.595	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1ccccc1OC	408831603	UPKXXOHBCOEVFX-RSCAPRFBSA-N	577.442	3.577	0	40	KHAB	
O=C(CN1C(=O)N/C(=C\c2cc(Br)c(I)o2)C1=O)Nc1ccc(Br)cc1	408951180	HZTJMDOONYPSPG-SDQBBNPISA-N	594.985	3.941	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408989233	SRTZTIHDYICKOC-QCHPHUCNSA-N	604.466	3.810	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OCC(=O)OC)cc3Br)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409031467	ATUKOIGVDSIBCE-KZHNULSXSA-N	689.581	3.917	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4ncccn4)o3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	409088409	LNNUUYLQKZHYAN-QUYTYNJFSA-N	569.064	3.995	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC	409097691	NVJHXXRZNQUNEH-NLZIUFDSSA-N	556.084	3.783	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	409097913	OHZPFYIPLMIMKH-INJUALFYSA-N	578.672	3.740	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1ccccc1	409121394	WRCZQWKXAQFYQG-OQICMLARSA-N	542.016	3.911	0	40	KHAB	
CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	409179317	RDVFIIVBXORDMX-SFHVURJKSA-N	541.601	3.959	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Br)c1O[C@H](C)C(=O)O	409398315	CTIBFPPHMLQKCU-QVASGMJFSA-N	616.215	3.935	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCCc3nnc4ccccn34)c(=O)cc1[C@@H](NC(C)=O)CC2	524732202	IAGKRSZCTOROMI-AHWVRZQESA-N	660.797	3.798	0	40	KHAB	biogenic
CCc1nccn1CCCOc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(F)cc3)C2)ccc1OC	585271814	KATFDBOQIYHXKT-SSEXGKCCSA-N	554.663	3.537	0	40	KHAB	
CC(C)N1CCC(C(=O)N(C)CCCC[C@H]2C(=O)N(C)CCCCCOc3ccccc3C(=O)N2C)CC1	643559289	BWPCLLHBSYRRBY-SANMLTNESA-N	528.738	3.897	0	40	KHAB	
CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCc3cnn(C)c3)Cc3ccccc31)N2Cc1ccccn1	643578133	NEINBDFQNMSVKG-IZLXSDGUSA-N	514.674	3.956	0	40	KHAB	
CC(C)(C)CCN1CCC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1	1548888778	AATFIHUBAGRPGM-RDGATRHJSA-N	591.721	3.925	0	40	KHAB	
CCCSc1nc(NC2=C(c3ccc(F)c(F)c3)C2)c2c(n1)[N+](=C1C[C@H](OCCO)[C-](O)[C@H]1O)N=N2	1560411640	ZCBAKRMSTCYKOV-HKUYNNGSSA-N	518.546	3.628	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)Cc1nnnn1Cc1ccc(F)cc1)OCCO3	1373948	XVWHZQLZTLHIRG-UHFFFAOYSA-N	526.572	3.718	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1	6281220	DIBVFKHIVREZKY-HSZRJFAPSA-N	505.604	3.527	0	40	KHAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1	6973547	JSQLUNNOGVIEHM-HSZRJFAPSA-N	539.633	3.805	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)c1	9194937	LGDCILZHNCQDPJ-UHFFFAOYSA-N	507.612	3.610	0	40	KHAB	
COc1ccc([C@H]2[C@H](C(C)=O)N3N=Cc4ccccc4[C@H]3C23C(=O)OC2(CCCCC2)OC3=O)cc1OC	9424854	AKNQNULILKVIEY-SDHOMARFSA-N	518.566	3.896	0	40	KHAB	
CCOc1ccc2nc(S[C@H](C)C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)sc2c1	12312161	MHHUWMLNRCRQSF-OAHLLOKOSA-N	507.659	3.835	0	40	KHAB	
CCn1c(CSc2nnc(-c3cccc(C)c3)n2CCOC)nc2cc(S(=O)(=O)N(C)C)ccc21	12567219	BYBJZOSHTRSLAD-UHFFFAOYSA-N	514.677	3.812	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CCCCC2)c2cccs2)c1N	12705616	WWEPWBVJPVLITQ-IBGZPJMESA-N	501.609	3.862	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1	12711143	LTSWEJIJXFCNJE-QHCPKHFHSA-N	521.643	3.897	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2cccnc2)cc1OC	13030889	UHKMAHZMTUCZTC-MHZLTWQESA-N	516.602	3.780	0	40	KHAB	
COc1cc(OC)cc([C@H](NC(=O)[C@H](c2ccccc2)n2nnc3ccccc32)C(=O)NC2CCCC2)c1	13561461	RGMCGNLUIKZJHM-SVBPBHIXSA-N	513.598	3.954	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1	14412165	YNPIHBBWSGKWLD-UHFFFAOYSA-N	510.568	3.711	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)cc1C	16312033	QDLYOGNVFHJUMY-UHFFFAOYSA-N	507.612	3.610	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)cc1	22233703	SFFNQYZZJXJIOO-UHFFFAOYSA-N	515.582	3.659	0	40	KHAB	
O=C([C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)N1CCN(Cc2ccccc2)CC1	26109585	KOPZCTOVHQIEDO-FQEVSTJZSA-N	510.487	3.880	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC)c(OC)c4)c(=O)n32)cc1	35263966	UETMETCTBAWYCY-XXMKCSCWSA-N	522.623	3.603	0	40	KHAB	
CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	59671360	QWINSKADRIZEJC-PKOBYXMFSA-N	526.453	3.864	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	70705550	MMNUQQYQOPVVFV-MOLUGRFGSA-N	554.990	3.776	0	40	KHAB	biogenic
CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCCc1ccc(OC)c(OC)c1	70706930	AROXQSYUOSPXAV-YAWXVXOFSA-N	539.698	3.942	0	40	KHAB	biogenic
Cn1nccc1-c1cc(-c2ccnn2C)n2nc(C(=O)Nc3ccn(Cc4c(F)cccc4Cl)n3)cc2n1	97945542	YRYMQVBKGPHYDV-UHFFFAOYSA-N	530.955	3.820	0	40	KHAB	
C[C@H]1CCCN(CN2C(=O)C3(OCC4(CO3)COC3(OC4)C(=O)N(CN4CCC[C@@H](C)C4)c4ccccc43)c3ccccc32)C1	98045131	ARTZRUDETGRHGI-JINUMOFOSA-N	616.759	3.844	0	40	KHAB	
C=CC(=O)N1c2ccc(OC)cc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C	98048825	JPCNSPXHXNXOHN-UHFFFAOYSA-N	633.722	3.798	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1F	100337648	PCOLMVXPFGWUEA-RBTNQOKQSA-N	531.588	3.644	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)sc(C)c1C	103114559	HCTFCWATWCBACN-UHFFFAOYSA-N	530.624	3.816	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1	103405077	YTEFVMABQAYYNX-MSPCSAMASA-N	562.095	3.748	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	105498808	UWOSNJLZGAJXQA-VLOXRPPESA-N	527.440	3.878	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1	222420546	AGAPIWMEFGPCLB-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222471790	MGIOMTKGYCRYKS-SANMLTNESA-N	556.084	3.695	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222582363	YELFFCQCNWSEDB-WMZHIEFXSA-N	552.535	3.980	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	222835063	RFWLISJANGAFAW-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222991654	RNQKBYQCMPBYPJ-VWLOTQADSA-N	553.681	3.761	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223390532	VZRQCRCYDLPSKW-JOCHJYFZSA-N	566.120	3.989	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223680617	SELQZXDASONLJO-CJFMBICVSA-N	551.640	3.525	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224003756	BESCIMQONLQJPT-JOCHJYFZSA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	224025789	XQOCBRMFPXXUCO-OAHLLOKOSA-N	549.999	3.687	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C	224121992	XNQCCSOETKRULT-IBGZPJMESA-N	538.508	3.713	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224142913	KHIFIQHINSFNTG-OAHLLOKOSA-N	560.461	3.825	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224312185	JGQZDKQKMWQWDI-DEOSSOPVSA-N	553.100	3.958	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224328192	GEDVJRWSMYHMRP-LJQANCHMSA-N	544.899	3.812	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224540061	OFQKCELUZVDRAS-AREMUKBSSA-N	581.691	3.605	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224569522	DEBYNHZPTLIXBD-OAQYLSRUSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224589246	WAIURERUODYARF-MHZLTWQESA-N	555.672	3.767	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224597756	XWWKBELTAZTFIW-XMMPIXPASA-N	536.094	3.835	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224652779	DMHJGIJRUGKZKT-QGZVFWFLSA-N	510.031	3.721	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224797007	IHKRYJPGGVBRGT-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224920358	PWPASCKHIDHEGN-VWLOTQADSA-N	517.692	3.658	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225115093	GGOAVTKLLZQUII-JOCHJYFZSA-N	524.083	3.757	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225452324	NZFSOIZAMVZLPE-FCHUYYIVSA-N	517.692	3.616	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225514133	PMQYBXZCTZUKOC-AREMUKBSSA-N	525.646	3.758	0	40	KHAB	
CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(OC)cc4OC)N[C@@](C(=O)OC)(c4ccccc4)[C@@H]3C2=O)cc1	229941832	IWHMRSBUTHUYLK-OKUYAMHMSA-N	530.577	3.621	0	40	KHAB	
O=C(COc1ccccc1/C=c1\sc2nc(-c3ccncc3)nn2c1=O)Nc1cccc(C(F)(F)F)c1	256055648	OMXOOYTUWUKNRT-NDENLUEZSA-N	523.496	3.797	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260875513	GJZYCMUDKVSCKH-HSZRJFAPSA-N	531.719	3.864	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	260956850	KOEYYHCBDAZHLM-JPYJTQIMSA-N	524.083	3.837	0	40	KHAB	
COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Br)ccc21	408573447	BKGCVDMVLKBCRS-UHFFFAOYSA-N	507.772	3.532	0	40	KHAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3C)c2)cc(C(=O)OC)c1	408586340	NOIDKBLKYQAUKJ-UHFFFAOYSA-N	512.540	3.630	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(I)c1OCc1ccc(I)cc1	408593450	PPLGBTSMDVEMOL-LZYBPNLTSA-N	648.191	3.851	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(C)cc4)CC3)cc2)c1	408695163	LPVZWYHAFSRSKJ-UHFFFAOYSA-N	587.720	3.994	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3OC)cc2)cc1	408700600	INBFMDYRDOGGIP-UHFFFAOYSA-N	559.666	3.932	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC(C)C)c(OC)c3)c2=O)=N1	409044094	GREZOLYDCDTRRM-LWUPDDLQSA-N	506.624	3.842	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OCC	409220567	BOOJFVIYFDTIDA-RGVLZGJSSA-N	502.520	3.841	0	40	KHAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)N(c1ccccc1)S(C)(=O)=O	409409924	KAVCOIBQGGQWPS-MRXNPFEDSA-N	508.021	3.934	0	40	KHAB	
Cc1ccc(=O)n(CCCOc2ccc(CN3CCOC[C@@](O)(COc4ccc(Cl)cc4)C3)cc2)c1	585278916	AXGKIHSCWIPQAW-MUUNZHRXSA-N	513.034	3.922	0	40	KHAB	
Cc1ccccc1OCCN(C)C(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)COc2ccccc2C(=O)N1	643578369	AQDAFSIRIBLONL-MYKRZTLLSA-N	608.780	3.817	0	40	KHAB	
Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1	3343981	MVPSPGNAVUSUMT-JCMHNJIXSA-N	558.616	3.778	0	40	KHAB	
COC(=O)[C@@H](CSCc1ccccc1)NC(=O)[C@H](CSCc1ccccc1)NC(=O)CCNC(=O)c1ccccc1	5432640	NXNXJILMSYKCDQ-RRPNLBNLSA-N	593.771	3.816	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)cc(C)c1	6462046	GLTUHDBLTDTDAC-OAQYLSRUSA-N	509.632	3.840	0	40	KHAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(OC)cc2)cc1	6822038	TWDIPJLEKHMXKQ-QHCPKHFHSA-N	523.659	3.946	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(=O)(=O)N(C)C)cc2)cc1O	6878696	VFTOIWPWWVUPMJ-PMERELPUSA-N	620.732	3.619	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)cc1	7060930	PMFUWDYJNBWKHG-RDPSFJRHSA-N	552.682	3.537	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	8425893	BPBNDMSJTAUIAH-MKWGYRPRSA-N	512.587	3.877	0	40	KHAB	
CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)OCCO2	9510605	CBOWGPVBAJLXBS-URXFXBBRSA-N	509.603	3.899	0	40	KHAB	
COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)ccc1OCCC(C)C	12062810	AQHPAHVQQPAUIK-KOSHJBKYSA-N	511.596	3.959	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2sccc2C)cc1	12480517	BLZLBRSBLSDEEK-BWKNWUBXSA-N	519.627	3.880	0	40	KHAB	
CC[C@H](Oc1ccccc1F)C(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CC[C@H](C)C2	16806193	LSKOVUQFPQZCOW-DAYGRLMNSA-N	508.637	3.725	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1	30754651	DSVBHPUJUUXJMP-UHFFFAOYSA-N	514.610	3.997	0	40	KHAB	
COc1ccc(C(=O)N(C(=O)c2ccc(OC)cc2)N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)C3(C)C)C2=O)cc1	70672496	VFAMXXXCIPXUHZ-SANMLTNESA-N	566.614	3.914	0	40	KHAB	biogenic
COc1ccc([C@@]23C=C4[C@@H]5C[C@]6(O)C[C@H]7N(CC[C@]57c5ccc(OC)c(OC)c5)[C@@]4(C[C@@H]2NCC3)O6)cc1OC	100069318	FOAPBJMMOXYHAN-DQCZJBIZSA-N	546.664	3.502	0	40	KHAB	biogenic,in-vitro
COc1cc(OC)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)o2)c1	100274881	POZFFFFTNAQLHE-JOCHJYFZSA-N	541.630	3.580	0	40	KHAB	
Cc1ccccc1[C@@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	100337945	SQXQDZVINGCXRV-ZTOMLWHTSA-N	541.608	3.581	0	40	KHAB	
O=C(Cc1ccc(Cl)c(Cl)c1)OCC(=O)N1CCN(C(=O)COC(=O)Cc2ccc(Cl)c(Cl)c2)CC1	103006580	BKBHJYYYARFGHI-UHFFFAOYSA-N	576.260	3.843	0	40	KHAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)CSc1ncnc2sccc12	103119892	KAOCXOQRZYYXMY-UHFFFAOYSA-N	532.644	3.599	0	40	KHAB	
COc1cccc(CCNC(=O)N2CCC(Nc3ccc(CCNC[C@H](O)COc4ccc(O)cc4)cc3)CC2)c1	136308493	XVNRINWTUBGAQQ-LJAQVGFWSA-N	562.711	3.801	0	40	KHAB	
COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)c1	138804809	XYMPGDXNCNDAJA-OAHLLOKOSA-N	505.365	3.618	0	40	KHAB	
COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1OC	217490709	QOKUORQCFBXLPM-UHFFFAOYSA-N	544.626	3.595	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222464506	LOWIEIDEIRNVMT-FDDCHVKYSA-N	615.534	3.788	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	222563284	KNZRVOACVQOWIV-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222565962	PVSDWVJJOUNRGP-DEOSSOPVSA-N	623.488	3.582	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222614373	GXVJWUHOWPDLEE-WIOPSUGQSA-N	501.693	3.852	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222650168	DWLCNDHAPLWSNL-MRXNPFEDSA-N	500.448	3.540	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc3C)cc2)CC1	222784008	GXDMEJYUYCYZLY-UHFFFAOYSA-N	500.617	3.782	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	223308740	WWJMNWCBPGXXGP-BHBYDHKZSA-N	563.720	3.983	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	223644354	SWSHEVHRHHHYAQ-QHCPKHFHSA-N	517.692	3.746	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223890939	KSEKMJAXKQGLAV-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224059791	TXINKKYYOHPONN-SANMLTNESA-N	547.677	3.696	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224623887	YADDHDKAMATBRV-MRXNPFEDSA-N	544.899	3.810	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224642828	CPHYSSHNTWXXQF-QHCPKHFHSA-N	508.084	3.994	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224959090	MOHQOYBYBXBJPW-QHCPKHFHSA-N	526.074	3.867	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225190233	SAHOTBHKAUNZPQ-RUZDIDTESA-N	517.692	3.883	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225558423	LYWMHIZTWFYOGG-RUZDIDTESA-N	558.100	3.809	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	225584602	IIJIEBPPEOVVIV-HNNXBMFYSA-N	518.438	3.840	0	40	KHAB	
CC1(C)CC2(CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2)CN1S(=O)(=O)Cc1ccccc1	257291204	QGCGOIYEMWUWDJ-UHFFFAOYSA-N	602.823	3.896	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)c1	260822848	BAPQLGQLFIEHJZ-SHQCIBLASA-N	547.677	3.815	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	260971108	MNNZCMPCHGIEJR-VGSWGCGISA-N	512.047	3.967	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1	261059223	NMBWPIFFUSNIJM-MUUNZHRXSA-N	611.761	3.891	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC(C)C)c(=O)n2[C@@H]1c1ccc(F)cc1	408808074	DSGLNEWXDQUFNV-LJJBLSSYSA-N	510.587	3.733	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408862310	FDFDHZSYYVABBH-GKKFRVOYSA-N	557.672	3.908	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	409046944	LNYUERHYCKETAC-STEKTNRRSA-N	594.686	3.536	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@@H]1c1ccccc1OC	409271066	IQTRNLDKPCLSLL-UXAZKMGBSA-N	548.709	3.942	0	40	KHAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)COc3ccccc3C(=O)N2)cc1OC	643566027	UJIAHRUDYZCOHH-CSVRRVKQSA-N	638.806	3.786	0	40	KHAB	
C1C[C@H]2OC[C@H]1O[C@H]1CC[C@@H](CO1)O[C@H]1CC[C@@H](CO1)O[C@H]1CC[C@@H](CO1)O[C@H]1CC[C@@H](CO1)O[C@H]1CC[C@@H](CO1)O[C@H]1CC[C@@H](CO1)O2	1569999081	XUZHVRBFRYBGSF-JTXRORIESA-N	700.819	3.652	0	40	KHAB	
CC(C)S(=O)(=O)c1ccccc1N=c1[nH]c(N[C@@H]2CCCN(CCCCCCCNC(=O)COc3cccc4c3C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)C2)ncc1Cl	1911918481	YJOJMGTVKMABKQ-PDDLMNHVSA-N	837.400	3.901	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)o1	888614	FEJGPPPHWYSITO-YKSBVNFPSA-N	538.605	3.507	0	40	KHAB	
COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1	918829	FAIGNMRZEGDYJO-UHFFFAOYSA-N	540.569	3.862	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2Cl)C(=O)c2snc(C(N)=O)c2N)o1	12703844	VYEKRIRIFFJDLW-FQEVSTJZSA-N	516.023	3.822	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	19856278	RIHQNINMLFKVLO-UHFFFAOYSA-N	527.668	3.922	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4cccc(OC)c4)CC3)cc2c1	22866278	PUWPUMHRZJIPKW-NDEPHWFRSA-N	543.672	3.944	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)c1	59651374	GUADAYZHKIZTBX-UHFFFAOYSA-N	573.693	3.712	0	40	KHAB	
COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@H](C)C(=O)O)C(=O)N32)c1	70701019	PVTIRADOJZIYSP-PNISEAIOSA-N	538.560	3.862	0	40	KHAB	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCc3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2	96221565	RRXRDBHXULUEJE-QHCPKHFHSA-N	531.609	3.591	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	100069242	VOUUHYBWLHGXFZ-XXMKCSCWSA-N	544.585	3.765	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC(C)(C)C)c3cccs3)n2)o1	100276290	BWWAAAJMHISQDZ-QHCPKHFHSA-N	536.614	3.763	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)cc2)cc1	100335423	AJSVJRGISSYLIU-SVEHJYQDSA-N	543.624	3.908	0	40	KHAB	
CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O	100369804	AXVGOLATPWLUBN-ISKFKSNPSA-N	532.601	3.584	0	40	KHAB	
COc1cc([C@@H](O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)ccc1OCc1ccccc1	102938544	CYCJGXMOBYDTNF-GDLZYMKVSA-N	553.681	3.998	0	40	KHAB	
COCCN(C(=O)CSc1ncnc2scc(-c3ccccc3)c12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	102987744	GQXHQBUUXFTSDT-UHFFFAOYSA-N	574.688	3.611	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1NC(=O)[C@@H](C)NC(=O)c1ccco1	102994396	LJUZYOFLEKRCQK-CYBMUJFWSA-N	522.377	3.609	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	103000488	XOLXXZWAOXYZKM-UHFFFAOYSA-N	529.571	3.950	0	40	KHAB	
COC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc(C(=O)OC)c1	216488940	CKBSQAJBDNJEEB-UHFFFAOYSA-N	502.932	3.966	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)CC2)cc1	222576345	FPZUMXSWTNXFIR-MUUNZHRXSA-N	563.676	3.597	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)cc2)c1	222691848	ZHQBXNSKHIQXKV-UHFFFAOYSA-N	507.612	3.978	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	222878107	LFPGUXPUMFWRSE-MUUNZHRXSA-N	551.709	3.936	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCOc2cccc(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223778079	NEDXWAUVWPYCMA-UHFFFAOYSA-N	544.626	3.502	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223817272	JKTQKBWWGUYQBB-KRWDZBQOSA-N	510.031	3.721	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	223889306	MBIUQDZSKTUHMA-IBGZPJMESA-N	521.630	3.987	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224316668	BAHJPXUKWCPAFC-HSZRJFAPSA-N	553.100	3.958	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224466202	QITZMVQMWZUPOB-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(C)(=O)=O	225246126	UWXXSAYLKKLWQJ-SFHVURJKSA-N	508.040	3.742	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	225650126	ASQAGFJIKMAFED-CVDCTZTESA-N	505.656	3.876	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1	225669002	MRFRVHVKTVJZEK-QFIPXVFZSA-N	583.707	3.850	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	225683458	UPTACYGHZFOMEG-QHCPKHFHSA-N	507.656	3.866	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1	226007323	YBKSGEZKENKOFI-UHFFFAOYSA-N	572.547	3.970	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1C	226052919	LGBPSCMLLXPWFQ-UHFFFAOYSA-N	556.681	3.921	0	40	KHAB	
C[C@H]1CCCCN1C[C@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@@H](O)CN3CCCC[C@H]3C)cc2)cc1	245229395	WQQVWGCGYSSNDT-QYOOZWMWSA-N	560.757	3.748	0	40	KHAB	
COc1cc2cc([C@H](c3nnnn3C(C)(C)C)N(Cc3cccnc3)C[C@H]3CCCO3)c(O)nc2cc1OC	253499326	YZNTYZDZMUOORT-CJFMBICVSA-N	533.633	3.865	0	40	KHAB	
C[C@H]1C[C@@H](C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC[C@H]3CCCO3)n2)C1	260707785	BYVSKTZXAPXUOR-FUPPJEDESA-N	509.724	3.751	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260757653	ROJGYNKMGOPGER-JOCHJYFZSA-N	517.692	3.800	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1	260778282	IDNKBKLHHXJUEP-HXUWFJFHSA-N	503.640	3.621	0	40	KHAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)c(Cl)c1	408635763	IQDCIIPWZFALNW-UHFFFAOYSA-N	503.020	3.873	0	40	KHAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Br)c2)C1=O	409234582	NYJNLSIUURSBEK-VCHYOVAHSA-N	550.793	3.748	0	40	KHAB	
COc1ccc(Br)cc1N1C(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1=O	409292113	ZQOQZLQVMSTLRT-SFTDATJTSA-N	524.323	3.782	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C3/C(=O)N(CC(=O)OCC)c4ccccc43)c2=O)=N1	409390184	SYBGQXYKSRDZBW-GAPOMRBKSA-N	668.566	3.630	0	40	KHAB	
Cc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccco3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1	1382613	AXLCJQNBMZFCQA-MHZLTWQESA-N	509.614	3.680	0	40	KHAB	
COC(=O)[C@H](C)Sc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4	1812475	AZIFRKXHAIJRRW-SUMWQHHRSA-N	514.629	3.854	0	40	KHAB	
Cc1ccc(C)c(Cn2nnc3c(=O)nc(C4CCN(S(=O)(=O)c5ccccc5C(F)(F)F)CC4)[nH]c32)c1	6161758	NFGPQDXSWIYHRY-UHFFFAOYSA-N	546.575	3.767	0	40	KHAB	
Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccc(Cl)cc3)c2cc(=O)n1N1CCOCC1	9482861	AIIMHHPWHXMQGU-UHFFFAOYSA-N	508.003	3.542	0	40	KHAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(C)c1C	10041501	ZKMOOWCRMXGLNG-ACCUITESSA-N	509.632	3.992	0	40	KHAB	
O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	10337434	SQWFHYRBNHOLCC-UHFFFAOYSA-N	503.577	3.760	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2OC)c1	12483419	TVMWHCCRKNVRHT-SKCUWOTOSA-N	529.597	3.518	0	40	KHAB	
COc1ccc([C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2)N2CCOCC2)cc1	12526169	YTEBGZCBMQNBSS-AREMUKBSSA-N	527.618	3.747	0	40	KHAB	
COc1cccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)c1	12714178	KVTFCYBBAHGFLO-HHHXNRCGSA-N	529.597	3.853	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)o1	12714814	OZRQNUAVCTVRHV-JOCHJYFZSA-N	525.631	3.880	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2ccc(F)cc2)cc1OC	20043425	ATXVRRWLSIICEO-UHFFFAOYSA-N	524.574	3.540	0	40	KHAB	
CCOC(=O)c1c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)sc2c1CCCC2	26117621	IXEPWQUHRQQJRH-UHFFFAOYSA-N	524.686	3.799	0	40	KHAB	
CCO[C@H](C)SCC(=O)NC[C@H](CCC(=O)Oc1c(F)c(F)cc(F)c1F)NC(=O)CS[C@H](C)OCC	71788587	UFSIKVGARWRNPQ-ZNMIVQPWSA-N	572.643	3.761	0	40	KHAB	
C=CC(=O)N1c2c(OC)cccc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C	98050449	WWGAURIVDFICBX-UHFFFAOYSA-N	633.722	3.798	0	40	KHAB	
O=C(O)c1cc(I)cc(I)c1NC(=S)NC(=O)C(Cl)(Cl)Cl	100008720	RRYFPXYKPCTDEU-UHFFFAOYSA-N	593.395	3.777	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc5c(c4)OCCO5)c(=O)n32)cc1	101524255	JCWSUQSOPYHYKB-ABBNRAPFSA-N	539.613	3.654	0	40	KHAB	
O=S(=O)(CCSc1nncn1CCS(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1	102762680	BSQCVYGLYAKHNN-UHFFFAOYSA-N	595.360	3.843	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105497118	XKXIFJNPNGCRFR-VVOOWDFBSA-N	557.466	3.886	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	106226936	IAHJPENMUVHOHE-XXMKCSCWSA-N	552.649	3.611	0	40	KHAB	
COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1OC	109792779	BJDKUZHCFDGQTD-PKNBQFBNSA-N	524.628	3.502	0	40	KHAB	
O=C(O)CCC(=O)Nc1ccc(S[C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)cc1	112229960	NLRCXXWJUZZCHZ-MRXNPFEDSA-N	524.336	3.519	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Br)c3OC(C)=O)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	163768544	BQPGQXNZKYJWLD-JZRHZWBPSA-N	664.328	3.977	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c2ccc(F)cc2)cc1	215972386	MVNXDWXWOMNJJD-UHFFFAOYSA-N	585.639	3.568	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222500555	DPOUHDJDBUPGOP-XMMPIXPASA-N	545.702	3.644	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222564541	VGRBACIWQKAXAC-SFHVURJKSA-N	548.036	3.846	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222894079	JKBXOOMOXLWKDJ-QHCPKHFHSA-N	521.655	3.713	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1OC	222978190	YWCCSYBXONWJAN-UHFFFAOYSA-N	509.005	3.909	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	223040435	UIYNXFJXUONVGJ-RUZDIDTESA-N	511.619	3.883	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223077559	KJXADFSQWIPEKP-FQEVSTJZSA-N	500.448	3.621	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223088952	UJGVWWWYDDKHIW-FQEVSTJZSA-N	533.691	3.582	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223346451	FGWPBBBKVHXXMW-HXUWFJFHSA-N	514.475	3.930	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223693026	OSMOULLWKPSHMB-QHCPKHFHSA-N	501.693	3.834	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223739171	PUQJNZMBENERNF-HSZRJFAPSA-N	513.660	3.643	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224107677	QIXBDTUMNNRWAO-OAHLLOKOSA-N	560.461	3.825	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224650522	OGMMYVKHTXHGSY-RUZDIDTESA-N	515.676	3.543	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225303190	HCYHAYKPCLYQQT-SANMLTNESA-N	547.677	3.696	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	225691347	HBNULJVZNKXORZ-FQEVSTJZSA-N	521.655	3.570	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccc(-c2ccccc2)cc1	245225648	AENRQRIYZAWLBK-ZZFPVUGMSA-N	518.616	3.661	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1C	260905724	PDZDCSZDJVDBTJ-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	260944159	JBNAGHUWYRZRPM-URXFXBBRSA-N	517.692	3.800	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)CC1	408528820	HFTNINKOZSTELD-QGZVFWFLSA-N	512.459	3.752	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)Nc1ccc(Cl)cc1	408651234	CSVGOLCJPCBKPR-HXUWFJFHSA-N	505.958	3.534	0	40	KHAB	
O=C(CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O)Nc1ccccc1O	408670294	ILZYTSBSXQRBGN-ZQFKLAOWSA-N	503.352	3.730	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3Cl)c(=O)n2[C@H]1c1ccccc1OCC	408737968	GSLUTEFLQHNBGB-MFUBYVTQSA-N	543.041	3.868	0	40	KHAB	
CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1OC	408969315	LMCYEXFUHZZVKG-OWXSRONMSA-N	708.571	3.844	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1	409159719	WOCKOWPLKMVEQC-DBLMTGOPSA-N	607.754	3.530	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OCC	409245352	RIROPVHCIOFBHX-FYJGNVAPSA-N	514.556	3.711	0	40	KHAB	
CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)ccc1OC	409276938	YHHMADHKBDPJNE-OCKHKDLRSA-N	506.483	3.590	0	40	KHAB	
COc1ccccc1CC(=O)N1CCCC[C@H]2CN(c3ncc(C(=O)O)c(CCc4ccc(OCCCN)cc4)n3)C[C@@H]21	585266062	CHUAJUNBMFXPGT-SVEHJYQDSA-N	587.721	3.756	0	40	KHAB	
CC(=O)N1CCCN(CC(C)C)CCN(C(=O)c2cccn(CC(=O)NC3CCCCC3)c2=O)Cc2ccccc21	643561410	JYVFZVIWNOQAQT-UHFFFAOYSA-N	563.743	3.654	0	40	KHAB	
COc1ccc(C)cc1NC(=O)CN1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3	1615126153	IUZRWIQSVPCIFC-IUAQSZDVSA-N	588.749	3.623	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)S(=O)(=O)c1ccc2c(c1)OCCO2)OCCO3	919560	ZZTYWXUASWGQPG-UHFFFAOYSA-N	526.592	3.523	0	40	KHAB	
Cc1ccc(S(=O)(=O)N[C@H](CCOC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2)cc1	2631349	JSWRFAGUVWACLB-XMMPIXPASA-N	516.641	3.512	0	40	KHAB	
Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12	3223063	UUBIBWOKLUFIIY-FQEVSTJZSA-N	545.042	3.725	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)cc1	12480081	UEWAFDCVELEFBJ-IDISGSTGSA-N	517.561	3.649	0	40	KHAB	
COc1ccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC	20010768	KHXXAZMWBRNYAI-UHFFFAOYSA-N	503.020	3.907	0	40	KHAB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)O	70700095	BKEPAPAGBZTIPU-ZNSJJQHISA-N	559.700	3.903	0	40	KHAB	biogenic
CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	85867601	GTZJXEKBDFHJCO-JUMDDWNOSA-N	654.621	3.521	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	96022227	OTWCFKHAYSGFFF-SEXPAEGTSA-N	603.491	3.595	0	40	KHAB	
CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2NC(=O)Cc2ccc(OC)cc2)cc1	98005933	JMEGZILHPOXBSB-XMMPIXPASA-N	532.622	3.699	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(OC)cc4)C3)cc2)cc1	100096137	BIVHRPWPXGORMQ-IBGZPJMESA-N	559.666	3.544	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@@H]1c1ccc(SC)cc1	100226942	VZQQZQGFFIHFEV-RFZPLYKNSA-N	596.734	3.848	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)o1	100275960	ZXZMQZWMBSKTPR-RUZDIDTESA-N	548.575	3.794	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccc(Cl)cc2)C(=O)CNC(=O)c2ccco2)cc1OC	100412968	KVHJWWWXHPZJCV-FIPFOOKPSA-N	584.069	3.788	0	40	KHAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2c(C)cc(C)cc21	100910479	WWDUTCGONHIMMK-OGJSBEKXSA-N	517.673	3.505	0	40	KHAB	
COc1cc(-c2nnc(COC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)o2)cc(OC)c1OC	103136077	XJUZVOZLEKNXEA-IRXDYDNUSA-N	545.614	3.786	0	40	KHAB	
CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	112253563	PMRYXUMTGIRAEJ-UHFFFAOYSA-N	541.601	3.961	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)CC2)cc1C	222579748	NNGLZKMBKUDUNZ-PMERELPUSA-N	591.730	3.948	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCCc2ccccc2)cc1	222870957	VJYFWBQGIMPOJZ-JOCHJYFZSA-N	539.673	3.833	0	40	KHAB	
C[C@H](C(=O)NCc1cccnc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222876781	BDMWRXBXESXRFX-JOCHJYFZSA-N	552.672	3.672	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222900315	LMZYTAVUQPRXKG-HXUWFJFHSA-N	574.099	3.758	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223106052	PTZRPLVTAONFAI-IAGOWNOFSA-N	528.046	3.586	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1	223223918	WFFRNNZBTWJQQJ-MGBGTMOVSA-N	701.798	3.780	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223279320	NGFWAGCQEOYDLG-NRFANRHFSA-N	572.511	3.864	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	223382003	FIMVSKYBHDSYAH-AREMUKBSSA-N	523.655	3.752	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223474406	VBHJVSLYROHECD-LJQANCHMSA-N	540.469	3.860	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](C(=O)NCc2cccnc2)c2ccccc2)cc1	223508616	BVXUYZHIJMNJOL-XIFFEERXSA-N	644.750	3.576	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223593835	ZKXQLPCMBNXLDQ-XMMPIXPASA-N	516.708	3.640	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223602220	ZREDQMWUDQNLKB-RUZDIDTESA-N	517.692	3.965	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224026509	YIAHYBJRKFYDOF-DEOSSOPVSA-N	547.718	3.974	0	40	KHAB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Oc2ccccc2)cc1	224368022	PXKHKFUKXXKBBI-UHFFFAOYSA-N	587.720	3.615	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224502338	OGWBCZJAOFKXRG-DEOSSOPVSA-N	579.719	3.885	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	224557786	APWWBSSFYPVVSN-SANMLTNESA-N	523.655	3.834	0	40	KHAB	
CCOc1ccccc1N(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(=O)(=O)c1ccc(C)cc1	224712145	MQXGFOLTPITYFH-UHFFFAOYSA-N	537.682	3.738	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224867602	CISLBTURIMUMFL-NRFANRHFSA-N	569.655	3.736	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1	225416695	AMXUMQXOLNGENV-SFHVURJKSA-N	548.036	3.846	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	225493002	SMWHCNYWPSHYPX-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@H](Cc1ccccc1)C(=O)NCC(C)C	225753886	XGPYAHOQIOBBPB-AREMUKBSSA-N	547.677	3.552	0	40	KHAB	
C[C@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccc(S(C)(=O)=O)cc1	260920042	FILYAWXCXPPZDS-QMHKHESXSA-N	535.043	3.577	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260959645	KWTCICWJDYKHKL-YKSBVNFPSA-N	503.665	3.573	0	40	KHAB	
COCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cc(Br)cc3C)cc2)C1	408577983	JTWDRKWOLWZLEC-GOSISDBHSA-N	532.435	3.589	0	40	KHAB	
O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCCN1CCOCC1	408618072	CLBFIPJAWDZSKF-UHFFFAOYSA-N	534.893	3.676	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(C)c1	408624927	UOBDMFAWBMPRDC-UHFFFAOYSA-N	542.610	3.637	0	40	KHAB	
CC(C)(C)c1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1	408653520	IHVTYLUZKJFWSL-OAHLLOKOSA-N	506.386	3.966	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1	408844095	VABFIYYAMCJZOU-GJISQHIDSA-N	528.561	3.773	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1	408981559	IFUUBSSGLISOPR-GTWFGUSFSA-N	536.650	3.994	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408983682	GZVWZTQJKNGMKA-ZYDFGXJWSA-N	601.475	3.697	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccc(C)cc1	409006980	LZKMLIGZDFDNCW-CBYYHRJHSA-N	572.595	3.763	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1	409055210	KLSLWARMGNPAEE-UHFFFAOYSA-N	513.443	3.986	0	40	KHAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NCCOC)c4c(CC)cccc34)N(CC(=O)OC)C2=S)cc1	409127647	FBHOQZRBOUMEKU-XYGWBWBKSA-N	578.691	3.513	0	40	KHAB	
Cc1cc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)ccc1Br	409204440	HKTROOONEHIZCO-UHFFFAOYSA-N	502.438	3.901	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)Nc2cccc(Br)c2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409379506	WWZDTEYKOOIIEN-FCHUYYIVSA-N	572.364	3.941	0	40	KHAB	
C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C(=O)c1cccc(-c3ccc4c(c3)OCO4)c1)CC2	643564223	ZNBUGSCEZHLUMY-NRFANRHFSA-N	535.641	3.516	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3ccc(OC)cc3)CCOCC2)CC(=O)N[C@@H](CC(C)C)C1=O	643584900	MJWJTFMJLYPLDX-KYJUHHDHSA-N	650.817	3.600	0	40	KHAB	
CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)c2c(F)cccc2F)CCCCOC[C@@H](O)[C@H]1O	643586342	MZWQHPXNYPPQDC-NEUGJCOCSA-N	580.644	3.650	0	40	KHAB	
COc1ccccc1[C@H]1CN(C(=O)C2CCN(S(C)(=O)=O)CC2)C[C@@]12CN(C(C)C)C(=O)N2c1cccc(F)c1	643587056	RAVILOZQIYJBSY-VAVYLYDRSA-N	572.703	3.521	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2OC)cc1	7059149	CFJWETFWBBTYAU-VWLOTQADSA-N	575.647	3.555	0	40	KHAB	
CCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(C)o1	12482198	FBAOWKIZBMCVIU-HRFSGMKKSA-N	517.586	3.801	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](C(=O)NC2CCCC2)c2ccco2)c1N	12703606	PJVOBYBMFJIWLO-GOSISDBHSA-N	521.521	3.883	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	13032328	FEDJOHICECXWPE-AREMUKBSSA-N	515.570	3.945	0	40	KHAB	
Cc1cccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c12	19941586	MWBNOKFQLNQHPA-HHHXNRCGSA-N	509.589	3.922	0	40	KHAB	
COc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	20235760	KLMABPQLMFEGPJ-UHFFFAOYSA-N	501.630	3.511	0	40	KHAB	
Cc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c(C)n1C[C@@H]1CCCO1	25423272	FVVBFJBAZWCFIJ-QHCPKHFHSA-N	510.612	3.802	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)c2cc(OC)c(OC)cc2N(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1	59930811	ZNKMFDYRIJQAKO-UHFFFAOYSA-N	539.050	3.739	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)c3ccccc3)cc2)n1	60028223	ISBBUUJYFUVHNK-UHFFFAOYSA-N	569.640	3.867	0	40	KHAB	
CC[C@@H](C)NC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	96222878	OYHHJCJXTQZYCI-VGSWGCGISA-N	525.646	3.970	0	40	KHAB	biogenic
CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	97981498	QSJIJFHJKVCGRZ-UHFFFAOYSA-N	535.619	3.577	0	40	KHAB	
Cc1ccc(C)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)N2CCc3ccccc32)c1	97985182	RWNWOXRPQHCNSF-UHFFFAOYSA-N	646.795	3.516	0	40	KHAB	
COc1cc(OC)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)c1	100274878	POZFFFFTNAQLHE-QFIPXVFZSA-N	541.630	3.580	0	40	KHAB	
COc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CCCCC2)cc(OC)c1OC	100335170	XRKZXRLUHAUPGK-DFHRPNOPSA-N	565.671	3.655	0	40	KHAB	
O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	101373317	OPAHSIHYNDTCMI-UHFFFAOYSA-N	533.682	3.852	0	40	KHAB	
COc1cccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2-c2ccc(OC)cc2OC)c1	102443302	FYGCGOFOVGAMOF-UHFFFAOYSA-N	559.648	3.905	0	40	KHAB	
Cc1ccccc1Nc1nc(N)nc(COC(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)n1	103131916	MXLTXQBLCLFPBU-UHFFFAOYSA-N	538.674	3.884	0	40	KHAB	
COc1ccc([C@H](c2c(O)nc(=S)n(C)c2O)c2c(O)nc(S)n(C)c2=O)cc1CN1CCCC[C@H]1c1cccnc1	106016853	IMVLJCOTTWESCM-FPOVZHCZSA-N	608.746	3.960	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	112246366	GAOWNYWTQAWNGZ-UHFFFAOYSA-N	573.693	3.631	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1	205754059	YYWIQICPWAKRRV-VXLYETTFSA-N	504.948	3.966	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223209801	ZVIBOYDXPLDWTA-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224028587	YBZMRNBQPBAKDS-JOCHJYFZSA-N	613.733	3.860	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224368384	ZVKOIIBGVOLHTL-HXUWFJFHSA-N	518.438	3.842	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224435709	GVAOAKVJSCSXGW-DEOSSOPVSA-N	598.519	3.760	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1	224448214	CNVKXZVXHPDRPX-UHFFFAOYSA-N	587.720	3.551	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	224618557	MBGBFZVFVKPTRE-RUZDIDTESA-N	501.693	3.836	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224652148	ZBSUNGQSAXSRHQ-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224899704	CUQOAQXJKDZDMP-VWLOTQADSA-N	535.682	3.960	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)c3ccc(CN4CCN(S(=O)(=O)c5ccccc5)CC4)cc3)ccc21	225093045	QUAFGAJZUHLUHJ-UHFFFAOYSA-N	536.679	3.842	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225543851	NOKLDTMECGJKFB-MRXNPFEDSA-N	591.899	3.653	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225653200	OJKDCNBIQVFXKD-HTAPYJJXSA-N	603.498	3.918	0	40	KHAB	
CCc1ccc2c(c1)[C@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@@H]31)C(=O)N2	229661463	XAGUWEUGOILZHF-FFAHVWSXSA-N	547.615	3.856	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260758312	DDARBXGLIJZKGQ-OAQYLSRUSA-N	527.687	3.830	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	260765021	FBNNUXPKTAMKRE-OAQYLSRUSA-N	529.703	3.890	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1	260860719	RTHNAUMAXCCQFJ-OAQYLSRUSA-N	530.474	3.712	0	40	KHAB	
CCOc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4OC)CC3=O)cc2)cc1	408579519	OHJWPBCPZAJCST-NRFANRHFSA-N	517.582	3.781	0	40	KHAB	
O=C(NCc1ccc2c(c1)OCO2)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl	408611522	XICJNEMUITWPFY-LJQANCHMSA-N	507.395	3.928	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408956147	YVGAAYWBJQQQSY-BHHPWIFDSA-N	597.860	3.840	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	409022892	VNQBKEAUJOPCCG-JASXYKIFSA-N	696.370	3.804	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OCC)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409048841	XLYMPCXXRCXVLT-LMVGNEGFSA-N	615.104	3.801	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409048964	XTWJPRHQVXRGAC-NRBGUCFGSA-N	736.581	3.759	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1I	409124886	LFASHRYXMIABKE-MDWZMJQESA-N	617.199	3.520	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3O)c(=O)n2[C@@H]1c1cccc2ccccc12	409162196	SZGXSBQPIAVATJ-XSZPGNIMSA-N	500.576	3.666	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	409331348	BJQUCMFTLOSKJO-PLQXQRLBSA-N	504.608	3.959	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)CC1	409379428	XIRRXJOJMOQTGN-UHFFFAOYSA-N	509.628	3.840	0	40	KHAB	
CN(CCC[C@H]1C(=O)N(C)CCCCc2ccccc2OCC(=O)N1C)C(=O)CCc1ccccc1F	643560213	GEKFADQBOIXJIS-VWLOTQADSA-N	511.638	3.698	0	40	KHAB	
CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCc2ccc(CN3CCCCC3)cc2)NC(=O)c2ccccc2OC[C@H](CC(C)C)NC1=O	643566284	WFMUWFRHVZWPRA-IBKAGRPESA-N	633.834	3.932	0	40	KHAB	
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O	2048392557	UXDPXZQHTDAXOZ-CYEBWUAOSA-N	705.839	3.593	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)o1	888620	FEJGPPPHWYSITO-GBXCKJPGSA-N	538.605	3.507	0	40	KHAB	
COc1ccc(-n2c(S[C@H](C)C(=O)N3CCOCC3)nc3sc4c(c3c2=O)C[C@H](C(C)C)OC4)cc1	1308165	MTFUZGSDBGEXTF-OXQOHEQNSA-N	529.684	3.893	0	40	KHAB	
COC(=O)c1c(NC(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@@H](C)C2	1917160	PNFCASKXJITWTP-DNVCBOLYSA-N	526.611	3.852	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2nc3ccc(F)cc3s2)C(C)C)c1	3398987	URPNCQJHCCIVFN-FQEVSTJZSA-N	506.625	3.859	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3cc(OC)cc(OC)c3)o2)cc1	6512029	FGXMWWPGNDAJCH-UHFFFAOYSA-N	506.606	3.515	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(F)cc2)cc1	6600965	QZPDVCNFTAVVCY-QFIPXVFZSA-N	527.622	3.912	0	40	KHAB	
CCN(CC)C(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	13681832	OPBXTVIZCGUUJL-RUZDIDTESA-N	507.612	3.905	0	40	KHAB	
O=C(NCc1cccnc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	13685067	QHQYXDNVQKNCES-UHFFFAOYSA-N	513.019	3.704	0	40	KHAB	
CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N(CC)CC)c1	14128789	ZGJGZNUUHFLBCU-UHFFFAOYSA-N	500.448	3.802	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1	16476943	UMPRHJRINGHORX-UHFFFAOYSA-N	514.987	3.609	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2ccccc2Cl)c1	27100814	MGVHUCKSRFWUCV-JOCHJYFZSA-N	501.004	3.789	0	40	KHAB	
COc1cc(OC)cc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1	32125364	GULNOJFTWIRRTJ-UHFFFAOYSA-N	504.612	3.793	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)cc1	40400239	RHMOFIWXDALXEX-MRXNPFEDSA-N	515.448	3.774	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	59247817	MADIWDNEGPLVCL-BIWBSIMWSA-N	588.638	3.862	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1N	100324115	YCGUAXROUQIZJA-JOCHJYFZSA-N	539.539	3.946	0	40	KHAB	
Cc1c(N(C(=O)c2cccnc2)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)c(=O)n(-c2ccccc2)n1C	101351234	KBOIHPUWFBHEGY-UHFFFAOYSA-N	539.573	3.634	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(Cl)cc2)cc1OC	106308082	DBIOBCVJFHWZHZ-UHFFFAOYSA-N	530.046	3.901	0	40	KHAB	
COC(=O)c1c(NC(=O)CSC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)sc2c1CCCC2	113480515	CYTRJZFTWDCKBY-GJZGRUSLSA-N	517.698	3.651	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)cc1	140094953	GUMXLSFJPJMREF-HSZRJFAPSA-N	566.057	3.705	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1	216516046	TUEPWWGYNGJPIW-UHFFFAOYSA-N	528.583	3.641	0	40	KHAB	
Cc1ccc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1S(=O)(=O)N1CCN(C)CC1	222687296	WNUVPZLLMHSLDH-UHFFFAOYSA-N	584.764	3.766	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222772229	LFWDXZGSIIMHPA-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCc2ccccc2)cc1	222870006	OBUAQXPZFYJUGN-NRFANRHFSA-N	525.646	3.790	0	40	KHAB	
COc1ccccc1CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222891273	QCWJTOQCKZVVNN-NRFANRHFSA-N	567.683	3.941	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	223460252	QXMBXORSKNVVNP-OAQYLSRUSA-N	503.665	3.575	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224058112	VMSSVLXNMRRHRC-NRFANRHFSA-N	515.676	3.554	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224656665	CQPXFPDDBOWYND-NRFANRHFSA-N	515.676	3.718	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	224980437	PCPSMRCSLXTCHM-QFIPXVFZSA-N	523.655	3.834	0	40	KHAB	
COC(=O)c1ccc(C)c(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1	225049975	RUVBDRGDLJWZHQ-UHFFFAOYSA-N	501.373	3.993	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225418275	WTTDESWQCGJEMA-DEOSSOPVSA-N	517.692	3.883	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	225518199	DIIOQXLRUFPIJX-HHHXNRCGSA-N	521.683	3.927	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	226017921	FMVFLYDDWOIIJF-XMMPIXPASA-N	529.014	3.807	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260710533	CSTLXMHATSWJLP-MRXNPFEDSA-N	542.485	3.904	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260727180	IOSQXWBNTVSNTM-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	261091282	UBCSMXPPUHUIBE-ROUUACIJSA-N	538.066	3.557	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	408597782	YDXHWNMJBMYTLW-UHFFFAOYSA-N	547.599	3.954	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)cc1OC	408605795	KAWZXKSNWUFWBU-HXUWFJFHSA-N	539.654	3.778	0	40	KHAB	
CCc1cccc(CC)c1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O	408677638	BBDQILDJOCMMMD-QOVNPHLHSA-N	502.611	3.936	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408767934	HFLCAZNKTGFMHR-UTWPHBJQSA-N	617.518	3.985	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408809577	HCEMGUJVTHOVCN-QFDNUGPTSA-N	543.645	3.625	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3cn[nH]c3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	604404185	DXFNTHPFNPDYKA-LVXARBLLSA-N	549.628	3.661	0	40	KHAB	biogenic
CC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cc(F)cc(F)c2)CC(=O)N1	643555922	BSCDWOSVQAMRCU-OAQYLSRUSA-N	507.965	3.804	0	40	KHAB	
Cc1cc(N(C)C)nc([C@H]2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)C2)n1	643558453	LXLMEWGHDFQTKB-SANMLTNESA-N	562.759	3.561	0	40	KHAB	
Cc1cc(C)n(CCC(=O)N2CCN(C(C)C)CCCN(C(=O)c3ccccn3)c3cc(F)ccc3C2)c(=O)n1	643561508	PRGWFJKXFYIHGX-UHFFFAOYSA-N	548.663	3.574	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OCC)c3O)c(=O)n2[C@H]1c1ccccc1	2148428	QBKGUJVZBUZVMZ-JCAJYURWSA-N	543.439	3.665	0	40	KHAB	
Cc1c(CC(=O)N[C@@H](C(=O)NCCCC(=O)O)c2ccccc2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3	8765488	LPSBFCZNCAZFCI-AREMUKBSSA-N	520.582	3.586	0	40	KHAB	biogenic
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1	13141271	UALBQYOHKVDVNJ-CQSZACIVSA-N	510.996	3.817	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc2C)cc1	13649299	ZLLJTBOVGIJXLM-UHFFFAOYSA-N	527.668	3.559	0	40	KHAB	
O=C([C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)N1CCN(c2cccc(Cl)c2)CC1	26113270	JTNXIIAIJVOPFN-RUZDIDTESA-N	512.031	3.786	0	40	KHAB	
COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)S(C)(=O)=O	59886705	SWMPLSPVMWFGPS-UHFFFAOYSA-N	568.471	3.663	0	40	KHAB	
CC(=O)O[C@H]1C[C@](C)(OC(C)=O)C[C@@H]2[C@@]1(OC(C)=O)C[C@@]1(C)[C@H](OC(C)=O)[C@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](C)C[C@]3(O)[C@H](OC(C)=O)[C@@]21C	96023605	IKVFCMXVZDVCLH-IEBUTITNSA-N	700.778	3.858	0	40	KHAB	biogenic
COC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc(C(=O)OC)c1	100094711	CCTBAHJMVCZCLR-CQSZACIVSA-N	543.425	3.747	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OCC	100250866	FJFMAWPIIMHLMU-LRUGRNCASA-N	608.713	3.926	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(OC)c(OC)c2)c1	100308524	AVSRAYJCSMFTNI-RUZDIDTESA-N	575.647	3.555	0	40	KHAB	
Cc1ccc(C)c(N(C(=O)Cn2nnc(-c3cccs3)n2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(O)cc2)c1	100329942	IONRHHMWGOGPPE-NVQXNPDNSA-N	546.653	3.794	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)c1	100337842	IFLSQYQDYSBIGC-UFHPHHKVSA-N	531.588	3.644	0	40	KHAB	
COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(Br)cc3)[nH]c2=O)cc1Cl	101511764	WRLRJPGWLXEDPO-UHFFFAOYSA-N	544.836	3.758	0	40	KHAB	
O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	102917443	PJQVAACPPYJXLF-UHFFFAOYSA-N	542.539	3.551	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccc3c2N=S=N3)CC1	103002301	XCLKQKCAFTZZOJ-OAQYLSRUSA-N	537.667	3.660	0	40	KHAB	
CC(C)C[C@@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)c2ccccc2C1=O	103078357	FDAWJRUSWCFBHR-QFIPXVFZSA-N	547.530	3.735	0	40	KHAB	
O=S(=O)(c1ccc(OC[C@@H](O)CN2CCN(Cc3ccccc3)CC2)cc1)c1ccc(OC[C@H](O)CN2CCN(Cc3ccccc3)CC2)cc1	150413247	WQLQQQVFFPPUOW-TYHGNQNSSA-N	714.929	3.634	0	40	KHAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)CC1	222582511	GUKKRTJUBHIKLM-UHFFFAOYSA-N	550.106	3.833	0	40	KHAB	
COc1ccc(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)NCCc1ccccc1	222929870	AZJNHZNIXGTXTN-SSEXGKCCSA-N	599.709	3.983	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	222932696	BVYGJPKSFFNRBB-RUZDIDTESA-N	511.619	3.883	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccccc2)[C@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1	223001424	UTBMFJMROCAEOC-OAQYLSRUSA-N	506.599	3.867	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1	223089483	FJVNSQXYJROZAL-UHFFFAOYSA-N	512.632	3.819	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223811922	CSPFPNUHVVXITK-DEOSSOPVSA-N	505.656	3.932	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl	223880006	YAPQZMYUIPTYGZ-KRWDZBQOSA-N	540.057	3.730	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223926953	NWCOLIMSMBNAOE-IBGZPJMESA-N	568.534	3.947	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223990892	OFQBORVBCGKCBC-WXVAWEFUSA-N	595.718	3.745	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224008553	SMLAZYOENCNBOY-HHHXNRCGSA-N	579.719	3.780	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224303377	OGHIQUBCWNUQDJ-HHHXNRCGSA-N	585.698	3.775	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224449089	STPZCTLQNWECCX-QFIPXVFZSA-N	517.692	3.739	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	224560256	IBOHZAOCBIGBMH-SANMLTNESA-N	583.707	3.851	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224653197	BGLZKEVMUCXUAM-JOCHJYFZSA-N	551.665	3.597	0	40	KHAB	
COc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1	224777722	IWGZLWIWDSCBNI-UHFFFAOYSA-N	512.628	3.814	0	40	KHAB	
Cc1ccc2c(c1)O[C@H](C(=O)NCc1ccccc1CN1CCCC1)CN2S(=O)(=O)c1ccccc1	224789112	QDNLOJPTYFBOMU-MHZLTWQESA-N	505.640	3.864	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	224808417	WAMUCZXJCRNPEM-SANMLTNESA-N	565.692	3.654	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225022802	VZZZXDCVVMJPHL-VWLOTQADSA-N	514.692	3.556	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225027095	PEEBYLCJESOJDQ-RTBURBONSA-N	524.083	3.755	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225264456	AXMIMBVZPXOGCY-HXUWFJFHSA-N	528.046	3.587	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	225481574	ISAHLLPDVGTRAJ-CYBMUJFWSA-N	551.290	3.685	0	40	KHAB	
CCN(CC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)S(=O)(=O)c1ccccc1	226053822	QJPDFXYYAAFIQA-UHFFFAOYSA-N	534.059	3.741	0	40	KHAB	
CCc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4OC)CC3=O)cc2)cc1	408580565	RGRWCRFFYUALAJ-QFIPXVFZSA-N	501.583	3.944	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c(C)cc1Br	408680366	HQZWHEXPWWNNFZ-CJBVTVNNSA-N	505.409	3.603	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408690843	WWSAXATXDLSZKZ-TZSGAMSQSA-N	546.620	3.768	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)CC1	408700486	GSLWVAPJURHOPQ-QFIPXVFZSA-N	515.676	3.577	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)Cc2ccccc2)cc1C	408710954	APVNUOYZWKUNQW-UHFFFAOYSA-N	537.682	3.942	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1ccc(F)cc1	408829073	NVQATQDKDDHWEA-ZIPXEUHISA-N	558.587	3.538	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)ccc1OS(=O)(=O)c1ccccc1	409201729	XMKCGUVYFPZSBO-XHPQRKPJSA-N	593.683	3.848	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409274270	CKTLXPWGZTUOJG-CINCIDGWSA-N	551.665	3.645	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(OC)cc3Br)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409334591	HMXJRMBNVKTRKP-PMPAQKPWSA-N	601.475	3.697	0	40	KHAB	
COc1cccc(C2OCC3(CCC4(COC(c5cccc(OC)c5OC)OC4)C3=O)CO2)c1OC	3177176	BAICSSKVNUPITP-UHFFFAOYSA-N	500.544	3.848	0	40	KHAB	
CCOc1ccccc1N1CCN(C(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)CC1	3229066	VYBZIVQMRYLUFW-HSZRJFAPSA-N	511.669	3.611	0	40	KHAB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC(C)(C)NC4(C)C)cc2)C1	4177855	PRPOPVDDYMLPIZ-HZPDHXFCSA-N	532.732	3.925	0	40	KHAB	
COc1cc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2Cc2ccco2)cc(OC)c1	6088727	JLDRAENMTHXYRD-UHFFFAOYSA-N	543.627	3.706	0	40	KHAB	
O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(I)ccc1I	6444923	WSSGBISOSADUJK-UHFFFAOYSA-N	534.135	3.985	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccco2)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc3ncccc3c2)c1N	6445482	QOGSPPJVZHMQHE-XMMPIXPASA-N	558.595	3.805	0	40	KHAB	
COc1ccc(NC(=O)C2(N(C(=O)CN3C[C@@H](c4ccccc4)NC3=S)C3CC3)CCCC2)c(OC)c1	8713832	FVHIMCWWYCJJFM-QHCPKHFHSA-N	522.671	3.878	0	40	KHAB	
CC(C)C[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O	8790674	KHOCOOUZFBYHSL-YADHBBJMSA-N	515.651	3.562	0	40	KHAB	biogenic
COc1ccccc1N1CCN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)CC1	9600864	IRXDFTCXBBSIDU-UHFFFAOYSA-N	509.628	3.556	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1	12704086	ZRXMHAKFJQRIAJ-RUZDIDTESA-N	518.574	3.985	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1	13679530	ICHKNAICKWEZQC-UHFFFAOYSA-N	514.610	3.997	0	40	KHAB	
CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1	13956149	ILUPPCCXSAWKNU-UHFFFAOYSA-N	508.648	3.663	0	40	KHAB	
O=C(/C=C/c1ccc(OC(F)F)cc1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1	25748252	SWZZIVLFWZUGPP-JXMROGBWSA-N	500.571	3.822	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O	33937003	XEQDGZNTDJUPIE-NOZRDPDXSA-N	506.582	3.995	0	40	KHAB	
Cn1c(=O)c2nc(SCc3ccc4c(c3)OCO4)n(Cc3ccc(Cl)cc3Cl)c2n(C)c1=O	59639097	VEGCYDONGSXTGY-UHFFFAOYSA-N	505.383	3.810	0	40	KHAB	
CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)S(C)(=O)=O)cc1	59888861	BPPIUYMEHMTCLW-SFHVURJKSA-N	577.681	3.697	0	40	KHAB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1	100339426	UGLFDXCBAFXYBN-UHFFFAOYSA-N	534.729	3.760	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222520467	HJZKEHIJLSSMQD-PGRDOPGGSA-N	554.109	3.845	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222562412	HRYISFHDGPOVLM-IBGZPJMESA-N	560.072	3.716	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)COc4ccc(S(=O)(=O)NC(C)C)cc4)cc32)cc1	222631860	FTLWUDMJTGOXAQ-UHFFFAOYSA-N	523.611	3.602	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222673836	RWHZAZMPDGOKHJ-DEOSSOPVSA-N	594.478	3.879	0	40	KHAB	
O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	223425012	PNGCFIQVAFJGEH-AREMUKBSSA-N	506.624	3.649	0	40	KHAB	
CC(C)CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223437488	COIUVSGDVVLMTJ-SSEXGKCCSA-N	597.709	3.768	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223891485	TUMCNNUQTDJKRN-QGZVFWFLSA-N	514.475	3.930	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	224047510	JPCXALMSLFHEIB-RUZDIDTESA-N	517.692	3.618	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	224099508	URNNUMZYVQQLEQ-XMMPIXPASA-N	511.619	3.965	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224171371	YPVHKNUBRSZROQ-DEOSSOPVSA-N	545.702	3.644	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2cccc(Cl)c2C)cc1	224207371	ILHYDYJUQYOAQM-UHFFFAOYSA-N	580.128	3.598	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	224379111	HEMPGDAFFRDWBL-QHCPKHFHSA-N	503.640	3.766	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224451693	NEKBQVDFJJVQSU-FQEVSTJZSA-N	560.500	3.720	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2ccc(C)c(C)c2)cc1	224545602	YCWYQRHKSPGYRJ-UHFFFAOYSA-N	521.683	3.956	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	224579707	IIWMHOARPCPUMK-RUZDIDTESA-N	517.692	3.802	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225122629	YCUKANJQBGWTRO-HSZRJFAPSA-N	531.675	3.604	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1	225414964	PMSAIMDUEJQDGU-SFHVURJKSA-N	562.461	3.947	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1	225675448	IDECDFKQXANWOO-QFIPXVFZSA-N	581.691	3.604	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260809476	RVLSIXFVWFSMSF-LJQANCHMSA-N	566.120	3.989	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	260854844	FVMKGBDQMZDGLQ-HHHXNRCGSA-N	585.698	3.774	0	40	KHAB	
Cc1cccc(C)c1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260904324	BJUMWSUEHKTBIU-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260981590	BALWAMGJCMPZGA-MSOLQXFVSA-N	566.518	3.750	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1	260988992	MUTFUMSGZZMASQ-AREMUKBSSA-N	595.718	3.745	0	40	KHAB	
O=C(COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)Nc1ccccc1Cl	408677787	FECLXFQEMROJDT-HDLCADABSA-N	500.938	3.714	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)cc(OC)c4OCC)c(=O)n32)cc1OCC	408946799	PYDYDONADUQSKL-JDQXFBDKSA-N	617.518	3.985	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC)c(Cl)c4)c(=O)n32)cc1	409017010	CXVIHCURVAODQE-RQLGBQGVSA-N	513.015	3.857	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(NC(=O)CC(C)C)(C(F)(F)F)C(F)(F)F)cc2)nn1	1645399	AZZCLSSLIAFDBY-UHFFFAOYSA-N	529.463	3.681	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	2174539	PRKYYRSNDWFECB-CVUKOHAISA-N	577.442	3.577	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@H]1c1cccs1	2315834	XKVKTIYQAKMDRE-CVGPFBNFSA-N	534.615	3.906	0	40	KHAB	
Cc1cccc(-n2c(SCC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)nc3cc(Cl)ccc3c2=O)c1	3431567	WLZDLMYFYCJIMH-UHFFFAOYSA-N	589.077	3.583	0	40	KHAB	
CCN(CC)CCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	6193190	JRFUCUFLFBVVAS-UHFFFAOYSA-N	510.660	3.874	0	40	KHAB	
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O	9128730	KIMFLLMQJHJXMT-VXKWHMMOSA-N	515.651	3.562	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC1CCCC1)c1ccco1	12703723	HOWOTGJQHIXOSO-XMMPIXPASA-N	504.547	3.676	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCCOC)S(=O)(=O)c1ccc(C)cc1	14413098	HOZIQUJDHWWZDO-UHFFFAOYSA-N	525.627	3.604	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2ccccc2F)CC1	20080118	LNIQVXDILNEMMC-DEOSSOPVSA-N	505.598	3.719	0	40	KHAB	
COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	24192868	JMIJUFRPFAQIDO-QHCPKHFHSA-N	528.989	3.740	0	40	KHAB	
CCCC[C@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O	67910959	GQCJWFPDXATUKS-UEEJDSGYSA-N	747.876	3.771	0	40	KHAB	biogenic,in-man
CCc1ccccc1N(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1	100341553	PPIJUFBAHYZAGU-FIPFOOKPSA-N	579.650	3.602	0	40	KHAB	
CCc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)C2=O)cc1	101999662	IYSCPNWELIZLAB-OIKPOIBNSA-N	506.566	3.920	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cccc(S(=O)(=O)NCc4ccco4)c3)cc2)cc1	102980002	LCTWTLMDKQSJPJ-UHFFFAOYSA-N	599.687	3.999	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(Cl)c(OC)cc2OC)c1	103133568	FNQNBEJHTXSLIJ-UHFFFAOYSA-N	593.010	3.749	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC	163645516	WRAMQEHUBUGNJE-YOGOOIESSA-N	732.334	3.730	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(C)cc2)c1	222664647	OLAPTCFNOVFOAH-IBGZPJMESA-N	526.611	3.856	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	222890822	BVCKJMPZMOZJHT-VWLOTQADSA-N	517.692	3.882	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	222992581	ZDQOWNKTIWHOII-IBGZPJMESA-N	500.448	3.621	0	40	KHAB	
O=C(NCc1ccc2c(c1)OCO2)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223007848	HXYXHOVKLKAJPQ-YTTGMZPUSA-N	671.772	3.772	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223041676	KBCPHGUUCITBLL-VWLOTQADSA-N	551.665	3.515	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223087051	SIVNQJKHAYPBPZ-SANMLTNESA-N	541.645	3.891	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223131022	RWGCYSGHEKCPAW-XMMPIXPASA-N	590.073	3.999	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223170281	XQRCLCDNIXCSKI-IBGZPJMESA-N	520.866	3.966	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223624937	INUWRIGEVGVZIY-RUZDIDTESA-N	517.692	3.883	0	40	KHAB	
COc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1	224502588	JGVHPOPISPNNKI-HSZRJFAPSA-N	502.976	3.500	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224694024	PNVWWAFYBDMJER-GOSISDBHSA-N	582.517	3.666	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	225663368	SGHCYQZGGVJFGQ-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
CCN(CC(=O)NCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1ccc(OC)c(Cl)c1	226071578	RUMLQAOQRURWTL-UHFFFAOYSA-N	511.431	3.789	0	40	KHAB	
O=C(O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(F)cc3)c3sc(=O)[nH]c3S[C@H]12	247374191	HUQSDAGSVNPKPE-QBDZZYRMSA-N	516.616	3.694	0	40	KHAB	
CC(=O)N1CCC(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)CC1	257295386	QYCHKPADYCQWJV-MHZLTWQESA-N	504.071	3.989	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCCC1	260778802	ISSWYGIJDLLLDJ-HXUWFJFHSA-N	503.640	3.766	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260823685	ZDJJDJSVOQDYOD-HXUWFJFHSA-N	503.665	3.573	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	261052125	MEKRWUNJPKJFPA-OALUTQOASA-N	538.508	3.856	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1	408592795	LTHJIAREZLISDW-VMPITWQZSA-N	518.079	3.607	0	40	KHAB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccccc3F)CC2)C1	408700306	CXNQZRDBKQBFRF-OAQYLSRUSA-N	503.640	3.707	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)cc1	408701963	IFWSBTBIKXFOSW-UHFFFAOYSA-N	507.678	3.698	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408770173	UHQJLXIPRYYJDB-KIHONOKQSA-N	573.465	3.587	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3cc(Br)c(N(C)C)o3)c2=O)=N1	408858715	LGYMUAKTACKFDL-FNUHDPNESA-N	588.480	3.729	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)OC)cc3)c(=O)n2[C@@H]1c1cccc2ccccc12	408919667	ZZDJQIORCLUSDA-MZANGIHLSA-N	542.613	3.503	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@H]1c1ccccc1	408987315	OBUILQKXIAIWSU-BDPRQDHOSA-N	512.587	3.650	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(=O)c4ccc(OC)cc4)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409039825	SGPNEDSOWYPUMK-PQNXSAFSSA-N	686.739	3.977	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	409119484	PVDVVBCEAPIGOV-CFDCUEGPSA-N	586.069	3.944	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)c1	409249497	JKAAHCCSTBTLSO-UHFFFAOYSA-N	546.985	3.756	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3Br)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	409332439	FGYXVOYCLSDLTI-IGSWSUAKSA-N	587.492	3.977	0	40	KHAB	
Cn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc21	882665	UBSDLLJQMIZZNC-UHFFFAOYSA-N	510.645	3.812	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc(C)cc3C)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccncc3)n2)cc1	904002	HHDINHAYVMNNTK-LSYYVWMOSA-N	539.640	3.730	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1	931175	DODIVKHQNDHUBI-SANMLTNESA-N	547.612	3.571	0	40	KHAB	
COc1cc([C@@H]2N=C(S)N3[C@H](c4cc(OC)c(OC)c(OC)c4)N=C(S)N23)cc(OC)c1OC	1816871	MDHYGXSDGHLACD-WOJBJXKFSA-N	506.606	3.553	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1	6487769	KIDGAZZFPGRGOA-BUDOKORBSA-N	533.831	3.920	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2)cc1	6601533	OJYGFUKDYHKTEU-OAQYLSRUSA-N	525.631	3.534	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N[C@@H](NC(=O)OC[C@H]2CCCO2)C(Cl)(Cl)Cl)cc1	12524280	CWRFAJXDAGIQPD-ZBFHGGJFSA-N	502.848	3.731	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2Cl)[C@@H](C(=O)NC2CCCC2)c2ccco2)c1N	12703374	QASSJERVWSNLSQ-LJQANCHMSA-N	501.996	3.513	0	40	KHAB	
Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2C)c1	16788929	ZSYAGFUQYHNCGR-UHFFFAOYSA-N	500.631	3.779	0	40	KHAB	
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	20030609	SUMMJPSACUSYPS-UHFFFAOYSA-N	533.716	3.501	0	40	KHAB	
Cc1ccccc1C(=O)N/C(=C/c1ccc(-c2cccnc2Cl)o1)C(=O)NCCCN1CCN(C)CC1	22797028	FEEUQLPDCLBVSQ-LYBHJNIJSA-N	522.049	3.828	0	40	KHAB	
Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	59852608	JJUAHIBIOYOPTB-UHFFFAOYSA-N	523.596	3.639	0	40	KHAB	
CC(C)[C@]12O[C@H](C[C@@H](O)CC(=O)O)CCN1[C@@](O)(c1ccc(F)cc1)[C@]1(c3ccccc3)O[C@@]21C(=O)Nc1ccccc1	100070363	SKRXFJSNBQVBSO-UWMIPGALSA-N	590.648	3.957	0	40	KHAB	in-vitro
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3F)[C@@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)o1	100290929	PUULSQBPXFGNHO-YADARESESA-N	538.605	3.507	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2ccc3c(c2)OCCO3)cc1OC	100414471	AJGYBXAQGJGYFW-SANMLTNESA-N	567.664	3.956	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	101592535	ZNUNINODJIXIFE-VWDBNSKXSA-N	554.990	3.914	0	40	KHAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccc(OC)c(OC)c1	102252301	DOBVGWJIYCTGLK-NSOVKSMOSA-N	556.663	3.817	0	40	KHAB	
C[C@H](Oc1c(I)cc(Cl)c2cccnc12)C(=O)N1CCN(C(=O)c2ccco2)CC1	102410702	SBDXCVJGMYJQHD-ZDUSSCGKSA-N	539.757	3.838	0	40	KHAB	
O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	103091581	KHMJHYATVMJMRX-UHFFFAOYSA-N	573.071	3.803	0	40	KHAB	
COc1ccc(C(=O)Nc2nnc(CCOCCOCCc3nnc(NC(=O)c4ccc(OC)cc4)s3)s2)cc1	105622250	IWFNOHHFZHUQQD-UHFFFAOYSA-N	584.680	3.730	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCN(CCc4ccccn4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108449478	ZZRVREWLGYNNTC-LJAQVGFWSA-N	643.785	3.837	0	40	KHAB	biogenic
Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1	108887369	BKHKQIPCOZOTFM-UHFFFAOYSA-N	564.085	3.503	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222569659	PUDJGCGGXNOZOM-XMMPIXPASA-N	550.027	3.770	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222650973	QOJFUPBXKUIFME-QFIPXVFZSA-N	509.619	3.843	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223012330	QXYSOSVTMJFLNT-MRXNPFEDSA-N	589.350	3.839	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223054051	YRHYMKVURROSMP-HNNXBMFYSA-N	575.323	3.531	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	223127488	SJOAUWOXADKPSF-NRFANRHFSA-N	517.692	3.616	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223222289	VDGYIJBATHDUQA-LJQANCHMSA-N	552.093	3.949	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223365305	UDEKSNTWDSXHGO-LJQANCHMSA-N	520.866	3.821	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223643025	POVNJFBCZLFJLM-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223897302	NLVNIFWFAKZXPX-FQEVSTJZSA-N	533.666	3.857	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223983756	VSWYYTLEQBVQQW-AREMUKBSSA-N	547.718	3.974	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224220136	UHGHDJALENXCEN-HSZRJFAPSA-N	515.676	3.636	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224419219	RURDFNPEPVVRLS-QFIPXVFZSA-N	542.485	3.906	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224812364	RQYCHHVFLKDWIB-LJQANCHMSA-N	553.100	3.958	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225223550	PDZYKCRLKNFRBG-QZTJIDSGSA-N	512.047	3.886	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225567291	LZICTZCOOZKRPI-FYYLOGMGSA-N	517.692	3.800	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	225689392	IVPQWRTUZHYKNZ-KRWDZBQOSA-N	514.475	3.744	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc1S(=O)(=O)N1CCCCC1	225715119	WNMHFLQUSGQBPW-UHFFFAOYSA-N	525.674	3.628	0	40	KHAB	
CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(-c3csc(NC)n3)ccc2OC)cc1	226086811	MCZGJTKZVNGICO-HNNXBMFYSA-N	504.634	3.955	0	40	KHAB	
O=C1[C@H]2[C@H](C(=O)N1CCc1ccccc1)[C@]1(N[C@H]2[C@H](O)c2ccc(Cl)cc2)C(=O)Nc2c(Cl)cccc21	230039820	DFCLTJVALHSZOT-YQCAGDPDSA-N	536.415	3.690	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2	260954108	WFBXNTVSBLXAAV-LJQANCHMSA-N	547.649	3.577	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260987091	PEEBYLCJESOJDQ-MOPGFXCFSA-N	524.083	3.755	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)CC1	408556597	JRCWIXHKGBATKP-UHFFFAOYSA-N	515.415	3.975	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(Oc2ccccc2)cc1	408623145	DGFZMCDZXBAMGG-QHCPKHFHSA-N	523.611	3.792	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408824347	GVQLUKQCBFOLQS-ZKZBLMLZSA-N	629.529	3.900	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)S(C)(=O)=O)c1	408926792	QRPVMDYUMYLRRR-UHFFFAOYSA-N	598.497	3.672	0	40	KHAB	
COC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC	408930468	XLWSBOZWRUJOTR-LZYBPNLTSA-N	601.191	3.707	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1	408934019	CFXLMCOBBFXBPG-VVOOWDFBSA-N	557.466	3.967	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1	408941718	KCOUJKLSEYYSBI-JCHYSQADSA-N	522.623	3.604	0	40	KHAB	
COC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1I	409103343	GRDNHRQZWWJWNO-LZYBPNLTSA-N	636.155	3.680	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(O)c(OC)c3)C2=O)ccc1Cl	409166650	DMUYCORUFNSJLO-CAOOACKPSA-N	506.920	3.524	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(F)c3)S(C)(=O)=O)cc2)c(C)c1	409169759	ZGIRIOSGUMZNEY-UHFFFAOYSA-N	505.593	3.648	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O)Nc1ccccc1N1CCOCC1	409198318	CHWMXIIDYRYCJL-CPNJWEJPSA-N	502.390	3.961	0	40	KHAB	
O=C(CSc1nc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)NCCOc1ccccc1	409337738	ULIGAKHMHSXVJO-PCNTZYQVSA-N	505.621	3.895	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)cc1	409376902	BSFFPNUXCUDWFG-UHFFFAOYSA-N	516.019	3.877	0	40	KHAB	
COCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H]2CCN(C)C2)Cc2ccccc21	643572526	GUSIBEQKXLYDPZ-RUZDIDTESA-N	527.109	3.896	0	40	KHAB	
O=C(CN1CCCCCCOc2ccccc2N(CC(=O)NCC2CC2)c2cncc(c2)C1=O)NCC1CC1	643585183	RWWQSYVLOWXKDT-UHFFFAOYSA-N	533.673	3.667	0	40	KHAB	
COC(=O)c1cccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cccc(C)c3[nH]c2=O)c1	913558	MQGSLLKDIHGTQU-UHFFFAOYSA-N	520.563	3.743	0	40	KHAB	
O=C(Nc1ccc2c(c1)OCO2)[C@H](Cc1cc(=O)n2cc(Br)ccc2n1)C(=O)c1ccccc1	2651880	ZZRBEUQJLCUNQC-LJQANCHMSA-N	520.339	3.866	0	40	KHAB	
COc1cc([C@H](C(=O)NC(C)(C)C)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	6074398	DIJJPRMKFALSFB-AREMUKBSSA-N	546.628	3.537	0	40	KHAB	
COc1cc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc(OC)c1OC	6074405	DHAINTKUWMNGSP-HHHXNRCGSA-N	575.622	3.875	0	40	KHAB	
CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1	9445184	YCQVMDOBQPDKDA-UHFFFAOYSA-N	524.690	3.787	0	40	KHAB	
CC(C)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1	12481920	CCAPCFJRWHXTAA-QONNDPFASA-N	519.646	3.599	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccncc2)cc1OC	13031137	ZIKJRIHLPPVPCL-HHHXNRCGSA-N	516.602	3.780	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(=O)OC)cc1	13032512	GVHZKHBDOWCEFC-DEOSSOPVSA-N	503.559	3.890	0	40	KHAB	
O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1	16043509	RCJSIWUGWWCPHT-FNZWTVRRSA-N	504.930	3.841	0	40	KHAB	
COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c(F)c1F	105317858	QJYSRIRRRRLILN-UHFFFAOYSA-N	536.507	3.934	0	40	KHAB	
CCCC[Sn](CCCC)(OC(=O)Cn1cc(F)c(=O)[nH]c1=O)O[Sn](CCCC)(CCCC)OC(=O)Cn1cc(F)c(=O)[nH]c1=O	196004155	SNFDPKOFYMSVSV-UHFFFAOYSA-L	856.097	3.553	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(Br)c(Br)c1O	205856694	PZDNBUAXNHECLO-XYOKQWHBSA-N	534.226	3.975	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	222480864	WUBMDWCWOLMFHL-RUZDIDTESA-N	528.074	3.655	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	222897052	LYOKAQSFPHUOQJ-FQEVSTJZSA-N	605.498	3.692	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223113928	HVNUEFVRHSVHEZ-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223257890	VDDIIJDSLUTDMA-FQEVSTJZSA-N	514.475	3.930	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223793708	JREMPTNRWBFIKT-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224046069	GUWZYMVNRDUKFP-RUZDIDTESA-N	501.693	3.836	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224073297	HDUVXMPWWYAENB-OAQYLSRUSA-N	571.671	3.634	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224450858	APKWCXPVERKEOU-OAQYLSRUSA-N	530.474	3.712	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224628424	GQIHCIYYVXJXRG-SANMLTNESA-N	542.746	3.825	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224976935	OQHSWUHAHQWMCM-UODIDJSMSA-N	519.617	3.632	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225112269	FLTUZGOIZVLZTE-QZTJIDSGSA-N	512.047	3.886	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225593235	PQGNLKLJHSZEGX-NDEPHWFRSA-N	551.709	3.936	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225596138	ZVSLLQQUTWZUKG-PGRDOPGGSA-N	554.109	3.845	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)cc1	225706529	QYJMUUTVWNQFBS-IBGZPJMESA-N	538.508	3.568	0	40	KHAB	
COc1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1	226000039	QANMIANHRRRNQU-UHFFFAOYSA-N	536.677	3.986	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)cc1	227141814	OLLJBESIBJWEEF-DYHYNANDSA-N	563.720	3.605	0	40	KHAB	
O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccccc1)CC2=O)NCCN1CCCC1	253402976	PENBADANLVGWJR-CGMADUAPSA-N	530.713	3.704	0	40	KHAB	
Cn1nccc1CCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCCCC2)C1	257301870	SAHOXAXIFATARM-CVDCTZTESA-N	517.468	3.814	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C	260747621	ONSNRZRTHJHORD-GOSISDBHSA-N	513.582	3.722	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260873135	BELNFLZPXGZANE-UGKGYDQZSA-N	521.655	3.631	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	261031531	XFVKHZVLUKUQAE-MOPGFXCFSA-N	538.508	3.856	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1	408588619	DLHUDIGMHWTNSO-IBGZPJMESA-N	525.593	3.772	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(C)cc1	408618829	GZPPYVVRKGLUFB-UHFFFAOYSA-N	504.605	3.761	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408758748	QHGNHRCXKHFJCW-LRUGRNCASA-N	586.666	3.970	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)OCC)c(OCC)c3)c2=O)=N1	408868189	MTWLGYCRTBZJGV-KOBOZNMDSA-N	638.739	3.936	0	40	KHAB	
CCOC(=O)Cn1cc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)c2ccccc21	408945242	NJDLQIYJDQOOPV-FVTDTAELSA-N	580.062	3.588	0	40	KHAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n21	409022718	QEZWKSZPDMOXBX-LNEOCIKXSA-N	623.529	3.949	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(=O)(=O)c1ccc(C)cc1	409257156	REJPOYQVVZITGY-UHFFFAOYSA-N	537.638	3.700	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1C	409358870	MLQUMTYTIVTZKM-UHFFFAOYSA-N	539.374	3.528	0	40	KHAB	
CCc1nccn1CCCOc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(F)cc3)C2)cc1OC	585279927	HQEHGNSDISALTD-PMERELPUSA-N	554.663	3.537	0	40	KHAB	
O=C(COc1ccc(Br)cc1)Nc1nonc1NC(=O)COc1ccc(Br)cc1	677048	NPMYTTKLQNARQP-UHFFFAOYSA-N	526.141	3.630	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC3CCCCC3)c3ccco3)n2)o1	888378	OYKZZYVGZGTNER-AREMUKBSSA-N	546.584	3.829	0	40	KHAB	
CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OC)=C(C)N=3)c2ccccc21	2059909	CPVMCUKYPPSAOT-RKKARLDVSA-N	522.026	3.579	0	40	KHAB	
Cc1c(CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12	2113821	NUIUPKVBMXZLLO-DEOSSOPVSA-N	504.539	3.707	0	40	KHAB	biogenic
CC(C)[C@H](NC(=O)[C@@H](CCCCN)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)O	5706723	QOERQYGLLGWDIN-PKTZIBPZSA-N	513.591	3.685	0	40	KHAB	
O=c1nc([C@H]2CCCN(S(=O)(=O)c3cccc4ccccc34)C2)[nH]c2c1nnn2Cc1cccc(Cl)c1	6161846	FIIAOWJVEZUBHK-IBGZPJMESA-N	535.029	3.938	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)CC2(CC3=Nc4ccccc4S(=O)(=O)N3)CCCC2)cc1	9529619	XSRQHVUWEZYUQO-UHFFFAOYSA-N	527.599	3.708	0	40	KHAB	
COc1ccc([C@@H]2SCC(=O)N2CCN2C(=O)CS[C@H]2c2ccc(OC)c(OC)c2)cc1OC	9972409	CGOPAQHZDPCHLF-ZEQRLZLVSA-N	504.630	3.569	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1	10364898	VSZZVEQMEHVENQ-UHFFFAOYSA-N	516.547	3.848	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21	12479858	YFNOCLYEZVYMIA-CUNXSJBXSA-N	501.562	3.636	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccco1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21	12482119	LONNFORFPOPEAA-DFBJGRDBSA-N	507.978	3.743	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)c1	12483462	SPFGISNTHHXJFY-KCWPFWIISA-N	517.561	3.649	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)ccc2[nH]c1=O	13495159	BRNWREJUEGHKPD-XMMPIXPASA-N	504.591	3.548	0	40	KHAB	
CCCCCN(C(=O)CCC(=O)OCc1ccccc1C(F)(F)F)c1c(N)n(CCCC)c(=O)[nH]c1=O	15934740	FVUKOFXKNDQQEI-UHFFFAOYSA-N	526.556	3.985	0	40	KHAB	
CCN(CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1)S(=O)(=O)c1ccc(Br)cc1	16678291	MPMJPKLRCMTLDT-UHFFFAOYSA-N	514.873	3.770	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4)CC3)cc2c1	19941364	KHLTTXNPECXZQH-MHZLTWQESA-N	509.589	3.922	0	40	KHAB	
COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)c(OC)c1	20006314	YSYJJUFSPYMKOL-OAQYLSRUSA-N	504.992	3.894	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@H]3C)c(=O)n2[C@@H]1c1ccc(OC)cc1	27025010	KKEHCKGDQSJITJ-DKKRCLKQSA-N	502.592	3.623	0	40	KHAB	
CCOC(=O)CCc1c(C)c2ccc(OCC(=O)N3Cc4[nH]c5ccccc5c4C[C@@H]3C(=O)OC)c(C)c2oc1=O	70701486	PCSOPWRCCLWNKV-RUZDIDTESA-N	560.603	3.892	0	40	KHAB	biogenic
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4)c3)CC2)cc1	100086176	KCOZIMJALAALIT-UHFFFAOYSA-N	548.086	3.904	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(Br)cc3)cc2)nn1	100555413	ZISNUAKEHXQJLF-UUILKARUSA-N	548.444	3.575	0	40	KHAB	
O=C(COC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br	102601556	GEOUUPNOSHYIDH-NRFANRHFSA-N	536.338	3.868	0	40	KHAB	
COc1ccc(Cl)cc1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)n1C	105969007	KSEQECBCMLKOBX-UXBLZVDNSA-N	532.022	3.555	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222437694	JDIOPVJMXNYQAK-JOCHJYFZSA-N	512.047	3.886	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	222925878	MZYJUFXKDQLZFZ-SANMLTNESA-N	523.655	3.834	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222976787	GWVDJVVGWQSOHR-HSZRJFAPSA-N	565.692	3.987	0	40	KHAB	
O=C(NCCO)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223385226	GAQNCRWRHMWELV-LJAQVGFWSA-N	584.138	3.936	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223971899	WGXLWTRBSBFCFU-LJQANCHMSA-N	568.534	3.947	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	223971955	GTCNZEOVXDXPPS-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224733140	WECPFSVVAGDMPU-LJQANCHMSA-N	596.544	3.708	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224750222	COGHQBRPMVEHTK-LJQANCHMSA-N	565.534	3.538	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225457020	UFCMXTALZQFXFJ-IBGZPJMESA-N	604.523	3.825	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225666143	VYGVGMLXWUVRQE-QGZVFWFLSA-N	605.926	3.900	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	226026272	IDHBTMRCOVGHIC-DEOSSOPVSA-N	573.465	3.916	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260748795	CDHYACROHAOYNI-MRXNPFEDSA-N	528.046	3.586	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)CC1	408528815	HFTNINKOZSTELD-KRWDZBQOSA-N	512.459	3.752	0	40	KHAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3cccc(Cl)c3)c2)cc(C(=O)OC)c1	408588769	YNIQQXJWEXNMKI-UHFFFAOYSA-N	532.958	3.975	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(C)ccc1OC	408618812	GAPUWOOJEBRLLG-UHFFFAOYSA-N	528.583	3.641	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccc(F)c(F)c1	408679053	HWJZKQLOVKKOBA-UHFFFAOYSA-N	529.974	3.824	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC	408778564	HGWJSILDMXFBDI-OGEXXFCLSA-N	613.692	3.833	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC(=O)OC)c(OCC)c4)c(=O)n32)cc1OCC	408943745	LZFMNZKSGMUANB-ZFWDJNJRSA-N	675.554	3.529	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)ccc1OC	409100192	SXWNGHWSCWJCNC-ASSGYOTOSA-N	535.666	3.520	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c2=O)=N1	409113443	IFNCZZIPDXENFZ-KXNAUXDSSA-N	596.503	3.696	0	40	KHAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NC[C@H]4CCCO4)c4ccccc34)NC2=S)cc1	409141091	UDJGGHVGPGYYQA-VLDJDNEVSA-N	504.612	3.597	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(F)cc1	409142959	SIEDJRWEJFSTLU-ZXYOZABUSA-N	553.615	3.811	0	40	KHAB	
CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(I)c(OC)c(OC)c2)C1=O	409205461	NCSCVPAZBIIJTM-NTEUORMPSA-N	505.330	3.688	0	40	KHAB	
CC(=O)OC(C)(C)CCC(=O)[C@@](C)(O)[C@@H]1[C@@H](O)C[C@]2(C)[C@H]3CC=C4[C@H](C[C@@H](O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C	584578907	QZJJDOYZVRUEDY-CPCSTXQPSA-N	560.728	3.723	0	40	KHAB	
Cc1cccc(OCCNC(=O)[C@@H]2CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)COc3ccccc3C(=O)N2)c1C	643579065	RPROKJJDJHEMIY-MYKRZTLLSA-N	608.780	3.784	0	40	KHAB	
O=C(NC1CCCCC1)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	901204	GKTZMVSMHMDNNR-AREMUKBSSA-N	501.543	3.976	0	40	KHAB	
COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)o2)cc1	931316	UDIWQCRVEBZWKU-UHFFFAOYSA-N	516.645	3.820	0	40	KHAB	
COc1ccc(NC(=O)[C@H](CCSC)NC(N)=O)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1	6093274	IVXLPFMJEKETFC-HNNXBMFYSA-N	521.448	3.531	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F	12483179	OJYUZZFUJRACPA-DWXRJYCRSA-N	505.525	3.779	0	40	KHAB	
C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1	12528640	YQSHDTRQQXGNMY-GOSISDBHSA-N	508.040	3.757	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCC(C)C)c1ccc(OCC)c(OC)c1	13030687	UTJJGAQQGIGYQA-MUUNZHRXSA-N	539.677	3.997	0	40	KHAB	
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1	13114499	KZJFLOGTEODDJQ-UHFFFAOYSA-N	517.667	3.625	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C(C)=O)cc2)cc1OC	17376704	WYHFMKDJVTVEAV-NEKDWFFYSA-N	579.675	3.767	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1	22247901	MZHFVERSWNGVSV-CYFREDJKSA-N	512.628	3.870	0	40	KHAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1	59838222	GSLWPKCMSLFXFP-AREMUKBSSA-N	576.140	3.721	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3OC)CC2)cc1Cl	59929535	OKXJISFKHQCIJS-QHCPKHFHSA-N	544.073	3.596	0	40	KHAB	
O=C(c1ccc2c(c1)OCO2)N(C(=O)c1ccc2c(c1)OCO2)c1ccc(I)cn1	97945242	HYSKVEJPDSMRFX-UHFFFAOYSA-N	516.247	3.631	0	40	KHAB	
CCCn1c(SCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)nc2ccccc2c1=O	97979630	RVOYWDPZOUWLBV-ZHZULCJRSA-N	526.615	3.890	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2cc(NC(=S)NC(=O)C3CC3)ccc2OC)cc1Br	97982367	FELGGVCHETUPMF-UHFFFAOYSA-N	528.450	3.880	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	100093644	UNFHANOXFBWHIV-QGZVFWFLSA-N	542.485	3.940	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1	100094342	OYJSEEPZVFFGHE-INIZCTEOSA-N	543.425	3.747	0	40	KHAB	
CCN(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1ccc(Br)cc1	100111282	DNJALVVFPRPGFO-UHFFFAOYSA-N	534.398	3.827	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1	100294787	NVAKMGYWCHWUIB-OUQHYPROSA-N	548.061	3.627	0	40	KHAB	
COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(c6ccc(F)cc6)C(=O)[C@H]45)[C@@H]32)ccc1O	100922739	PSDSREDZYQAEKL-FOWKPUQNSA-N	524.595	3.968	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)S/C(=C\c4ccc(Cl)cc4)C3=O)cc2)nn1	101001890	BLWWCWWHXJCONX-PDGQHHTCSA-N	560.013	3.614	0	40	KHAB	
Cc1cc(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)ccc1Br	101354048	TUZDAGRSUCCLAT-UHFFFAOYSA-N	553.413	3.678	0	40	KHAB	
O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1	101457610	QHTMDWUEFPKFAX-GRGXKFILSA-N	512.050	3.503	0	40	KHAB	
O=C1O[C@H]([C@H]2OC(=O)C(=O)[C@H]2C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C(=O)c2ccc(Cl)c(Cl)c2)C1=O	104247767	YLTPVNGTESBFME-NSMLZSOPSA-N	544.126	3.587	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(I)o3)c(=O)n2[C@H]1c1ccc(F)cc1	164850340	VAAGRBKMRRYZOD-FVLHSZHDSA-N	617.234	3.898	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222370850	NYNNQELYDKGKBI-OAHLLOKOSA-N	519.973	3.597	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	222516135	VHDGHCPAFJUJRK-GOSISDBHSA-N	518.010	3.838	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)COc4ccc(S(=O)(=O)N5CCCC5)cc4)cc32)cc1	222639232	UYNFWXMEVFTYMW-UHFFFAOYSA-N	535.622	3.700	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)cc2)c1	222689307	KXXANQFIPBFJER-UHFFFAOYSA-N	531.656	3.680	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223306058	ZOSKWFAQAMUXFM-JOCHJYFZSA-N	513.660	3.642	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223345960	FQDNGMNWVARORS-QFIPXVFZSA-N	566.120	3.989	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223806146	HNEWAGSXPTTZED-QFIPXVFZSA-N	552.093	3.601	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223822298	YQJMPYBMBBDBIK-GOSISDBHSA-N	532.062	3.741	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223848150	OJLVCUIODVKAJK-QGZVFWFLSA-N	514.475	3.930	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224108492	LAAQKTLXXJMYAV-QFIPXVFZSA-N	557.713	3.523	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224618488	DSGMCHDYAAKRPZ-QHCPKHFHSA-N	538.110	3.881	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	224934977	CFINVJPXEBKPKH-RUZDIDTESA-N	517.692	3.821	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225730078	UYMPTKNJFXZXHB-JOCHJYFZSA-N	585.508	3.698	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)Cc2ccccc2)cc1C	226061054	FPNXWAQVCXQEGQ-SANMLTNESA-N	538.622	3.552	0	40	KHAB	
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@H]1O	255897353	JLPDBLFIVFSOCC-RZFBQXDHSA-N	576.727	3.681	0	40	KHAB	biogenic,in-vitro
CC(=O)Nc1ccc(NC(=O)CN2CCC[C@@]3(C2)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](CC(C)C)CO3)cc1	257312616	UOUMRQVFFDIJQR-LITSAYRRSA-N	556.729	3.862	0	40	KHAB	
CCS(=O)(=O)N1CCC[C@H](C(=O)N2CCS/C2=C/c2csc(Nc3ccc(OC)cc3)n2)C1	260658754	CZIPPZLOITUMRP-UOEVCUDDSA-N	508.691	3.831	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260776182	JKEGJPKADMCAIH-LJQANCHMSA-N	536.094	3.899	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260887876	KOCSJSNEMRADSV-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	301054316	LEMYAXKYCOBYOJ-TWLYJRCRSA-N	849.927	3.830	0	40	KHAB	biogenic
CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1	408581337	SKJXIYCWAXOUNW-CVDCTZTESA-N	558.473	3.986	0	40	KHAB	
COC(=O)c1cc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc(C(=O)OC)c1	408584312	NZXIBVVDNOXHOI-JOCHJYFZSA-N	575.437	3.551	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408767935	HFLCAZNKTGFMHR-VPVLBGOXSA-N	617.518	3.985	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408830661	SKLXEEKPEYCHJS-JKALPCAWSA-N	550.942	3.919	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)c(OC)c(OCC)c4)c(=O)n32)cc1OCC	408933632	BQCUUQCZOBCRME-NXAROGRYSA-N	617.518	3.985	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(C(F)(F)F)cc4)c(=O)n32)cc1OCC	408956779	ZPSXPTYUUZTFCC-BYUJNSPJSA-N	532.540	3.834	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409084983	YBMMWKVCZFGYDA-PZDOZLBDSA-N	543.439	3.578	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(C)n4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409143819	IJEVOECIYYUTMG-BLJGQIRFSA-N	592.699	3.967	0	40	KHAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)cc1OC	409207526	VYZFDKNIQYYHDJ-UHFFFAOYSA-N	504.992	3.896	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1OC(F)F	409340850	BBASAQGXXBLLMI-MOSHPQCFSA-N	519.526	3.808	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccccc1Br)c1ccccc1	409371619	XNEXMTQBJJHDSQ-UXHICEINSA-N	512.312	3.923	0	40	KHAB	
COc1ccc(C(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)cn1	585282821	BAVJZXCROXIKIJ-MUUNZHRXSA-N	507.562	3.568	0	40	KHAB	
CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(Cl)cc2)CN(C(=O)CCc2cnn(C)c2)CCO1	585287072	SFFRCEUOXURBMI-MUUNZHRXSA-N	525.049	3.731	0	40	KHAB	
COc1cc2c(cc1O)CCN[C@]21CS[C@H]2C3=C4c5c(cc(C)c(OC)c5O)C[C@@H]([C@H](O)N3[C@@H](COC1=O)c1c3c(c(C)c(OC(C)=O)c12)OCO3)N4C	1560408821	ZNOPUXQAASETHE-BNEQNNDSSA-N	759.834	3.672	0	40	KHAB	
CC(C)[C@@H]1Cc2c(sc3nc(S[C@@H](C)C(=O)N4CCOCC4)n(Cc4ccccc4)c(=O)c23)CO1	1239978	UOFDCGQSHZZYST-PXNSSMCTSA-N	513.685	3.943	0	40	KHAB	
COc1cccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5ccc(C(C)(C)C)cc5)c4[nH]3)CC2)c1	1324750	QNAMPGQOCAERJB-UHFFFAOYSA-N	500.603	3.889	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@@H](C)C2	1917166	UDZNQHUOFSQHNN-IVZQSRNASA-N	526.611	3.852	0	40	KHAB	
CC(=O)O[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	4429809	GCZABPLTDYVJMP-GOIZPCHYSA-N	504.491	3.583	0	40	KHAB	
CCc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@H](C)C(=O)OCC(=O)Nc1ccccc1CC)C2=O	6166165	WESNZQLLQVHDIK-LJQANCHMSA-N	585.613	3.773	0	40	KHAB	
COC(=O)c1ccc(OC)c(CN2C(=O)N(c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c1	9319408	PGRPWGXFVMLYSZ-UHFFFAOYSA-N	512.540	3.835	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3c4ccc(F)cc4CC[C@@H]3C)cc2c1	12469768	RINJTUOWZKOHEE-WZSOFCAESA-N	504.566	3.772	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)cc1	12481446	UFNMMJZNCYDJCE-IDISGSTGSA-N	501.562	3.949	0	40	KHAB	
O=C(OCc1nc(-c2cccc(Cl)c2)no1)c1cc(S(=O)(=O)NC2CC2)ccc1Br	12616507	KJLSNMARFUSZFM-UHFFFAOYSA-N	512.769	3.950	0	40	KHAB	
Cc1c(NC(=O)[C@H](C)OC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c(=O)n(-c2ccccc2)n1C	13128448	ZLSYBAUTBOTJIZ-FQEVSTJZSA-N	522.565	3.916	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(C)(=O)=O)c1	20060966	HLDGQABNIVPIPH-UHFFFAOYSA-N	507.461	3.826	0	40	KHAB	
O=S(=O)(Nc1ccccc1Cl)c1ccc2c(c1)oc(=S)n2CN1CCN(c2ncccn2)CC1	33661643	BGGFWAXGLWZYBA-UHFFFAOYSA-N	517.036	3.988	0	40	KHAB	
O=C(NCCCN1CCc2ccccc21)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	44846325	NHGBDEGPBYJBSN-UHFFFAOYSA-N	520.493	3.560	0	40	KHAB	
O=C(COC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2)Nc1cc2[nH]c(=O)[nH]c2cc1Br	97981037	ZIHRKKZDVWXOBU-NSCUHMNNSA-N	522.739	3.629	0	40	KHAB	
CCCCCC(=O)NC(=S)Nc1c(I)cc(I)cc1C(=O)O	100007523	UCGNRJIDYQWPEF-UHFFFAOYSA-N	546.168	3.987	0	40	KHAB	
C[C@@H](c1nc(N2CCOCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	100036375	FLPKLXLHMFZIIM-SFHVURJKSA-N	535.592	3.553	0	40	KHAB	
CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)[C@@H](C(=O)NC[C@@H]1CCCO1)c1sccc1C)OCO2	100335953	VQDYULPGHARSDC-UZTOHYMASA-N	575.647	3.802	0	40	KHAB	
CCc1ccccc1N(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1	100341563	PPIJUFBAHYZAGU-LXFBAYGMSA-N	579.650	3.602	0	40	KHAB	
O=C1[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1	101091412	BMCKFOUFCLGLHJ-BZDHPDOMSA-N	520.305	3.899	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(I)cc2)c1	103114623	PWNCQPAGYVRPML-UHFFFAOYSA-N	566.373	3.896	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cccc(Br)c1	138042481	AORIUKDWCBCFFT-AFHVAHMMSA-N	573.465	3.587	0	40	KHAB	
O=C(NCc1ccc(CN2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	139864590	JPZDNLAZGRXOEH-UHFFFAOYSA-N	534.520	3.903	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	163657035	XDLHQXWLGDVOCJ-LYFUXTGPSA-N	732.334	3.730	0	40	KHAB	
COc1cc(/C=C(\C(=O)Nc2ccccc2)C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc2c1OCO2	215731425	QBIGAASGKQAVHP-PCLIKHOPSA-N	527.577	3.997	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222819231	UWVPIPWULVHDJX-DEOSSOPVSA-N	606.528	3.917	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1	222830448	VGVUUOJOVWZEMF-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223126602	ICQVAMUCOITHSS-NRFANRHFSA-N	509.672	3.835	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCOc2cccc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223777459	FMVSMXNUMSXQAJ-UHFFFAOYSA-N	528.627	3.801	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	223882414	PGQZSOHXKJPEDZ-NRFANRHFSA-N	505.656	3.932	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	224099019	GBFAYYHUFYIGJU-VWLOTQADSA-N	553.681	3.843	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	224118307	QFVGSSHVBSTANZ-SANMLTNESA-N	541.645	3.973	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224343927	YTDSKWKMSWRPBU-HHHXNRCGSA-N	585.698	3.775	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	224568559	HVFBDUZQTHLVRY-QHCPKHFHSA-N	517.692	3.739	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224952190	JYIZVEYNVWUZME-JOCHJYFZSA-N	508.084	3.728	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	224966492	QLRVUWSPNUOXKX-RUZDIDTESA-N	501.693	3.855	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225160468	MWSWQAVBAWMZOC-DEOSSOPVSA-N	545.702	3.646	0	40	KHAB	
COc1cc(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c(OC)cc1Cl	225383060	AOXJHQPYZVOCDX-UHFFFAOYSA-N	529.065	3.906	0	40	KHAB	
COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CN(Cc4ccc(F)cc4)Cc4ccc(F)cc4)[C@@H](O)[C@H]3O2)cc1	225512712	KWUVFMNKFQNSJG-AXMRGSGCSA-N	552.618	3.968	0	40	KHAB	biogenic,in-vitro
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	225601777	SRZWCWDZMCCKSY-INIZCTEOSA-N	560.500	3.719	0	40	KHAB	
CCC[C@H](C)C[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O	257372302	CFOIYOQEQJFMGC-AHCFUJHNSA-N	705.839	3.593	0	40	KHAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)c2ccccc2)cc1	260866419	JDCAGRZAHHIEPZ-OAQYLSRUSA-N	541.645	3.972	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C	260875663	GUEXPTWVJBGQQL-LJQANCHMSA-N	538.508	3.713	0	40	KHAB	
O=C(O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)C1=O	408593028	OFFHYEJKNYBYCW-VIZOYTHASA-N	528.128	3.907	0	40	KHAB	
CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n21	409012919	JEYFHNAPTHHZQU-MKWGYRPRSA-N	531.634	3.695	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(C)cc1	409025981	CPAJCFZYRGIFHD-UHFFFAOYSA-N	551.665	3.662	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)sc2c1CCCC2	409133924	RBNWUIKWQBPBFE-HSZRJFAPSA-N	617.771	3.506	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409170935	YEBFWKRYONFTAN-XCQFLATRSA-N	656.736	3.649	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409269546	CMSUBYMIHBNZQY-ZBXXMNEPSA-N	578.672	3.658	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(Br)cc2)ccc1OC(C)=O	409369877	GUOYDMWJZIBCTO-FTJBHMTQSA-N	688.436	3.791	0	40	KHAB	
CC[C@@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1I	409399952	MGLABBQNNJGYED-YUSFRKCESA-N	524.311	3.941	0	40	KHAB	
COc1cc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCn1ccnc1C	585274043	UVERAIMPZCWMJR-AREMUKBSSA-N	502.011	3.575	0	40	KHAB	
CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)c2cnc(C3CC3)nc2)CCO1	585284066	GXDROGGVEIRUGV-GDLZYMKVSA-N	518.589	3.832	0	40	KHAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CC(=O)N(Cc2ccccc2)CC1=O	643570532	IOFLQNLQMVUHQU-NDEPHWFRSA-N	602.707	3.678	0	40	KHAB	
CNC(=O)C12CCCCN(C(=O)CCc3ccccc3OC)CCOc3ccccc3C(=O)N(CC1)CC2	643574165	GKQFENWJBISKQI-UHFFFAOYSA-N	521.658	3.688	0	40	KHAB	
CCN(C(=O)CN1CCC2(CC=CC[C@@H]3COCC[C@@H]3NC(=O)[C@H](CC(C)C)NC2=O)CC1)c1cccc(C)c1	2037879164	BTUPLCSSKSILJV-PKXQUSJVSA-N	552.760	3.832	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cccc(OC)c1)C(C(=O)OCC)=C(c1ccccc1)N=2	2173863	HFYNWXBZIUUUDL-GELNIQQISA-N	598.677	3.886	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1	6631477	BHWJVLRUYDEOOB-OAQYLSRUSA-N	525.631	3.534	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	12479882	PUAPXHFHBARXEZ-HOFKKMOUSA-N	501.562	3.636	0	40	KHAB	
CCc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(C)C)N[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	13733560	VOELJKCDRMENIV-ZGQJUUMOSA-N	504.590	3.939	0	40	KHAB	
O=C([C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)N1CCN(c2ccc(F)cc2)CC1	26113676	FHLZUJZQVGSUTF-DEOSSOPVSA-N	515.994	3.784	0	40	KHAB	
COc1ccc(CCNC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	59651213	DQAHSRIMYQPKCY-UHFFFAOYSA-N	549.045	3.929	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1	60060777	LPWAORILAPJFIL-UHFFFAOYSA-N	543.667	3.698	0	40	KHAB	
Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(NC4=NS(=O)(=O)c5ccccc54)cc3)CC2)c(C)c1C	97982582	PZLIPYVQWQMDTB-UHFFFAOYSA-N	580.732	3.936	0	40	KHAB	
COc1ccc(CCN(Cc2ccccc2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC	100339344	LXGARKWUADKTAK-UHFFFAOYSA-N	544.695	3.922	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cc(OC)c(OC)c(OC)c1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	100355663	PEEAVRXOWKLTDB-RXFWQSSRSA-N	553.660	3.511	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1	103034290	XWJLVSLHKJWBCS-RTBURBONSA-N	589.692	3.555	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105496892	PFJGUGWTZOZIFE-WQLLJXGDSA-N	593.883	3.937	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	106351618	NWPWFPUDYSILFN-SFHVURJKSA-N	524.430	3.808	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	150633994	XDHMDUMQWRVQMO-RQLGBQGVSA-N	634.492	3.904	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222623234	IZAMELUCZCGTEG-NRFANRHFSA-N	542.471	3.686	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222706584	NOESCTLKZQRDCC-ZDUSSCGKSA-N	598.290	3.527	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	223025554	HDFUMGHNGLPJAJ-LJQANCHMSA-N	538.508	3.857	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223032482	BGKZZDWVSJDYGL-FQEVSTJZSA-N	534.000	3.987	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223133986	LUBHFGTVCOLOGK-RBUKOAKNSA-N	509.619	3.843	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223298732	NJJPWBDARSEJLJ-RIPKLYFCSA-N	515.654	3.883	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223427284	YYWUJFKCHHABKH-MHZLTWQESA-N	539.673	3.985	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223430143	PMVPBQNUUDDOCX-RUZDIDTESA-N	637.515	3.973	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224004067	KCTPDUQDNBTFGS-QHCPKHFHSA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224389388	UWNNAXDEIBVDJQ-DEOSSOPVSA-N	521.655	3.714	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(I)cc1	224511118	WCWRNWZNVSVAIE-SFHVURJKSA-N	508.400	3.902	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224826496	XFJNLQKUENHWHN-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225399346	QNYHSRPZKZEEGH-IAGOWNOFSA-N	528.046	3.586	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	225433059	SMFNNPVNPZHFSU-FCHUYYIVSA-N	501.693	3.951	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	225681814	RXGICBMIHCNCIT-HXUWFJFHSA-N	505.656	3.905	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225708560	YAIYXHVQRJVXTA-YWZLYKJASA-N	540.469	3.860	0	40	KHAB	
Cc1cc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)ccc1Br	260777065	YKYMQCOAMMPDSO-LJQANCHMSA-N	538.508	3.508	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260847151	CQKBYZOAAUVHPC-LJQANCHMSA-N	568.534	3.946	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	261005631	SMQPLNUTDYGGAL-MBSDFSHPSA-N	524.083	3.837	0	40	KHAB	
CCCCC[C@H](O)/C=C/[C@H]1O[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	299817154	HUDAMYXUDLGXNK-BRYRMHQASA-N	680.953	3.813	0	40	KHAB	in-vitro
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccnc3)S(=O)(=O)c3ccccc3)cc2)c1	408926677	VXBKBPMFRTYRLW-UHFFFAOYSA-N	582.660	3.734	0	40	KHAB	
COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1OC	408983785	COQZZLVUECKFSW-PBMMVTTKSA-N	511.603	3.891	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC	408988313	QKRLJXBKXVPTDE-GELNIQQISA-N	598.677	3.886	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409029435	AXYBXXNGRYSPMJ-AMXTYKKZSA-N	675.554	3.829	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c2=O)=N1	409151986	INLROMWCMYBGKH-FJSZTYFPSA-N	589.714	3.588	0	40	KHAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3F)cc2)cc1OC	409198277	BLHUHOLDLHKSHU-UHFFFAOYSA-N	506.527	3.521	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)Nc1ccc(I)cc1	409345724	JFKNGTRYTJNTAS-LZYBPNLTSA-N	508.293	3.695	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)cc1OC	409408402	CICZTFJQNKBJOH-UHFFFAOYSA-N	513.591	3.630	0	40	KHAB	
CC(=O)N1CCC(NC(=O)CCN(Cc2ccccc2)S(=O)(=O)c2c(Cl)cccc2Cl)CC1	514390325	GBSKPZGMTRXYCQ-UHFFFAOYSA-N	512.459	3.702	0	40	KHAB	
COc1cc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCCn1cccn1	585278807	AEMOMAUQDKJRDZ-SANMLTNESA-N	502.011	3.657	0	40	KHAB	
CC[C@H](C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@H]4[C@H](OC(C)=O)O[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C	1848349818	MQVVFSSMYRIHJE-KTOATYFJSA-N	833.928	3.672	0	40	KHAB	
Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)c2c(O)ncc3c2CCCC3)CC1	2037884075	SFFPFLQPXORDRI-UHFFFAOYSA-N	548.684	3.696	0	40	KHAB	
O=C1N[C@H]2CCN(C(=O)COc3ccc(Cl)cc3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037957015	KQWWMZDKZCSSAY-FQLPYIGMSA-N	580.125	3.926	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1OC	886143	VDGCJSBOPJLFGC-NDEPHWFRSA-N	588.621	3.555	0	40	KHAB	
Cc1cccc(-n2c(=O)c3c4c(sc3n3c(S[C@@H](C)C(=O)N5CCOCC5)nnc23)CO[C@H](C(C)C)C4)c1	1293729	FYSPFWHXRUODTM-PXNSSMCTSA-N	553.710	3.840	0	40	KHAB	
COc1cc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc(OC)c1OC	6074807	DHAINTKUWMNGSP-MHZLTWQESA-N	575.622	3.875	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccco1)Cc1cccs1)OCO3	6445876	DMOWNKQKVMOXNV-DFBJGRDBSA-N	546.609	3.869	0	40	KHAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1	6631959	KTKKTYLFACXULQ-PIIWDFAUSA-N	578.695	3.934	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)cc1	12482735	YWYVOSJDERBJPH-HFZDXXHNSA-N	519.627	3.567	0	40	KHAB	
CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN(C[C@H]3CCCO3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21	12877585	MURJECYAIWICQH-LRRQVMFVSA-N	503.599	3.786	0	40	KHAB	biogenic
CSCC[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	12906100	QWJDJIFACQGVNB-SFHVURJKSA-N	500.974	3.954	0	40	KHAB	
COc1ccc(/C=C/C(=O)N[C@@H](CCSC)C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1	16043952	HZUFNQYNABJFLH-ITMPFJHPSA-N	524.683	3.971	0	40	KHAB	
O=S(=O)(c1ccc(Cl)cc1)N(c1cccc(-n2cnnn2)c1)S(=O)(=O)c1ccc(Cl)cc1	17043971	XKAJFURJHWBBRM-UHFFFAOYSA-N	510.384	3.553	0	40	KHAB	
Cc1cc(C)c2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2c1	20079659	MQDGFHGSIKLMML-NEKDWFFYSA-N	527.673	3.839	0	40	KHAB	
O=C(c1ccccc1Br)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1	21102250	JQRFZWOWXMIQQU-UHFFFAOYSA-N	510.417	3.539	0	40	KHAB	
C[C@@H](NC(=O)CN(c1ccccc1Oc1ccccc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	22427703	KCAWXDYAWIHPHI-GOSISDBHSA-N	502.614	3.526	0	40	KHAB	
CCOc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)N[C@@H](C)C(=O)O)S2)cc1	28155825	UFPFQJKZKGHBMR-WQTXXOFMSA-N	508.600	3.522	0	40	KHAB	
O[C@H](COc1ccc(OC[C@H](O)CN2CCN(C/C=C/c3ccccc3)CC2)cc1)CN1CCN(C/C=C/c2ccccc2)CC1	33354826	SEGWBOXPYGSJHJ-CWWYZCGHSA-N	626.842	3.828	0	40	KHAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	60028514	MDCBYEZXONFROK-UHFFFAOYSA-N	558.041	3.765	0	40	KHAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)Oc2ccc(Cl)cc21	60028708	JEHFUCKYLGQTSR-NRFANRHFSA-N	556.449	3.960	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4c(Cl)cccc4s3)cc2)CC1	60209421	GYZNTAWTMHFACT-UHFFFAOYSA-N	580.132	3.621	0	40	KHAB	
CCOc1cc(C(=O)Nc2nnc(SCC(=O)Nc3nnc(C)s3)s2)cc(OCC)c1OCC	97961379	MLRNEJVIRNKNLX-UHFFFAOYSA-N	524.650	3.877	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)c2oc3cc4c(C)c(C(=O)N5CCN(C(=O)OCC)CC5)oc4cc3c2C)CC1	98008036	DGKKOPNGONRMDM-UHFFFAOYSA-N	554.600	3.624	0	40	KHAB	
CCOC(=O)COc1ccc([C@@H]2C(C(=O)OCC)=C(C)N[C@@H]3S/C(=C\c4ccc5c(c4)OCO5)C(=O)N32)cc1OC	100305053	XKCBZWPJVIJMKF-LSCAXJGFSA-N	582.631	3.747	0	40	KHAB	
CC[C@H](c1nnnn1Cc1ccc(OC)cc1)N(CCCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O	100371284	YEEHIGKUNFDJSD-GDLZYMKVSA-N	559.715	3.864	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)cc2)cc1OC	100626426	NQHVEKJRSNLPSS-MUAVYFROSA-N	543.624	3.827	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2ccc(OCc4ccccc4)cc2)c2sc(=O)[nH]c2S[C@H]31	100922115	BBDDYYAZHPSNEG-AXLYHZPRSA-N	548.642	3.573	0	40	KHAB	
COc1ccc(S(=O)(=O)NCCc2cn(S(=O)(=O)c3ccc(OC)c(F)c3)c3ccccc23)cc1F	102454372	MNDDCPCWBNMZHR-UHFFFAOYSA-N	536.578	3.695	0	40	KHAB	
CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1	103137322	OQXXFTMUJOAFFP-UHFFFAOYSA-N	552.671	3.712	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(F)cc1	111469622	MTPMYUSRLFTANC-OFCKJYIJSA-N	528.561	3.803	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	222561656	IEMCHZPHVFEAKW-VWLOTQADSA-N	546.064	3.940	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3c4ccc(Br)cc4C[C@@H]3C)C2)cc1OC	222571374	XLTPZWDKETXROO-JKSUJKDBSA-N	523.449	3.845	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccccc2)C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1OC	222735600	MMUVQYIHBUIBHE-QHCPKHFHSA-N	593.746	3.853	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	223470606	IEAXHNDEZQRORR-HHHXNRCGSA-N	537.682	3.795	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	223471299	YTKFIBLXYDBRHU-AREMUKBSSA-N	567.708	3.803	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223573533	SENVQULKGREPFL-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224263031	OWSLLKHEERJERQ-HSZRJFAPSA-N	515.676	3.636	0	40	KHAB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224334507	IRILFDAPJCGBIM-JOCHJYFZSA-N	578.540	3.518	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224381232	NPFORUHXORKFHW-VWLOTQADSA-N	533.666	3.857	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2cccc(C)c2)cc1	224545226	QKGRQLBZXPUFOF-UHFFFAOYSA-N	507.656	3.647	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	224577763	VJFNQRFRLKLZBB-MHZLTWQESA-N	571.671	3.982	0	40	KHAB	
COc1ccc(OC)c(N(Cc2ccc(C(=O)NCc3ccc(OC)c(OC)c3)cc2)S(C)(=O)=O)c1	224721797	PIPQFWRORIPHOX-UHFFFAOYSA-N	514.600	3.617	0	40	KHAB	
CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	224990442	FQIMQVVVCQIIMJ-QFIPXVFZSA-N	513.704	3.924	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225176156	HLRBQPAGHTXOKU-NRFANRHFSA-N	538.508	3.857	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225336785	HYTVDACAQZKIFJ-TVFCKZIOSA-N	508.446	3.967	0	40	KHAB	
CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1	225389898	FYEXEPMXONHXFM-RPWUZVMVSA-N	504.641	3.875	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	225579487	OAOCMFJCPJYEBT-MHZLTWQESA-N	521.683	3.764	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1Cl	226052821	PARXIUMZBHVCFC-UHFFFAOYSA-N	580.128	3.779	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260750970	AVTOTGRMNOJTPS-OAQYLSRUSA-N	515.676	3.636	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC)S(C)(=O)=O	260752013	DTMYKSCXPIJTPA-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260952203	JYUXHLIYESWUKC-GGAORHGYSA-N	517.692	3.800	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1	408677266	BWOZBJRDFKDDBU-UHFFFAOYSA-N	537.679	3.571	0	40	KHAB	
CC(=O)c1cccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	408680851	IGAVWZZNKSDWCB-RGTJVVRQSA-N	522.557	3.652	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc(I)c1OC	408974465	ZLRGGIVZVQJMIF-OWXSRONMSA-N	708.571	3.844	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c2=O)=N1	409154621	HAJFUAXAGRCSDQ-CTHKJOMYSA-N	728.662	3.986	0	40	KHAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n21	409170683	WGQSCJXSIJKPEA-ZUCAMLDZSA-N	654.583	3.959	0	40	KHAB	
O=C(O[C@H]1C(=O)N(c2cccc(I)c2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	409294938	CKNXOIOYUGTEOK-WOJBJXKFSA-N	541.297	3.616	0	40	KHAB	
CC(C)N1CCCN(S(C)(=O)=O)c2cc(Cl)ccc2CN(C(=O)c2cnc(C3CC3)nc2)CC1	643557700	ZLPYTXBPTDQIFQ-UHFFFAOYSA-N	506.072	3.530	0	40	KHAB	
O=C1CC[C@@H](C(=O)NCCc2ccccc2Cl)NC(=O)c2cc(Cl)ccc2OCCCCCN1	643570560	FCPWSOROKKGOFU-NRFANRHFSA-N	506.430	3.910	0	40	KHAB	
O=C1NC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(CC1CCCC1)CC2	1548889623	JKFJOZSDBOJNFB-BVAGGSTKSA-N	589.705	3.679	0	40	KHAB	
COc1ccc(C)cc1NC(=O)CN1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3	1615126155	IUZRWIQSVPCIFC-YCVJPRETSA-N	588.749	3.623	0	40	KHAB	
COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)c(OC)c1	2660117	UASNILKKAHPDSB-UHFFFAOYSA-N	518.975	3.978	0	40	KHAB	
CCOc1ccc2nc(S[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1	3435180	YMRNSVHYVJLCKD-OAHLLOKOSA-N	507.659	3.835	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccccc1Cl	4211771	NVWKBSLLNBNPIT-YOGOOIESSA-N	517.390	3.834	0	40	KHAB	
CCc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)cc1	6134760	HDLMYNAMEDIETM-DEOSSOPVSA-N	501.591	3.888	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)cc1	6601398	MSTMZRVZXBHEFH-DEOSSOPVSA-N	567.668	3.545	0	40	KHAB	
COc1ccc(C(=O)N(c2ccc3oc(=O)sc3c2)S(=O)(=O)c2cc(OC)ccc2OC)cc1	8834633	FKQFJONPRLDKRA-UHFFFAOYSA-N	501.538	3.916	0	40	KHAB	
COc1ccc([C@H]2[C@H](C(=O)OC(C)(C)C)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC(C)(C)OC3=O)cc1	9462853	OBUFURAYGUFDLF-BHDDXSALSA-N	506.555	3.716	0	40	KHAB	
COc1ccc(CN(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	12489266	IKTWVIHDCBLDBT-OZXSUGGESA-N	521.639	3.552	0	40	KHAB	
CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)c1	12599508	UGHYNXZARXXQDX-OAQYLSRUSA-N	515.975	3.718	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc(F)c(Cl)c2)[C@@H](C(=O)NC2CCCC2)c2ccco2)c1N	12703692	CYKROQAFADEGGK-GOSISDBHSA-N	505.959	3.657	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1	13679284	QXKVHXRXKWKNPM-QFIPXVFZSA-N	525.602	3.953	0	40	KHAB	
COc1ccc(OC[C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1	20482358	PUTRCVDXWCCSFV-KRWDZBQOSA-N	525.465	3.583	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@H](CC)c3nnnn3C[C@H]3CCCO3)cc2c1	33937124	HUVQOONNMICFMD-ILBGXUMGSA-N	503.607	3.641	0	40	KHAB	
CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)C1=O	36390243	QOFNDJNJQSSSCH-OWOAZTCBSA-N	526.659	3.539	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cc(I)ccc2Cl)c1	57313935	TXVGZZYIQSCVFK-UHFFFAOYSA-N	513.763	3.735	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccccc2)cc1C	60028831	FOQNXMKMMNSKBT-UHFFFAOYSA-N	551.650	3.728	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c2ccccc2)cc1OC	60060913	DCDXPVAMXHFPPK-UHFFFAOYSA-N	582.660	3.734	0	40	KHAB	
C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3cc4c(cc3s2)OCO4)cc1	60209451	PZUUOZJQOITKKA-QGZVFWFLSA-N	530.672	3.797	0	40	KHAB	
COc1ccc(-c2noc(Cn3c(=O)c4ccccc4n(CC(=O)c4ccc(Cl)cc4)c3=O)n2)cc1	62728320	CZFAQUIZJIGWRS-UHFFFAOYSA-N	502.914	3.806	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2NC(=O)c2cccs2)cc1	97952062	AYBTUTRJRUEUPM-FQEVSTJZSA-N	536.635	3.596	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(OCC)ccc2[nH]c1=O	100377459	KAQBIACHLNWRMA-RUZDIDTESA-N	578.670	3.690	0	40	KHAB	
C[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccc3c(c2)OCO3)cc1	100380504	NKBIRLKUYQTJMZ-NRFANRHFSA-N	585.704	3.808	0	40	KHAB	
CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)c(C)c3)CC2=O)cc1	101467585	PXEAQMINOWRTGR-PSLIKIDCSA-N	502.567	3.888	0	40	KHAB	
COC(=O)C1=c2s/c(=C/c3cccc(OC)c3)c(=O)n2C(N)=C(c2nc3ccccc3s2)[C@H]1c1cccc(OC)c1	102808964	XJFCTNQHTVBXTC-CRYHJCRISA-N	583.691	3.771	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)ccc1N1CCOCC1	103011896	YLEQUGXXXYPQSB-UHFFFAOYSA-N	573.071	3.745	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2cccc(OC)c2)c1	104084890	LDJAZIJRETWSMK-UHFFFAOYSA-N	532.622	3.571	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	105500922	WKLPDRSMYRFJFR-ZSJKCPIUSA-N	572.595	3.574	0	40	KHAB	
COc1ccccc1CNC(=O)CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	108448525	AWBPSJOYRSICGG-QHCPKHFHSA-N	561.635	3.600	0	40	KHAB	biogenic
COc1ccc(CCNC(=O)c2ccc(Cn3c(SCC(=O)Nc4cc(C)[nH]n4)nc4cc5c(cc4c3=O)OCO5)cc2)cc1OC	150427962	RQVZHHGYGNOMFU-UHFFFAOYSA-N	656.721	3.926	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2cc(Cl)ccc2OC)cc1OC	215910689	RUQMXCCWGTVMSB-UHFFFAOYSA-N	648.119	3.791	0	40	KHAB	
Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCCSc1nc(-c2ccccc2)n[nH]1	222766422	XJQCVIHFHGBHCI-UHFFFAOYSA-N	529.688	3.678	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	223004260	GNAGRQIAJSTEKP-INIZCTEOSA-N	544.899	3.730	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223051934	FUBGMTAAOQONPT-OAHLLOKOSA-N	564.424	3.787	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223196067	IJNORTNBSXKHQH-JOCHJYFZSA-N	533.691	3.500	0	40	KHAB	
CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(OC)c(I)c3)n2)cc1	223589238	RICLZANNWABVCB-UHFFFAOYSA-N	529.356	3.569	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	224560591	XOBVCYNODSNZCF-SANMLTNESA-N	541.645	3.973	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	224577541	DQSSIGWAMCPXDA-SANMLTNESA-N	541.645	3.973	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224611464	RBIJJLYLWATAOJ-QHCPKHFHSA-N	599.535	3.945	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	225011084	LKBRFGDFCNEQPB-JOCHJYFZSA-N	523.655	3.834	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225460120	YRWRBUBUMFHNKZ-MRXNPFEDSA-N	574.925	3.821	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	225473778	OHTCYDQPWIMZIT-IBGZPJMESA-N	574.497	3.816	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC)c2ccc(F)cc2)cc1	260853791	AJTKVPDPDIBXGE-AREMUKBSSA-N	541.645	3.973	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260873132	BELNFLZPXGZANE-KNQAVFIVSA-N	521.655	3.631	0	40	KHAB	
CCCOC(=O)CNC1([C@H](Cc2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)NC(=O)OC(C)(C)C)COC1	306145691	NUEVIKULQHNPSZ-SANMLTNESA-N	585.723	3.934	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1	408615193	NDVXFMFRVOVTPD-UHFFFAOYSA-N	549.001	3.986	0	40	KHAB	
Cc1c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)ccc(Br)c1Cl	408656686	NZORUDMAISLYPZ-ZDUSSCGKSA-N	587.652	3.849	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	408687238	ONRDQNCUXWUPMV-VYBJBIKXSA-N	544.604	3.544	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(OC)c(OC(C)=O)cc4Br)c(=O)n32)cc1OCC	408936937	GJUPUPXXHAZLJD-CYOCHTPRSA-N	631.501	3.512	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034586	HPBCBPCJLNLKAU-AXADVEHHSA-N	621.495	3.761	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	409171320	ZWLROTLNMAEDOT-SWKPMTJKSA-N	697.810	3.969	0	40	KHAB	
C[C@@H]1NC(=O)C2(CCCCc3ccccc3OCCNC1=O)CCN([C@H](C)Nc1ccc(C=O)cc1)CC2	643561231	CNRLRUZDFWKGGA-XZOQPEGZSA-N	520.674	3.766	0	40	KHAB	
CC(C)N1CCC(CCNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)CC1	643577206	PUQLOCOJCLZTEH-QXUSSCGESA-N	777.967	3.637	0	40	KHAB	
O=C(Nc1ccc(C(=O)Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)cc1)c1ccccc1	1669825	PVSRXLWUYGGSML-UHFFFAOYSA-N	542.547	3.543	0	40	KHAB	
O=C1C[C@H](N(O)[C@H]2CC(=O)N(c3c(Cl)cccc3Cl)C2=O)C(=O)N1c1c(Cl)cccc1Cl	2411641	RNONDYCTDTWIKU-KBPBESRZSA-N	517.152	3.955	0	40	KHAB	
CCOC(=O)[C@](NC(=O)COc1ccccc1)(Nc1sc2c(c1C(=O)OC)CCCC2)C(F)(F)F	5225998	CGGVTKIDSNFPFG-QFIPXVFZSA-N	514.522	3.842	0	40	KHAB	biogenic
CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN(CCCn3ccnc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21	8918550	NPFCNMQOMXJFNL-RCRUUEGKSA-N	527.625	3.894	0	40	KHAB	biogenic
O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)Nc1nc2c(s1)CCCC2	12475616	IIAMDAILPKLEBY-UHFFFAOYSA-N	505.647	3.587	0	40	KHAB	
CC(C)(C)C(=O)/C=c1\s/c(=C\c2c(F)cccc2Cl)c(=O)n1CC(=O)N1CCCc2ccccc21	12565646	FKOYFJHHTXURBB-FZWGVXLMSA-N	513.034	3.906	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3N(C)S(C)(=O)=O)cc2)cc1	19856989	HBHYRGANJIRKKX-UHFFFAOYSA-N	503.602	3.534	0	40	KHAB	
COc1ccccc1N1CCN([C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C(C)(C)C)CC1	20083097	GSKSETXGAZBZNP-RUZDIDTESA-N	501.635	3.807	0	40	KHAB	
O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)N2CCN(c4ccccc4)CC2)cc1)OCO3)NC[C@H]1CCCO1	29748824	NMAVEGHAMUIMNC-AREMUKBSSA-N	641.750	3.523	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(O)=Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(OC)cc1	53287803	FEZHRCBDQYGUFD-LCPUNJGISA-N	554.422	3.541	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C	59837993	YAFNOAKFJIXGPY-UHFFFAOYSA-N	599.775	3.728	0	40	KHAB	
Cc1ccccc1CN(C)C(=O)COC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)cc1	102221304	SRQFDJUFCNHOIE-QHCPKHFHSA-N	536.654	3.623	0	40	KHAB	
CCc1cccc2c1NC(=O)[C@@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	103516271	UUTVXPBLASTPMZ-DZRQJBKDSA-N	548.599	3.669	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3Cl)CC2)cc1	215922072	WSHJMYPNOKNBIY-UHFFFAOYSA-N	534.059	3.596	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	216470352	KWQAIFKEUZEQLQ-UHFFFAOYSA-N	552.502	3.874	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(C)cc2)cc1	222837063	OOXHUFFTMBBZQG-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCCSc1nc(-c2ccccc2)n[nH]1	222852051	HJCYBSKCEJTWFC-UHFFFAOYSA-N	513.689	3.924	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223050796	LQXZLTRECCTNAN-HNNXBMFYSA-N	575.323	3.531	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223072029	DYNRXGSRFLEXOX-ROUUACIJSA-N	520.051	3.597	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223611255	KLEINHUTQGEBNB-INIZCTEOSA-N	534.000	3.987	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223615483	QVSLNDVFBDMXTR-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223814583	VFFVLAZKEVMYLN-JOCHJYFZSA-N	513.582	3.594	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2OC)c2cccc(Cl)c2)cc1	223837852	QTMOVSHDJRUWEO-UHFFFAOYSA-N	504.992	3.748	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3nnc(SC(C)C)s3)Oc3ccc(C)cc32)cc1	223908413	ZKTIKHMAXNTQCY-IBGZPJMESA-N	520.658	3.951	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	224067592	ZRDAVVTYFIMOPM-INIZCTEOSA-N	534.000	3.721	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224089202	HEZPVIQYHUVCJX-IBGZPJMESA-N	539.620	3.990	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224124632	RHXNDVBHIXCBHG-HHHXNRCGSA-N	521.683	3.927	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	224521865	GBGXCQWTNILFGZ-SANMLTNESA-N	583.707	3.851	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cccc(OC)c3)Oc3ccc(Cl)cc32)cc1	224524274	RJRMUCOXODWHGG-DEOSSOPVSA-N	533.002	3.509	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224632148	ORISBWNPLGXMAZ-SFHVURJKSA-N	538.066	3.557	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2	224722001	SUCYWWYFITYPCR-NRFANRHFSA-N	543.686	3.746	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224781608	XHTSGXVIGWLOHK-QIJUGHKUSA-N	500.039	3.847	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	225005058	ORYMOHAAEPZOCS-OAQYLSRUSA-N	533.691	3.584	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225180937	UHJHBQTUYXTYTQ-GOSISDBHSA-N	512.047	3.887	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225305304	AVUYRCQNQHIREL-JFRXWTBNSA-N	508.446	3.967	0	40	KHAB	
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(CC(=O)N2CCCC2)cc1	226026999	LTELHQYXXUWKMS-UHFFFAOYSA-N	509.603	3.820	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)c2)cc1	226055940	WNTKPGIXYAGOBB-UHFFFAOYSA-N	601.747	3.717	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)CC2)cc1	226072372	JOKXPPAVTRTJQV-HHHXNRCGSA-N	533.650	3.506	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)CC2)cc1C	226080760	IFUWPPOKVMZZOI-GDLZYMKVSA-N	577.703	3.557	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	260752008	DQKIWPNUCMNYEE-HHHXNRCGSA-N	521.683	3.710	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](CC)C(=O)NC)S(=O)(=O)c1ccccc1	260863122	WBTFBCDHJSCXLY-XMMPIXPASA-N	541.645	3.973	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	260905952	PORDDPZRIJSYTN-FCHUYYIVSA-N	517.692	3.964	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260955420	KLNHIQQBHOWGPJ-KOSHJBKYSA-N	519.639	3.516	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	261016019	VDQRYMJNQOQGDX-MOPGFXCFSA-N	524.083	3.755	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1	408608801	SJSFMUFAHWCUCH-UHFFFAOYSA-N	570.111	3.674	0	40	KHAB	
COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)c(OC)c1	408668418	LEEKTWJAYSZZMX-LBPRGKRZSA-N	511.756	3.655	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc2c(c1)OCO2	408702597	BXRAIVWWQURUTN-UHFFFAOYSA-N	535.666	3.895	0	40	KHAB	
O=C(CN1C(=O)N/C(=C\c2cc(Br)c(Br)o2)C1=O)Nc1ccc(Cl)cc1	408954406	SWTLVYKVJPWSES-SDQBBNPISA-N	503.534	3.989	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3Br)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409031109	GIRFYPSSIIWEQA-SNXNUMJZSA-N	621.531	3.573	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409085564	DJVAVYVREVUQNO-WTDOPDLHSA-N	564.708	3.704	0	40	KHAB	
O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccccc1I)c1ccccc1	409379637	YWXIOHAHTJFTCE-WOJBJXKFSA-N	559.312	3.766	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(I)cc2)ccc1OC(C)=O	409380954	CJHXMRAVLVWJHC-FTJBHMTQSA-N	735.436	3.633	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)Nc2ccccc2I)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409381304	FGHJSDBDYVLHBG-FCHUYYIVSA-N	619.364	3.783	0	40	KHAB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@]1(CC(=O)N2)C(=O)N(C/C=C/c2ccccc2)c2ccc(F)cc21	524732628	SJLCZSIQSIXFKR-KXTHUWMESA-N	520.528	3.674	0	40	KHAB	
CCc1nccn1CCOc1ccc(CN2CCOC[C@](O)(COc3cccc(Cl)c3)C2)cc1OC	585271467	HXWHTHJTELBLFX-MHZLTWQESA-N	516.038	3.829	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCN(C)Cc3ccccn3)CCO2)C1=O	643557679	YZNPXMYPSSBUSY-HKBQPEDESA-N	536.717	3.935	0	40	KHAB	
CC(=O)N1CCCN(CC(C)C)CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)Cc2ccccc21	643561511	PXBFCTDCXRREPV-NDEPHWFRSA-N	558.720	3.722	0	40	KHAB	
Cc1c(NC(=O)c2c(N)n(-c3ccc4c(c3)OCO4)c3nc4ccccc4nc23)c(=O)n(-c2ccccc2)n1C	2337502	VTSILDALUQLSHW-UHFFFAOYSA-N	533.548	3.935	0	40	KHAB	
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	4164566	CIWBQSYVNNPZIQ-VILZAGJMSA-N	504.595	3.818	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074571	ALTAOWUJNHTXHK-HSZRJFAPSA-N	522.606	3.931	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(c2ccccc2OC)CC1	6077530	MARXJAYIMCCVDL-AREMUKBSSA-N	547.660	3.597	0	40	KHAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C2CCCCC2)cc1	6195183	CLHNJVAKJSDHRA-UHFFFAOYSA-N	512.584	3.957	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1ccc(F)cc1	6631465	DYTQMVOXDSCMRD-JOCHJYFZSA-N	527.622	3.912	0	40	KHAB	
CC[C@@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccccc1C	6631843	PSCSUDCLAUIVDN-NRFANRHFSA-N	508.623	3.640	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)o1	12477417	BUYCSXUIKCAJRV-QHCPKHFHSA-N	506.538	3.775	0	40	KHAB	
O=C(/C=C/c1ccccc1)O[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1	12619967	IBAVUEPTFSDWLI-BOMYWPOKSA-N	506.580	3.644	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2cccs2)c1	12710929	SJWVNYVCZYKCNX-FQEVSTJZSA-N	513.645	3.731	0	40	KHAB	
COc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1OCC(N)=O	15082692	SSCKCWPOWOKVDC-OAHLLOKOSA-N	506.989	3.581	0	40	KHAB	
O=C(CNC(=O)c1ccccc1)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	16040883	MTKQPVGPUXWWHD-SANMLTNESA-N	531.609	3.741	0	40	KHAB	biogenic
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(OC)c(OC)c2)cc1C	20014522	CSIZDQQZTQKUFG-UHFFFAOYSA-N	512.628	3.571	0	40	KHAB	
CC[C@@H](OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)c1ccccc1	20347404	NBPFHMQFQYDYGP-SHQCIBLASA-N	501.627	3.582	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	60028723	CTQAWZNAJROYRA-UHFFFAOYSA-N	535.047	3.575	0	40	KHAB	
CCOC(=O)COc1ccc([C@@H]2C(C(=O)OCC)=C(C)N[C@H]3S/C(=C\c4ccc5c(c4)OCCO5)C(=O)N32)cc1OC	100304672	PGBLDFXKQMGZQD-IAWWRDIBSA-N	596.658	3.790	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)c1OC	100337026	DADUWBZVWLSCDD-IADCTJSHSA-N	571.634	3.721	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccc(F)c(Cl)c2)cc1OC	100413090	MQAUEGJMFGNOJT-SIBVEZHUSA-N	574.005	3.889	0	40	KHAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cc(Br)ccc21	100872533	ITBVBSZVZHKTRU-SGVWPLLPSA-N	568.515	3.651	0	40	KHAB	
Cc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C(F)(F)F)c2)cc1F	100956558	KSWOKYBUKVRKDF-UHFFFAOYSA-N	535.523	3.679	0	40	KHAB	
COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	101656822	GHWRHWABXYJMCO-IIBYNOLFSA-N	541.605	3.589	0	40	KHAB	
CC(C)Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccs5)sc4n3)CC2)cc1	101873220	YNKYNWKEDYVXRB-UHFFFAOYSA-N	529.713	3.585	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)c2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)NC(=O)N[C@@H]1c1ccco1	102220507	FXFZCZWUTGNASH-XMMPIXPASA-N	553.593	3.523	0	40	KHAB	
COc1ccc(S(=O)(=O)NCCC(=O)Nc2ccccc2C)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1	102415862	ZKGHTHXGEACTMA-UHFFFAOYSA-N	552.074	3.789	0	40	KHAB	
COc1ccc(CN2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C(=O)Nc4ccc(OC)cc4)[C@@H]3C2=O)cc1	106536387	KVJDWPTYZIFSHS-FICKONGGSA-N	509.562	3.854	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(=O)(=O)c1ccccc1	139712222	KDXRTAUOOCEPSW-UHFFFAOYSA-N	567.649	3.510	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	208354357	ILDIUTYWKXIZAK-YRTOUZDRSA-N	621.893	3.960	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222468343	LZMGIOUGXYWEKH-FQEVSTJZSA-N	557.644	3.510	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222483638	XVQHXSADUNIEHY-XMMPIXPASA-N	554.068	3.651	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222518107	AAOAOVVYEOKRTP-XMSQKQJNSA-N	524.083	3.837	0	40	KHAB	
C[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222799174	KOWKZNHGBABBFU-OFVILXPXSA-N	562.132	3.770	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	222843683	RXHOKOBMTZHFGV-SANMLTNESA-N	547.718	3.972	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222859017	BPEDDONWVLWUBE-IBGZPJMESA-N	566.120	3.989	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223167698	YVQAOIRYPDMVKL-IBGZPJMESA-N	519.973	3.678	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223253804	KYTXWCYAIVHFOT-HXUWFJFHSA-N	500.448	3.621	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224062052	BLWNVZITXMYDDA-KRWDZBQOSA-N	540.057	3.730	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224097393	OBVXPGKZICWRSY-MUUNZHRXSA-N	568.715	3.913	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224116520	SHDGPSVWXPJDGW-VWLOTQADSA-N	553.681	3.843	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224906398	AIUPZDXXQMLGPU-MRXNPFEDSA-N	547.480	3.689	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224943513	ZIXQTWXZUQUGGF-FQEVSTJZSA-N	543.686	3.530	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	225043960	RDFRIOVOYANGSO-QHCPKHFHSA-N	567.708	3.885	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	225053591	IQOWZVSWJQUPRT-KRWDZBQOSA-N	514.475	3.745	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225098930	BCCXEYJKNBDPTJ-DEOSSOPVSA-N	503.665	3.575	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	225507435	AMGACZQQUYTKMA-NDEPHWFRSA-N	529.662	3.992	0	40	KHAB	
CCC1(CC)C[C@@H](NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c2ccccc2O1	225754295	VJMQZWBTYBFBHF-HSZRJFAPSA-N	516.660	3.848	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	260869577	AUEISZUHYOVCOP-URXFXBBRSA-N	501.693	3.834	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2	260882384	CPBZCMSDQLCCHM-HXUWFJFHSA-N	561.676	3.619	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	260939891	ZZFLMTZJOFJKTR-RTWAWAEBSA-N	503.665	3.573	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(SC)cc4)c(=O)n32)cc1OCC	408943106	XZPQUOJNWBNKFE-UWYGHVLSSA-N	510.637	3.537	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032812	JLIIEVARXLNKTF-RNECYNAXSA-N	736.581	3.761	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409160753	XCJGMXYDALVXHT-JQTKYWOZSA-N	623.175	3.767	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(I)c1OC	409207307	VEFJVVMJSQWCGC-VGOFMYFVSA-N	505.330	3.544	0	40	KHAB	
COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O	524730929	COFBZVPBLNOXNB-XGCWNURASA-N	509.511	3.738	0	40	KHAB	biogenic
O=S1(=O)CC[C@H](N(c2ccccc2)S(=O)(=O)c2cc(Br)ccc2Br)C1	575420652	DFUBGZMPTKCZKS-AWEZNQCLSA-N	509.241	3.594	0	40	KHAB	
O=C1NC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(C(=O)NC1CCCCC1)CC2	1548890274	NZZODQSYGMIUAT-BVAGGSTKSA-N	632.730	3.531	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1	1341856	MREMLQCAJXIKPS-SKCUWOTOSA-N	527.581	3.538	0	40	KHAB	
CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](Cc3c[nH]c4ccccc34)C(=O)N12)C(=O)N1CCOCC1	2964352	JRMMQMHKFABTKQ-DHIUTWEWSA-N	501.612	3.740	0	40	KHAB	
O=C1C2(CCCC13COC(c1ccc(N4CCOCC4)cc1)OC3)COC(c1ccc(N3CCOCC3)cc1)OC2	3165834	QKGLLKFIOQXGGA-UHFFFAOYSA-N	564.679	3.877	0	40	KHAB	
O=C(Cc1ccccc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1	4236527	FEIOIZUBWHLNAU-RBUKOAKNSA-N	531.556	3.856	0	40	KHAB	biogenic,in-vitro
CC(=O)OC[C@@H]1O[C@@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8417106	GVUYKDYEPJVYJM-OAVWUOLFSA-N	651.115	3.962	0	40	KHAB	
COc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)cc1OC	8904508	HSKCILQSSFSWAN-UHFFFAOYSA-N	505.040	3.789	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(C)cc2)CC1	9416330	HHNRXKWMVXIHNO-UHFFFAOYSA-N	505.600	3.568	0	40	KHAB	
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1I	12285159	KQYYEUCFJXTSEE-UHFFFAOYSA-N	514.385	3.973	0	40	KHAB	
Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c1	12521941	DGVBTJDFIWGBPS-UHFFFAOYSA-N	520.655	3.525	0	40	KHAB	
Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)c(C)c1	12710206	AONPJUOFJXURRI-DHUJRADRSA-N	501.624	3.612	0	40	KHAB	
O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12	13131157	MAGOAEZQQPLJPH-UHFFFAOYSA-N	521.620	3.684	0	40	KHAB	
Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	15969150	IFSPPVVNRZZSCT-CHCBTGSZSA-N	515.997	3.560	0	40	KHAB	biogenic
COC[C@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)NCCc1ccc(OC)c(OC)c1	15979915	OROIQCGEJYFOAH-KRWDZBQOSA-N	518.611	3.672	0	40	KHAB	
O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)Nc4ccc(C(=O)O)cc4)ccc2-3)cc1	17376318	MQNYXWZTCHLBQC-UHFFFAOYSA-N	578.580	3.896	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1	19856330	QDICTXZXLMKAGN-UHFFFAOYSA-N	516.019	3.859	0	40	KHAB	
Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccc3)c2cc(=O)n1CCCN1CCOCC1	19944054	CZWNMRXVMWMATE-UHFFFAOYSA-N	515.639	3.643	0	40	KHAB	
COC(=O)c1cc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cc(F)ccc4OC)C3)ccc2s1	20017687	FGMWRIKTDRKQDQ-AWEZNQCLSA-N	506.577	3.875	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	20080410	RNRIBVGOLFZIFB-VWLOTQADSA-N	531.617	3.559	0	40	KHAB	
COc1cc(C(=O)N2CCN(c3ccccc3)CC2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC	22254611	HKNKVOMTDWPDGH-UHFFFAOYSA-N	527.618	3.772	0	40	KHAB	
Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccccc5F)CC4)cc3)o2)cc1	32808625	ZPIKKSNNBPLEET-UHFFFAOYSA-N	506.559	3.998	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OC)cc3)c2=O)=N1	58840495	BTUQFSAJTLZGLR-LWUPDDLQSA-N	522.623	3.604	0	40	KHAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3ccccc3)CC1)n2CCCSc1nc2ccccc2s1	96019737	FEULNZRFNQGLEJ-UHFFFAOYSA-N	533.683	3.542	0	40	KHAB	
CCOC(=O)C1=C(CNc2cc(S(=O)(=O)N(CC)CC)ccc2OC)NC(=O)N[C@H]1c1cc(C)ccc1C	98006163	GNHSVTBMJZFCKY-VWLOTQADSA-N	544.674	3.626	0	40	KHAB	
CCOc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1	100089006	DNXOQOVNHZLDKU-UHFFFAOYSA-N	592.139	3.776	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccc(OC)c1OC)N(C[C@H]1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1	100416431	MSIMMPOEJAOHQA-KBMIEXCESA-N	544.649	3.773	0	40	KHAB	
COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(COc4ccc(F)c(Cl)c4)o3)c(=O)n12	102442094	VUKBPMJEXAPCRZ-VXSNFYDSSA-N	554.983	3.824	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)n1	139691810	ADWHKBXBAAWJJU-UHFFFAOYSA-N	537.623	3.947	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cc(NS(C)(=O)=O)ccc2Cl)cc1OC	215946119	NDBGVXVRZVTMKI-UHFFFAOYSA-N	532.018	3.954	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223277053	JLEPNXSVWYDUFT-HXUWFJFHSA-N	513.635	3.933	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223811846	JFYLOOFXLROZLI-QHCPKHFHSA-N	505.656	3.932	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1N1C(=O)CCC1=O	224913753	YUERUGQLNSRJGO-KRWDZBQOSA-N	507.568	3.640	0	40	KHAB	
COc1cc(N(CCCC(=O)NCCOc2ccc(Cl)cc2)S(C)(=O)=O)c(OC)cc1Cl	224916371	SSOHSFHFWKEREK-UHFFFAOYSA-N	505.420	3.752	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225299228	VNYMNTNOKWTKGI-IAGOWNOFSA-N	572.511	3.863	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225434783	NYOBQCKZGAKSFN-WOJBJXKFSA-N	508.084	3.789	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)c1	225863741	YPEJQYHRAOOLJX-UHFFFAOYSA-N	534.059	3.950	0	40	KHAB	
COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H](NC(C)=O)[C@@H](C)OC(C)(C)C)CC[C@@H]3O[C@H]21	257235904	HAASTOXCOHALSR-QLBPVWSMSA-N	502.652	3.869	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](CC)C(=O)NC1CCCC1)S(C)(=O)=O	260751001	AYNJENXYECOGTN-HSZRJFAPSA-N	533.666	3.857	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCC2)c1	260815298	VUFFDQSMMLCPHK-HSZRJFAPSA-N	528.719	3.701	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)Oc3ccc(Cl)cc32)cc1	260826559	CMGDAJZKPLRCLA-IVCQMTBJSA-N	545.013	3.954	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260915151	RVLFBGGBUYHJII-LJQANCHMSA-N	524.083	3.613	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	260945951	JGTFYRBGWIKWPS-MSOLQXFVSA-N	512.047	3.886	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(SC)cc1	409112106	BXXHJRKAJUJNMB-GOBJLOIFSA-N	570.490	3.605	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)N5CCCC5)cc4)c(=O)n32)c1	409167657	JFVYCDHRYOOYBX-SVXDAGRPSA-N	608.720	3.884	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1	409194568	PSIUJSAWICQVGN-LICLKQGHSA-N	535.338	3.538	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl	409352912	FNTUSXQAHCFFLS-CQSZACIVSA-N	501.996	3.960	0	40	KHAB	
O=C(NN1C(=O)[C@@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21)c1cccnc1	1884407	OXGGPPBJWOJRBS-AYJAPBJVSA-N	553.210	3.632	0	40	KHAB	
CCCCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1OC	2247610	HJISCQJTUFRLPD-ULJHMMPZSA-N	507.612	3.626	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1ccco1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N	6134269	VCZIKKRQBMGTQF-LJQANCHMSA-N	504.012	3.617	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCCc4ccccc4)C(=O)N23)c1	8673609	QDQAKKNJFPQWNU-DEOSSOPVSA-N	571.659	3.783	0	40	KHAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(C)o2)c1	12472799	SGCDXKZFHNCEGQ-JOCHJYFZSA-N	503.584	3.739	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)c1N	12710931	WAKXAZWOTCQICX-LJQANCHMSA-N	501.609	3.862	0	40	KHAB	
CCOC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccncc2)cc1	13031084	MKKNBXQDHCBUMY-HHHXNRCGSA-N	528.613	3.940	0	40	KHAB	
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@@H](C)N1CCN(c2ccccc2OC)CC1	57058802	LDWKJNLIMNYECA-OAHLLOKOSA-N	515.408	3.875	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)ccc3OC)S(C)(=O)=O)cc2)c1	59882183	FYSPAGQBOSGKMF-UHFFFAOYSA-N	584.072	3.571	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c1	59885390	FCDKMVCDCBWMJO-UHFFFAOYSA-N	547.655	3.526	0	40	KHAB	
COc1ccc(NC(=O)CNC(=O)c2ccco2)cc1S(=O)(=O)Nc1cc(C)ccc1Br	66166600	IEVKFEQXXWWIHU-UHFFFAOYSA-N	522.377	3.528	0	40	KHAB	
CCc1ccc(CNC(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1	67338504	ZDCYVJAZXFWABZ-UHFFFAOYSA-N	509.676	3.523	0	40	KHAB	
Cc1cc2c(cc1C)C(=O)C[C@@H](c1cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc3c1OCOC3)O2	85893681	BHRXLMIIGHQZNI-ABVVNCBOSA-N	770.884	3.581	0	40	KHAB	
O=C(c1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	97949312	FOQAQVQZYRIWTH-UHFFFAOYSA-N	816.912	3.747	0	40	KHAB	
CCCCCN(C(=O)COC(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl)c1c(N)n(CCCC)c(=O)[nH]c1=O	97979236	QKLFCZCCUMECGP-BUHFOSPRSA-N	589.068	3.985	0	40	KHAB	
Cc1cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C(C)C)cc2)ccc1-n1cnnn1	100337293	AIWHUYZFVHGKJT-SUYBVONHSA-N	593.692	3.909	0	40	KHAB	
CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(I)c3)cc2)CC1	100370267	UHWVKOHYSNNBSE-UHFFFAOYSA-N	536.439	3.723	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)NC(=O)N[C@@H]1c1ccco1	102220619	LAMHGDXXQAAWCZ-HSZRJFAPSA-N	574.011	3.786	0	40	KHAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2cc(-c3ccccc3)c3cc4c(cc3n2)OCCO4)CC1	103006590	AXWAZKZWQDNIFZ-UHFFFAOYSA-N	545.617	3.955	0	40	KHAB	
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c2ccccc2O1	222628892	DVSAVCBTRQKEGU-GDLZYMKVSA-N	577.703	3.830	0	40	KHAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2O1	222889565	OZTHPJXRYWXLAT-MUUNZHRXSA-N	547.677	3.904	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223099116	CHVFGJJKDOZBRX-MHZLTWQESA-N	521.683	3.846	0	40	KHAB	
CC(C)CNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223297222	KGTVSJCENXHDOS-NDEPHWFRSA-N	521.683	3.991	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223897982	GNITYKLXJHPTFX-LJQANCHMSA-N	521.630	3.987	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224093537	QOXOEADXUSCTLP-QFIPXVFZSA-N	583.682	3.982	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224127228	HPUHGLOZFSTYEO-NDEPHWFRSA-N	581.735	3.945	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224170821	YPMRGRFGVQOQRP-VWLOTQADSA-N	515.676	3.636	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1	224783675	GCVPMUSPLOXNFA-UHFFFAOYSA-N	511.619	3.926	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224865709	RSXMRCPAGDBJAY-KRWDZBQOSA-N	542.471	3.606	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(C)cc1	224985632	HFJDFXRFVCRGMT-UHFFFAOYSA-N	509.628	3.983	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	224993803	FRJWKFYTCSPVBJ-JOCHJYFZSA-N	583.707	3.851	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225014985	VOROQLWBVPFKDM-VWLOTQADSA-N	515.676	3.718	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	225134724	SDMUAULWJLFTFG-IBGZPJMESA-N	566.120	3.989	0	40	KHAB	
COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(CCCN3CCOCC3)c2C)ccc1OC	225292831	VUURKFZRTGPYGC-KYJUHHDHSA-N	592.766	3.993	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)C1	260746481	SCUAWYWMCMRYID-WXVAWEFUSA-N	598.121	3.902	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	260937256	IIKMORVGJYLOSI-VXKWHMMOSA-N	517.692	3.882	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260997865	RBHXRERNJJWYII-NTKDMRAZSA-N	521.655	3.713	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	261015102	VATPIGKHCMZQFF-FCHUYYIVSA-N	547.718	3.972	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Br)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	408857047	JGKAIDGWGUVTGE-RPXHZFJKSA-N	612.296	3.934	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)cc3O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409035226	PELXKKCUVRATAG-QJWUKVPRSA-N	603.491	3.768	0	40	KHAB	
O=C(Cn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c2cc(Br)ccc21)N1CCOCC1	409134515	VXLLDEDLUUKABM-NDENLUEZSA-N	525.428	3.525	0	40	KHAB	
CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)cc1	409158501	OUASIXSVUPAVOU-HNNXBMFYSA-N	579.464	3.797	0	40	KHAB	
COC(=O)C[C@H](c1ccc(OC)c(CO)c1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O	524730401	IDEWDAYPFNITEN-GDJIYFAZSA-N	523.538	3.525	0	40	KHAB	biogenic
O=C(C1CCCCC1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643577946	JCXKBNVBYWLKTO-IZZNHLLZSA-N	500.680	3.517	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(=O)c4ccco4)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	687908	NDDCWVBCVPCHKE-QKSFETHESA-N	544.585	3.619	0	40	KHAB	
O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O)NCc1cccs1	2967471	LENCHSZOWJXITQ-NRFANRHFSA-N	542.646	3.745	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(OC)c2)cc1	6601481	RLLHXQBVAMBYPJ-VWLOTQADSA-N	559.648	3.936	0	40	KHAB	
O=C1NC(=O)N(c2cccc3ccccc23)C(=O)[C@@H]1[C@H](c1ccncc1)c1c(O)[nH]c(=O)n(-c2cccc3ccccc23)c1=O	8445703	ZNECYILYZBUXQR-RRPNLBNLSA-N	597.587	3.964	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1	12711126	FUGCABGKKYTAJQ-QFIPXVFZSA-N	507.616	3.588	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccccc1C(=O)NCc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	13686345	PNIQBSDOULYEED-QFIPXVFZSA-N	501.008	3.848	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2S(=O)(=O)CC(=O)Nc2ccc(F)cc2)cc1	15838068	VZJAYVIRQNDOOF-UHFFFAOYSA-N	513.572	3.769	0	40	KHAB	
O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)Nc1ccc(Br)cc1	32640197	WLVGSXGHTIPVHE-DLBZAZTESA-N	514.854	3.816	0	40	KHAB	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1	70687119	OIDXRFZTJBGCDL-UIOOFZCWSA-N	562.667	3.654	0	40	KHAB	biogenic
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1	100263500	ZGUAOVVNBGKSGH-WWFXOLRUSA-N	542.613	3.658	0	40	KHAB	
CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)cc1	100399189	JUSRNNUNIFANQZ-VBHRPVITSA-N	512.562	3.601	0	40	KHAB	
COc1ccc(OC)c(CCNC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)c1	101531602	BPWJHOQAUKMLMF-UHFFFAOYSA-N	529.572	3.540	0	40	KHAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1	102099250	RVYDZFQHYLDZJH-WUFINQPMSA-N	586.689	3.826	0	40	KHAB	
COc1ccc(C(=O)N/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)NCCN2CCOCC2)cc1	102420601	ZUYCTJDITUPJGR-QUPMIFSKSA-N	551.647	3.767	0	40	KHAB	
O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	103100500	SYTGMUZLXKTIEV-UHFFFAOYSA-N	529.014	3.747	0	40	KHAB	
O=C(Nc1ccc(/C=C/c2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1cc(S(=O)(=O)O)c2cccnc2c1O	169332505	NNHYHQPZMITHQP-AATRIKPKSA-N	872.846	3.856	0	40	KHAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	216287656	XEOWITGZRCGDBM-IBGZPJMESA-N	567.649	3.863	0	40	KHAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc(OC)c1OC	222641502	NBEQQAXUPVRELZ-IBGZPJMESA-N	528.627	3.789	0	40	KHAB	
CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223372931	NYFSYZSIVXJSMI-VWLOTQADSA-N	514.047	3.618	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	223551072	YQRLTEBAJSAJSO-QFIPXVFZSA-N	501.693	3.952	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	223554399	VHQHRUOFRMZKDY-QHCPKHFHSA-N	501.693	3.917	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2ccc(Cl)cc2C)cc1	224207215	CVTLMFPKQOYBJU-UHFFFAOYSA-N	580.128	3.598	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccc(OCCSc3ccccc3)cc2)cc1	224240983	OYFAIUCVMPZLKA-UHFFFAOYSA-N	500.642	3.917	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225183866	QYSUEYZZGOQVIF-QGZVFWFLSA-N	589.471	3.530	0	40	KHAB	
CCOc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(SC)cc2)cc1	225245901	UUOSVVWBYYPLHL-OAQYLSRUSA-N	528.652	3.959	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	225419764	QKTQJBBRVICMLM-LJQANCHMSA-N	515.582	3.632	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225550753	SUZXOUJFWDYIFS-AUSIDOKSSA-N	508.084	3.991	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225717350	ZWLWOAUTIHIHAF-XMMPIXPASA-N	503.665	3.573	0	40	KHAB	
C[C@@]1(OC(=O)c2ccccc2)[C@@H](N2C=CCC(C(N)=O)=C2)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	228981705	VUXPYRXHACFVRS-QGTOFTNVSA-N	582.609	3.998	0	40	KHAB	
CC(=O)OC[C@]12[C@H](OC(C)=O)CC[C@@H](C)[C@@]13C[C@@H]([C@@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)C(C)(C)O3	253399250	IQDZWOJJMIPGTJ-ZIOCZALUSA-N	516.587	3.622	0	40	KHAB	biogenic,in-vitro
CC(C)Cc1cc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)CC2)n(C)n1	257294166	QSWBPNCFAQEXGK-UHFFFAOYSA-N	517.070	3.822	0	40	KHAB	
CC(C)(C)c1cc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)[nH]n1	257294990	QWNOINSMKXUWCV-UWJYYQICSA-N	533.467	3.628	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC)c2ccc(C)cc2)cc1	260574362	VBZFIZFECNCRRT-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1	260757843	CNRLKNLDXDPQCT-OAQYLSRUSA-N	545.702	3.644	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260768871	FSZTXMPTWDWAQT-OAQYLSRUSA-N	545.702	3.644	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	260953842	KGPAHSMXAMQHQH-MSOLQXFVSA-N	512.047	3.886	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	261016069	VFOOCVLPAROWSH-MSOLQXFVSA-N	543.608	3.812	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	261034401	XQRPVQKJUSQLCI-GCJKJVERSA-N	541.089	3.814	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)N(C)C)c1	261043142	KWRHDPNFBFFVMH-HXUWFJFHSA-N	537.126	3.902	0	40	KHAB	
O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccco3)CC2=O)cc1)Nc1cccc(C(F)(F)F)c1	408574981	DUBJYNHEGRTHKT-MRXNPFEDSA-N	501.461	3.985	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3ccc(C)c(Cl)c3)n(NC(=O)C(=O)NCc3ccc4c(c3)OCO4)c12	408601442	AYVOFTZIVWWATF-UHFFFAOYSA-N	534.956	3.979	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1cccc(Cl)c1Cl	408655713	LVPRUILBVQRXGJ-SNVBAGLBSA-N	519.168	3.975	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)cc1OC	408701129	RYFHURKVURHWCG-OAQYLSRUSA-N	504.649	3.595	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OCC	408737527	CRUMANZESHJBRX-QKSFETHESA-N	522.623	3.604	0	40	KHAB	
CCN(CC)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)o1	408944436	MLGLIXVQEYTDJL-QUYTYNJFSA-N	516.019	3.509	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)N1CCOCC1	409269005	CSKMEOYPHPHFKE-XKZIYDEJSA-N	530.986	3.505	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(I)c(OC(C)C)c(OC)c3)C2=O)o1	409398481	BEFDCOJUYAQZBQ-NVNXTCNLSA-N	540.310	3.560	0	40	KHAB	
Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1	409408890	DYFBUZXEKIWXGZ-UHFFFAOYSA-N	537.063	3.701	0	40	KHAB	
CN(C)c1cccc(OCC(=O)N2CCN(Cc3ccccc3)CCCN(S(C)(=O)=O)c3ccccc3C2)c1	643554560	VMWJCLLOEFTWCR-UHFFFAOYSA-N	550.725	3.832	0	40	KHAB	
COc1cccc(C(=O)N2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)c1	2037884952	LFPQTDQHFWTIAA-FPNNDXFKSA-N	545.680	3.516	0	40	KHAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	919362	YXWQQNAATMOGML-UHFFFAOYSA-N	534.590	3.867	0	40	KHAB	
CC1(C)[C@H](n2oc(=O)n(-c3ccccc3)c2=O)N(c2ccccc2)C(=O)N1Cc1ccc2c(c1)OCO2	1292238	VJWMJKHGYCOHPJ-QHCPKHFHSA-N	500.511	3.741	0	40	KHAB	
COc1ccccc1NC(=O)Cc1noc(CSc2nnc(Cc3cccc4ccccc34)n2N)n1	3423814	BMLSSGSLHZVVSA-UHFFFAOYSA-N	501.572	3.601	0	40	KHAB	
CC(C)(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccc(Cl)cc3)[nH]c2=O)cc1	9319337	JDOJNGAGKSKANW-UHFFFAOYSA-N	506.049	3.962	0	40	KHAB	
O=C1N[C@@H]2CS[C@@H](CCCCC(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)[C@H]2N1	12568274	BCVWLAYSDSIVNI-CUYJMHBOSA-N	514.642	3.924	0	40	KHAB	
CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1	13499393	RVOUWKXISDSVDB-JTHBVZDNSA-N	508.623	3.923	0	40	KHAB	
O=C(NC1CCCC1)[C@H](c1ccncc1)N(CCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1	19374101	IRFWZSNMAPCMIL-MHZLTWQESA-N	501.631	3.651	0	40	KHAB	
CCN(CC)C(=O)CN1C(=O)[C@]2(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21	29748780	NARPJTZOCATBAH-IPONXPDWSA-N	589.696	3.594	0	40	KHAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)Oc2ccccc21	60028619	XUCULKQGFUJRGL-HXUWFJFHSA-N	556.449	3.960	0	40	KHAB	
COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](C)C(=O)O)C(=O)N32)cc1	70700620	OBFMOESPLMHQPY-DTNWAODDSA-N	538.560	3.862	0	40	KHAB	biogenic
O=C1N=C(O)[C@@]2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C(=O)N1c1ccc(F)cc1	97956762	LZYQCGGBEZLGIB-SVEHJYQDSA-N	528.540	3.911	0	40	KHAB	
Cc1c(CC(=O)N2CCC(C(=O)NCCCCCC(=O)O)(c3ccccc3)CC2)c(=O)oc2c(C)c(O)ccc12	97956997	QEGNRCLGGDVYBT-UHFFFAOYSA-N	548.636	3.980	0	40	KHAB	
Cc1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)c2)c1	102975119	CHCFQRXMUVZVNU-QGZVFWFLSA-N	546.827	3.588	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(Cc4cc(OC)ccc4OC)CC3)cc2)cc1	103000155	OBUFRXLFYBSQOL-UHFFFAOYSA-N	539.654	3.861	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@@H]1c1ccccc1OC	103627455	LOGJZBBZNSCMLS-OCEWKHMESA-N	558.612	3.854	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC	104881746	UXZIJGLHBCDPSL-QARYAGPDSA-N	531.634	3.790	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)c2ccccc2)cc1OC	216006718	OCRUTQXEHQGALL-UHFFFAOYSA-N	582.660	3.734	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222370910	NYNNQELYDKGKBI-HNNXBMFYSA-N	519.973	3.597	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	222463190	ACSIYKADYYJZDM-XMMPIXPASA-N	532.037	3.631	0	40	KHAB	
C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1)c1ccccc1	222645474	UPSZPSJSOMVORE-OAQYLSRUSA-N	521.639	3.909	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222806151	XTVPTGOYLHTKOE-LJQANCHMSA-N	590.098	3.724	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1	223012944	RKEAXZXTUWKCMV-LJAQVGFWSA-N	598.741	3.859	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCCCO)cc1	223091854	XCNWGDWRLNHWOD-NDEPHWFRSA-N	586.154	3.710	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223746086	RJNCZPIAQDEWDN-MUUNZHRXSA-N	551.709	3.800	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224339581	NFFANDYUWNALAY-JOCHJYFZSA-N	523.099	3.513	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224613220	GOIOZBLNRLTPHK-HXUWFJFHSA-N	514.475	3.745	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1)c1ccc(Cl)cc1	224663720	QJJTZQLBERIXCI-UHFFFAOYSA-N	531.969	3.974	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCc1cccc(CN2CCOCC2)c1	224719725	SQVUCDXCCSYLLK-UHFFFAOYSA-N	605.498	3.635	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225338620	NIRZNVJZNAOTOG-DEOSSOPVSA-N	545.702	3.726	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	225461464	LUPPFACBKYOTQH-INIZCTEOSA-N	500.448	3.701	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225550782	SUZXOUJFWDYIFS-WMZHIEFXSA-N	508.084	3.991	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225691825	DWVKUCXBOOGIMT-GOSISDBHSA-N	527.609	3.840	0	40	KHAB	
C[C@H](NS(=O)(=O)c1ccc(CCC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)c1ccccc1	226052373	UXGVRGILQZTKFJ-QHCPKHFHSA-N	569.749	3.802	0	40	KHAB	
CCN(CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(Br)cc1	226054437	PQIXYAHWIIAGGX-DEOSSOPVSA-N	572.481	3.570	0	40	KHAB	
C[C@H]1Cc2cc(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2N1S(=O)(=O)c1ccccc1	226090683	WAZMKJRVVUNZLE-NRFANRHFSA-N	553.706	3.584	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@H](c4ccc(O)cc4)c4sc(=O)[nH]c4S[C@H]23)cc1	248126841	HUWXDLTXHKPPLB-VKPOMUGMSA-N	506.605	3.829	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260740428	MKNBUHUXEJOHCH-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	260769293	XYEVXKVUOLKBKP-HHHXNRCGSA-N	537.682	3.546	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	260979913	NYOBQCKZGAKSFN-PMACEKPBSA-N	508.084	3.789	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(NC(C)=O)c2)cc1OC	408604643	FEPXUIDNBDPNTN-UHFFFAOYSA-N	511.600	3.534	0	40	KHAB	
CCc1cccc(CC)c1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408677635	BBDQILDJOCMMMD-AZQMGYJQSA-N	502.611	3.936	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c(C)cc1Br	408680371	HQZWHEXPWWNNFZ-GAMLAWPCSA-N	505.409	3.603	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)S(C)(=O)=O)cc1Cl	408920384	FPELKVYYXQDZJA-UHFFFAOYSA-N	538.047	3.863	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(Br)cc1	409334739	IGYWMGUGYXJSQD-AFHVAHMMSA-N	543.439	3.578	0	40	KHAB	
COc1cc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCn1cc(C)cn1	585274909	RHTCCWYNCIAITB-AREMUKBSSA-N	502.011	3.575	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cc3c(C)nn(C)c3C)CCO2)C1=O	643556648	OGVKMIYNIXHIGK-GDLZYMKVSA-N	510.679	3.611	0	40	KHAB	
Cc1nc(Nc2ncc(C(=O)NC3CCN(C)CC3)s2)cc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1	2037836060	OHBVHVBKJBFLQY-KRWDZBQOSA-N	515.684	3.924	0	40	KHAB	
CCOC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccccc3)=CC(=O)N2[C@@H]1Cc1cccc(OC)c1OC	1442120	CEIJAKRPAYJYIX-LJQANCHMSA-N	521.595	3.920	0	40	KHAB	
Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3268612	KOAAMPPBLUEXJZ-UHFFFAOYSA-N	539.639	3.504	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1	3281151	LNQPCUJAQNSDMV-UHFFFAOYSA-N	598.732	3.588	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6601516	VAJVIRWZLGEACT-OAQYLSRUSA-N	527.622	3.660	0	40	KHAB	
CC(=O)OC[C@H]1O[C@@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8417101	GVUYKDYEPJVYJM-STELWLBLSA-N	651.115	3.962	0	40	KHAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3c(F)cccc3C(=O)OCC)c2=O)=C(Cl)[C@@H]1c1c(F)cccc1Cl	8497801	VTMQJOXBYFEVBE-DPWKNNTCSA-N	581.424	3.682	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccco1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21	12482111	LONNFORFPOPEAA-UQBPGWFLSA-N	507.978	3.743	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(F)cc2)CC1	20449694	KPEGUCNJNGNRFL-IBGZPJMESA-N	509.603	3.937	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(C)Cc2ccccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	20450723	ZWDLXWOBALMMDA-UHFFFAOYSA-N	528.627	3.965	0	40	KHAB	
COc1ccc([C@@H](C)NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1OC	20452360	ZKNYNOJAIUUEOE-OAQYLSRUSA-N	523.655	3.701	0	40	KHAB	
COc1ccc(CCNC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2F)S(C)(=O)=O)cc1	22254355	JEYVJNUQEIAKLB-UHFFFAOYSA-N	516.591	3.790	0	40	KHAB	
Cc1ccc(OCC[C@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1C	28295333	NBFVLPNUVVYAQF-DEOSSOPVSA-N	501.627	3.500	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	59923619	BBDFYYAJXQWCMF-UHFFFAOYSA-N	580.663	3.727	0	40	KHAB	
COC(=O)c1cc(C(=O)OC)cc(-c2ccc([C@@H]3c4c(c5ccccc5oc4=O)O[C@H]3C(=O)OC)o2)c1	79189172	KDFYCOYBROSTIM-NFBKMPQASA-N	504.447	3.692	0	40	KHAB	biogenic
O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	97980357	HLKJEEONLLUPHK-PGMHBOJBSA-N	534.059	3.981	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5[C@H](c6ccccc6)c6sc(=O)[nH]c6S[C@@H]54)[C@H]3C2=O)c1	101175402	GHMPUMBMUZARQV-UJDBKOHPSA-N	531.659	3.857	0	40	KHAB	
COc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCN(C(C)=O)C4)cc1	101447781	YVLQNRCHSAODFM-UHFFFAOYSA-N	524.624	3.743	0	40	KHAB	
COc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCN(C(C)=O)C4)c1	101447844	XTXOITDPJCOZBB-UHFFFAOYSA-N	524.624	3.743	0	40	KHAB	
CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)N3CCN(c4ccccc4F)CC3)[nH]c2=O)cc1	102606577	ORYBQELSAPBWQC-UHFFFAOYSA-N	544.674	3.525	0	40	KHAB	
COc1ccc(OC(=O)CSc2nnc(CCCCc3nnc(SCC(=O)Oc4ccc(OC)cc4)n3C)n2C)cc1	104495951	BWJYNLLDSOWTIT-UHFFFAOYSA-N	612.734	3.922	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105497120	XKXIFJNPNGCRFR-JUTHHCEFSA-N	557.466	3.886	0	40	KHAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5c(F)cccc5Cl)c4n3)CC2)cc1)N1CCCCCC1	150369857	YXIUDSNBJBFOGR-UHFFFAOYSA-N	664.185	3.901	0	40	KHAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)S(=O)(=O)c2ccccc2)c1	215988876	RERLWWLHAIFHCK-UHFFFAOYSA-N	581.676	3.737	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	222449386	LNBNHELCLMZLQM-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)C1	222608327	YIWDQLYUOTWCBR-GOSISDBHSA-N	550.106	3.833	0	40	KHAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)c(Cl)c1	222842495	MMXMPRFGOWOGAF-AREMUKBSSA-N	572.083	3.908	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222878936	WMWSIDBSZIPUBT-KRWDZBQOSA-N	512.047	3.886	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223009188	UVSAJQSVPWFQLG-HHHXNRCGSA-N	521.683	3.615	0	40	KHAB	
COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223287894	MOJOXNPRKJAIGD-GDLZYMKVSA-N	550.099	3.980	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224288748	ZHVCRGFEJNJHNE-FQEVSTJZSA-N	591.899	3.654	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	224649751	BNPKWAKLIVTENW-JOCHJYFZSA-N	553.681	3.843	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	225160010	PGUBPOTWGCNSBQ-FQEVSTJZSA-N	533.666	3.775	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225242358	FKAWIUULQQOLHP-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225517188	OSFWHISFLUHAGN-HHHXNRCGSA-N	521.683	3.962	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	225531845	PPJDQEIIFZEWIG-SANMLTNESA-N	537.682	3.546	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225699753	LSBSDFMPDFFFLT-QGZVFWFLSA-N	542.471	3.544	0	40	KHAB	
CCC1(CC)C[C@H](NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c2ccccc2O1	225754322	VJMQZWBTYBFBHF-QHCPKHFHSA-N	516.660	3.848	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)Cc2ccccc2)cc1	226078593	MMHBXGJDPNUZCZ-UHFFFAOYSA-N	502.596	3.883	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	260792138	NJTKJHWXUOAAKI-LJQANCHMSA-N	564.104	3.743	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	260916327	GHFZZAUEIMHSRW-YKSBVNFPSA-N	505.656	3.949	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260923825	GVVGKRNFWBQKKU-HOTGVXAUSA-N	516.010	3.716	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)S(=O)(=O)c2ccccc2)cc1	408613942	ZAZWWWLXUOYDJN-UHFFFAOYSA-N	528.583	3.723	0	40	KHAB	
CC(=O)c1cccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	408680845	IGAVWZZNKSDWCB-JJLZAKATSA-N	522.557	3.652	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	408824634	HAIVOFGNAIPYPW-SJJVXOANSA-N	550.633	3.521	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	409046942	LNYUERHYCKETAC-RBXKPUFLSA-N	594.686	3.536	0	40	KHAB	
COc1ccc(CNC(=O)CN(C(=O)Cn2nnc(-c3cccs3)n2)c2cccc3c2CCCC3)cc1	887748	COEQYVWOIWPMSJ-UHFFFAOYSA-N	516.627	3.639	0	40	KHAB	
CCOC(=O)[C@](Nc1sc2c(c1C(=O)OC)CCCC2)(NS(=O)(=O)c1ccccc1)C(F)(F)F	2270388	DMZLZAZETOZIDX-FQEVSTJZSA-N	520.551	3.626	0	40	KHAB	
COc1ccccc1-n1c(S)c(C(=O)Nc2ccccc2C(F)(F)F)[n+]2ccc(C(=O)NCCO)cc12	3287870	FFISASAJWWPCTK-UHFFFAOYSA-O	531.536	3.507	0	40	KHAB	
COc1cc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccco4)c(=O)n3n2)cc(OC)c1OC	3637586	UPNNOKIDGQRKFA-HMAPJEAMSA-N	527.562	3.837	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccccc1OC	8425376	XRUWRTXUYNXCCY-WWFXOLRUSA-N	540.597	3.673	0	40	KHAB	
CCN1C(=O)[C@@](O)(CC(=O)c2ccc(I)cc2)c2cc(Br)ccc21	8921865	SFOMQZRBQJQARS-GOSISDBHSA-N	500.130	3.881	0	40	KHAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3ccccc3)CC1)n2Cc1cccc(Br)c1	9088211	ARECLCOFZQKQJL-UHFFFAOYSA-N	508.420	3.693	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(=O)(=O)N(C)C)cc3)cc2)c(C)c1	9694817	LIDASQOMDSADJX-UHFFFAOYSA-N	516.645	3.599	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2F)cc1	12483103	KPBPAIUDBLUTHE-JIPXPUAJSA-N	517.561	3.649	0	40	KHAB	
CCc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1	14412125	LZXJISSVZCAFRK-UHFFFAOYSA-N	527.668	3.868	0	40	KHAB	
COc1ccc(OC)c(-c2cs/c(=N\c3cccc(S(=O)(=O)N(C)C)c3)n2C[C@H]2CCCO2)c1	15911667	VKRDEACEDVZGHO-KRXRYSOXSA-N	503.646	3.896	0	40	KHAB	
COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1)S(C)(=O)=O	20061284	DYWIVDLCHIZTTH-UHFFFAOYSA-N	517.629	3.518	0	40	KHAB	
Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccc(F)cc3)cc2c1	57643241	SZPBPJGARSYGAA-UHFFFAOYSA-N	512.545	3.942	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl	59838338	VIXXCLBUVFAMCK-AREMUKBSSA-N	606.166	3.729	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccn(C)n3)n2C[C@@H]2CCCO2)sc2c1CCCC2	97945533	UUNDXWFXYFZPQS-HNNXBMFYSA-N	530.676	3.705	0	40	KHAB	
O=C(CSc1nnc(CNC(=O)c2ccco2)n1-c1ccc(Br)cc1)Nc1nccs1	97961663	GPQRTVDNDGDSPI-UHFFFAOYSA-N	519.406	3.740	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)c1	100337892	VMECILDEQCLJKW-VIZCGCQYSA-N	541.652	3.856	0	40	KHAB	
COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(c6ccc(F)cc6)C(=O)[C@H]45)[C@H]23)ccc1O	100922744	PSDSREDZYQAEKL-JQGLSEFUSA-N	524.595	3.968	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	101502979	FDRPPJHHXIOWSH-VWDBNSKXSA-N	554.006	3.947	0	40	KHAB	
CCOC(=O)C1=C(CSc2nnc(COc3ccccc3F)n2[C@H](C)COC)NC(=O)N[C@H]1c1ccco1	102220419	YBCGCURYJDYECY-QRQCRPRQSA-N	545.593	3.760	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(O)c(OCC)c3)c2=O)=N1	103827538	BGPCIUBMCVPONC-RISWYLRJSA-N	552.649	3.700	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccccc1	111465250	QFZAHNVJUANKOZ-HCWVEKLQSA-N	526.614	3.953	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1)c1ccc2c(c1)OCCO2	112256459	XIXXAWGQKFRDDQ-UHFFFAOYSA-N	559.666	3.670	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1ccc(Br)c(Cl)c1	138751373	IEUIPQILIDWYKC-GFCCVEGCSA-N	573.625	3.540	0	40	KHAB	
COC(=O)c1cn(C(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c2ccccc12	222575175	SOKSKYWNPJADNL-UHFFFAOYSA-N	508.552	3.981	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222726148	NSZWDJRNDJZGFT-CQSZACIVSA-N	536.428	3.981	0	40	KHAB	
C[C@H](C(=O)NCc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222888528	UFAUJEUWKOKDLH-OAQYLSRUSA-N	537.657	3.933	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224900199	RLNITUMONRSMPC-VWLOTQADSA-N	546.734	3.504	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	224983605	SDTQJYTVRJSZFF-QFIPXVFZSA-N	553.681	3.843	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	225066482	KSJPICLSAMEYJJ-FQEVSTJZSA-N	508.084	3.872	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)c1	225507147	GDFAYCNFFICNHJ-QHCPKHFHSA-N	565.692	3.903	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225580189	PVZHTEJMEMPPSO-VWLOTQADSA-N	572.525	3.910	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225638366	AQABMEQBFASUPU-HNNXBMFYSA-N	518.438	3.840	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@H]3[C@H]2Sc2[nH]c(=O)sc2[C@H]3c2ccccc2O)cc1	245229223	QYHXPBBRMBSVRE-ZZFPVUGMSA-N	548.642	3.997	0	40	KHAB	
CC(C)(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@@H]54)[C@H]23)cc1	248150418	BEBVCKBJFBLMJS-HZGNBMRESA-N	512.653	3.682	0	40	KHAB	
Cc1c(Cl)cccc1S(=O)(=O)NC(=O)[C@@H]1OCC(=O)N(Cc2ccc(F)cc2)[C@@H]1c1ccccc1	257302093	SBMSYOGPBVHWNJ-DNQXCXABSA-N	516.978	3.761	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260779474	KIVGLCRAXPDRBU-LJQANCHMSA-N	550.519	4.000	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	261030545	XBZWXPYINHWZID-MSOLQXFVSA-N	512.047	3.620	0	40	KHAB	
O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O)Nc1ccc(Br)cc1Cl	408677632	BALWVMIGBVPOQG-CQSZACIVSA-N	521.751	3.673	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408806972	BRYYQTXIQFLFAT-OFVJEAJMSA-N	501.995	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(I)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	408864798	ZIXWZTVANNHPKM-DMVFFGLYSA-N	689.322	3.784	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)cc(I)c4O)c(=O)n32)cc1OCC	408931968	AHAXLEQGIZMSIE-UYNZCYITSA-N	732.334	3.730	0	40	KHAB	
O=C(Nc1ccc(F)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	408992627	ULPPQQZKAFDLLV-HXUWFJFHSA-N	524.355	3.959	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccc(SC)cc1	409016469	JJCPKFSNTXUEMB-AGIMELGASA-N	603.516	3.746	0	40	KHAB	
Cc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccccc2)cc1Cl	409028774	SCEMJRHFWPWDML-UHFFFAOYSA-N	542.057	3.917	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1	409029052	UWFUOEJNBCPQOU-UHFFFAOYSA-N	509.024	3.736	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c2=O)=N1	409170655	WVPHMOYZWFRUOV-KOBOZNMDSA-N	714.635	3.596	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc(I)c1O	409275910	MVEVUPDZGQCFNB-MHWRWJLKSA-N	530.384	3.690	0	40	KHAB	
CCc1nccn1CCCOc1cccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)c1	585273207	BBNPLHARQXDDEA-PMERELPUSA-N	520.674	3.697	0	40	KHAB	
CC(C)CC(=O)N1CCCN(C)CCN(C(=O)CCc2ccc3c(c2)n(C)c(=O)n3C)Cc2ccccc21	643554393	IDRBQJVSQXDVBF-UHFFFAOYSA-N	519.690	3.553	0	40	KHAB	
Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCNC(=O)c1ccc(Br)o1	2252110	ATYWROOPWGIBAW-UHFFFAOYSA-N	540.399	3.785	0	40	KHAB	
Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)co2)n1	9829307	URDGXCHITUCXDD-UHFFFAOYSA-N	515.613	3.733	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)o1	12703366	SZSSYZYEICXTEH-XMMPIXPASA-N	506.538	3.803	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)NC(=O)N[C@@H]1c1ccccc1	13102528	PADMGJZNJBUEKA-XMMPIXPASA-N	523.549	3.962	0	40	KHAB	
Cc1ccc(Nc2nnc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)s2)cc1	13141433	SODDKNIOEZWITP-UHFFFAOYSA-N	503.675	3.524	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@H]1c1ccccc1OC(C)C	27548313	HCPTVDCVXXFYHP-ZDQFFALBSA-N	506.624	3.984	0	40	KHAB	
CC(C)(C)NC(=O)[C@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@]3(C)C=C[C@@]12O3	33939856	IBMKJQDYGWCIDC-LDTWXCKZSA-N	508.018	3.934	0	40	KHAB	
COC(=O)c1ccc2c(=O)[nH]c(CSc3nc4ccccc4c(=O)n3-c3ccccc3OC)nc2c1	62563969	VHZNWJVIAHJMGP-UHFFFAOYSA-N	500.536	3.710	0	40	KHAB	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1	70697136	SMOQRYGCGRTZCB-FPOVZHCZSA-N	543.646	3.991	0	40	KHAB	biogenic
Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	70699829	YQUDPPSPVKGPJG-VVPNKDTJSA-N	548.599	3.724	0	40	KHAB	biogenic
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)cc(Br)c1OC	97961846	QPOPVXKCVDRMAB-CNSVBDKNSA-N	543.439	3.578	0	40	KHAB	
COC(=O)c1sc(NC(=O)COC(=O)c2cccc(NS(=O)(=O)/C=C/c3ccccc3)c2)c(C(=O)OC)c1C	97980101	SVAHBKCGARTPOD-OUKQBFOZSA-N	572.617	3.838	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	100189843	GFQRMPUKWQWYDM-RISWYLRJSA-N	552.649	3.700	0	40	KHAB	
Cn1cc(C(=O)N2CCC(Cc3ccccc3)CC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1	102921227	SKWPZKICLPMWMU-UHFFFAOYSA-N	542.105	3.679	0	40	KHAB	
CCOC(=O)c1nn(-c2ccc(Br)cc2)c(=O)c2c(N)c3c(cc12)C(=O)N(c1ccccc1)C3=O	103633215	JZUHYVXLGIBRJM-UHFFFAOYSA-N	533.338	3.708	0	40	KHAB	
CCCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC	106770046	HXTKMRXFJXGQCO-WJDWOHSUSA-N	530.384	3.747	0	40	KHAB	
O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	198274452	QXSROSRKCXGXBL-UHFFFAOYSA-N	657.008	3.631	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Br)cc(Br)c3O)C2=O)c1	210838560	KJGQDRQUJLPFON-VIZOYTHASA-N	509.154	3.757	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222538921	DNXZQTSYOAKGAF-HSZRJFAPSA-N	537.126	3.902	0	40	KHAB	
C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1)c1ccccc1	222645542	UPSZPSJSOMVORE-NRFANRHFSA-N	521.639	3.909	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	222680684	XDLXKNFQQQWJIX-RUZDIDTESA-N	572.525	3.764	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	223105897	CMVRBDOCZNLLIT-QZTJIDSGSA-N	512.047	3.886	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223338736	GVZNKDJOCIZDNB-NRFANRHFSA-N	512.047	3.967	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	224011749	MDGFICQPEXNBPG-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224108280	FTNOCNVUMQPXGS-NRFANRHFSA-N	517.667	3.891	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	224579761	IIWMHOARPCPUMK-VWLOTQADSA-N	517.692	3.802	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224659725	LZMOTNGROWXRKJ-FQEVSTJZSA-N	587.645	3.873	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225200371	NZOCUYXFZYFKAA-IBGZPJMESA-N	560.072	3.716	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	225420047	WDXYFYIWRGVTDY-OAQYLSRUSA-N	541.645	3.810	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	225425701	VARKBESHXWLODA-HXUWFJFHSA-N	527.618	3.501	0	40	KHAB	
O=C(NS(=O)(=O)c1ccccc1Br)[C@@H]1OCC(=O)N(Cc2ccc(F)cc2)[C@@H]1c1ccccc1	257324541	WPEPTRUZBNFIAW-DHIUTWEWSA-N	547.402	3.562	0	40	KHAB	
CCn1c(=O)oc2cc(NC(=O)CN3CCC4(CC3)CN(S(=O)(=O)Cc3ccccc3)C(C)(C)C4)ccc21	257344042	ZVNFBNTXZBOTGY-UHFFFAOYSA-N	540.686	3.649	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)c2ccccc2OC)cc1	260754909	RHMOGWMBXRKCPJ-JOCHJYFZSA-N	553.681	3.841	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	260892047	CYSFOXIDFYPBMG-XXBNENTESA-N	508.084	3.991	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	261017965	VTXCYTZZEDLAIB-YADHBBJMSA-N	517.692	3.882	0	40	KHAB	
O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1	408587009	AURDUUSWVJGXLM-DEOSSOPVSA-N	502.011	3.718	0	40	KHAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3cc(Br)ccc3Br)n2C)cc1	408596033	MQGILVGNNYCSJC-UHFFFAOYSA-N	583.306	3.938	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1	408623705	SOWBZANTIRYBPT-OAQYLSRUSA-N	507.612	3.814	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3c(O)ccc4ccccc34)c2=O)=N[C@@H]1c1ccc(OC)cc1	408733064	VMVFUBUXFFQUMS-LWUPDDLQSA-N	500.576	3.775	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC	409082519	SSCRXLJJCRGDEL-ZNRKBWGRSA-N	613.692	3.833	0	40	KHAB	
Cc1cc(I)cc(C)c1NC(=O)CSc1nnc(CNC(=O)c2ccccc2)n1C	409152738	GCOHIIYQDHOWEP-UHFFFAOYSA-N	535.411	3.697	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409160382	WRMJZAMRYMXFKJ-YMSBRDKKSA-N	557.619	3.722	0	40	KHAB	
Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1	409183488	TYDPPRABOJERLP-UHFFFAOYSA-N	526.011	3.993	0	40	KHAB	
COc1cc([C@@H](CC(=O)NCCc2csc(-c3cccnc3)n2)c2oc(C)cc(=O)c2O)ccc1O	604404819	SLFOTZKUDBSKNK-LJQANCHMSA-N	507.568	3.767	0	40	KHAB	biogenic
COCc1nc2ccccc2n1CC(=O)N1CCN(C(C)C)CCCN(S(C)(=O)=O)c2cc(Cl)ccc2C1	643560418	QTGWSAQSFGJTOC-UHFFFAOYSA-N	562.136	3.745	0	40	KHAB	
CN1CCCCCCCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NCCCN2CCOCC2)CCC1=O	643578551	YHZYEEAXFDXIEZ-MHZLTWQESA-N	558.764	3.765	0	40	KHAB	
CCn1c(SCC(=O)N2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)C[C@H](C(C)C)[C@H]2c2cccc(OC)c2)nnc1-c1ccco1	643913213	LHOIYVSSJSHDQU-ZTSULRAGSA-N	701.887	3.897	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)Nc3ccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc3)CC2=O)cc1	2065174173	YHAQLNGYPHPMJR-OAQYLSRUSA-N	516.573	3.788	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1cccc(OC)c1	2168536	GNZJUDRHUOKKDT-FBRKSOCZSA-N	556.640	3.961	0	40	KHAB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1	2261437	NUMFLZDRYSMYGQ-UQQQWYQISA-N	519.586	3.511	0	40	KHAB	
Cc1c(-n2c(SCC(=O)O)nnc2-c2ccccc2Br)c(=O)n(-c2ccccc2)n1C	2654055	OUFJHSKXFNBCQO-UHFFFAOYSA-N	500.378	3.671	0	40	KHAB	
O=C(CC[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1	2965568	APTRSTSCRHALAU-IBGZPJMESA-N	516.545	3.664	0	40	KHAB	
COc1cc(CCC(=O)OCC(=O)Nc2ccc(I)cc2C)cc(OC)c1OC	3241960	HGEMQYCTAPCMFM-UHFFFAOYSA-N	513.328	3.740	0	40	KHAB	
Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(=O)n(-c2ccccc2)n1C	6132292	ANMAVMURHLHRCZ-QGZVFWFLSA-N	540.623	3.531	0	40	KHAB	
COc1cccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(F)cc2)c1	6134469	FZLIMVRXBNGNIO-QFIPXVFZSA-N	527.622	3.518	0	40	KHAB	
CCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccco2)cc1	6481072	ADQHNSHQJQHSOU-HXUWFJFHSA-N	513.620	3.899	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@@H]1c1ccc(F)cc1	8400214	BZQHHDHVMMFOGE-XSZPGNIMSA-N	546.576	3.984	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)c(Cl)c1	12709038	XACCVNWCEGDFLY-OFBQKKGOSA-N	513.994	3.642	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	13648891	YTYDXWIBKWQZFC-UHFFFAOYSA-N	533.691	3.536	0	40	KHAB	
CC(C)C[C@@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]12	13690471	SISIIDQFSYFRAF-DIKZQZFXSA-N	508.553	3.906	0	40	KHAB	
CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)[C@@H](C(=O)NCCC(C)C)c1cccnc1)OCO2	17357119	NKXYCCDTKMXLEO-MUUNZHRXSA-N	542.596	3.694	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)cc2c1	19941332	PVSAVWKOVDMILW-KCWPFWIISA-N	513.646	3.530	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccccc2F)cc1	22323905	OXFJJJVTQAQPRL-GOSISDBHSA-N	504.605	3.610	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	60028253	OQTPGCVECLDWCQ-UHFFFAOYSA-N	581.676	3.737	0	40	KHAB	
COc1ccc(C(=O)NCCC(=O)N[C@@H](CCSC)c2nc(-c3ccc(F)cc3)no2)cc1OC	61997073	MZOQCRPZVPWMGT-SFHVURJKSA-N	502.568	3.623	0	40	KHAB	
CCN(Cc1ccccc1)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1	67337526	NPCWGZYPXWVASU-UHFFFAOYSA-N	516.067	3.730	0	40	KHAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CCn4nc(C(F)(F)F)c(Br)c4C4CC4)[C@@H]3SC2)s1	97949156	FIPNOHHWGSZXDU-UGSOOPFHSA-N	653.528	3.623	0	40	KHAB	
CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21	97982527	KTNLXTUDDUMMJV-GFCCVEGCSA-N	535.372	3.542	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC3CCCCC3)c3ccco3)n2)cc1OC	100276970	HBWVVCJISOTBFN-GDLZYMKVSA-N	602.648	3.898	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2OC)C(=O)Cn2nnc3ccccc32)cc1	100335301	APNUOFKZZDQUHM-FUFSCUOVSA-N	543.624	3.514	0	40	KHAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(C)ccc21	100876073	RVHJCBXRVXKACZ-DQSJHHFOSA-N	535.647	3.672	0	40	KHAB	
CC1(C)c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@@H]1C[C@@H]2[C@H]2C(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C(=O)[C@@H]21	101175254	PQHQDFWODJHZDU-LJFFPRQNSA-N	537.585	3.713	0	40	KHAB	
Cc1c(Cl)cccc1-n1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nc2ccccc2c1=O	103089599	FFTYAKCUVJXZGS-UHFFFAOYSA-N	526.018	3.726	0	40	KHAB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)OCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)N(COC(=O)[C@@H](Cc4ccccc4)NC(=O)OC(C)(C)C)C(=O)[C@@H]3[C@H]12	150421821	NHRGBYUCNXYHPJ-JGZUXJBBSA-N	826.900	3.524	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222598286	WQBYLVOCUHGPIU-XUZZJYLKSA-N	545.702	3.726	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	222659040	QWHBTECKQLEMED-VWLOTQADSA-N	572.525	3.910	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223078600	UTJCQURGTKBZPD-HSZRJFAPSA-N	516.708	3.558	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223114604	MRYOMFBNPIJZRN-AREMUKBSSA-N	565.692	3.738	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223286611	CLVVOJYZDSKZOY-QFIPXVFZSA-N	533.691	3.500	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223338077	PZKKNAWKFPIURC-HXUWFJFHSA-N	524.083	3.837	0	40	KHAB	
CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223463572	QXMWEMVBNSVUQL-HHHXNRCGSA-N	523.630	3.715	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223654372	WPCINDGKIWIVIU-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	223701743	INNKSTQGTRLWSF-GOSISDBHSA-N	502.036	3.813	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223820073	HWODFWZEJGPBCJ-GOSISDBHSA-N	539.073	3.568	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224026635	PUAWRNQHFMFVTK-SANMLTNESA-N	547.718	3.974	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224939246	VSTKMNDVYKCIPP-INIZCTEOSA-N	547.480	3.689	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224962702	RQNCJRZCTARPQU-QFIPXVFZSA-N	529.703	3.944	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)CC2)cc1C	226080721	AJSIDFCZCBGLNQ-MUUNZHRXSA-N	563.676	3.515	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@H]3C2=O)cc1	247960623	VKCGAKGSUZPTSS-RPQPUBLWSA-N	554.006	3.947	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	261013194	UTFKOMVUTVCZGH-PMACEKPBSA-N	552.535	3.898	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	261042895	YYFNHRBUDGPXQM-NFBKMPQASA-N	533.691	3.582	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3ccccc3)CC2)cc1C	408552227	PKYOPYFDIQNEGN-UHFFFAOYSA-N	507.656	3.586	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(=O)(=O)c1ccccc1	408628278	VVCFZHJOVIYIEP-OAQYLSRUSA-N	537.638	3.746	0	40	KHAB	
Cc1c(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl	408677702	DYMVPBPIIWKUQV-RDCBPCMLSA-N	523.811	3.724	0	40	KHAB	
CNc1c(I)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1I	408902530	JFHHYSHJOOYDFH-ZSOIEALJSA-N	559.170	3.708	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409040740	UHVFCEVXGZJYAG-BHSBJAHRSA-N	608.454	3.792	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Cl)c3)c(=O)n2[C@H]1c1ccccc1OC	409100978	ODCFBIOXZUUFDX-FCKOQQNDSA-N	526.058	3.774	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)cc1	409264878	LNXBAOCHFWJBRV-UHFFFAOYSA-N	561.682	3.568	0	40	KHAB	
CCOC(=O)[C@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC	409399128	GASBXCBEGYVFGM-NWRYFCBHSA-N	520.922	3.542	0	40	KHAB	
CNC(=O)C12CCCCN(C(=O)c3cccc4cc[nH]c34)CCOc3ccccc3C(=O)N(CC1)CC2	643574534	ZJUFAZAFYMIPRA-UHFFFAOYSA-N	502.615	3.841	0	40	KHAB	
O=C1N[C@H]2CCN(C(=O)CCc3ccc(F)cc3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037885034	RNSUFFCAVXDSGS-XNFLFYSQSA-N	561.698	3.966	0	40	KHAB	
Cc1ccccc1[C@@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	1341883	ATDYOEGZTRVIGF-KMRXNPHXSA-N	527.581	3.538	0	40	KHAB	
CCC(C)(C)n1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1373740	LLMLYSXLFWNHKQ-UHFFFAOYSA-N	504.591	3.642	0	40	KHAB	
Cc1ccc(-c2csc(NC(=O)COC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc1	2649771	PKYNAPSZTMGRHD-UHFFFAOYSA-N	505.643	3.763	0	40	KHAB	
Cc1ccc(Nc2nnc(SCC(=O)Nc3ccc(C)cc3S(=O)(=O)N3CCOCC3)s2)cc1	3240000	ACTRYYWJDCRGRW-UHFFFAOYSA-N	519.674	3.650	0	40	KHAB	
CCOC(=O)[C@@H](Cc1ccc(OC(=O)[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(C)C)cc1)NC(=O)OCc1ccccc1	4016581	YKLAYXMOIRGZMG-AOYPEHQESA-N	599.681	3.658	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1ccc(C)cc1	6631456	PDXZJFFQXDILDO-HSZRJFAPSA-N	521.643	3.978	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1	7059162	RHKWGJQUTFMCEM-QHCPKHFHSA-N	533.585	3.676	0	40	KHAB	
COC(=O)c1c(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)sc2c1CCC2	8867543	FNSPBOPOABHPBS-UHFFFAOYSA-N	509.968	3.832	0	40	KHAB	
COc1ccc(CCNC(=O)CSc2nnc3n(-c4cccc(OC)c4)c(=O)c4ccccc4n23)cc1	14092974	QYYYLGRBQNHHOR-UHFFFAOYSA-N	515.595	3.502	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1C	20009208	QEMKFVODKKPVQC-WMZHIEFXSA-N	512.628	3.788	0	40	KHAB	
CC(C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	20490629	HXRQZCJSGRSVMV-UHFFFAOYSA-N	522.465	3.768	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1ccc(C)cc1	59964007	BJWTUQFIIGGBPO-FQEVSTJZSA-N	530.668	3.870	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1	60043124	ZBHPCVYKNMLQOG-UHFFFAOYSA-N	529.640	3.557	0	40	KHAB	
Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccc(Cl)cc1Cl)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	97957176	NXKWLMKNJFUVHM-CQVUMHHCSA-N	526.380	3.542	0	40	KHAB	
Cc1ccc(C)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)N2CCCc3ccccc32)c1	97985183	MCFDGNMXZMJYLS-UHFFFAOYSA-N	660.822	3.907	0	40	KHAB	
COc1cc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc(OC)c1OC	100309535	RRMRWBMXANBYBA-DEOSSOPVSA-N	581.695	3.914	0	40	KHAB	
COc1ccccc1CN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCc1ccccc1)c1ccc(F)cc1	100310237	PQZRTILTYRUFBW-DEOSSOPVSA-N	547.612	3.672	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1N	100324105	YDWWGTKTSCONJG-QFIPXVFZSA-N	539.539	3.946	0	40	KHAB	
Cc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccc(OC(=O)c4ccnn4C)cc3)[C@H]2C1=O	101179787	MEHWUOBAAVYLLW-ZNZIZOMTSA-N	508.534	3.999	0	40	KHAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)Nc1c(Cl)cccc1Cl	103057662	VWHMMPNHWCJHPP-UHFFFAOYSA-N	556.468	3.800	0	40	KHAB	
CCCCc1ccc(-n2c(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nc3ccccc3c2=O)cc1	103083093	WMILMHLHIKOIBG-UHFFFAOYSA-N	550.706	3.827	0	40	KHAB	
O=C(Nc1ccc(Cl)cc1)Nc1nnc2nc(C(C(=O)c3cccs3)c3nc4nnc(NC(=O)Nc5ccc(Cl)cc5)n4[nH]c3=O)c(=O)[nH]n12	150409738	UAOSBZWIRCOXAO-UHFFFAOYSA-N	733.518	3.610	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222686238	VTPYJIBNYPBVDI-OAQYLSRUSA-N	572.511	3.863	0	40	KHAB	
CCCSc1nnc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)s1	223192492	NFZVPBINYLSLQI-UHFFFAOYSA-N	508.647	3.891	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223718693	ADNYBRQJIOPQBE-QHCPKHFHSA-N	533.691	3.502	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224001354	GXQBZTNBARWFGG-SANMLTNESA-N	525.646	3.758	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224449570	SRZORICQMDOVSH-QFIPXVFZSA-N	547.718	3.830	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224627135	KJSWCADVEKDABQ-VWLOTQADSA-N	557.713	3.870	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224797963	PIANCAIUEFIOMC-IBGZPJMESA-N	506.068	3.972	0	40	KHAB	
Cc1cc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)ccc1Br	224820339	UIIADJWLIVZPRN-UHFFFAOYSA-N	508.482	3.826	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224968552	FZEPRPRRFJRIAU-QHCPKHFHSA-N	508.084	3.583	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225206874	AXHJHIVIMSMXOD-XMMPIXPASA-N	561.676	3.619	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2nnc(SC)s2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	225253876	AQKUBQOGIKMUKG-UHFFFAOYSA-N	524.646	3.510	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	225454160	MPHKODDBYIHZHP-IBGZPJMESA-N	574.497	3.816	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225479247	FSJIDUARAOZVOR-ISKFKSNPSA-N	516.708	3.638	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1c1ccc2c(c1)OCO2	230045958	RGTCLZAHQBUAES-BJWNKAMFSA-N	540.963	3.718	0	40	KHAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]43)[C@@H]12	245229089	MYARFUYQQBTIGY-IEGRFRLISA-N	528.652	3.563	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccccc3)c3sc(=O)[nH]c3S[C@@H]12)Nc1ccccc1	245229276	SHFMNAWLQKWCPP-SFUHOGEXSA-N	517.632	3.548	0	40	KHAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CC(=O)Nc6ccccc6)C(=O)[C@@H]54)[C@H]23)cc1OC	245241404	CXKXDIGSZQWDCA-DFFFTJPKSA-N	577.684	3.566	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	260958188	KUYOXMDJNMKUKC-JPYJTQIMSA-N	568.534	3.946	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	261048458	ZRHZFTNFWOPVHR-OFNKIYASSA-N	533.691	3.500	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4C)CC3)cc2)cc1	408681610	YOSWJUVBNJRFEN-UHFFFAOYSA-N	557.694	3.985	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(OCC(=O)O)cc3)c2=O)=N1	409031323	AQOLZAZVFYIOJQ-NQDYMZAQSA-N	571.051	3.704	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(OC)c(OC)c(OC)c4)c(=O)n32)cc1	409035595	QDZSYCKXRNVPEP-XXMKCSCWSA-N	552.649	3.611	0	40	KHAB	
CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(I)c1OCC(=O)Nc1cccc(C)c1	409046495	KXQPMEHWLKKUFK-UHFFFAOYSA-N	553.349	3.745	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409086591	FMAIGNQSVQHBGH-BJJGPXNVSA-N	561.454	3.870	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1I	409411663	YRXCDHAIRKCSNH-UHFFFAOYSA-N	544.392	3.901	0	40	KHAB	
CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc(CC(N)=O)cs1	604404792	LEOZRPADIDTIEG-XLMXUNNDSA-N	637.759	3.813	0	40	KHAB	biogenic
Cc1ccnn1CCC(=O)N1CCCCOc2ccc(Cl)cc2C(=O)N(C)[C@@H](C)C(=O)N(C)CCCC1	643558514	FIEBGKGOJJWLEL-NRFANRHFSA-N	532.085	3.636	0	40	KHAB	
COc1cc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CNCCOCCO3)cc(OC)c1OC	643584747	REMZFUINDWDNRD-UHFFFAOYSA-N	506.599	3.732	0	40	KHAB	
COc1ccc(CCN2C[C@H](O)C(C)(C)COCCC[C@H]3CN(CC4=CCCOC4)CC[C@H]3CC2=O)cc1	1534613525	VWFFCVBIHACKNL-YCVJPRETSA-N	528.734	3.939	0	40	KHAB	
COC(=O)C1=C(N)n2c(s/c(=C\c3ccc(Cl)cc3Cl)c2=O)=C(C(=O)OC)[C@@H]1c1ccc(Cl)cc1Cl	2590020	QJMNZMLAJOPESW-BOVGMKJQSA-N	586.280	3.774	0	40	KHAB	
Cn1c(=O)c(-c2ccnn2-c2ncc(C(F)(F)F)cc2Cl)nn(-c2cccc(C(F)(F)F)c2)c1=O	3105032	RDGUQPJFQFBKMW-UHFFFAOYSA-N	516.789	3.870	0	40	KHAB	
CCOC(=O)N1CCN([P@@](=O)(Nc2ccc3[nH]/c(=N\C(=O)OC)[nH]c3c2)Oc2ccccc2)CC1	5723175	UJLSCGKUDJOFCY-PGUFJCEWSA-N	502.468	3.536	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccncc1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074752	AGTRHWFAOSGKNM-XMMPIXPASA-N	501.566	3.559	0	40	KHAB	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccccc4OCC)C(=O)[C@H]3C1(C)[C@@H]1C(=O)N(c3ccccc3OCC)C(=O)[C@@H]21	6631508	GTVSMISIUWRXAW-VQDJYMROSA-N	586.641	3.925	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2ccc(Br)cc2)cc1	10277546	HARAOXOIHJUWDY-UHFFFAOYSA-N	508.482	3.945	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c(OC)c1	13030005	FUGFPYLEYRPPEH-MHZLTWQESA-N	517.586	3.870	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@H]1c1ccc(F)cc1	14186339	PYXKWXPDDQEIGB-VOZFUJEASA-N	509.603	3.767	0	40	KHAB	
O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1	15226214	PBEPRJAVQJZXJD-UHFFFAOYSA-N	514.445	3.993	0	40	KHAB	
C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)C(=O)N(C)Cc1ccccc1	15934664	KNUVGFSHCXFTPA-KRWDZBQOSA-N	512.550	3.696	0	40	KHAB	
COc1ccc(CCNC(=O)CSc2nc3ccccc3c3nc(CCN4CCCCC4)nn23)cc1OC	17337706	AXOUGHZHIFQDCL-UHFFFAOYSA-N	534.686	3.774	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(-n3c(S)nnc3-c3cc(-c4cccs4)n[nH]3)cc2)n1	18191315	IKWRSNIOFBGNRI-UHFFFAOYSA-N	510.630	3.882	0	40	KHAB	
COc1ccc([C@H](CC(=O)N2CCN(Cc3ccccc3)CC2)N(C)S(=O)(=O)c2ccccc2)cc1	19936155	LKJBRFNPGJBOMT-MHZLTWQESA-N	507.656	3.792	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	19940619	BCOZZCHIXHEDDI-VWLOTQADSA-N	503.582	3.689	0	40	KHAB	
CCCCNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(OC)cc3)N2C1=O	20642737	JINABEIPOZNSDM-NRFANRHFSA-N	507.616	3.722	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1ccccc1	22306394	SCNKXERWHPTTQV-IBGZPJMESA-N	516.641	3.562	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1	59838065	SHLROOJSIWMUNV-UHFFFAOYSA-N	601.747	3.699	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)c2)cc1	59852002	KVACIPQAIRFABK-UHFFFAOYSA-N	557.694	3.584	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccccc2)cc1	59924255	PNXMBHZETQZOFB-UHFFFAOYSA-N	567.649	3.510	0	40	KHAB	
CN(C)/C=c1\sc2c(S(=O)(=O)c3ccc(Cl)cc3)cc(C(=O)c3ccc(Cl)cc3)n2c1=O	62651456	GDKHCXXWHUXCNG-PDGQHHTCSA-N	507.420	3.750	0	40	KHAB	
O=C(COC(=O)COc1ccc(I)cc1)Nc1ccc(Br)cc1F	72330994	WVCOBXOJXKVJIV-UHFFFAOYSA-N	508.081	3.754	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@H](CC(C)C)N[C@]4(C(=O)N(CC(=O)N5CCc6ccccc65)c5ccccc54)[C@@H]3C2=O)cc1	98007364	PGZILDWXWNYEMZ-DILHWWIPSA-N	605.695	3.600	0	40	KHAB	
COc1cc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc(OC)c1OC	100310149	NBGGBCHZZQUUTN-QFIPXVFZSA-N	569.684	3.770	0	40	KHAB	
Cc1cc(C)cc(-n2c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nnc2-c2ccc(Br)cc2)c1	102864736	YSOYEPLWCFVGEE-SFHVURJKSA-N	535.489	3.709	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)cc2)c1	103101309	CGNSXUFSCINABV-QFIPXVFZSA-N	615.730	3.618	0	40	KHAB	
O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	198273810	MXCFQGAJUIWRNC-UHFFFAOYSA-N	657.008	3.631	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccc(F)cc2)cc1	215949379	GHVGNDALHDFKBZ-UHFFFAOYSA-N	555.613	3.559	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(Cl)cc4)CC3)cc2)n1	216314200	KETCXSFRPHLWIR-UHFFFAOYSA-N	578.116	3.728	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222624610	RPSYKLPZVDBXRW-OAQYLSRUSA-N	531.572	3.943	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1	222943069	XIJWYKWSHAEIRB-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223102035	VIYMWRIJZATGEC-RUZDIDTESA-N	558.100	3.891	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223257361	WROAHPXTKBTFQM-QGZVFWFLSA-N	542.471	3.688	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC)c2ccccc2)cc1	223393769	SYGMHFWHIYLWTH-MHZLTWQESA-N	553.681	3.843	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224003948	UCLHRRLBKULHPD-QHCPKHFHSA-N	524.083	3.838	0	40	KHAB	
CC(C)Sc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)s1	224093941	FWIAEZLDEKGDPE-UHFFFAOYSA-N	524.621	3.783	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3cc(OC)ccc3OC)Oc3ccc(C)cc32)cc1	224162852	JLWYHHUGXUEIBX-QYBDOPJKSA-N	526.611	3.855	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	224325886	XZGURWUWMSZGQH-QGZVFWFLSA-N	514.475	3.949	0	40	KHAB	
Cc1cccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)c1	224359500	PDTINXKPYKMWEQ-UHFFFAOYSA-N	571.721	3.560	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224685358	PZINNFDLUVVILU-INIZCTEOSA-N	589.350	3.920	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	225218066	XHBFAZKJQSLVPG-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225242844	AYSPWFYLGHLUIX-SFHVURJKSA-N	584.533	3.566	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225637544	CMCVBECXIZUGNE-XMMPIXPASA-N	554.068	3.651	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)cc1	260754371	QLMKTSAKFNOHLF-JOCHJYFZSA-N	583.707	3.850	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260757964	CRLGTAMESUORHX-JOCHJYFZSA-N	529.703	3.944	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)NC1CCCC1)S(C)(=O)=O	260809415	RUDDZBMZOWUPPU-XMMPIXPASA-N	545.702	3.726	0	40	KHAB	
COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@H](C)C(=O)NC2CCCC2)c1	260826133	YLVPSXSGWLOFFC-OAQYLSRUSA-N	537.682	3.945	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260904852	VWFRJXWRASTZMY-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
COc1ccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1	408577996	JVULQUMTYZYUDZ-UHFFFAOYSA-N	565.380	3.780	0	40	KHAB	
C[C@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	409000746	FQQMZKIZYOVWFT-DQLDELGASA-N	526.440	3.876	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)ccc1OCC(=O)N1CCOCC1	409196649	QRJXNBSXAMDCER-QRVIBDJDSA-N	574.055	3.960	0	40	KHAB	
CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CN(C(=O)c3ccc(C(F)(F)F)cc3)CCO2)CC1	2037905332	HWKNZXBYNRJZTB-VWLOTQADSA-N	539.982	3.813	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@H]1c1cccs1	707226	NWCATMGOOWODBY-XGHXRCDJSA-N	596.468	3.569	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCCC3)c3cccs3)n2)o1	888508	UKRMSRVILXIQDU-CVDCTZTESA-N	512.636	3.501	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O	1375330	ONNBHTNGEUJIJW-RUZDIDTESA-N	502.619	3.891	0	40	KHAB	
Cc1ccc(C(=O)N[C@H](NC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(Cl)(Cl)Cl)cc1	2140411	FHNNLNVJOSXFHS-PTSWNOGYSA-N	513.878	3.577	0	40	KHAB	biogenic
COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@H]1c1ccccc1Cl	2257691	IPXMNNSPEWKMMG-JOCHJYFZSA-N	510.974	3.938	0	40	KHAB	
Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(c1ccc2c(c1)OCCO2)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccncc1	6445397	PIUBIMFWISEJEC-AJTFRIOCSA-N	620.732	3.637	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)[C@H](C)n2c(-n3nc(C)cc3C)nc(CC)cc2=O)c(C(=O)OCC)c1C	8768955	RYHLDBGRKSPLPH-INIZCTEOSA-N	529.619	3.531	0	40	KHAB	
Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)c1	9193684	DAUHZEHAZNXDMN-WXVAWEFUSA-N	517.655	3.909	0	40	KHAB	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@@H](OP(=O)(O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	12654171	RUEZRUSCFUKLOZ-RJIPSCKYSA-N	512.536	3.861	0	40	KHAB	biogenic
Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)NC[C@@H](c3ccccc3)N(C)C)nnc12	13100666	PKLLNDOYRLREJY-DEOSSOPVSA-N	512.639	3.853	0	40	KHAB	
CCOc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	17376516	JESUEJPZAAUGHQ-QDPGVEIFSA-N	581.691	3.964	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]2)c1	20861035	KNKFQOPAOROUME-UHFFFAOYSA-N	517.629	3.648	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1c1cccc(Cl)c1)[C@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	35385005	WNWIIVPZYVWOSI-HZTMJRFTSA-N	508.965	3.880	0	40	KHAB	
CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(OC)c(OC)c3)[nH]c2=O)cc1	46016347	LDSNYMVSRAGDAL-UHFFFAOYSA-N	517.629	3.693	0	40	KHAB	
COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)NCc4ccc(Cl)cc4)c3N)n2)cc1OC	46914848	IPELAUJPUYIENJ-UHFFFAOYSA-N	514.995	3.891	0	40	KHAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)C)CC1	70687604	XOMFYQPMWQQPMN-QDSKXPNFSA-N	562.777	3.890	0	40	KHAB	biogenic
CC(=O)N[C@H](Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(c2c(Cc3ccccc3)c(C)nc3ncnn23)CC1	100472208	UYNVMZQJKPBPHA-GDLZYMKVSA-N	553.711	3.979	0	40	KHAB	
Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N([C@@H](CC(C)C)C(=O)O)C(=O)[C@H]45)[C@@H]32)cc1	100864395	RZEQDWUQVYCUPE-VKCHCZRYSA-N	512.653	3.717	0	40	KHAB	
COC[C@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	101656811	GHWRHWABXYJMCO-KKSFZXQISA-N	541.605	3.589	0	40	KHAB	
COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2C)cc1OC	109288364	WHKNNWCMJFAUME-UXBLZVDNSA-N	560.474	3.964	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222409426	MYJAITDTEUXNMM-JOCHJYFZSA-N	553.681	3.679	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223039621	VJHBUPCCSKUDMY-QFIPXVFZSA-N	545.702	3.646	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223255579	YDNJGFWOIXWHGA-QFIPXVFZSA-N	531.675	3.602	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223470550	BGGXHZBVKNMDOV-RUZDIDTESA-N	529.609	3.507	0	40	KHAB	
C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	224294089	CXHVHLYKAJLAKO-QFIPXVFZSA-N	587.720	3.613	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224451527	GSLUIIYOJCUGIQ-HXUWFJFHSA-N	560.500	3.720	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224452017	WEFBNZPLZZKCPI-LJQANCHMSA-N	518.438	3.842	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224567926	WSJYOSOSGPJWOS-QHCPKHFHSA-N	508.084	3.994	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224660103	ZVSYGVHXHBDWCK-LJQANCHMSA-N	597.519	3.923	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	224714448	AOPPXDDGGITFAO-QHCPKHFHSA-N	508.084	3.994	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC	224743779	UIDKLICDMPRHMU-SFHVURJKSA-N	596.544	3.708	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	225005012	ARYLVRIQBSDZBR-NRFANRHFSA-N	533.691	3.584	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225189751	TXUSQVJUWDNEBZ-IBGZPJMESA-N	509.619	3.845	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	225241191	MUYRRZRHCGLCRP-IBGZPJMESA-N	538.508	3.857	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225283608	GTIIEUVGXAUNDS-KWXIBIRDSA-N	515.654	3.884	0	40	KHAB	
CCN(CC(=O)Nc1ccc2c(c1)N(C(=O)c1ccc(OC)cc1)CC2)S(=O)(=O)c1ccc(F)cc1	226056317	HHNSJUNLEJPZLF-UHFFFAOYSA-N	511.575	3.687	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260717319	FWCSYDFMSPKSPI-HXUWFJFHSA-N	521.655	3.713	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	260737179	LJTGJZVRHYRUHX-HSZRJFAPSA-N	627.760	3.901	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1	260737319	MCJOTAMSXZGBGF-JOCHJYFZSA-N	553.681	3.841	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260993181	CZZNYBOVDJKKMP-HOTGVXAUSA-N	516.010	3.716	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(OC)c1	261025765	WGRRTDVNJBYBAO-GOSISDBHSA-N	596.544	3.708	0	40	KHAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4cccc(C)c4C)CC3)cc2)cc1OC	408596419	UVOUCMUHDBRTRW-UHFFFAOYSA-N	567.708	3.569	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(OC)cc3)C(C)C)n2C)c1	408596757	VQKRTUKGOGEBRB-JOCHJYFZSA-N	525.631	3.858	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)C1	408700829	MPRNDWDSOGSTRJ-GOSISDBHSA-N	534.631	3.662	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408820895	AFTBPTIROYHSOW-ZVYKEMNCSA-N	605.894	3.986	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cccc5ccccc45)c(=O)n32)cc1OCC	408935381	DQTLDHRLKNVKMX-GAZVVYGOSA-N	514.603	3.969	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC	408956150	YVHFWJGJDKUZFT-ORVZPOCUSA-N	736.581	3.761	0	40	KHAB	
COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1OC	408983782	COQZZLVUECKFSW-IVNHJSRESA-N	511.603	3.891	0	40	KHAB	
CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n21	409018411	UXKXVRNMFWGEQL-JDCXBEBJSA-N	587.492	3.595	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409088013	VOHDIUGEIRPCNI-RQLGBQGVSA-N	557.466	3.886	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c2=O)=N1	409160044	SEHMVKALMMFFFF-SVXDAGRPSA-N	633.767	3.987	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2c(OC)ccc3ccccc23)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c2=O)=N1	409167801	JRSMGBMZPGPVKC-ZRXICNQRSA-N	655.773	3.978	0	40	KHAB	
CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O	409183879	ULFMHTVJWZHRRO-KRWDZBQOSA-N	577.236	3.581	0	40	KHAB	
CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	409356860	GZBZSEGHDIFONJ-UHFFFAOYSA-N	508.387	3.964	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)ccc1OCC(=O)N1CCOCC1	409372109	CPNYQIBLBUCQLC-IWIPYMOSSA-N	567.664	3.923	0	40	KHAB	
O=C(O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1I	409385840	KFAMZODMPUPXHU-ZSOIEALJSA-N	609.236	3.566	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(C)cc3)S(C)(=O)=O)cc2)cc1	409411009	SFBYSZHHCRPSBH-LJQANCHMSA-N	531.656	3.988	0	40	KHAB	
CN(C)c1cccc([C@@H]2CCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)n1	643558951	XEMPCLOEMINEIK-SANMLTNESA-N	533.717	3.815	0	40	KHAB	
CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCCn3ccnc3)Cc3ccccc31)N2Cc1ccncc1	643567523	JQTKGRUUGGHAOT-SXOMAYOGSA-N	500.647	3.877	0	40	KHAB	
CN(C)c1cccc(C(=O)N2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)c1	1615108587	WGWPPHCSKGZSGV-XNFLFYSQSA-N	558.723	3.574	0	40	KHAB	
CCCNC(=O)[C@@H]1CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CCCCCCOc2ccccc2C(=O)N1	1615157287	KNZOWENSEMQDFK-CHQNGUEUSA-N	663.860	3.761	0	40	KHAB	
Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)[C@@H](N)Cc2cccc(Cl)c2)CC1	2037883900	DPEQRHPNPBUWEX-VWLOTQADSA-N	555.119	3.626	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ncnc4sc5c(c34)CCCC5)CC2)cc1	1017550	RTMLZBQPJBUQKD-UHFFFAOYSA-N	502.687	3.504	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2162655	NVHCGJYYIFFKON-ZUCAMLDZSA-N	570.623	3.682	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1	6511973	BGQHSNOQZRRGST-SSEXGKCCSA-N	620.780	3.727	0	40	KHAB	
COc1ccc(C(=O)NCCCNC(=O)c2ccc(OC)c(Br)c2)cc1Br	12289860	SJRFXNMGGFNSLK-UHFFFAOYSA-N	500.187	3.779	0	40	KHAB	
CC(C)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccn2C)cc1	12480297	YHSIKSXHLOBRKB-NEKDWFFYSA-N	514.630	3.963	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(C)cc1	12481494	DHMNRUCIUADPTQ-PWUYWRBVSA-N	527.625	3.814	0	40	KHAB	
O=C1N[C@@H]2CS[C@H](CCCCC(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)[C@H]2N1	12568275	BCVWLAYSDSIVNI-OYRHQHFDSA-N	514.642	3.924	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1cc(OC)ccc1OC	13031952	GUOFKZJAEAHLOO-SANMLTNESA-N	518.618	3.866	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccc(C)cc2)c1	20060820	IBYUJXNHDXJUAW-UHFFFAOYSA-N	527.618	3.695	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)c(C)c1	20061107	HULNHYCUHRQXOD-UHFFFAOYSA-N	505.593	3.648	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Br)c3O)c(=O)n2[C@@H]1c1ccccc1	100305914	JIDFJGTVGSHEKS-RPXHZFJKSA-N	533.831	3.920	0	40	KHAB	
C[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1	100380651	NNPIPOHDQNEIQO-CPJSRVTESA-N	545.683	3.966	0	40	KHAB	
O=S(=O)(NC1CCCCCC1)c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccccc5)c4n3)CC2)cc1	100446607	QTWOCOIPLKQXKT-UHFFFAOYSA-N	625.777	3.545	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@H]3C2=O)cc1	101502959	ILIWLGIVKAWZIS-GMVMSBRFSA-N	533.588	3.602	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	105498138	YDKUPYAFQFAJKM-IZBTWGKQSA-N	601.475	3.503	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)S(=O)(=O)c2ccc(F)cc2)cc1	107793244	ZLNZHSPZPHAZFG-UHFFFAOYSA-N	544.557	3.632	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C\c3cc4c(cc3Cl)OCO4)c2=O)=N1	207310300	MJSDWVQTSPGTBO-IZBTWGKQSA-N	541.025	3.969	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)C2)cc1Cl	222536220	FIMIFPUXEYLLOR-LJQANCHMSA-N	520.051	3.553	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	223202878	JVSTWCNLKALIEJ-DEOSSOPVSA-N	541.645	3.891	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223218146	LVUDFWWOZXZGRD-QZTJIDSGSA-N	524.481	3.547	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223253737	KYTXWCYAIVHFOT-FQEVSTJZSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223333947	DGHAVWPTQFWUJH-SANMLTNESA-N	588.126	3.899	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	223711329	NNGXCPCSYQUVEF-SFHVURJKSA-N	508.084	3.957	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223947175	DBEIUBYLDPQDLL-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224071222	KYHICOJCJDISPE-VWLOTQADSA-N	559.729	3.770	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	224567884	XSFHRQWRGXTUTR-XMMPIXPASA-N	503.665	3.528	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224655967	IQJCDZVMLNGSLO-IBGZPJMESA-N	506.068	3.972	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225132641	AHWPCJGQTFVDMX-MHZLTWQESA-N	577.703	3.785	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	225365985	ZPUSPQOYQORKOP-UHFFFAOYSA-N	563.720	3.583	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225415915	TZHUFMOGAOEPKH-XMMPIXPASA-N	517.692	3.918	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	225445484	LTVPYSQTOYNVEE-LJQANCHMSA-N	574.497	3.816	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	260938610	YYZGYGIHNPYALG-RTWAWAEBSA-N	503.665	3.573	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408772344	OGOXGCKTWLYHCG-DDYRAIOVSA-N	690.272	3.852	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	408850783	RCOOVRCNJRVXPA-GJFKPFFXSA-N	522.623	3.690	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC	408909964	HYMGOHQIXVYWLM-FXZFNGGHSA-N	604.706	3.948	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1cc(Br)ccc1OC	409017790	HNKYVGFTDCKVLU-XJAMQDAASA-N	666.344	3.795	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccccc3O)c2=O)=N1	409036901	RVOKHFKDKBPRKV-FJWZAKCXSA-N	513.015	3.946	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409155879	RHTGJQZQUXJIHK-BFOKUZPWSA-N	644.775	3.572	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1OCC(N)=O	409192761	APUWVIDBRCCBRG-OCKHKDLRSA-N	503.964	3.586	0	40	KHAB	
CC(C)c1cc(I)ccc1NC(=O)COC(=O)c1cccc(N2C(=O)C=CC2=O)c1	409223946	JLAKDMRTQSWHRD-UHFFFAOYSA-N	518.307	3.640	0	40	KHAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3c(C)cc(Br)cc3C)n2C)cc1	409354829	ANQBWYSEZBMKKG-UHFFFAOYSA-N	518.437	3.864	0	40	KHAB	
Cc1cc(C)nc(NCCC(=O)N2CCN(C(C)C)CCCN(C(=O)c3ccccn3)c3cc(F)ccc3C2)n1	643561327	FTPUMVDXYSZEGP-UHFFFAOYSA-N	547.679	4.219	0	40	KHAB	
C[C@H]1CN(C(=O)CN2c3cncc(c3)C(=O)N(CC(=O)N3C[C@@H](C)O[C@H](C)C3)CCCCCCOc3ccccc32)C[C@@H](C)O1	643585082	PILIGAOYKQXNCU-CWTOASCOSA-N	621.779	3.886	0	40	KHAB	
CC(C)NCCOc1cc(Cl)ccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	2037879635	IPCQAZJAGIMHKC-UIOOFZCWSA-N	568.070	3.576	0	40	KHAB	
CCc1nccn1CCCOc1ccc(CN2CCOC[C@@](O)(COc3cc(F)cc(F)c3)C2)cc1OC	2037949757	NRURKDNRRSBVBT-MUUNZHRXSA-N	531.600	3.844	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)N3CCN(c4ccccc4F)CC3)cc2c1	1362068	INTWJORLIXGCLO-AREMUKBSSA-N	529.576	3.605	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccco2)cc1	2241222	JBNGFXWJKGUKSM-UHFFFAOYSA-N	534.019	3.530	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1	6601036	ILJXRHUFEPMSDT-JOCHJYFZSA-N	525.606	3.809	0	40	KHAB	
COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1OC	8897763	SVSLOUKRZGMFKL-UHFFFAOYSA-N	510.641	3.855	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(OC)cc3OC)s2)cc1	9364541	NMNHMGHTFQVVRI-UHFFFAOYSA-N	502.574	3.715	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@H](C(=O)NC(C)(C)C)c3ccc(O)cc3)n2)o1	12477468	RSNHIHYFQRWPOJ-DEOSSOPVSA-N	502.575	3.632	0	40	KHAB	
COc1ccccc1CN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1	12489241	DNXVNWVNBLCAQM-NVQXNPDNSA-N	521.639	3.552	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	19940648	FMZNORQZFXMHHW-HHHXNRCGSA-N	525.588	3.622	0	40	KHAB	
CNC(=O)COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC[C@H]4CCCO4)c3)c3ccccc23)cc1	49626550	WIBDBSPUEFGQNS-HSZRJFAPSA-N	561.664	3.931	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1)S(C)(=O)=O	59930551	XWLUXFWDJNOECX-UHFFFAOYSA-N	558.609	3.726	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)n1	60028734	WAXVOKXMNINOPD-UHFFFAOYSA-N	558.469	3.606	0	40	KHAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1OC	100308678	BWPHNAWPWLLEBL-HSZRJFAPSA-N	539.658	3.700	0	40	KHAB	
COc1cccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1	100310223	UCJIBAXWQQNBQW-QHCPKHFHSA-N	539.633	3.805	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1sccc1C	100336047	ZUXVCNVXWWOHTG-RLWLMLJZSA-N	533.654	3.875	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccccc2)c2sc(=O)[nH]c2S[C@H]31)Nc1ccccc1	101148796	SHFMNAWLQKWCPP-ZKZQFFTLSA-N	517.632	3.548	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2cccc(Oc4ccccc4)c2)c2sc(=O)[nH]c2S[C@H]31	101175032	XYOJDILCFFZOTH-ZKZQFFTLSA-N	534.615	3.787	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	103518421	AQOQVUIEBGJQQR-MKWGYRPRSA-N	536.650	3.993	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1	216459738	VJDPPJIBUUZIKT-UHFFFAOYSA-N	570.133	3.704	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1	223002881	NMBWPIFFUSNIJM-NDEPHWFRSA-N	611.761	3.891	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223054743	ZLBVBPGTQXIWFF-FQEVSTJZSA-N	533.691	3.582	0	40	KHAB	
CC(C)c1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223106669	CJGSWKPEMWVJHS-NRFANRHFSA-N	501.693	3.951	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223310079	VHEUNUNVBZPKTD-XMMPIXPASA-N	554.068	3.651	0	40	KHAB	
COc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4Cl)s3)n2)cc1	223440644	JQXWYCYZQHQQLU-UHFFFAOYSA-N	541.398	3.634	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223602569	JTOLAJKECIJGLS-OAQYLSRUSA-N	554.109	3.845	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223635854	FZFSARSLFQRPSZ-VWLOTQADSA-N	515.676	3.687	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224006466	IYOMZFHOZKWSGR-WXVAWEFUSA-N	577.703	3.785	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224323427	GFHAQSKMXOSJCW-RUZDIDTESA-N	551.640	3.527	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224492500	CFHAIGXJSIHYFA-FQEVSTJZSA-N	518.438	3.842	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224662613	YYUNIDHBRDRGDF-RUZDIDTESA-N	559.729	3.892	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224700928	SRKMICMQQXLBPP-IBGZPJMESA-N	509.619	3.763	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224712099	RQQJQOJMZAJJCL-IBGZPJMESA-N	550.519	4.000	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224902810	SXGANMUKYMPADO-MRXNPFEDSA-N	558.484	3.822	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224902852	SXGANMUKYMPADO-INIZCTEOSA-N	558.484	3.822	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225241060	PVNQAHFJCMMHBY-VQTJNVASSA-N	521.655	3.713	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	225425282	PZNMJSVNTIQXGD-OAQYLSRUSA-N	571.671	3.818	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	225485346	VKLGBBYZKKYIKP-HXUWFJFHSA-N	588.524	3.957	0	40	KHAB	
C[C@H](NC(=S)Nc1nc(N2CCOCC2)cc(N2CCN(c3ccccc3)CC2)n1)c1ccccc1	225959922	OAJVRTXEQRNTEC-NRFANRHFSA-N	503.676	3.687	0	40	KHAB	
O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226051693	DPJDUJUBPYCVDH-UHFFFAOYSA-N	581.760	3.904	0	40	KHAB	
Cc1cccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260880125	HVHQUADFGGXZKF-OAQYLSRUSA-N	505.656	3.870	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	260970897	MLENKRILOWFVMF-SFTDATJTSA-N	533.691	3.582	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	261045739	ZJKFUKSPBFZVNF-ROUUACIJSA-N	543.608	3.812	0	40	KHAB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)Nn1c(C(=O)Nc2ccccc2)cc2cc(Br)ccc21	408581371	SPIOCLGXGPSBSM-UHFFFAOYSA-N	535.354	3.771	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408759425	DUJCRQBGJLJJMG-KYRGTEIWSA-N	572.639	3.667	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccccc4O)c(=O)n32)cc1	408847697	RCHYZZYYBXGBMK-ASSGYOTOSA-N	511.603	3.978	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1	409149032	WCZVGULJSICEAZ-HYARGMPZSA-N	574.055	3.960	0	40	KHAB	
COc1cc(C(=S)N2CCN(C)CC2)cc(I)c1OCC(=O)Nc1cc(C)cc(C)c1	409254524	XPDUDDZQWLQWQD-UHFFFAOYSA-N	553.466	3.857	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2Cl)CC1	409388297	CTLPDHCMTKNSCZ-UHFFFAOYSA-N	512.459	3.814	0	40	KHAB	
O=S1(=O)C[C@H](NCc2ccccc2)[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)C1	575424674	VHIGDFRQSJWSDN-ZEQRLZLVSA-N	549.512	3.595	0	40	KHAB	
CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cn3nc(C)nc3C)Cc3ccccc31)N2Cc1ccncc1	643578356	UFIKWIOHAZKWML-SXOMAYOGSA-N	529.689	3.889	0	40	KHAB	
CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccccc2)CC(=O)N(C)[C@@H](Cc2ccccc2)C1=O	1615161864	XOXWGMUZHOJISM-KYJUHHDHSA-N	598.744	3.972	0	40	KHAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	645205	QGPRRPQLCPRMDU-UHFFFAOYSA-N	540.729	3.649	0	40	KHAB	
COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c(Br)c(OC)c1OC	710178	UPGGWWLIIWIGFB-UHFFFAOYSA-N	551.419	3.935	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C\c3ccc4c(c3)OCO4)c2=O)=N1	1240008	WFFRYVYJLVFLHK-PNZYDNNZSA-N	513.550	3.742	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6134520	ALSZCWONJPVTNA-VWLOTQADSA-N	520.565	3.710	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N	6445444	WYKLKKXFXQXJJI-QFIPXVFZSA-N	534.667	3.876	0	40	KHAB	
CSc1nc(N)c(C(c2cn(-c3ccccc3)nc2-c2cccs2)c2c(N)nc(SC)[nH]c2=O)c(=O)[nH]1	8426378	DZWMFJYBFLIORN-UHFFFAOYSA-N	550.695	3.556	0	40	KHAB	
CCCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(C(=O)O)cc4)c(=O)n32)cc1OC	8452465	RKNDFNLIWMEXHG-XXMKCSCWSA-N	550.633	3.684	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)ccc1O[C@@H](C)CC	9295486	UWFSNAUTVYUILG-SUGMNDHBSA-N	506.624	3.984	0	40	KHAB	
Cc1ccc([C@H](C(=O)NCc2ccc(F)cc2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)o1	12467404	VYPLCXUREKFRTK-JOCHJYFZSA-N	521.574	3.565	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)c1	12483559	YQXHARDSTZWWEG-SVEHJYQDSA-N	527.625	3.548	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(=O)OC)c1	13032504	LNHVOSKLAVJJBK-DEOSSOPVSA-N	503.559	3.890	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)Cc2nnnn2CCc2ccccc2)cc1	13494256	BHTXMKMWIOXNMN-UHFFFAOYSA-N	524.581	3.697	0	40	KHAB	
COc1cc2c(=O)n(Cc3ccc(C(=O)N4CCCC4)cc3)c(=O)n(Cc3ccc(F)cc3)c2cc1OC	64449312	DDODDFJRLMBAEA-UHFFFAOYSA-N	517.557	3.652	0	40	KHAB	
CCCOc1ccc([C@@H]2CN3C(=O)CN(CCN4CCOCC4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OCC	70700279	LTZJGDGWXZRFSA-BNHRFMORSA-N	560.695	3.719	0	40	KHAB	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NC3CCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2	96221030	YKTMJHIFARFCOY-AOMKIAJQSA-N	523.630	3.722	0	40	KHAB	biogenic
COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1	97945669	RSFPQIQKWFMZIV-UHFFFAOYSA-N	534.059	3.800	0	40	KHAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)C1=O	97979465	SLQODXZBDZGCKZ-ZJYVBTJHSA-N	541.589	3.656	0	40	KHAB	
CC(C)C[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ncc(Br)cc1Br	97995343	CRQKPONDGNFRIG-MRXNPFEDSA-N	527.213	3.933	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2ccc3c(c2)OCO3)cc1OC	100414619	WLNPNOBHSRBKPR-VWLOTQADSA-N	553.637	3.913	0	40	KHAB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@]1(CC(O)=N2)C(=O)N(Cc2cc3ccccc3n(C)c2=O)c2ccccc21	101410248	SRUZMNCRTRXPKN-SSEXGKCCSA-N	557.574	3.524	0	40	KHAB	
COCc1nn2c(nnc3c(=O)n(NC(=O)COc4ccc5ccccc5c4)ccc32)c1-c1ccc(F)cc1	102352576	LWVUETZJPOROPE-UHFFFAOYSA-N	524.512	3.694	0	40	KHAB	
O=C1[C@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2	103517036	UQRYPVGZWLLCCE-GYUWXQCTSA-N	554.990	3.760	0	40	KHAB	
O=C1[C@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1CCc1ccccc1	104152550	DFCLTJVALHSZOT-MBVDYUTISA-N	536.415	3.690	0	40	KHAB	
Cc1ccccc1C(=O)N[C@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	104230504	HRQHMEOMFFUNQM-AUSJPIAWSA-N	513.878	3.577	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	105498688	MZTGQBHZOZHPNU-LJJBLSSYSA-N	587.492	3.977	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2	106695141	MJLHXSPPCSCMER-FMCGGJTJSA-N	540.638	3.712	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	140067073	ZHUJZYDACXTFNV-UHFFFAOYSA-N	603.719	3.639	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	208543501	MVFCUSOBOZRKJQ-PZDOZLBDSA-N	543.439	3.578	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1	222402025	OQAUNOIVMUVBMI-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222484179	CDMDNMCDKAUNQF-GOSISDBHSA-N	513.582	3.723	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223100762	BRMFCQDIQAJFBI-AREMUKBSSA-N	537.682	3.628	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223102242	ABZMTALOTMHBTQ-SANMLTNESA-N	537.682	3.546	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223115306	MOHKXKVLJXPAKE-IBGZPJMESA-N	538.508	3.857	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223164191	KICISJLEYUVTNQ-HHHXNRCGSA-N	554.688	3.523	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223323120	NRLJENBSQFDTGA-INIZCTEOSA-N	540.469	3.862	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223746651	FVOPWLPOWGZCHF-AREMUKBSSA-N	558.100	3.891	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)NCc2ccc(CN3CCCC3=O)cc2)s1)c1ccc(Cl)cc1Cl	224250421	CSSNGPDHXWLSPH-UHFFFAOYSA-N	540.454	3.698	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(OC)c(OC)c3)Oc3ccc(Cl)cc32)cc1	224524462	QRAXZHZBKZYWRS-DEOSSOPVSA-N	533.002	3.639	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224601373	UUFMBVGSAUFLAF-MUUNZHRXSA-N	584.714	3.613	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224808908	KWRMXIPNULSGAV-GOSISDBHSA-N	512.047	3.969	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccc(Cl)cc2)cc1	225246225	SIPGZGIKSIERQN-HXUWFJFHSA-N	502.976	3.500	0	40	KHAB	
Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)N1[C@H](c3ccco3)[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3N1[C@@H]2c1ccco1	226658209	VXXFJWBXGWIEAH-HCKQMYSWSA-N	562.582	3.934	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl	261045223	LBNYFZFQTYHJPW-QGZVFWFLSA-N	512.047	3.886	0	40	KHAB	
O=C([C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CCN(c2ccccc2F)CC1	408532434	OOJPRJCDVCDFNK-MRXNPFEDSA-N	500.423	3.882	0	40	KHAB	
CCc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cccc(OC)c4)cc3)C2)cc1	408573479	BLWMSNMPLTVUEO-JOCHJYFZSA-N	501.583	3.944	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1	408589398	FJSFGTGKGSHKMD-UHFFFAOYSA-N	534.974	3.962	0	40	KHAB	
C[C@H](OC(=O)[C@@H](CC(N)=O)N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)C(=O)c1ccccc1	408659157	OUJCIWNAQFHJKA-ZFFQRHMTSA-N	591.447	3.638	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OC)c4O)c(=O)n32)cc1	408922971	OOZSCAAUAXHGAJ-FCYPAOMHSA-N	541.629	3.987	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(I)c3OC(C)=O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035761	KCUPZGHBASQANE-SDICAMPMSA-N	846.434	3.883	0	40	KHAB	
CCCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C1=O	409235633	PJBBOAQYNNTUJJ-IZZDOVSWSA-N	526.146	3.963	0	40	KHAB	
CC(=O)N1CCCN(CC(C)C)CCN(C(=O)[C@@H]2CCN(S(=O)(=O)c3ccc(F)cc3)C2)Cc2ccccc21	643561329	FVNMOIFBJJGKGP-RUZDIDTESA-N	558.720	3.580	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(C)c1	903500	XEIOJKPVMISBPB-QFIPXVFZSA-N	506.607	3.536	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(C)c3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1	903871	UKOYVQSNFPVODM-SQHAQQRYSA-N	528.613	3.928	0	40	KHAB	
COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(I)cc3)C2)cc1	1463579	KCFONJRLQVWABY-CQSZACIVSA-N	543.383	3.509	0	40	KHAB	
Nc1nnc(N)c2nc3c(nc12)c(-c1nc2ccccc2n1Cc1ccccc1)c(N)n3Cc1ccco1	1748294	LMVSSQLGIALNCV-UHFFFAOYSA-N	502.542	3.827	0	40	KHAB	
COC(=O)c1sc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)nc1C	1953631	UFQOZEOUZMULJT-UHFFFAOYSA-N	510.959	3.922	0	40	KHAB	
CC[C@@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCc3ccc(F)cc3)C(=O)N12	2967261	RTFPJRRXKQXDGL-IERDGZPVSA-N	509.607	3.529	0	40	KHAB	
O=C(COC(=O)[C@@H](CCCCN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1	4157450	LZCWKWTUAHYDHP-ZXUKWVLQSA-N	595.092	3.667	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1OC	6074502	VSBRCYZWVUCWQM-MUUNZHRXSA-N	604.639	3.910	0	40	KHAB	
Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1	6409715	PYNNKSNCKJPIGE-UHFFFAOYSA-N	520.592	3.961	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(Cc1ccccc1F)C(=O)c1snc(C(N)=O)c1N	6462262	CZPNPLCRIZQEPT-IBGZPJMESA-N	501.584	3.553	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)cc3)n2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	6973501	XENLTTSLMAHZHT-PXJZQJOASA-N	588.640	3.562	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	8400186	ZRHUZBDDCSJKCE-QTTRZTASSA-N	588.638	3.862	0	40	KHAB	
COC(=O)Cn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21	8683986	INPYONXVGKZYDY-PNHLSOANSA-N	538.632	3.541	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)c1	12618267	UHADLUKFWMOSLX-UHFFFAOYSA-N	520.702	3.635	0	40	KHAB	
COc1ccc(N2C(=O)CS[C@]23C(=O)N(CN2CCN(c4ccc(F)cc4)CC2)c2ccccc23)cc1	20038480	YRVYIDJMKSQLSX-MUUNZHRXSA-N	518.614	3.893	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@@H](c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1	20079730	YAHKYNQGCWGVLX-FIPFOOKPSA-N	527.673	3.839	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1	20080639	DTDAEKMLDVHOIL-VWLOTQADSA-N	523.682	3.717	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cccc(C)c2)cc1	20234927	YOBMBVGWILNOOF-UHFFFAOYSA-N	504.612	3.935	0	40	KHAB	
CC[C@H](C)[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O	31166971	IJYTXOHZOXDJGZ-WVXHZIOXSA-N	515.647	3.725	0	40	KHAB	biogenic,in-vitro
O=C1NC(N2CCN(Cc3ccccc3)CC2)=N[C@@H]1[C@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1	40385285	QRBFRFKNJWSUCG-JWQCQUIFSA-N	502.018	3.735	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1	59838279	UMNQIUUTIHQMGK-NDEPHWFRSA-N	583.776	3.992	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1cccc(Cl)c1Cl	60060141	XTBCQUDVWMRWKI-UHFFFAOYSA-N	529.427	3.594	0	40	KHAB	
Cc1ccc(C(OC[C@@H]2O[C@@H](n3cc(Br)c(=O)[nH]c3=O)[C@@H](O)[C@H]2O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1	70664779	SKUBMCFJEDLPSK-PFWSVGDOSA-N	607.501	3.852	0	40	KHAB	
CC(=O)c1ccc(OC(=O)[C@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)cc1	70672700	NBDQXFCQFCHTCC-QWMXJGQVSA-N	536.540	3.656	0	40	KHAB	biogenic
O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(Oc2ccccc2)cc1	101264753	NLJBHKOTBCVIRL-MHZLTWQESA-N	562.070	3.610	0	40	KHAB	
O=S(=O)(c1ccc(OC[C@@H](O)CN2CCN(C3CCCCC3)CC2)cc1)c1ccc(OC[C@@H](O)CN2CCN(C3CCCCC3)CC2)cc1	150511269	RXKPPCNIRMLABW-HEVIKAOCSA-N	698.971	3.899	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1	216130689	TUGCOCBIEYVDJU-UHFFFAOYSA-N	549.646	3.740	0	40	KHAB	
C[C@H](C(=O)NCCC1=CCCCC1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222705023	JABZPCOBVQXUPW-HSZRJFAPSA-N	511.688	3.872	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)NCCNc1ccnc2cc(Cl)ccc12	222785001	REPXLGNYUFTZJR-UHFFFAOYSA-N	517.051	3.978	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222806220	XTVPTGOYLHTKOE-IBGZPJMESA-N	590.098	3.724	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	222906461	FEEOZHCHXILRIJ-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223227374	RKEKLCLRFOAUNZ-ZWKOTPCHSA-N	554.507	3.556	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223994409	DYHUEOVIOVMHDR-SANMLTNESA-N	567.708	3.636	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224256562	JQBVBTCEKMONTK-RUZDIDTESA-N	515.676	3.636	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224270641	LXOBXUSJTSNRRY-VWLOTQADSA-N	532.682	3.613	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccccc3OC)Oc3ccc(Cl)cc32)cc1	224524045	PCPXBGQVTYKSDJ-DEOSSOPVSA-N	533.002	3.509	0	40	KHAB	
CC[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224580296	ILQXAEVLZQQFAX-JOCHJYFZSA-N	514.475	3.687	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224929929	DLPLRIBOEMGGCB-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(CCCN3CCOCC3)c2C)ccc1NS(C)(=O)=O	225422542	KWWOXOZHHVNVNQ-IZLXSDGUSA-N	598.795	3.779	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1	225527250	PMKNMJLKQCUPRL-QHCPKHFHSA-N	565.692	3.903	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225716257	NVNDPKDRMGEWJP-IBGZPJMESA-N	552.535	3.967	0	40	KHAB	
COc1cc(CN(C)C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc(OC)c1OC	226026623	WHUMYYXPSRQHPC-UHFFFAOYSA-N	516.591	3.701	0	40	KHAB	
CNc1nc(-c2ccc(OC)c(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cc(OC)ccc4OC)C3)c2)cs1	226050458	WVIFZKYNVAFQMD-QGZVFWFLSA-N	546.671	3.917	0	40	KHAB	
O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccc(OC(F)(F)F)cc4)C[C@@H]13)O2	253396303	DOYOLIDBLOHULG-SSPYTLHUSA-N	547.574	3.748	0	40	KHAB	
CCCn1cc(Cl)c(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)n1	257331420	XSTZAGVRXNLGGN-UWJYYQICSA-N	553.885	3.868	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260807285	RDJXUQAUBONATF-GOSISDBHSA-N	552.093	3.599	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC)c2ccc(C)cc2)cc1	260862991	UFQTYYARVJQNSL-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	260927851	HEVCIWKXEXTBGN-XXBNENTESA-N	508.084	3.991	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1ccc(Oc2ccccc2)cc1	408655227	LSZUVNQCIZBLTA-GOSISDBHSA-N	552.381	3.917	0	40	KHAB	
Cc1cccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)c1	408679482	MBVHLKAAYIKDPV-UHFFFAOYSA-N	501.630	3.981	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	408703297	RDNHATVWPIZUDR-UHFFFAOYSA-N	519.689	3.843	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OC(F)F)c(OC)c3)c2=O)=N1	409152049	ACVJJUXENDDZMY-SEXPAEGTSA-N	572.586	3.917	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1I	409234448	WSWFBNGACKNKDU-WOJGMQOQSA-N	520.323	3.634	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cc(I)c(O)c(OC)c2)C1=O	409276821	WUCBYCNLFQZHJN-CXUHLZMHSA-N	540.335	3.689	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cc(C)ccc2OC)CC1	409388301	CTSXDHPQVLVVSN-UHFFFAOYSA-N	523.655	3.865	0	40	KHAB	
CC1(C)Cc2c(sc3ncnc(NC4CCN(Cc5ccc(OCCCN6CC(=O)NC6=O)cc5)CC4)c23)CO1	585292982	QMUBOSSRSUSAEC-UHFFFAOYSA-N	564.712	3.940	0	40	KHAB	
CN(CCC[C@H]1C(=O)N(C)CCCCC2(CCN(C(=O)OC(C)(C)C)CC2)COCC(=O)N1C)C(=O)c1ccc2c(c1)OCO2	643560194	BVETVVGFFRTCHK-VWLOTQADSA-N	630.783	3.771	0	40	KHAB	
Cc1nn(C)cc1C(=O)N1CCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C(=O)N(C)CC1	643567544	KVAZTBAHGWFOIE-UHFFFAOYSA-N	509.610	3.988	0	40	KHAB	
COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(CCC(=O)NCCCCNc4cccc5c4C(=O)N([C@@H]4CCC(=O)NC4=O)C5=O)cc13)C(=O)N2C	1848349778	DCPKSVYPNGBDSB-GDLZYMKVSA-N	766.833	3.582	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O	1375116	XXGPZQYBFCFRIS-RUZDIDTESA-N	502.619	3.891	0	40	KHAB	
Cn1c(N)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2C2CCCCC2)c(=O)n(C)c1=O	3359080	TWYVCYGQGMPBAC-UHFFFAOYSA-N	523.446	3.712	0	40	KHAB	
COc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1	4543689	ZGIVSINMMBIEBQ-NGDRWEMDSA-N	644.677	3.935	0	40	KHAB	
COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)cc1OC	9938735	YUSVRRHFTIRVML-UHFFFAOYSA-N	510.344	3.571	0	40	KHAB	
O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)C1CCN(S(=O)(=O)c2cccs2)CC1	12311310	JKJAEGXLAAIKCP-UHFFFAOYSA-N	512.653	3.921	0	40	KHAB	
CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)COc2cc(C)ccc2Cl)c(=O)[nH]c1=O	12892673	FXAIFELKGQHVLV-UHFFFAOYSA-N	500.983	3.502	0	40	KHAB	
CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)ccc1OC	13678214	AXYUKFPSLPUPTE-UHFFFAOYSA-N	517.629	3.663	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1C(=O)N1CCC(C)CC1	14399249	UEPJXKJXTYIWOB-UHFFFAOYSA-N	522.627	3.693	0	40	KHAB	
O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)N1CCN(Cc2ccccc2)CC1	20378231	RHMKBEQSWUREHK-UHFFFAOYSA-N	524.600	3.509	0	40	KHAB	
COc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(=O)(=O)c2ccccc2)cc1OC	20492513	QJOZWFDGGPCGSN-UHFFFAOYSA-N	520.611	3.710	0	40	KHAB	
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22869590	YHGFGYPHPBGCCW-NDEPHWFRSA-N	541.656	3.882	0	40	KHAB	
O=C(NCCSCc1ccccc1F)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	22913710	CBLIDPJMLMBZFO-UHFFFAOYSA-N	527.687	3.995	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C(=O)NC(C)C	26112325	QADFVPRHRAXSMH-UHFFFAOYSA-N	507.656	3.929	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2F)cc1	100337627	LQVNURHGOFCMIX-DWACAAAGSA-N	531.588	3.644	0	40	KHAB	
O=C1C(=O)N(CC(=O)N(Cc2cccnc2)[C@@H](C(=O)Nc2ccc3c(c2)OCO3)c2ccc(F)cc2)c2ccccc21	103550055	AQCFXBNWQFGXGU-MUUNZHRXSA-N	566.545	3.888	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)n1	140087043	YUEXYFNPOFJGGY-UHFFFAOYSA-N	523.596	3.639	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1ccc(Cl)cc1	214296523	QJKLZSCMIXQMFS-FYJGNVAPSA-N	502.976	3.823	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222742670	YTQKCVYNYHISSR-NRFANRHFSA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222852722	MWKCPXOPEOEYLK-IBGZPJMESA-N	590.098	3.724	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223223823	GPDAJFFZBXQPQW-GOSISDBHSA-N	538.066	3.558	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223654357	UQMUXIJFPVAJIA-QFIPXVFZSA-N	542.073	3.976	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2cc(Cl)ccc2OC)cc1OC	223720612	PBAVCZFENQZPES-UHFFFAOYSA-N	535.018	3.756	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	224066585	HIJQQLOZUZMFNT-RUZDIDTESA-N	501.693	3.999	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(Cc2cccc(Cl)c2)CC1	224326223	SRLVTGWKRJGXTN-UHFFFAOYSA-N	506.068	3.532	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224680333	NPWVIOWXRLPOAT-QFIPXVFZSA-N	512.047	3.825	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225400494	QNCFXOBGWTUGKL-JOCHJYFZSA-N	554.507	3.557	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225543982	DHQPEYDPAICFBN-VWLOTQADSA-N	528.074	3.655	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1	226005108	QVASMYMDFPQHHT-UHFFFAOYSA-N	580.526	3.837	0	40	KHAB	
CN1CCN(C(=O)C[C@]2(COc3ccccc3)CCCN(C(=O)Cc3ccccc3Br)C2)CC1	257336719	YPSMVVYPHLQTJG-HHHXNRCGSA-N	528.491	3.844	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	260769157	WOOIEIRWENQRDD-AREMUKBSSA-N	525.646	3.540	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	260931936	WWZAZRIVXCWOCZ-XMMPIXPASA-N	501.693	3.903	0	40	KHAB	
CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)CC1=O	408674465	ZOFMTVQTDLFDHF-JKRGZKRKSA-N	512.562	3.601	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc(Cl)c1Cl	408687304	OSCDLUCKGRIVEE-CTSLQZMRSA-N	513.377	3.894	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccccc1OCC	408738327	JXXGABULAGGLQL-GJFKPFFXSA-N	501.608	3.987	0	40	KHAB	
COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c(OC)c1OC	408926573	USWPXWUQGNAMLQ-YJADQXIJSA-N	554.690	3.935	0	40	KHAB	
COc1cc(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)ccc1O	408949518	LPLLRBIPVBMZCR-GSOQPGDSSA-N	573.465	3.672	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1	409129633	VFBHEXZFLLGHCC-CXUHLZMHSA-N	521.345	3.596	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)cc2)c1	409344474	JIVVYWRQKNKUHT-UHFFFAOYSA-N	550.058	3.722	0	40	KHAB	
COc1ccc(Br)cc1NC(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O	409377866	LSCKPLPCIFXMSB-SFTDATJTSA-N	542.338	3.932	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)C2)cc1Cl	409388560	DQUSUSFIASVCHD-KRWDZBQOSA-N	512.459	3.752	0	40	KHAB	
CN1CCC[C@H](CNC(=O)CN2CCCCCCOc3ccccc3N(CC(=O)NC[C@H]3CCCN(C)C3)c3cncc(c3)C2=O)C1	643584533	CWCHLYXETMHPPR-FQLXRVMXSA-N	647.865	3.531	0	40	KHAB	
CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)Nc1ccc(CO)cc1	1875251743	TUPIPBYBJMCLLM-KYJUHHDHSA-N	691.826	3.510	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@H]2CCCO2)c(OC)c1	650511	DXBZMJDCRVKIJF-LJQANCHMSA-N	501.584	3.956	0	40	KHAB	
O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1I	4089217	LFWASYDRTLPSPP-UHFFFAOYSA-N	501.777	3.908	0	40	KHAB	
COc1ccccc1CNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NCCc3ccc(OC)c(OC)c3)N2C1=O	8608248	XOKZIAZXJFEDDZ-VWLOTQADSA-N	629.739	3.860	0	40	KHAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1	12474324	OSVQDIYJKCHWOR-HSZRJFAPSA-N	515.595	3.543	0	40	KHAB	
CCCCCN(C(=O)CCC(=O)O[C@H](C)C(=O)c1ccc(Cl)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O	12868075	YRIZLUHJMOBCOI-QGZVFWFLSA-N	535.041	3.690	0	40	KHAB	
COc1cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)cc(OC)c1OC	57316318	IPYHRIKYZKFBFX-UHFFFAOYSA-N	514.648	3.534	0	40	KHAB	
COc1ccc(CNC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)cc1OC	59852914	GDPQRHSKVGQEJB-UHFFFAOYSA-N	566.417	3.820	0	40	KHAB	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	94313266	OGWKCGZFUXNPDA-SSFPKTLXSA-N	824.972	3.518	0	40	KHAB	
CC(C)C[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	98007028	OXQWRDPRSYEMRK-CJYIORQLSA-N	562.670	3.637	0	40	KHAB	
COc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1S(=O)(=O)N1CCCC1	103049305	JBOGCOOORDYAOI-UHFFFAOYSA-N	535.688	3.605	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)ccc1C	103138649	LOFYRSXSHBDKJI-UHFFFAOYSA-N	548.621	3.520	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@H]1c1ccc(OC)cc1OC	163626877	AFFBCXLVESOCLD-YOGOOIESSA-N	732.334	3.730	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222589081	CQKQSTARIIKDKU-HSZRJFAPSA-N	537.126	3.902	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222653126	PDCFVBFPUOGXNY-CYBMUJFWSA-N	536.865	3.585	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)NCc1nc(-c2cccc(Br)c2)no1)c1ccc(F)c(F)c1	222946907	RYFSAXACPWZNNX-UHFFFAOYSA-N	529.363	3.640	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223971957	WGXLWTRBSBFCFU-IBGZPJMESA-N	568.534	3.947	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cc(C)cc(C)c3)Oc3ccc(C)cc32)cc1	224094053	HUOJRLZRFSSINO-SANMLTNESA-N	510.612	3.772	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)c2)cc1	224414528	RHXGTMYRKKLUHI-UHFFFAOYSA-N	571.721	3.804	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	224586480	ZDMPMQNTIYSOCP-NDEPHWFRSA-N	551.709	3.936	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224627457	XJEBWLCFSXKRQE-MRXNPFEDSA-N	591.899	3.653	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	224768014	NKYXVRPHWJTSCP-LJQANCHMSA-N	506.068	3.972	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224920256	KPSOFAXAMVPYKG-VWLOTQADSA-N	517.692	3.658	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	225005243	FAJBRSWQMMQDCH-JOCHJYFZSA-N	517.692	3.802	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225109864	ZCBWMOHNYUHSMA-RBUKOAKNSA-N	585.508	3.698	0	40	KHAB	
O=C(NCC1(c2ccccc2)CCOCC1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	225202419	JWJAOBHURJJSKB-UHFFFAOYSA-N	535.504	3.856	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	225222082	BYWBFLLVTWIKRI-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225285715	VGZWMZJTXDVQTE-SANMLTNESA-N	547.677	3.778	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225717083	WSTRZBHCUYVYQH-QGZVFWFLSA-N	542.471	3.544	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260723789	HNWLXJLEOOBPDK-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
Cc1cc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)ccc1Br	260804360	RJTPMMNKIAXWPW-LJQANCHMSA-N	552.535	3.898	0	40	KHAB	
Cc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260817915	WPWQWFXMNSGAMF-OAQYLSRUSA-N	543.686	3.746	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)ccc1Br	408662747	XSXPFSYQFZNGCU-LBPRGKRZSA-N	543.201	3.740	0	40	KHAB	
COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)NCCc1ccccc1	408713799	XTWOASJWLNVJGL-MDWZMJQESA-N	519.667	3.687	0	40	KHAB	
COc1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1	408954457	TUWPSQMGYTZTOZ-ULJHMMPZSA-N	518.595	3.998	0	40	KHAB	
CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n21	409012508	IKWLUFNJVPVEON-ASSGYOTOSA-N	536.650	3.531	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(C)n(C)c4C)c(=O)n32)cc1	409089660	NKEGFAVBCAOBAN-MKWGYRPRSA-N	512.635	3.838	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Cl)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409099616	RHZWLLPQAQOVRW-PNZYDNNZSA-N	556.084	3.783	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409104810	FQYTZXKKJIFJQT-LNXFQTKESA-N	630.561	3.901	0	40	KHAB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Br	409154520	KGGGVPMSMRZZJU-VCHYOVAHSA-N	519.373	3.984	0	40	KHAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21	409387715	JMYJNQLCPFHQLN-GAPOMRBKSA-N	573.671	3.824	0	40	KHAB	
COC(=O)C[C@H](c1cc(OC)c(OC)cc1OC)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O	524730444	JEHUFWUFLOYOFR-OAQYLSRUSA-N	509.555	3.625	0	40	KHAB	biogenic
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(Cl)cc2)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CC(=O)N1	643571443	AIEXGJWGERIEQL-MHDHXZMLSA-N	720.267	3.523	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(COC[C@H]3CCCO3)cc2)CC(=O)N[C@@H](CC(C)C)C1=O	643584593	GNXJFKGXSANYRC-LMERMFHRSA-N	650.817	3.739	0	40	KHAB	
CCOc1ccc([C@H]2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)cc1	668164	WRWTUNVWSYRSIR-FQEVSTJZSA-N	514.323	3.996	0	40	KHAB	
COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C[C@@H]1CCCO1	895667	ZHCWCFJQLUBHOZ-SFHVURJKSA-N	511.600	3.710	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1	3363852	IFJHXSFJCQQEGG-UHFFFAOYSA-N	526.615	3.565	0	40	KHAB	
COc1cc(CN([C@H]2CCCC[C@H]2C)S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc(OC)c1OC	8685801	ASXZSKMSJHUJGG-JPYJTQIMSA-N	552.715	3.923	0	40	KHAB	
NS(=O)(=O)c1ccc(-n2ncc3c(O)nc(SCC(=O)N4N=C(c5cccs5)C[C@@H]4c4ccc(F)cc4)nc32)cc1	10708619	YHEPBJSEXCFXCM-OAQYLSRUSA-N	609.690	3.839	0	40	KHAB	
CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(CC)CC(=O)NCc3cccs3)cc2)cc1	12536205	LQYGMBBPIAMARJ-UHFFFAOYSA-N	501.630	3.726	0	40	KHAB	
CCOC(=O)c1c(CN2CCN(CCO)CC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12	20065887	REQZSGVNGCWPGK-UHFFFAOYSA-N	516.436	3.688	0	40	KHAB	
O=C(NCCCN1CCN(CCCNC(=O)c2ccc(Br)cc2)CC1)c1ccc(Br)cc1	22790898	MRMGCHQBZAXAHH-UHFFFAOYSA-N	566.338	3.769	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1	59838281	UMNQIUUTIHQMGK-MUUNZHRXSA-N	583.776	3.992	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CCc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)CC1	97986804	PMKBOXLLZBSHOK-UHFFFAOYSA-N	536.636	3.577	0	40	KHAB	
O=C(NC(=S)Nc1c(I)cc(I)cc1C(=O)O)c1ccccc1F	100008402	WGTPIOGUDLPKGW-UHFFFAOYSA-N	570.121	3.860	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)cc1	100336903	VBKLDKWUECALCF-MUAVYFROSA-N	541.608	3.581	0	40	KHAB	
O=C(Nc1c(I)cc(I)cc1C(=O)O)c1ccc(F)cc1	100338637	NPABHZDVANKZKV-UHFFFAOYSA-N	511.028	3.985	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)c2ccc(Br)s2)C(C)C)c1	102778432	NEOSAJPPQPFNAD-FQEVSTJZSA-N	559.504	3.722	0	40	KHAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1	103099864	QOKQSGVQCBROOD-VWLOTQADSA-N	586.066	3.808	0	40	KHAB	
COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)c1	138903678	JUOBHBGNSJPJHL-OAHLLOKOSA-N	505.365	3.618	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222441584	BKZFHTLVLWTDLC-QHCPKHFHSA-N	531.675	3.602	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222508246	OHWKWGNUFLIRAP-AREMUKBSSA-N	525.646	3.595	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	222597353	NBDVUDCXLINKQA-HXUWFJFHSA-N	527.618	3.501	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1	222879926	PGKPBSDMFKMMDX-HXUWFJFHSA-N	544.073	3.750	0	40	KHAB	
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2O1	222889652	SXQWRVFITVXOJM-LJAQVGFWSA-N	561.704	3.947	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NCCC(C)C)cc1	222948872	SVPGUVABXYXFHN-OAQYLSRUSA-N	517.692	3.506	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222973912	UQVXIEOORNFTKX-LJQANCHMSA-N	538.508	3.857	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223173988	HTRIRPAOKYHYNE-MRXNPFEDSA-N	516.010	3.718	0	40	KHAB	
CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223521047	KMLLIUHQNYSFFX-LJAQVGFWSA-N	549.693	3.928	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223959485	RMRDQNKPBJKRLS-RUZDIDTESA-N	517.692	3.802	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	224061678	UPRLUWZNGGVXNQ-HSZRJFAPSA-N	567.708	3.803	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224092739	OUAPPAJDPDAIRL-LJQANCHMSA-N	597.519	3.576	0	40	KHAB	
COc1cccc(OCCNC(=O)C2=C(C)c3cc(OC)c(OC)cc3N(Cc3ccccc3)S2(=O)=O)c1	224585275	MFITXLSGEDQYHW-UHFFFAOYSA-N	538.622	3.989	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	224598849	JLINLLKZJBSPMT-HHHXNRCGSA-N	537.682	3.877	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224656520	YELJYTJDDBJSIF-OAHLLOKOSA-N	518.438	3.840	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224747760	NKSRRYFXWCIVCR-AREMUKBSSA-N	525.646	3.756	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	225445791	BGNNBSOOCZFCJM-LJQANCHMSA-N	604.523	3.825	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	225458653	YPBPISZKCPISCM-GOSISDBHSA-N	562.461	3.947	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225505541	OLXMRHKXMZOOLB-DEOSSOPVSA-N	558.498	3.601	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCO2	225643867	VPTXUAWIARHUOL-INIZCTEOSA-N	558.484	3.820	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225679523	AVTOKBYDGNBRTM-QFIPXVFZSA-N	517.692	3.800	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	260867906	ARJDRDDQHMEHHY-MBSDFSHPSA-N	568.534	3.946	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260882265	ITNIUFXCJQIMFI-HXUWFJFHSA-N	508.084	3.646	0	40	KHAB	
CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1	408581340	SKJXIYCWAXOUNW-WMZHIEFXSA-N	558.473	3.986	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1OC	408694144	CQYTXCPOLVKITF-UHFFFAOYSA-N	583.682	3.996	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccccc1OCC	408738550	LVVJONAXOWFSES-FBHQFGEZSA-N	527.440	3.960	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n32)c(OC)c1	408981070	YUFRLBCXWDYWSD-RISWYLRJSA-N	555.612	3.589	0	40	KHAB	
Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)c(C)c1	409163826	YJPIITASMCSZJI-OAQYLSRUSA-N	515.566	3.719	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2cc(Cl)ccc2OC)cc1OC	409321854	VERJGPHNWHZQFR-UHFFFAOYSA-N	624.137	3.984	0	40	KHAB	
COc1cc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(C(C)=O)cc3)c(=O)[nH]c2cc1OC	918766	IXSXRZNBDUQGFD-UHFFFAOYSA-N	507.568	3.534	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)S(=O)(=O)c2cccc(C(C)=O)c2)cc1	919207	CWFSHFQTDSHXRV-UHFFFAOYSA-N	520.563	3.859	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	1409507	LPNCWRLUEWRHPM-ZSJKCPIUSA-N	530.650	3.602	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	2997197	WKQPGPQTHNIMHR-MZANGIHLSA-N	544.629	3.977	0	40	KHAB	
COc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)COc4ccccc4)c(=O)n2C3)cc(OC)c1	4236331	MRJBSCJICVJFQT-RBUKOAKNSA-N	518.570	3.534	0	40	KHAB	biogenic,in-vitro
CCOC(=O)c1cc(O)cc(=O)n1[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	4964065	FVWZLJLVMJAHEZ-ZJRZZCDQSA-N	627.602	3.936	0	40	KHAB	
O=c1nc(C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)[nH]c2c1nnn2Cc1cccc(Cl)c1	6161747	LHBWRSDIBSBLDO-UHFFFAOYSA-N	552.966	3.803	0	40	KHAB	
Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2F)c1	12483386	XBRJUQHEEGCSAF-RNWIMVQKSA-N	529.616	3.987	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1	12563257	ARPQLILIBNGOMQ-UHFFFAOYSA-N	512.613	3.750	0	40	KHAB	
COC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC(C)(C)C)c2cccc(OC)c2)c1	12714411	NYMVZTIEXCRRDM-AREMUKBSSA-N	529.597	3.916	0	40	KHAB	
C[C@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)cc1	12924740	SKGYKEUPUZRKQZ-INIZCTEOSA-N	509.422	3.658	0	40	KHAB	
COc1ccc(C(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3cc(OC)c(OC)cc32)cc1OC	13634567	VBYRMSAWUANCHT-UHFFFAOYSA-N	510.930	3.723	0	40	KHAB	
COc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC	22431412	FLLFOTVIHMXKOW-UHFFFAOYSA-N	520.611	3.710	0	40	KHAB	
C[C@@H]1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O	31155683	DGBKIUJNLUYFCB-PDERCTKMSA-N	513.587	3.781	0	40	KHAB	biogenic,in-vitro
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@H](C)NC(=O)c3ccc(C(C)(C)C)cc3)C2=O)cc1	33646354	HHUKTCJBFUJKGD-JMMZKRSASA-N	509.628	3.964	0	40	KHAB	
CCOc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)ccc1O	100336198	XEGCSRGTAVNGLM-DFHRPNOPSA-N	547.587	3.744	0	40	KHAB	
Cc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccco1)N1[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3[C@H](c3ccco3)N21	101537768	VXXFJWBXGWIEAH-NUFRCSJQSA-N	562.582	3.934	0	40	KHAB	
O=C(NCCCN(Cc1ccco1)C1CCCC1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1	102867476	FVRNZDWBEPEVJR-DHIUTWEWSA-N	516.689	3.525	0	40	KHAB	
COc1cc(OC)c(CNC(=O)C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(OC)c1	103636273	RGZYXRAMAQAJGQ-XMMPIXPASA-N	534.565	3.711	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OCC	109906188	FJFMAWPIIMHLMU-RGDUZTMSSA-N	608.713	3.926	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	222514650	WQFYOKVSBITPKI-GOSISDBHSA-N	576.046	3.609	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	222561887	DWLZKPDHSHPWOK-RUZDIDTESA-N	546.064	3.940	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	222789718	MKLLZEGGUBSBRQ-FVJLSDCUSA-N	508.446	3.967	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223128654	KKRJZXLJBUFSIL-IBGZPJMESA-N	523.646	3.886	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	223532590	CWNGOISIABOKNI-FQEVSTJZSA-N	508.084	3.791	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223751099	LMDNWQKEPAJZFW-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	224004168	YFZRIPFXDCAHHZ-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224335671	NPHXWBXNLICUAX-GOSISDBHSA-N	543.517	3.796	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224344363	QICBAEIUWFZPFJ-AREMUKBSSA-N	543.636	3.897	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)[C@@H](Cc1ccccc1)C(=O)NC(C)C	224781460	GXCZJZBARDAJRE-SANMLTNESA-N	565.692	3.654	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224986103	HEAOXJZTFLOGRV-QZTJIDSGSA-N	524.481	3.547	0	40	KHAB	
CCCCCOc1ccc(C=c2sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1OC	254821264	WSFBNDGDKQDKDQ-UHFFFAOYSA-N	511.600	3.969	0	40	KHAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1	257228722	FUYSDIVOJMSGIK-VWLOTQADSA-N	525.042	3.886	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC)c2ccccc2)cc1	260752601	GYQVKBPYGFIALY-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1	260897179	SRUCQBPGSXDXDC-MUUNZHRXSA-N	568.715	3.912	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260983315	BLJQRHXQMNDTRB-ROUUACIJSA-N	584.533	3.564	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	261050204	LUBHFGTVCOLOGK-OALUTQOASA-N	509.619	3.843	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)C1=O	408549118	PJPFXOHPFSUMEW-LZYBPNLTSA-N	542.155	3.995	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)ccc1Br	408683936	JEGBZCJIHUNZRV-WWLNLUSPSA-N	509.356	3.865	0	40	KHAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n21	408951354	NCUXGLKTOLBKTJ-IYMWYRQMSA-N	573.465	3.672	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1cc(Br)ccc1OC	409109808	LWJROFFMUXVVLK-JBCNATCCSA-N	647.345	3.679	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br	409213443	VHIPMJRVTTXSMO-RQZCQDPDSA-N	599.207	3.824	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OC)c(Br)c2)C1=O	409250200	WJZJKXQOBGQBRL-OQLLNIDSSA-N	539.180	3.760	0	40	KHAB	
COc1ccc(-n2nnc(C(=O)N3CCN(C(C)C)CCCN(C(C)=O)c4cc(F)ccc4C3)c2C)cc1	643558127	JQZYTBZFLLXARU-UHFFFAOYSA-N	522.625	3.833	0	40	KHAB	
CN(CCC[C@H]1C(=O)N(C)CCCCN(C(=O)OC(C)(C)C)CCCOc2ccccc2C(=O)N1C)C(=O)CCc1cnn(C)c1	643560698	CFSCFFXALGBRRB-NDEPHWFRSA-N	640.826	3.990	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@@H](C(=O)NCCOc2ccc(Cl)cc2)CC(=O)N[C@@H](CC(C)C)C1=O	643579829	HQHHCVNKENAURN-FTJBHMTQSA-N	601.144	3.576	0	40	KHAB	
CCCc1cc(=O)n2c(C(=O)Nc3ccc(C(=O)OC)cc3)c(C(=O)Nc3ccc(C(=O)OC)cc3)sc2n1	1906951	DOYFQFBPLABSND-UHFFFAOYSA-N	548.577	3.786	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1ccc(F)cc1	2313359	YOYYBLMLLHKXMB-YMSBRDKKSA-N	532.549	3.896	0	40	KHAB	
CCCOc1ccc(-c2nc3s/c(=C\c4cc(Br)c(OC(C)=O)c(OC)c4)c(=O)n3n2)cc1	2356229	RVRVFRTZIBDJKH-UNOMPAQXSA-N	530.400	3.851	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2OC)cc1	6601660	YEHUPQOFSNCGFE-XMMPIXPASA-N	569.684	3.791	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1	7059852	VULYFPUVZSBIHU-XMMPIXPASA-N	529.622	3.533	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1ccccc1F	8439030	GWYLRTXQFBVHAI-HMAPJEAMSA-N	500.548	3.699	0	40	KHAB	
CCCCCCc1c(C)c2ccc(OCC(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)cc2oc1=O	11867038	FJBHSKLJPWEHOK-KCWXNJEJSA-N	512.647	3.873	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)NC(=O)NC2CCCCC2)c(C)c1	12485875	NBJSQNIPJXGRAY-UHFFFAOYSA-N	501.605	3.728	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	12490070	KZECMKORJINHGG-RDGATRHJSA-N	507.612	3.556	0	40	KHAB	
COc1ccc(C)cc1NC(=O)COC(=O)c1ccc(C(=O)OCC(=O)Nc2cc(C)ccc2OC)cc1	12589379	IGWVESSNGYZKNK-UHFFFAOYSA-N	520.538	3.912	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1Cl	22246773	LHXZOFRHACPRHF-VWLOTQADSA-N	528.074	3.583	0	40	KHAB	
COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc(Cl)c(Br)c3)n2C)cc1	59211790	UHXFIJOSCMSRLA-UHFFFAOYSA-N	538.855	3.943	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)c2)cc1	59852109	AXOMWLIRTXIQKH-UHFFFAOYSA-N	587.720	3.674	0	40	KHAB	
C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4cc5c(cc4s3)OCO5)cc2)C1	60209450	KACFGHGSLNBFIF-KRWDZBQOSA-N	530.672	3.654	0	40	KHAB	
COC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N(CCN3C(=O)c4ccccc4C3=O)c3ccc(OC)cc3)CC2)cc1	97983812	MAOYNQMXEVHXNS-UHFFFAOYSA-N	620.684	3.604	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c(C)c1	100323875	BRSALLBLAHXKRO-DEOSSOPVSA-N	547.612	3.990	0	40	KHAB	
O=C(CSc1nnc(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1)N1CCOCC1	101366016	NPZVXAZEAUPYDX-UHFFFAOYSA-N	541.633	3.600	0	40	KHAB	
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)S/C(=C/c4cccs4)C3=O)cc2)c1C	102921935	ADUVSGYLXSTNRK-LICLKQGHSA-N	518.598	3.829	0	40	KHAB	
CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2)[C@@H]1CCS(=O)(=O)C1	103079836	RRRNBICCCUYZDH-QRRJMBGHSA-N	548.617	3.643	0	40	KHAB	
CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1ccc(I)cc1	105303970	LRSXBURVSYVSIE-UHFFFAOYSA-N	523.425	3.996	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCN(c4ccccn4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108447519	KURPDORKXWBTDI-SANMLTNESA-N	615.731	3.799	0	40	KHAB	biogenic
CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@H]2SC(Nc3ccc(C)cc3C)=C(C(=O)N[C@H](C)COC)C2=N)c1	110564425	BXVOMTKLGQDGTR-CLOONOSVSA-N	587.768	3.882	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)cc2)n1	216005007	JYSAPNFNKDTGEW-UHFFFAOYSA-N	550.062	3.584	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	222469881	UGPMFMAFAJJDDO-XMMPIXPASA-N	532.037	3.631	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222884908	WZYVVKFESYLCBC-HNNXBMFYSA-N	516.010	3.716	0	40	KHAB	
COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223023688	IHNRMQNZYVJJBM-PMERELPUSA-N	577.747	3.806	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223077210	TVTPBUDPMJCFEV-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223158218	NRQOVZKOULNSDL-MUUNZHRXSA-N	549.693	3.740	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223301311	DXKPMNIIIYCFDZ-IBGZPJMESA-N	550.892	3.975	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223888289	LIQHIPFGVBTOEN-LJQANCHMSA-N	547.649	3.577	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	224379419	HRWYTOVXZMZTDP-XMMPIXPASA-N	503.640	3.766	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224394584	OWZVDDDHMTVCHV-XMMPIXPASA-N	561.676	3.619	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	224610906	WOHNVCGYBNBKJR-MHZLTWQESA-N	537.682	3.877	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2ccccc2C)cc1	224710999	RYCMRFLGRUXOOP-UHFFFAOYSA-N	507.656	3.647	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224906191	ITKANPIRHBTEBI-AREMUKBSSA-N	547.718	3.830	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224957499	QOVVTLUQGJIVSR-MRXNPFEDSA-N	560.500	3.720	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225211566	BSVSIGFHVFPWQW-LJQANCHMSA-N	568.534	3.947	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	225385765	XTMKNXBQIBVKPN-SANMLTNESA-N	547.718	3.974	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225531593	AOJXLLHHHBRVGT-RUZDIDTESA-N	572.525	3.910	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225572111	RJAAGTAKOYPYGE-IBGZPJMESA-N	552.093	3.599	0	40	KHAB	
COc1ccc(CCNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)cc1OC	225940381	GFQNXNTVQBDHEJ-UHFFFAOYSA-N	510.656	3.913	0	40	KHAB	
CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)C[C@H]2CCCO2)cc1	245230681	WMXDNZPZUQFQKV-HSZRJFAPSA-N	518.657	3.860	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260968272	LZICTZCOOZKRPI-GGAORHGYSA-N	517.692	3.800	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccccc2)cc1	408617943	HZCCISWGRAXEQX-QHCPKHFHSA-N	537.638	3.828	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1	408643263	QXRALNTZPVXRHY-IWMITWMQSA-N	509.356	3.863	0	40	KHAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n21	409022717	QEZWKSZPDMOXBX-KCNAVOCSSA-N	623.529	3.949	0	40	KHAB	
Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)CSc2nc(C)c(C)o2)CC1	2037883918	HWWNCYIFEIBJJK-UHFFFAOYSA-N	542.702	3.800	0	40	KHAB	
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4ccccc4F)CC3)cc12	1382034	PHFKGVXJQAALRR-SANMLTNESA-N	513.577	3.823	0	40	KHAB	
Cc1c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12	2112495	PWSGMIOMHSUWGO-NRFANRHFSA-N	523.517	3.523	0	40	KHAB	biogenic
O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1	2640000	WVWAEFZOFFMQRT-UHFFFAOYSA-N	517.610	3.873	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)cc1	2651960	IHIOVZIXQHMFBN-UHFFFAOYSA-N	526.065	3.701	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)cc2)n1	2709391	BKVHUIMAXWCZMD-UHFFFAOYSA-N	563.661	3.585	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2)CC(=O)Nc2ccc(C)cc2)cc1	3266384	ISOVDRGJDMYULX-UHFFFAOYSA-N	508.600	3.530	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(CCc1ccccc1C)C(=O)c1snc(C(N)=O)c1N	6462212	ROHGYLRSHAIERZ-QHCPKHFHSA-N	537.686	3.872	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccccc1	9109273	VGPINWUOYVPHJE-NLZIUFDSSA-N	514.559	3.757	0	40	KHAB	
COc1ccc([C@@H]2C/C(=C3\C(=O)NC(=O)N(CCc4ccccc4)C3=O)NN2c2ccccc2)cc1OC	9123893	BDUWHVLXHXGONT-YDYXIROLSA-N	512.566	3.735	0	40	KHAB	
COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC	13603284	RVNVENBWCVRXGW-OGRZUZBBSA-N	511.603	3.891	0	40	KHAB	
CCc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	13689535	FLYOQESTXSGKNW-ZGQJUUMOSA-N	504.590	3.939	0	40	KHAB	
CCOC(=O)C1CCN(CN2C(=O)[C@@]3(S[C@H](C)C(=O)N3c3ccc(OC)cc3)c3ccccc32)CC1	16682765	NJFZBZWEEVIHKZ-CLYVBNDRSA-N	509.628	3.596	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	33498389	JKRDHPDHMJXWHW-MFUBYVTQSA-N	510.587	3.733	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2cc(C)ccc2C)cc1OC	38145978	IGLUPTXBDGNNKT-DWACAAAGSA-N	549.624	3.713	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2-c2ccccc2OC)cc1	49918025	BVOFTXLMMQRLLK-UHFFFAOYSA-N	634.784	3.918	0	40	KHAB	
Cc1ccc(C)c(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)c1	59671411	VDMOCAOYGWMPPV-MJGOQNOKSA-N	526.453	3.919	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc2)cc1	60028847	YUPYQPCTXJOEAG-UHFFFAOYSA-N	537.623	3.663	0	40	KHAB	
C[C@H](CN)CC[C@@]1(c2c(O)n(C)c(=O)n(C)c2=O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C	70704605	AETOFVLWNRPAPR-QWOJSCRWSA-N	569.787	3.945	0	40	KHAB	biogenic
O=C(O)C[C@H](NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C1=O)C(=O)O	70707116	FNXNDWCDMQMYDX-KJOQGJGQSA-N	586.988	3.962	0	40	KHAB	biogenic
Cc1c(NC(=O)NCCCCCCNC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C	97990139	LCYOGFOAZQDALB-UHFFFAOYSA-N	574.686	3.786	0	40	KHAB	
CCCCN(C(=O)c1cc(Br)c(Br)s1)c1c(N)n(CCCC)c(=O)[nH]c1=O	98050271	PVVSGQZGTXNNQN-UHFFFAOYSA-N	522.263	3.952	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	100189923	DSLQZEMKOLOFLC-RISWYLRJSA-N	536.650	3.913	0	40	KHAB	
O=C(Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCCC3)ccc21)Nc1ccc(Cl)cc1C(F)(F)F	102433881	NFFOYRJTZFFBSV-UHFFFAOYSA-N	528.940	3.882	0	40	KHAB	
CN(C(=O)COC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N(C)C1CCCCC1)C1CCCCC1	102929727	KRLNEULOWXCRSC-SANMLTNESA-N	587.714	3.730	0	40	KHAB	
COc1cc(C(=O)N[C@H](CCSC)C(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)cc(OC)c1OC	103060046	WBTRGYDHUIVEQZ-OAHLLOKOSA-N	560.456	3.756	0	40	KHAB	
C[C@H](Sc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	103137491	QDRDEPDHMXILMZ-ZDUSSCGKSA-N	549.012	3.948	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	223109977	WVMPYPSDPHIGAS-OAQYLSRUSA-N	509.672	3.980	0	40	KHAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1)S(C)(=O)=O	223185275	YSOZNOBWEBEKOK-SANMLTNESA-N	529.678	3.664	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223241629	ZRUNNBTVRYNNRO-MHZLTWQESA-N	551.709	3.936	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223602712	WQVVTIQSSBZBAC-JOCHJYFZSA-N	533.691	3.500	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224081597	SVOLWSBDISZICY-MUUNZHRXSA-N	551.709	3.936	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224111470	VRCVUAIATBOMBU-GOSISDBHSA-N	500.448	3.703	0	40	KHAB	
COc1ccccc1OCCNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	224210664	DDIMZLFXYSMSMP-MRXNPFEDSA-N	501.432	3.739	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224530006	OMVIQSWWVYHHLU-QFIPXVFZSA-N	538.508	3.795	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	224851375	DLJFGVXTIBCMLJ-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	225542238	AMCFMPBFKZWQAC-INIZCTEOSA-N	537.411	3.698	0	40	KHAB	
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c(C)n1-n1cnnc1	225586334	JNQBEOREGBPPDP-DNQXCXABSA-N	504.595	3.543	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NC(C)C)c1	225658448	LHEWHJALSDKRDG-QFIPXVFZSA-N	583.707	3.850	0	40	KHAB	
COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c1	225845184	DYVZTIHGVMSOHZ-OAQYLSRUSA-N	523.655	3.701	0	40	KHAB	
CC(C)c1nc(Cc2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(Br)cc3)cc2)no1	226065070	LQZRVRNSZPJJCD-UHFFFAOYSA-N	507.410	3.806	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)cc1	260994520	DDVSTVGMJILYAU-GOSISDBHSA-N	538.508	3.710	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Br)c1OCc1ccc(F)cc1	408548546	IMWLYTKRRBOCNT-RQZCQDPDSA-N	507.312	3.632	0	40	KHAB	
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1	408626005	XVSFNNCXBKEBHD-JXMROGBWSA-N	507.631	3.874	0	40	KHAB	
CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)cc1	408653622	JBJUQGZMGJBGFT-QGZVFWFLSA-N	517.376	3.777	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)cc1	408654154	JUXOAVTZZWSIFU-VWLOTQADSA-N	571.630	3.837	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4C)CC3)cc2)c(OC)c1	408695636	SIXMWQHTJDSTSO-UHFFFAOYSA-N	587.720	3.994	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)C)c(=O)n2[C@H]1c1ccc(OCC)cc1	408836489	RRWJNPSSIRKALW-ZDQFFALBSA-N	506.624	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(I)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	408920037	GMMVNJIABDJIJF-WQLLJXGDSA-N	715.360	3.897	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCC(=O)Nc1ccc(C)cc1	409148555	ZVCPRQCYOIPPSS-QGMBQPNBSA-N	535.372	3.905	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)N4CCCC4)cc3)c2=O)=N1	409170879	WYSGVZVSBOIOJN-OINPTKSXSA-N	619.740	3.597	0	40	KHAB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccccc2Br)ccc1OC(C)=O	409378318	NUWGRPZGXKQSFL-CLJLJLNGSA-N	688.436	3.791	0	40	KHAB	
COC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2cccc(C)c2)[C@H](OC(=O)c2cccc(C)c2)C(=O)O)c1	409381922	OZRRARYVCYHPQL-GOTSBHOMSA-N	519.506	3.564	0	40	KHAB	
CCc1nccn1CCOc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)c(C)c3)C2)ccc1OC	585284064	UOQAZOYMDKQOCT-HKBQPEDESA-N	550.700	3.624	0	40	KHAB	
Cc1cc(C(=O)N2CCC[C@@](COc3cc(C)c(Cl)c(C)c3)(CC(=O)N3CCC(O)CC3)C2)n[nH]1	585288255	ZMGTVQHQGPVSKB-AREMUKBSSA-N	503.043	3.663	0	40	KHAB	
Cc1ccc([C@H]2c3c(nc4sc(C)nn34)CCN2C(=O)COc2ccc(NS(C)(=O)=O)nc2Cl)c(F)c1	644156875	XGWSHBGTWKYXMM-FQEVSTJZSA-N	565.052	3.520	0	40	KHAB	
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)cc1	1775937836	PKNFPFFOAWITLF-RZUBCFFCSA-N	530.691	3.636	0	40	KHAB	
CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3nonc3C)Cc3ccccc31)N2Cc1ccccn1	2037940828	KXYICLDYBUTASV-RPBOFIJWSA-N	502.619	3.524	0	40	KHAB	
CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CC[C@H](C)C3)[C@@H]1CCS(=O)(=O)C1	3383746	BQJKAGCDBFSVCP-AZUAARDMSA-N	559.779	3.953	0	40	KHAB	
O=C(COc1ccc(Br)cc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1	4109715	DKMGDVBGWGUMLI-UHFFFAOYSA-N	543.443	3.897	0	40	KHAB	
O=C(COc1ccccc1)NCc1nnc(SCC(=O)Nc2nccs2)n1-c1cccc(Cl)c1	9369056	WGJNWVQBTZQBCR-UHFFFAOYSA-N	515.020	3.803	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1ccc(OCC)cc1	16691555	GGRCHJMHKKFEJV-MSMNXAATSA-N	500.576	3.927	0	40	KHAB	
COc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nc2c1	17245418	LBJACZNQQSKRGM-GOSISDBHSA-N	516.689	3.934	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2C)cc1OC	17376722	KRZMJRDBPVTVEJ-JIPXPUAJSA-N	551.665	3.873	0	40	KHAB	
Cc1cccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c12	19826356	GIAYOZJWMAQOBZ-NDEPHWFRSA-N	505.626	3.779	0	40	KHAB	
CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12)C(=O)NCc1ccco1	33357789	AGTGXQBBMPAHEK-DHLKQENFSA-N	587.658	3.892	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1OC	59929394	GOZWXAULXZTGFU-XMMPIXPASA-N	558.100	3.904	0	40	KHAB	
COc1ccc(CN(CC(=O)O)C(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1	71788191	NJUCBQMDTSVIGD-UHFFFAOYSA-N	504.539	3.656	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	100072554	VAGATPPQJOLDHM-IMEWXKHHSA-N	573.465	3.587	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC(C)(C)C)c3cccs3)n2)o1	100276295	BWWAAAJMHISQDZ-HSZRJFAPSA-N	536.614	3.763	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)c1	100337887	VMECILDEQCLJKW-FREGXXQWSA-N	541.652	3.856	0	40	KHAB	
CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2C)cc1	100859770	IANJKYHRQWLMKP-IZHYLOQSSA-N	537.729	3.687	0	40	KHAB	
COc1cccc(CNC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)c1	102611089	BPKLPBCMVSUTQX-UHFFFAOYSA-N	528.634	3.754	0	40	KHAB	
CCn1cc(C(=O)NCc2cccc(C(F)(F)F)c2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	102920704	XFXORFKKPSRZOE-UHFFFAOYSA-N	549.619	3.980	0	40	KHAB	
COCCN(C(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	150497165	MXBFJWPWDZRPSX-UHFFFAOYSA-N	636.109	3.979	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc5c(c4)OCO5)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	163769134	MMCWGNXPRQGTFN-CRVZZPNQSA-N	628.659	3.843	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222939426	XMYSJOQSKMKMTG-HXUWFJFHSA-N	557.644	3.957	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223022395	BRZPJJSUAKNDRW-NDEPHWFRSA-N	533.694	3.790	0	40	KHAB	
COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@@H](C)C(=O)NC(C)(C)C)c1	223053749	NPEULCNOWNKDTL-FQEVSTJZSA-N	525.671	3.801	0	40	KHAB	
Cc1ccc(CNC(=O)[C@@H](Cc2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223115424	MENHMFDJDOFDQP-AREMUKBSSA-N	542.101	3.796	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223245626	QILGKGYGORLMDT-MSOLQXFVSA-N	564.502	3.706	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223556995	IIEINSOHEGHNIM-FQEVSTJZSA-N	523.646	3.887	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223585316	ATGILLRRQVTYQY-XMMPIXPASA-N	598.519	3.760	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223733742	BAKIZWNCTGULLM-SFHVURJKSA-N	536.492	3.691	0	40	KHAB	
O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc(CN2CCOCC2)cc1	224542943	OMGSCNFYFRZJLQ-UHFFFAOYSA-N	514.047	3.684	0	40	KHAB	
Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)s1	224790201	AEWVOSAXBSUADD-UHFFFAOYSA-N	504.981	3.623	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)s1	224792306	CBUMJJVPLQPBEZ-UHFFFAOYSA-N	520.658	3.562	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224920780	FIVAGSVOUGMRFA-HSZRJFAPSA-N	524.083	3.694	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224946141	PIWKFOVGGVVLKK-SANMLTNESA-N	583.682	3.528	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224993376	HJHHYLLHSQUHAJ-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	225044117	CBMPBEXMAFGJOQ-HSZRJFAPSA-N	567.708	3.885	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(I)cc1	225466788	GOVJOHRLSWJPMB-ZDUSSCGKSA-N	531.188	3.596	0	40	KHAB	
CN(c1cc(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)ccc1Cl)S(C)(=O)=O	225971774	RPBLMERXZDVXBM-DEOSSOPVSA-N	528.030	3.503	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)CC2)cc1Cl	226080090	XINXDJIXIGYJAS-MUUNZHRXSA-N	598.121	3.902	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@H](c4ccccc4)c4sc(=O)[nH]c4S[C@H]23)cc1	245228798	FSZDTZYDUGCYOV-AKPRGIIDSA-N	531.659	3.857	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3cc(OC)ccc3OC)Oc3cc(C)ccc32)cc1	260845636	VJLNBAILPRHSAR-HFJWLAOPSA-N	526.611	3.855	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(I)cc3)CC2)cc1	408555170	FCQPQWQPEPINHI-UHFFFAOYSA-N	514.385	3.729	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1	408864677	ZCIRKISRVAYILI-ZDGAQAAHSA-N	625.545	3.540	0	40	KHAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(C)n(C)c3C)c(=O)n21	408948882	LAWYZUFKYILVMO-YOURIZNBSA-N	558.498	3.913	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)C)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408955292	XYIITFSGGDUVFG-VVOOWDFBSA-N	513.015	3.857	0	40	KHAB	
CCOc1ccc(NC(=O)COc2c(Br)cc(C(=S)N3CCN(C)CC3)cc2OC)cc1	409256173	ODQPQHPCUZXACC-UHFFFAOYSA-N	522.465	3.797	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)ccc3OCC(=O)Nc3cccc(F)c3)C2=O)o1	409398066	BQNCSKFIPPMQCK-GRSHGNNSSA-N	527.892	3.969	0	40	KHAB	
COc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)c(C)c3)C2)cc1OCCCn1ccnc1C	585281732	QKYQJAIVPNSZBW-WJOKGBTCSA-N	550.700	3.760	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(CCc2ccccc2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1	927656	MPHZZQCYCZHWEW-UHFFFAOYSA-N	510.598	3.825	0	40	KHAB	
COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C)ccc1S(=O)(=O)Nc1ccc(C)cc1C	2649893	XKBOMWDNTWGMQZ-UHFFFAOYSA-N	504.586	3.920	0	40	KHAB	
CCCn1c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)nc2ccccc21	6153613	FNJLDXZIJDEWMX-UHFFFAOYSA-N	511.648	3.710	0	40	KHAB	
COc1cc([C@H](C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc(OC)c1OC	6906435	IDLOSRMQFFXERL-HSZRJFAPSA-N	595.703	3.612	0	40	KHAB	
CCOc1cc(/C=C2\NC(=S)N(c3ccc(OC)cc3)C2=O)cc(I)c1OC	8399588	NUFZTYSZLAXKIS-YBEGLDIGSA-N	510.353	3.969	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccc(C)o2)cc1	12478591	XSCOGCUOFCEDOQ-QHCPKHFHSA-N	506.563	3.841	0	40	KHAB	
CC[C@H](C)N(C(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1	13129733	ZFIJQDVCHTXEGS-HKUYNNGSSA-N	502.637	3.980	0	40	KHAB	
C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1)c1ccccc1	20492069	PPFDZTPNJVEQFO-FQEVSTJZSA-N	507.612	3.592	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3)CC2)cc1C	22247411	OKCIEGCOKJTXBC-SANMLTNESA-N	507.656	3.632	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2OC)cc1Cl	22269741	FHAMNXPXUVJNOT-JOCHJYFZSA-N	503.020	3.953	0	40	KHAB	
NC(=O)C1CCN([C@H](c2cccc(Br)c2)c2sc3nc(-c4ccco4)nn3c2O)CC1	22852033	LMQKXVOHGCKHGP-MRXNPFEDSA-N	502.394	3.806	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)c1	35828098	UUWOXPVNPCBTJI-GURVGDRESA-N	520.589	3.961	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)cc1Cl	59652119	FAOICNLLBPKVLW-UHFFFAOYSA-N	544.029	3.655	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)c2)cc1	60028774	AUIYRIYSLPYXPJ-UHFFFAOYSA-N	537.623	3.947	0	40	KHAB	
CCCn1cc(C(=O)N(C)Cc2ccccc2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1	67337591	OOOJLJWCJJGMHX-UHFFFAOYSA-N	516.067	3.730	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCC)=C(C)N=3)cc1	97959591	MGEZGEJFLUYTEJ-IVNHJSRESA-N	536.650	3.994	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(O)n2)c1	97999338	LIYFITIYTBJCCT-UHFFFAOYSA-N	540.417	3.526	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(CCc1ccc(OC)c(OC)c1)C(=O)Cn1nnc2ccccc21	100355492	BQNUSJWFCRGGJJ-NDEPHWFRSA-N	544.656	3.961	0	40	KHAB	
Cc1ccccc1[C@H](OC[C@@H](O)CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1)c1ccccc1	100901271	PGNYEIFCRDOLDV-KDYSTLNUSA-N	534.600	3.886	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(Nc2ccccc2OC)c(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	102938876	AKXFVLXZABABGF-UHFFFAOYSA-N	632.761	3.508	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c2)cc1	102996716	BROLAOZUQKIITO-UHFFFAOYSA-N	557.625	3.611	0	40	KHAB	
CCC[C@H](C)C[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O	150664061	CFOIYOQEQJFMGC-XYIVDDOISA-N	705.839	3.593	0	40	KHAB	biogenic,in-vitro
CC(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170621368	LLIDXSLTGXJBBQ-OOLDPQGUSA-N	647.427	3.684	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	222416262	MQPUGEFGEZHUEK-OAQYLSRUSA-N	509.628	3.717	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222892856	QQMVKDVJVGVYMF-RUZDIDTESA-N	533.691	3.582	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223015144	DXWKGYXEUBCIGM-FQEVSTJZSA-N	616.534	3.969	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223376215	UVGNDWLEJQSPDP-OAQYLSRUSA-N	554.109	3.845	0	40	KHAB	
Cc1cccc(C)c1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223880221	DUILAMVINOTGGT-FQEVSTJZSA-N	503.640	3.685	0	40	KHAB	
CCCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)s1	224212071	NKYFEDHAFYREBX-UHFFFAOYSA-N	519.512	3.983	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224325073	PFHKSKSSJAPPJQ-HXUWFJFHSA-N	544.899	3.812	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)Oc3ccc(Cl)cc32)cc1	224401874	QEXYPIIARGTGRR-NDEPHWFRSA-N	650.175	3.675	0	40	KHAB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224410687	RCLYELKABWVSFT-QHCPKHFHSA-N	592.567	3.908	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224495349	HZZZPJKJVJNPTG-GOSISDBHSA-N	528.502	3.991	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	224532587	JWDLONSGNRDTHH-DEOSSOPVSA-N	511.644	3.558	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224936744	NIWRFLOAENRJIO-VWLOTQADSA-N	517.692	3.676	0	40	KHAB	
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3nc(-c4cccc(Cl)c4)no3)s2)c1	225169040	CEGIJQYWCZLIKV-UHFFFAOYSA-N	504.981	3.623	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225358384	HQLVDEPKEXWTAF-FQEVSTJZSA-N	540.469	3.862	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	225466250	OXCZJBUTHJZXSE-MRXNPFEDSA-N	544.899	3.812	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225556068	WLOALQQXFDHQEM-RUZDIDTESA-N	528.074	3.801	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)C2CCCCC2)cc1Cl	226052127	NQFCSVNQBAONOC-UHFFFAOYSA-N	558.122	3.869	0	40	KHAB	
Cc1cc(OCC2(CC(=O)N3CCN(C)CC3)CCN(S(=O)(=O)c3ccccc3C)CC2)ccc1Cl	257292162	QKGOSVVSTMZWLQ-UHFFFAOYSA-N	534.122	3.971	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)C)c1ccc2c(c1)OCO2	260887046	PYQPNFMKQZOHJK-AREMUKBSSA-N	565.692	3.736	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	260974661	NCTBDWSBWMFOAP-MBSDFSHPSA-N	615.534	3.788	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408559397	LYPXRPRHDUGLGI-UHFFFAOYSA-N	577.581	3.958	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc2)cc1	408626120	LZKBDQKBZRWBIX-DHZHZOJOSA-N	505.640	3.748	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)c2ccccc2)cc1	408627889	QZPQVPWPUIMXLZ-UHFFFAOYSA-N	530.606	3.854	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)cc2)cc1	408701181	SXWPTDJAXXVSTK-UHFFFAOYSA-N	550.058	3.722	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(O)c(Br)c4)c(=O)n32)cc1OCC	408935755	NOIKLCBLCBHPJN-PKZJLGKPSA-N	593.883	3.937	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(O)cc3)c2=O)=N1	409034137	NHZSXBJXGMGXRK-FJWZAKCXSA-N	513.015	3.946	0	40	KHAB	
CCOC(=O)COc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	409034478	NXXHKJKYSVFAJB-GKKFRVOYSA-N	556.640	3.893	0	40	KHAB	
Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C	409171204	YSLRRZMXAUSDDG-UHFFFAOYSA-N	502.438	3.784	0	40	KHAB	
CN(CCc1ccccc1)c1ncc(C(=O)N(CCc2ccccc2)CC(=O)O)c(CCCCCN)n1	585267471	NLKMPKSINHXUAB-UHFFFAOYSA-N	503.647	3.597	0	40	KHAB	
CCc1nccn1CCCOc1ccc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)cc1OC	585273480	RUKXOWBUBQZTRE-LJAQVGFWSA-N	509.647	3.874	0	40	KHAB	
O=C(c1ccc2ncccc2c1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643579013	OKHCEXATBIHYRQ-URLMMPGGSA-N	545.680	3.798	0	40	KHAB	
Cc1ccccc1[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	1341891	MDDHLPDABKOXDQ-PZGXJGMVSA-N	541.608	3.534	0	40	KHAB	
COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	1899150	KCYHFSIQKOMBRO-UHFFFAOYSA-N	560.057	3.887	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCC(C)C)c1ccc(F)cc1	6631402	DYTQMVOXDSCMRD-QFIPXVFZSA-N	527.622	3.912	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	8424731	NCSMQRIZRUWVQD-JWWRODRKSA-N	549.432	3.828	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)Cc2ccccc2)cc1C	10301716	XGPIJGZJPVYYJZ-UHFFFAOYSA-N	507.656	3.933	0	40	KHAB	
CC(=O)c1cccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1	12489588	IUYRWVTXMDKQFI-ZEQKJWHPSA-N	519.623	3.750	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2cccc(O)c2)[C@@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1N	12702485	MUZZEDQSYACPNO-HXUWFJFHSA-N	514.007	3.630	0	40	KHAB	
CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(Br)cc4)cc3)nn12	14273840	DVLZURAWXPAHOO-UHFFFAOYSA-N	501.435	3.982	0	40	KHAB	
COc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1	16001155	ILUQVSSPLZCOND-QEGGNFSNSA-N	509.518	3.578	0	40	KHAB	
CCOc1ccc(N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)S(C)(=O)=O)cc1	20028453	IVBYPCPGPBCNOM-UHFFFAOYSA-N	507.656	3.785	0	40	KHAB	
COc1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1OC	44857245	GRZMWIWLDFVJGA-UHFFFAOYSA-N	523.655	3.811	0	40	KHAB	
CCOC(=O)C1CCN([C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1	57589873	PWDLWWCATLKIDI-RUZDIDTESA-N	500.603	3.544	0	40	KHAB	
O=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1ccc(I)cc1	100007934	BFBUSKZVYKRFOK-UHFFFAOYSA-N	552.131	3.721	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccccc6)[C@H]45)[C@@H]3C2=O)cc1	101149016	FSZDTZYDUGCYOV-HGIAOARLSA-N	531.659	3.857	0	40	KHAB	
O=C(CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12)NC1CCCCC1	101385518	CNIJYOMYFPEVNP-AREMUKBSSA-N	572.735	3.956	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)C(=O)CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	102978453	HLWSVCPTGYDDBK-OAQYLSRUSA-N	513.502	3.974	0	40	KHAB	
COc1ccc(OC)c(NC(=O)COC(=O)c2cccnc2SCC(=O)Nc2cc(OC)ccc2OC)c1	103074117	SRIIKXAVFUYDJO-UHFFFAOYSA-N	541.582	3.642	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3cnn(C)c3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	108449267	YMPPTGOPNSUSIE-CUNXSJBXSA-N	563.655	3.672	0	40	KHAB	biogenic
CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	108952230	ZFJGTYNOGFPVLM-SFHVURJKSA-N	524.430	3.808	0	40	KHAB	
COc1cccc(N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1	215909080	YNMVLQHUVXXQBF-UHFFFAOYSA-N	573.693	3.631	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)C2)cc1Cl	222604622	KSHSKNVJWMCVKE-GOSISDBHSA-N	550.106	3.833	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)c(C)c2)cc1	222764968	JZBAOYWVXUWHIR-UHFFFAOYSA-N	531.656	3.680	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223038841	NBBGRSGILCYVQY-VWLOTQADSA-N	569.655	3.654	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224002899	QDUXPJOOHKZIOS-XMMPIXPASA-N	517.692	3.802	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C	224123160	RWDLOXGLIRAGAK-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224334316	QNDUCLTWQIIFIS-NRFANRHFSA-N	578.540	3.518	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224337933	NWKZVOMHSOLJGT-OAQYLSRUSA-N	538.066	3.558	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224598603	UYVKPFLIBYZPKS-HHHXNRCGSA-N	573.662	3.906	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224652086	HEEMIPZADHXXFL-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
CCOc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O	224805922	RPJFOFDLOVOUTN-UHFFFAOYSA-N	569.655	3.877	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	224981920	BEYFYUCVJSWXTK-QFIPXVFZSA-N	553.681	3.843	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)s1)c1ccccc1Cl	225619495	VSWVIYMAWMXYQB-UHFFFAOYSA-N	506.009	3.871	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)c1	225734918	UJYBVYBIXXLFNN-NDEPHWFRSA-N	581.735	3.882	0	40	KHAB	
CCOC(=O)[C@H]1[C@H](c2c(Cl)cccc2Cl)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	248266296	FBLINOOMQTVGHP-RAZVHJQOSA-N	542.256	3.541	0	40	KHAB	
CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CCCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)CC1	257237560	HHAXVEULJPQAPH-VWLOTQADSA-N	557.610	3.859	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC	260800516	PEGRPPXQUDMBPK-OAQYLSRUSA-N	545.702	3.644	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1	260832623	KUXFLGGBLCYDLC-GOSISDBHSA-N	512.584	3.548	0	40	KHAB	
COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Br)ccc21	408578229	KIOBQMNDVJBBDF-UHFFFAOYSA-N	507.772	3.532	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(I)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409042809	CTRVOCMNAPPZKD-XFOXHJFNSA-N	757.397	3.822	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(C)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409045516	PUOXUFCTGBTIEX-CBYYHRJHSA-N	506.624	3.903	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409047868	NOIRZALDFOOLGY-PYODIACCSA-N	588.686	3.585	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(Sc4ncccn4)o3)c2=O)=N1	409100187	QKWAYXPIFOAUFY-JRXNCPAPSA-N	576.656	3.841	0	40	KHAB	
O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)CCOc2ccc(F)cc2)CCO1)N1CCCCC1	585286774	QSBSIPRWXIEQIZ-MHZLTWQESA-N	502.558	3.813	0	40	KHAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)c(F)c3)C2)ccc1OCCCn1ccnc1	585288054	VABNITHVECCPOQ-UIOOFZCWSA-N	520.001	3.530	0	40	KHAB	
CC(=O)N1CCCN(Cc2ccc(F)cc2)CCN(CC(=O)Nc2cn(C)nc2C)Cc2ccccc21	643554481	ANRSKCKVIGQQMQ-UHFFFAOYSA-N	506.626	3.567	0	40	KHAB	
CCOc1ccc(S(=O)(=O)CCC(=O)NCCN2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cc1	643561239	CORPHICWSUQPSO-UHFFFAOYSA-N	599.794	3.759	0	40	KHAB	
CC(=O)N1CCC(c2cnc(CCC(=O)NCCN3CCC4(CCCCCc5ccccc5OCCNC4=O)CC3)cn2)CC1	643561380	HYMANXBPZFCWMT-UHFFFAOYSA-N	618.823	3.645	0	40	KHAB	
CCn1ccnc1CN1CCC2(CC=CCOc3ccccc3C(=O)NC[C@@H](Cc3ccccc3)NC2=O)CC1	2037826432	RQFZGCNJSQQBLE-AREMUKBSSA-N	541.696	3.981	0	40	KHAB	
CCc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1	797073	DTAWZXXFOWZESB-UHFFFAOYSA-N	516.558	3.819	0	40	KHAB	
COC(=O)c1ccc([C@@H](C(=O)NC(C)(C)C)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1	6074842	GYIVYPSNFPVTNO-MHZLTWQESA-N	527.625	3.945	0	40	KHAB	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCc2ccc(C(F)(F)F)cc2)C(=O)[C@]31C	8952625	NOMDMUOYAWANBP-SXBQZSJRSA-N	514.504	3.936	0	40	KHAB	biogenic
COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(F)c2)c1	9193560	JGCIJPXQZPRVCQ-HOFKKMOUSA-N	517.561	3.649	0	40	KHAB	
CCOCCCNC(=O)[C@@H](c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnccn1	9601399	SLWZMWHAYMCWHI-XMMPIXPASA-N	510.978	3.785	0	40	KHAB	
O=C(NCC(=O)N(CCc1ccccc1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1cccs1	12489185	MZNQQLAKTYBWSI-BVAGGSTKSA-N	505.640	3.586	0	40	KHAB	
CCOc1ccc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2N2CCOCC2)cc1OCC	13014148	IUDGHSAPVLHGGU-UHFFFAOYSA-N	505.637	3.603	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	13030864	XHHANSFDTQKLGA-MHZLTWQESA-N	514.586	3.534	0	40	KHAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccc(F)cc1	22838937	WCYROWFQKKDZFL-FTJBHMTQSA-N	514.601	3.939	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(N[C@H](NC(=O)OC[C@@H]2CCCO2)C(Cl)(Cl)Cl)c1	26779971	JNJPDHZJXJKUFK-GOEBONIOSA-N	502.848	3.731	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)c1	35375677	ZBBALFQLJJDNOW-YDXRHMNESA-N	506.562	3.653	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@H]3C2=O)cc1	101503005	LGCAMOACTWRKSG-XDZDDBEASA-N	547.615	3.911	0	40	KHAB	
CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1OC(C)=O	123346856	UYQMTWMXBKEHJQ-YSCQEINGSA-N	576.727	3.681	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1ccc(Br)c(Cl)c1	138751460	IEUIPQILIDWYKC-LBPRGKRZSA-N	573.625	3.540	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222773122	GMRVNQLGAGHSDN-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1	222942915	AMNIHAUIJPXQKV-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	222948626	GFVIPDKEEKVMMM-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223040657	OMHQCQIGYMFLRI-AREMUKBSSA-N	541.645	3.891	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223042970	ICDTZIMKPHEQSM-SFHVURJKSA-N	568.534	3.864	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	223232545	QUSWOGPLKBOTDU-MUUNZHRXSA-N	551.709	3.702	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223241375	RJGJGISBSPNLLG-JOCHJYFZSA-N	533.691	3.500	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223254412	ZIUBKGBTFOBSDG-KRWDZBQOSA-N	542.471	3.688	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223638091	MHZXXSVNDDGFEI-HSZRJFAPSA-N	509.619	3.763	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223745525	OLEPLYXAQVSCHC-MUUNZHRXSA-N	551.709	3.854	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223847335	JHVPSYRCDBOSFX-SFHVURJKSA-N	522.067	3.591	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224172245	AHXJCSCDFQVCRR-XMMPIXPASA-N	529.703	3.944	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(I)cc1	224549520	YMHYNHBLYGCOOZ-FQEVSTJZSA-N	510.372	3.622	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1	224561209	UWRNGDQSCPEEMD-UHFFFAOYSA-N	511.619	3.554	0	40	KHAB	
COc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1OC	224734359	XANIXFZPOUIRBN-UHFFFAOYSA-N	502.564	3.618	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225504471	CXWRQXCJWQHIIL-SANMLTNESA-N	583.682	3.877	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCNc3ccnc4cc(Cl)ccc34)CC2)cc1OC	226074635	NSSWDHCJNJKRGV-UHFFFAOYSA-N	547.077	3.925	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260778276	IDCNTNDNLMEZSE-HXUWFJFHSA-N	533.666	3.857	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260918103	SKGMFWTYGIXIQQ-JOCHJYFZSA-N	517.692	3.739	0	40	KHAB	
Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NC[C@H]2CCCO2)c(Br)c1	408582197	VVZLIONXLZIPBS-MRXNPFEDSA-N	533.810	3.983	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1	408617581	HFCZXCJPSUWYOB-UHFFFAOYSA-N	509.628	3.980	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	408629771	HRHVATIOBOUMRA-UHFFFAOYSA-N	525.627	3.604	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408822085	DXWJWWFQETZPBA-UHFFFAOYSA-N	516.572	3.564	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c2=O)=N1	408872383	MFUDQUSPAVAHRS-PRLWALMFSA-N	594.686	3.920	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1	409131577	IYQZPWFJIRFEOH-FYJGNVAPSA-N	561.012	3.911	0	40	KHAB	
CCc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccc(OC)cc3)CC2=O)cc1	409134646	SRMQVLBOOZTMHJ-JOCHJYFZSA-N	501.583	3.944	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2=O)=N1	409158078	XHDYRFNVSPDLND-ZNRKBWGRSA-N	623.760	3.749	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)ccc1OCC(=O)O	409167152	HCJBFOLMRSNLHG-VCHYOVAHSA-N	535.372	3.986	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409172797	LMXKCAPIOPCUGC-NXYYLBPMSA-N	641.794	3.698	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1I	409217661	RGFDSOIBBXUWJV-RQZCQDPDSA-N	693.207	3.508	0	40	KHAB	
O=C(O)COc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1I	409227582	QGTKCEAEKXCTBV-OVCLIPMQSA-N	557.138	3.610	0	40	KHAB	
O=C(Cn1nc2ccccc2n1)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1	643564001	TUSKBNIWLCHGAX-QHCPKHFHSA-N	531.657	3.924	0	40	KHAB	
CN(C)CCN1CCN(C(=O)CN2CCCC(C)(C)COc3ccccc3Oc3ncccc3C2)CC1	643575827	QDYCCPUTCDYNEZ-UHFFFAOYSA-N	509.695	3.581	0	40	KHAB	
O=C(c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2)N1CCN(c2ncccn2)CC1	643580724	SCFZPEKNLBJJAU-UHFFFAOYSA-N	564.690	3.836	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1CCCCCCN1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	1615055507	OFDNBYILCPGTIM-QRJHUOOSSA-N	776.894	3.873	0	40	KHAB	
CC(C)CNc1ccnc(NCc2csc(-c3ccc(C(=O)NCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc4ccccc4)cc3)n2)n1	1776028924	CMKAAFQRJONAAN-ZHAMFGDSSA-N	804.031	3.621	0	40	KHAB	
Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	2202110	ICDGEVKENNCAGX-UHFFFAOYSA-N	509.613	3.533	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1OC	2992668	LFMLSHLLNDWFOJ-VLOXRPPESA-N	543.439	3.578	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1	6134096	CPVPNDJBTGWQDP-JOCHJYFZSA-N	522.606	3.995	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(OC)c2)cc1	6601403	UTYVBMXDWIQDGX-QHCPKHFHSA-N	539.658	3.782	0	40	KHAB	
CCOC(=O)c1sc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)sc2c1C	9391400	RCXFZSYBDDNLDR-CHWSQXEVSA-N	523.658	3.893	0	40	KHAB	
O=C(O)c1ccccc1C(=O)NCCCCSC1=NN=C2c3ccccc3N[C@@H]2N1C[C@H]1CCCO1	13113448	IMRGTFAJUIERAQ-UZUQRXQVSA-N	507.616	3.635	0	40	KHAB	
O=C1CS[C@]2(C(=O)N(CN3CCN(Cc4ccccc4)CC3)c3ccccc32)N1c1ccc(F)cc1	20038494	KKVGLXOGILJZET-MUUNZHRXSA-N	502.615	3.880	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(C)o2)c(OC)c1	38144998	AUOMNDSRFCWOBQ-QHCPKHFHSA-N	567.599	3.586	0	40	KHAB	
COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)N32)c1	70706920	UBFAOJIJLQJPFD-FKIGELJASA-N	596.596	3.707	0	40	KHAB	biogenic
CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc3c(c1)OCO3)CCC2)[C@@H]1CCS(=O)(=O)C1	97979789	RRRNBICCCUYZDH-UMSHPIDHSA-N	548.617	3.643	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cccc(Cl)c3)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	100087484	FOTQNXISXKBITJ-UHFFFAOYSA-N	562.113	3.685	0	40	KHAB	
CCOC(=O)[C@@H]1C(c2c(Cl)cccc2Cl)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	101460219	FBLINOOMQTVGHP-NKPGLDSYSA-N	542.256	3.541	0	40	KHAB	
CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccc(OC)cc3)C(=O)N12)C(=O)NCc1ccco1	102741051	FCEMGAMSJARACU-DNQXCXABSA-N	559.648	3.781	0	40	KHAB	
COc1ccc(Br)cc1-c1nc(COC(=O)[C@H](C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)cs1	102777327	ZBHULIQLEDCSLX-ZDUSSCGKSA-N	568.471	3.950	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1	102777408	JRYOVLQQFJEIKN-IBGZPJMESA-N	556.635	3.524	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3Br)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	105497731	ONBDDWRCZLKHAW-VVOOWDFBSA-N	573.465	3.587	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCc3nc4ccccc4n3C)c(=O)cc1[C@@H](NC(C)=O)CC2	108449051	IUTRPJIWKLWQJJ-MBSDFSHPSA-N	599.688	3.867	0	40	KHAB	biogenic
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1Cl	222599864	ZQCZNHOSSLBXLJ-UHFFFAOYSA-N	541.066	3.824	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1	223009220	MQGAWQJZCQDGJX-MHZLTWQESA-N	595.718	3.602	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223080154	OHKJMSABVPHKDN-FQEVSTJZSA-N	500.448	3.621	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1	223137795	VWWOIRKYEILYRU-NDEPHWFRSA-N	520.073	3.971	0	40	KHAB	
COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1	223175974	VJJRWKSKWMDXOC-VWLOTQADSA-N	508.590	3.788	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223298485	JJTAYVDSKVBZTD-GOSISDBHSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	223555113	QUIKPNMXHDTTGU-NRFANRHFSA-N	511.619	3.883	0	40	KHAB	
COc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c1	224201241	JBBGJDKNRUYWPA-UHFFFAOYSA-N	501.432	3.739	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	224290445	YRELRVJAXFBYOH-HXUWFJFHSA-N	505.656	3.905	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(Cc2ccccc2Cl)CC1	224402278	TWTJPGPLXHZSSO-UHFFFAOYSA-N	520.095	3.922	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224581394	FGVSUPQJGAOWFO-XMMPIXPASA-N	566.120	3.989	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	225013125	GJTJVRBETDERIE-JOCHJYFZSA-N	583.707	3.851	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225309117	RQRBHMFYWFQJAL-AREMUKBSSA-N	545.702	3.726	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225386372	XVBWNYZJSISWOY-DEOSSOPVSA-N	539.645	3.853	0	40	KHAB	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2C1	253370857	XGWYBQCOZNQQHX-XTKUWJHGSA-N	620.824	3.640	0	40	KHAB	biogenic,in-vitro
COc1cccc(CN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260777213	YVSOZPYOXILVSK-LJQANCHMSA-N	524.083	3.837	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c1ccccc1	260841973	BDLINJLFAAHVJT-OAQYLSRUSA-N	541.645	3.972	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(CN4CCOCC4)cc3)Oc3ccc(Cl)cc32)cc1	260890965	VYICVRWQTWWXBO-HHHXNRCGSA-N	556.084	3.753	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260911643	FVKZHPOZWADQSR-AVRDEDQJSA-N	554.109	3.845	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)c2ccccc2OC)cc1	408616895	CWOGSGBVGNVZNN-UHFFFAOYSA-N	523.655	3.865	0	40	KHAB	
CC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408687094	UFLWJWSYHQTNDL-LPYSSPEISA-N	522.557	3.652	0	40	KHAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OCC	408946692	PKUIVBVPIXRBCD-MFUBYVTQSA-N	543.041	3.868	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1	409028944	VEBXRWZBTRWJKO-UHFFFAOYSA-N	511.600	3.676	0	40	KHAB	
COc1cccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1OCC(=O)Nc1ccccc1	409101158	VZDLPSHPIPZQBX-PXLXIMEGSA-N	514.538	3.553	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OCC)c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1	687910	CTXGXADZYAMSRC-ZRELAVNMSA-N	573.465	3.674	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1	886198	TWYJHQAKZGBUSG-SANMLTNESA-N	532.601	3.980	0	40	KHAB	
CCOC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCC(C)CC3)cc1)n2C	2717273	QSOCRNBHOGLWDP-OCOZRVBESA-N	501.630	3.578	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(Cc1ccco1)Cc1ccccc1Cl	6239120	LBYIIVHEDUNDRZ-RUZDIDTESA-N	548.987	3.928	0	40	KHAB	
COc1cccc(CNC(=O)CN2C(=O)N(c3c(C)cccc3C)S(=O)(=O)c3ccccc32)c1OC	8608669	CSDCWEWMRJCFRA-UHFFFAOYSA-N	509.584	3.772	0	40	KHAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)cc1	9354692	GNFLSBCFTKSBGE-UHFFFAOYSA-N	517.629	3.549	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(C)=O)cc1	13023532	GUKHBNPLOZRXCA-SANMLTNESA-N	513.602	3.864	0	40	KHAB	
CCc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	19940547	SNWMRILPTDSXST-UHFFFAOYSA-N	522.671	3.783	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4cc5c(cc4s3)OCO5)cc2)CC1	60209448	ZVMZJLSDFCPZQU-UHFFFAOYSA-N	530.672	3.654	0	40	KHAB	
COc1cccc(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4c5c(sc4n23)CN(C)CC5)c1	97954799	OGUGKBZYOIFLFM-UHFFFAOYSA-N	532.651	3.822	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1OC	100308474	OZHGGYMEZXDRKS-VWLOTQADSA-N	559.648	3.854	0	40	KHAB	
COc1ccc(CN(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	100380427	RKJBAYAIHOOLMM-UHFFFAOYSA-N	557.694	3.699	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105497228	YILVZIPXJBUDRL-ZRELAVNMSA-N	543.439	3.578	0	40	KHAB	
COc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1	106758544	SHWLSNJBAQKKSZ-JCMHNJIXSA-N	509.584	3.762	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222719907	BBYCDFREYYSETH-QFIPXVFZSA-N	560.459	3.524	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223300477	OTJRKXMHRRZOLV-DEOSSOPVSA-N	530.735	3.947	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	223575299	PTHXQJCSSRQOGA-NRFANRHFSA-N	511.619	3.883	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223641299	FLQMGEMNKQOQGC-RUZDIDTESA-N	530.735	3.948	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223800281	OVOFORAFFPODJP-MRXNPFEDSA-N	591.899	3.654	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1C	223880716	YIJUUVDFNICTFE-FQEVSTJZSA-N	503.640	3.685	0	40	KHAB	
CC[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223881602	NSQGVFCHNBKUKZ-UGSOOPFHSA-N	507.461	3.819	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223916701	XIPFMNKLGNBSHP-QGZVFWFLSA-N	572.511	3.864	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224116333	SMTKEDCHYKCFFY-RUZDIDTESA-N	571.671	3.982	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	224550702	XCQQTNHBQLIVAB-DEOSSOPVSA-N	517.692	3.802	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224751196	LQYFIQQXBSRKAU-JOCHJYFZSA-N	512.047	3.825	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224952240	DFCLAAXEUJSLGL-QHCPKHFHSA-N	508.084	3.728	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCCC2)cc1	224970107	PWJAEGOMPRYQNW-QHCPKHFHSA-N	558.745	3.791	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225263420	OMOKQGFFRQYZFY-OAQYLSRUSA-N	542.471	3.688	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	225419575	KSYPNOJTSHWIDV-HXUWFJFHSA-N	557.644	3.510	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	225457038	WFOICIROCKRAQW-NRFANRHFSA-N	511.619	3.963	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	225567705	IXQUSOKNAZKRDO-MHZLTWQESA-N	521.683	3.927	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	225591308	YNTQMMPYBZLECX-MHZLTWQESA-N	521.683	3.927	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225606744	UDSAESOTAHDHNX-AUSIDOKSSA-N	508.084	3.991	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225653021	DRVPDLODLKWATQ-OZNIXHKMSA-N	545.680	3.893	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)c1	225659376	UKQZFINXSNQAIW-QFIPXVFZSA-N	581.691	3.604	0	40	KHAB	
COCCO[C@@H]1[C@@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@@H]1n1cnc2c(N)ncnc21	230402179	JCXHIHKUTBGDNV-ADTMOOSWSA-N	627.698	3.724	0	40	KHAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(CC(=O)Nc4ccccc4)C(=O)[C@@H]23)cc1OC	245241405	CXKXDIGSZQWDCA-HRRKYCIGSA-N	577.684	3.566	0	40	KHAB	
Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@@H]2CCCN21	247920068	NSYREERHQFLSAZ-DWKCODDLSA-N	500.780	3.842	0	40	KHAB	
C[C@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccc2c(c1)OCCO2	260830778	HRVVEYWHJPASOC-UPCLLVRISA-N	514.987	3.945	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	260942345	IVCIEWBGEZIUFC-WMZOPIPTSA-N	512.047	3.886	0	40	KHAB	
O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)N1c2ccccc2S[C@H]2C=CC=C[C@@H]21	408542101	HAMJDIMMLHRSEZ-UNMCSNQZSA-N	530.679	3.968	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1	408594969	QCGKEWYBYUVCOY-UHFFFAOYSA-N	512.584	3.540	0	40	KHAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cc(OC)ccc2OC)C1	408661795	OLMVSKXBKVAAHM-OAHLLOKOSA-N	505.365	3.564	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408821155	CYGZWPFVMYDXGT-YMSBRDKKSA-N	543.041	3.868	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(N5CCOCC5)o4)c(=O)n32)cc1	408859577	YICZFBLKJMYMIQ-YMWOEAMWSA-N	570.671	3.702	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC(=O)O)c(Br)c4)c(=O)n32)cc1OCC	408943015	XTIWLFBDHQMYAU-YVLHRROSSA-N	696.370	3.804	0	40	KHAB	
CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccc(OC)cc2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1	408985239	ALPDIODJJLYDOB-HSZRJFAPSA-N	529.615	3.930	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408988264	RVXKLHQLFFCJDX-ZEKHAJRLSA-N	572.639	3.667	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409093117	XSYVTSMXUDULDM-PMPAQKPWSA-N	603.491	3.682	0	40	KHAB	
COc1ccc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Br)cc43)c(=O)n21	409118582	RLJXMAMVTTUMHL-JBCNATCCSA-N	602.894	3.934	0	40	KHAB	
COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC(F)F)cc4)c(=O)n32)c1	409168355	LPPZIHJCVSVGTA-VVOOWDFBSA-N	544.576	3.805	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1	409316013	XCKHDPYQBCTDMB-KRWDZBQOSA-N	526.567	3.845	0	40	KHAB	
O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1Cl)C(=O)NCc1ccco1)c1ccccc1Cl	409384664	DLLQQSHZXHNJBU-RTBURBONSA-N	506.294	3.738	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	2059982	BPBNDMSJTAUIAH-GTWFGUSFSA-N	512.587	3.877	0	40	KHAB	
CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(N)=O	4091811	SPEHZUBQFPEFQJ-KAYWLYCHSA-N	547.652	3.888	0	40	KHAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1	6821993	LWQCXKJVXKYUGG-QFIPXVFZSA-N	509.607	3.973	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4c(OC)cc(OC)cc4OC)c(=O)n32)c1	8451815	CCCFFWCVFPKPKO-RGFRMHDHSA-N	571.655	3.908	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1	9193737	PXQIDSRTHJQORV-IRPSRAIASA-N	527.625	3.548	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C2CCCCC2)cc1OC	9845873	LJIOWWSNZQJFBQ-UHFFFAOYSA-N	519.639	3.515	0	40	KHAB	
CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)scc12	11758001	JGIBDLHIBJMSIB-UHFFFAOYSA-N	584.676	3.915	0	40	KHAB	
CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12	12569699	IJCVKOKQSFUQHB-QHCPKHFHSA-N	511.607	3.501	0	40	KHAB	
CCOc1cc(Br)c(CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)cc1OCC	12849096	XVKIXJIAUOTMLG-HSZRJFAPSA-N	505.365	3.985	0	40	KHAB	
O=S(=O)(c1cccc(-c2cs/c(=N\c3ccccc3)n2CCCN2CCOCC2)c1)N1CCCC1	13777061	LNANJFQDGVSTBC-RQZHXJHFSA-N	512.701	3.956	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	16692906	IZMBENLKZOWKOJ-GJFKPFFXSA-N	506.624	3.904	0	40	KHAB	
O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1)N1CCN(Cc2ccccc2)CC1	26108676	YFZWBYKNUVYRGW-UHFFFAOYSA-N	510.487	3.880	0	40	KHAB	
CC(=O)c1ccc(N2CCN(c3nc4c(S(=O)(=O)c5ccc(C)cc5)nnn4c4ccccc34)CC2)cc1	59522911	SFOJQADABOBRFM-UHFFFAOYSA-N	526.622	3.948	0	40	KHAB	
O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59837707	SNHXDJUMYLIJIF-UHFFFAOYSA-N	580.103	3.771	0	40	KHAB	
COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](CC(C)C)N[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	70712177	DAKWRZLARHZNSH-OREFXHGKSA-N	520.589	3.775	0	40	KHAB	biogenic
C[C@@H](OC(=O)/C(=C/c1cccs1)c1cccs1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	97979408	JXSZPVHOXNECIH-GFXBCDTMSA-N	532.665	3.942	0	40	KHAB	
COc1cc(/C=C/C(=O)OCC(=O)N(C)c2ccccc2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC	97979533	DUBXCPADLFMGFK-BUHFOSPRSA-N	536.606	3.675	0	40	KHAB	
CCOc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)Nc2ccc(OC)cc2)cc1	97985165	RLOFRUHMORSILS-UHFFFAOYSA-N	624.745	3.586	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2F)C(=O)Cn2nnc(-c3ccccc3F)n2)cc1	100290551	APDRBMBVDIOAKS-QDPGVEIFSA-N	560.605	3.992	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC(C)(C)CC)c1cc(OC)c(OC)c(OC)c1	100355633	YMAWDYRPYLCEBL-AREMUKBSSA-N	555.676	3.758	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	100684086	CFWVGFIJSZFCAP-SUAMDDGLSA-N	580.659	3.530	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	100954744	FTLDHAZMOISBGM-SCRHHBKZSA-N	528.561	3.803	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](c3ccccc3)(c3ccc(C)c(C)c3)C2=O)cc1	102907545	BIAREKGNSDRYBI-GDLZYMKVSA-N	548.665	3.768	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	113938484	CKPWFDIQZWGMGH-UHFFFAOYSA-N	530.599	3.954	0	40	KHAB	
CC(C)(C)c1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5ccc(S(=O)(=O)N6CCCC6)cc5)CC4)nc32)cc1	150404951	QKUXRLYANVAPSS-UHFFFAOYSA-N	639.804	3.626	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OC(C)=O)c(=O)n2[C@H]1c1ccccc1	163757022	IYUBYQMFRPHMFU-RZXXJPOTSA-N	714.319	3.933	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	222372864	VYHDYAQLXAFHKU-HSZRJFAPSA-N	567.708	3.988	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	222759804	XOUWGHBJRQOGDW-SFHVURJKSA-N	538.508	3.856	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222885982	IDDFSVOVVHZAFT-HSZRJFAPSA-N	537.682	3.713	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223036280	GWGRAVSWRDOPHN-KRWDZBQOSA-N	554.507	3.556	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	223105480	LKWOKOJOUWPFGR-QZTJIDSGSA-N	512.047	3.886	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	223515669	SEBDYAWJNIWINX-OAQYLSRUSA-N	511.619	3.883	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223599601	XXRNIQPNRXKSST-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223862512	DKKCQBKXSRYPDJ-MRXNPFEDSA-N	558.484	3.822	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	223977216	KCXLRKHCIOUSLJ-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)NCc1nc(-c2cccc(Br)c2)no1)c1ccccc1F	224189893	MUOXINPHSJWTSR-UHFFFAOYSA-N	511.373	3.501	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224409776	JQNSVMWLBILVMU-NRFANRHFSA-N	530.474	3.712	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224953742	LDPHUPZXXXINGL-JOCHJYFZSA-N	538.110	3.737	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)s1)c1ccc(Cl)cc1	225420980	XNGLTRGULCQOEW-UHFFFAOYSA-N	529.003	3.570	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	225480404	NSYZACTUCHMIGK-ZDUSSCGKSA-N	551.290	3.685	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225556135	IHIXLVJCTIICDU-VWLOTQADSA-N	528.074	3.801	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225627195	OXFBTOSQHSQQQY-VWLOTQADSA-N	574.099	3.509	0	40	KHAB	
Cc1ncncc1C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCCCC2)C1	257262898	LNNPMYMXINXWDP-AVRDEDQJSA-N	501.425	3.860	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	260752318	GDCSXAMXZOGCPZ-HHHXNRCGSA-N	521.683	3.710	0	40	KHAB	
Cc1cccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)CC2)c1C	408594232	PGQVKPPAVYNKTD-FQEVSTJZSA-N	520.493	3.815	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)sc2c1CCC2	408617749	JAQFJVIGTKKLKR-UHFFFAOYSA-N	530.624	3.875	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC)c(OC)c3)c(=O)n2[C@@H]1c1cccs1	408769002	KWVJICUMIIATDD-JKALPCAWSA-N	610.495	3.872	0	40	KHAB	
CCOc1cc(Br)c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408936922	GJIXLWQQBYMUNI-WRPBSQTBSA-N	617.518	3.985	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccccc1	408981806	CCSCXGCBUNPYRM-ARYJOXFRSA-N	524.598	3.722	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	409037426	CIJJGHYSUYUCLT-CWJUKMOQSA-N	624.712	3.546	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3ccc(-c4ccc(C(=O)OC)cc4)o3)c2=O)=N1	409037924	OGAYPSQLILCMGH-ZMIGGIFCSA-N	528.586	3.845	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409094575	DZMXLUJLHILEIC-QPJBPQEWSA-N	544.677	3.911	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC(=O)Nc1ccccc1	409100953	WCMFGVQBQGMUCR-HYARGMPZSA-N	514.538	3.553	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)C1	409387815	BPHMMWGKVCDTNO-HXUWFJFHSA-N	506.068	3.715	0	40	KHAB	
Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)c3ccc4nn[nH]c4c3)C2)cc(C)c1Cl	585285165	CQKLQDJBDPKVGG-NDEPHWFRSA-N	540.064	3.903	0	40	KHAB	
O=C1CN(C(=O)CCN2CCN(c3ccccn3)CC2)CCOCCOc2ccccc2Oc2ccc(Cl)cc2N1	643565578	JVWKYBHKMSXCIA-UHFFFAOYSA-N	580.085	3.916	0	40	KHAB	
Cc1cc(C)c2cc([C@@H](c3nnnn3CCc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1	1382318	YZAQURUPAVEONF-MHZLTWQESA-N	537.624	3.515	0	40	KHAB	
COc1ccc(-c2nc(N(Cc3ccccc3)C(=O)CN3C(=O)CN(C(C)=O)C3=S)sc2C)cc1	3226311	WHDISWBDMJFJNU-UHFFFAOYSA-N	508.625	3.636	0	40	KHAB	
CC[C@H](C)NS(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1	6821326	KTKKTYLFACXULQ-MMTVBGGISA-N	578.695	3.934	0	40	KHAB	
CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21	9519587	QVZMZLSZJXVQMG-UHFFFAOYSA-N	511.522	3.821	0	40	KHAB	
O=C(CCN1C(=O)c2ccccc2C1=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1	11904011	FEKOGSIKBQXSEO-HXUWFJFHSA-N	503.001	3.719	0	40	KHAB	
CC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	12489619	HFLWESASGJVYIL-BVAGGSTKSA-N	519.623	3.750	0	40	KHAB	
O=C1CS[C@]2(C(=O)N(CN3CCOCC3)c3ccccc32)N1c1ccc(OCc2ccccc2)cc1	15084582	AAAFFVYYGIWDID-MUUNZHRXSA-N	501.608	3.835	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(=O)(=O)c2ccccc2)c1	22428916	QEMQRMSVANSBHW-UHFFFAOYSA-N	509.584	3.665	0	40	KHAB	
COC(=O)c1cc(NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2F)S(C)(=O)=O)cc(C(=O)OC)c1	59931263	ZATNYQQDEPQDKC-UHFFFAOYSA-N	574.583	3.635	0	40	KHAB	
Cn1cc(C(=O)N2CC=C(c3ccccc3)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1	67337164	NUBBIRNANZUEIB-UHFFFAOYSA-N	526.062	3.514	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	97957631	KDULMDNOZVLALH-ZMIGGIFCSA-N	579.030	3.890	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)C2)cc1	100094736	MDYQMOZHTHSFMW-FQEVSTJZSA-N	543.667	3.844	0	40	KHAB	
Cn1c(=O)c2c(nc3n(-c4ccc(Br)cc4)c(-c4ccc(Br)cc4)cn23)n(C)c1=O	101086808	TXTDZPVEXIPOFD-UHFFFAOYSA-N	529.192	3.868	0	40	KHAB	
O=S(=O)(c1ccc(Br)cc1)N1CCN(C[C@@H](O)Cn2c3ccccc3c3ccccc32)CC1	102416475	ZCGKGZHUZOPYFX-HXUWFJFHSA-N	528.472	3.924	0	40	KHAB	
O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	103085384	RRSAKFRPJQSVSQ-UHFFFAOYSA-N	568.681	3.570	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	103904083	NUESPHRLEDHVCH-WQNUKSJVSA-N	598.633	3.804	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	105497889	MCWGVUVFTFTZDI-LYFUXTGPSA-N	593.883	3.937	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)cc2)c1	140373699	WXZLKFGEQCNEDU-UHFFFAOYSA-N	545.639	3.741	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@H](c4nc(O)c5nnn(Cc6ccccc6Cl)c5n4)C3)cc2)CC1	150370044	AOQRUQDGEXMVEZ-NRFANRHFSA-N	646.195	3.618	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1OC	216072785	ZOJUIOVEQRJZFA-OAQYLSRUSA-N	533.444	3.672	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222655086	UGPHPEXKIRBSIP-JOCHJYFZSA-N	565.692	3.985	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223155469	GXYXPUUYCBFZPH-OAQYLSRUSA-N	585.508	3.779	0	40	KHAB	
Cc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1C	223419412	OPPGMLKFCRZFND-MRXNPFEDSA-N	500.402	3.860	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223572148	MTYLYJWTDQYCQQ-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223624252	BUAQNBFHRHTNSP-HSZRJFAPSA-N	547.718	3.972	0	40	KHAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1	224560267	WCIKACLHVLQJSH-UHFFFAOYSA-N	506.068	3.667	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224700883	SRKMICMQQXLBPP-LJQANCHMSA-N	509.619	3.763	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	224809059	UFXYYCQUCSHBNA-NDEPHWFRSA-N	550.725	3.773	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)[C@@H]3CN(S(=O)(=O)Cc4ccccc4)c4ccccc4O3)ccc21	225100916	XMAXEVXVTSIYGB-QFIPXVFZSA-N	509.609	3.819	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225256071	GDMHMYBGBLTEOS-GOSISDBHSA-N	571.513	3.535	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225532487	VDARIVBLTZSPOP-QFIPXVFZSA-N	517.692	3.882	0	40	KHAB	
O=C(O)CN(CCc1ccccc1)C(=O)[C@H]1OCC(=O)N(Cc2cccc(Cl)c2)[C@@H]1c1ccccc1	257245826	IRGCEEAMVZYNKH-SXOMAYOGSA-N	506.986	3.965	0	40	KHAB	
CC1(C)CCC2(CCN(c3ncc(C(=O)O)c(CCc4ccc(F)cc4)n3)CC2)CN1S(C)(=O)=O	257257939	KRSGBHRZAGWAIJ-UHFFFAOYSA-N	504.628	3.520	0	40	KHAB	
CC(C)Cc1cc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)on1	257307370	SYIGYTUWTCJGRH-AVRDEDQJSA-N	534.451	3.794	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC)c2ccc(C)cc2)cc1	260853915	CAZUCJFTWRYBPN-HSZRJFAPSA-N	537.682	3.795	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260902107	UYYAJQCIAYXNCC-GOSISDBHSA-N	538.508	3.719	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1	260917257	ZSEDWAVKNZKKIR-MUUNZHRXSA-N	568.715	3.912	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	260962896	LJJULJRZTUPZMX-RTWAWAEBSA-N	533.691	3.582	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1	408597502	XCONOEKUJODKQC-UHFFFAOYSA-N	539.050	3.663	0	40	KHAB	
Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)CN(C(=O)c3ccccc3Cl)N3C(=O)CCC3=O)cc2)cc1	408648332	WEDARWAPFIMTAZ-UHFFFAOYSA-N	540.981	3.805	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)c1	408921667	CADUPSVZUIPQSG-UHFFFAOYSA-N	511.600	3.589	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)c1OC(C)=O	409041369	VDTJHZHGXYJZNX-YJADQXIJSA-N	585.476	3.885	0	40	KHAB	
N[C@H](Cc1ccccc1)C(=O)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl	575443262	RSNGYMXYLYKGCN-HXUWFJFHSA-N	514.807	3.958	0	40	KHAB	
Cc1cc(C)nc(NCCC(=O)N2CCC3(CCCCCc4ccccc4OCCN(C)C3=O)CC2)n1	643561916	KEFOKWFOMZHTAZ-UHFFFAOYSA-N	507.679	4.158	0	40	KHAB	
CC(C)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	835610	WNKCUNOKKGIEMW-VWLOTQADSA-N	527.668	3.513	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=S)N2Cc2ccccn2)cc1	4762287	QRXQWTXLJCEIDQ-QHCPKHFHSA-N	518.595	3.798	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)c(C)c1	8425750	MSCKQHLUDGEVAG-UHFFFAOYSA-N	504.612	3.935	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4c(OC)cc(OC)cc4OC)c(=O)n32)c1	8451817	CCCFFWCVFPKPKO-XQNWCSQWSA-N	571.655	3.908	0	40	KHAB	
CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1	9591695	PXEAQMINOWRTGR-WGUDDOKHSA-N	502.567	3.888	0	40	KHAB	
O=S(=O)(c1ccccc1C(F)(F)F)N1CCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)CC1	15987569	TZBXWDRNNYUQFY-UHFFFAOYSA-N	518.521	3.562	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2cc(Cl)ccc2C)CC1	20083314	JVELGIDAIQYPMX-RUZDIDTESA-N	522.053	3.651	0	40	KHAB	
CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@@H](C)CCC(=O)O)[C@@]12C	38750548	ASPCIAWQVXVATP-WDWZMTFGSA-N	516.631	3.676	0	40	KHAB	endogenous,in-man
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2)cc1C	59838076	OYTBEUMRSSUZMO-UHFFFAOYSA-N	585.748	3.686	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1C(=O)N1CCC(C)CC1	60059942	NWFGQRCWMXJMKE-UHFFFAOYSA-N	573.697	3.576	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2cc(C)cc(C)c2)cc1OC	60060517	RHOUITBTJSEEEK-UHFFFAOYSA-N	611.702	3.745	0	40	KHAB	
COc1ccc(NC(=O)CCC(=O)Nc2nc(C(=O)Oc3ccc(OC)nc3)c(CC(C)C)s2)cn1	96343647	PKEOGSOVTMAPSJ-UHFFFAOYSA-N	513.576	3.725	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1cc(Br)ccc1OC(C)C	100307027	MXLSKLJWCQOSRC-IZBTWGKQSA-N	585.476	3.883	0	40	KHAB	
Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@H](CSCc3ccccc3)C(=O)NCC(=O)O)c(C)c12	101489032	CNRZAYAOGHCRJF-HXUWFJFHSA-N	536.606	3.626	0	40	KHAB	
CCOc1cc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5c(Cl)cccc5Cl)c4n3)CC2)c(OCC)cc1-n1cnnn1	150374843	CLCKXGZLHUMROT-UHFFFAOYSA-N	675.559	3.623	0	40	KHAB	
CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)NCCCN2CCN(CCCNC(=O)CCCCCCCCCCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O	195491316	PWLQEDMRSMOLSP-UHFFFAOYSA-N	987.210	3.511	0	40	KHAB	
CC[Sn](CC)(OS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C)OS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C	196005528	SMEKONNHBHVNJU-XOLDMUPVSA-L	639.421	3.952	0	40	KHAB	
COc1c(N2CCN(C(=S)N[C@@H]3C[C@H]4C=C[C@@H]3C4)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	217438036	HNTLCLKKNJADHY-DXEZIKHYSA-N	526.634	3.532	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222562563	LXVBTVSPIGJFGJ-IBGZPJMESA-N	620.124	3.733	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1	222835664	ULUPGSJODMXQPA-HSZRJFAPSA-N	537.682	3.979	0	40	KHAB	
C[C@@H](C(=O)NCc1ccco1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222876233	UUZYJSKYGQOBEI-NRFANRHFSA-N	541.645	3.870	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	222992021	FDHMHPSHNZIOIQ-RUZDIDTESA-N	569.655	3.654	0	40	KHAB	
CSc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1	223491794	HVNDNLUQFRRZSR-UHFFFAOYSA-N	525.450	3.500	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223580228	HDCYXKBFBZPSBH-OAQYLSRUSA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224296917	WOBBUTAQCZEQKK-JOCHJYFZSA-N	512.047	3.969	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	224647032	VBSXSGGZHODJEX-JOCHJYFZSA-N	523.655	3.834	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224790729	VKGJFUKXXURUPV-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	225024247	AXDBFPYAAMIXCR-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225160422	MWSWQAVBAWMZOC-XMMPIXPASA-N	545.702	3.646	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCc2ccccc2Cl)cc1	260725535	XUQPRIOYIQIMTL-OAQYLSRUSA-N	558.100	3.844	0	40	KHAB	
COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C(N)=O)n2)ccc2c1CC[C@H](N1CCOCC1)CC2	263584145	LAJAFFLJAJMYLK-YECSIJRFSA-N	539.080	3.550	0	40	KHAB	
O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1	408587012	AURDUUSWVJGXLM-XMMPIXPASA-N	502.011	3.718	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1	408623701	SOWBZANTIRYBPT-NRFANRHFSA-N	507.612	3.814	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2Cl)CC1	408636325	OHZHBNGFBWAUAF-UHFFFAOYSA-N	525.023	3.720	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)ccc1Br	408661888	WISKPNIXZXODOU-KRWDZBQOSA-N	530.419	3.730	0	40	KHAB	
CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)CC1=O	408662110	MPHQVLDLZLOFLO-GRWWPDOJSA-N	512.562	3.601	0	40	KHAB	
Cc1c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)ccc(Br)c1Cl	408691056	XWGRJIQGCMPFNL-CQSZACIVSA-N	535.778	3.981	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C	408713638	VWBRBCOQBMQVME-AREMUKBSSA-N	547.677	3.617	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@H]1c1ccc(F)cc1	408863036	ONKFSOBMCYOQBQ-KAPURRDVSA-N	507.406	3.761	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)cc(I)c4O)c(=O)n32)cc1OCC	408932192	BNFVNOKXPNHLSL-FSBBIFGZSA-N	685.334	3.888	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409040938	ZCSXHGGMLYMRLS-LXYLXTGBSA-N	610.685	3.537	0	40	KHAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1)Nc1ccc(F)c(Cl)c1	409173310	OUEGMWXUJRMBQB-KRWDZBQOSA-N	539.947	3.895	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4c(C)cccc4C)cc3)C2)cc1	409176243	ZDVZJEYIJCYPQY-JOCHJYFZSA-N	501.583	3.999	0	40	KHAB	
Cc1ccc(NC(SCC(=O)Nc2ccc(Br)cc2F)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409386249	MBVLGNSHEFLPLV-UHFFFAOYSA-N	535.395	3.942	0	40	KHAB	
CN(CCC[C@H]1C(=O)N(C)CCCCc2ccccc2OCC(=O)N1C)C(=O)c1cccc(Cl)c1	643560236	GQMMCIVPKOYGCF-QHCPKHFHSA-N	500.039	3.893	0	40	KHAB	
COc1ccc([C@H](NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2)cc1	922977	VBOUYHCFBMGTNL-RUZDIDTESA-N	500.642	3.938	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3c4ccc(F)cc4CC[C@H]3C)cc2c1	1224920	RINJTUOWZKOHEE-HKGBXIQFSA-N	504.566	3.772	0	40	KHAB	
COc1ccc(N2C(=O)NC(=O)[C@@](Cc3cccc4ccccc34)(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1	2139210	NHYNHBHHRRLDCE-HLBJECCASA-N	576.653	3.941	0	40	KHAB	biogenic
C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1	3215252	OKIPDLRLYFCJBU-IBVKSMDESA-N	504.608	3.886	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccc2ncccc2c1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N	6074614	BJDQOBBVEXOSMF-HXUWFJFHSA-N	522.656	3.732	0	40	KHAB	
COc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2cc1OC	6136440	NORZKXWDBXJYFT-SANMLTNESA-N	533.608	3.698	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)cc1	6279931	LIHNYZMPCGATRS-VWLOTQADSA-N	513.602	3.741	0	40	KHAB	
O[C@@H](CN1CCOCC1)Cn1c2ccc(I)cc2c2cc(I)ccc21	6445380	WYYBVBVFSVTMGP-HNNXBMFYSA-N	562.189	3.697	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1	6462231	YMRNZVILGYEYNN-NRFANRHFSA-N	525.631	3.534	0	40	KHAB	
COc1ccccc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)Cc1nnnn1CCc1ccccc1	13494260	RVTOXBYMPRKKML-UHFFFAOYSA-N	524.581	3.697	0	40	KHAB	
Cc1ccc(SCC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(C)c5)sc4n3)CC2)cc1	35535439	UFCNBWUAAJWFHH-UHFFFAOYSA-N	505.669	3.871	0	40	KHAB	
COc1ccc(CCNC(=O)NC[C@H]2CCC[C@@H](CNC(=O)NCCc3ccc(OC)c(OC)c3)C2)cc1OC	59663289	RPWVMXZPJIRTMF-PSWAGMNNSA-N	556.704	3.911	0	40	KHAB	
COc1ccc(N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1	59838019	PZPBKWPPTJDWOG-UHFFFAOYSA-N	601.747	3.699	0	40	KHAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C(=O)Nc2ccc(C)cc2)C(C)C)CC1	70691547	TVYZPYLQDLTYIJ-XZOQPEGZSA-N	548.750	3.959	0	40	KHAB	biogenic
O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)OCO2	100294480	ZZFSXJHOJJWTPR-KDXMTYKHSA-N	567.586	3.603	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	100335797	WGQMPTPEYMJDLL-QABMSTFYSA-N	573.650	3.522	0	40	KHAB	
CCOC(=O)Cn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21	100464567	PFUIZHAZQWAOBU-ATJXCDBQSA-N	510.018	3.523	0	40	KHAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](C)n4nc(C(F)(F)F)c(Cl)c4C4CC4)[C@H]3SC2)s1	100991040	KQALXJNXEZKZFR-LXZCPCIYSA-N	609.077	3.685	0	40	KHAB	
Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2CCCN21	102892213	WFKCPILDLXPBBI-ZHSNQQFMSA-N	500.780	3.842	0	40	KHAB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	103015576	ONEWSCSBXBSLMI-UHFFFAOYSA-N	529.640	3.557	0	40	KHAB	
C[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N(C)[C@H]1CCS(=O)(=O)C1	108823462	XIVGYVMRZLEKOR-DEPCRRQNSA-N	536.695	3.731	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	163767777	LMKBJFFGOAPIRA-ZYDFGXJWSA-N	629.485	3.614	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223170681	IHTUZXWHFBUOFV-QZTJIDSGSA-N	554.507	3.556	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223171160	WNRTXRWFEJNFCE-GOSISDBHSA-N	522.067	3.642	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223241765	BJUXSPLVXYIEHB-NDEPHWFRSA-N	551.709	3.936	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	223423397	BFNXFBRIQLELGU-VWLOTQADSA-N	527.618	3.583	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223467915	OBKGTVRQLORDRJ-MHZLTWQESA-N	539.673	3.985	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223648280	XBBMSQAIMOSVNS-QHCPKHFHSA-N	508.084	3.993	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223660197	PARKFKXBORLDOB-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O	223922262	VWQLJASJQXURDE-KRWDZBQOSA-N	514.420	3.769	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223928951	SYMBRYIRDGJORJ-UHFFFAOYSA-N	584.691	3.781	0	40	KHAB	
O=C(c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1	223998258	VQCIIUNGPDNLBR-QZHUXQPDSA-N	504.542	3.541	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224037675	JDSJFQXADVDZGZ-OAHLLOKOSA-N	516.010	3.716	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224257676	HEBWYUNXXBRMNN-HSZRJFAPSA-N	503.640	3.766	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1	224401148	RGHBSBHNIURWTA-MHZLTWQESA-N	620.149	3.666	0	40	KHAB	
CCc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1	224552723	CAYRLQHJALMMPP-UHFFFAOYSA-N	507.656	3.593	0	40	KHAB	
O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224785364	DXGZLFWDXDOYPJ-HHHXNRCGSA-N	559.688	3.920	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224922815	WAMXDLXKXGWQDY-QHCPKHFHSA-N	554.109	3.703	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225158589	GPPMZZSQCFDSLY-NRFANRHFSA-N	537.126	3.903	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225192843	PHDHEQCBRHCMKT-RBUKOAKNSA-N	552.093	3.947	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225301481	SJSPYUXGUSGFEJ-ZVDOUQERSA-N	508.446	3.968	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	225419609	KSYPNOJTSHWIDV-FQEVSTJZSA-N	557.644	3.510	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225611561	RBIGQERYHSOIDJ-HHHXNRCGSA-N	571.143	3.956	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	225651778	BVNUEMWMOPDUSV-NZQKXSOJSA-N	505.656	3.931	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	225691655	FFQBJNPSRMGCNY-NRFANRHFSA-N	501.693	3.735	0	40	KHAB	
C[C@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1	225993315	YZXWQOPZHHUGJC-NRFANRHFSA-N	510.708	3.727	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260713744	DYLHXTCQPPZYLF-HXUWFJFHSA-N	521.655	3.713	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260798013	OLCCUZSTGUELFC-LJQANCHMSA-N	566.120	3.989	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](CC)C(=O)NC)S(C)(=O)=O	260860682	QJXXVUPJDYCZDG-LJQANCHMSA-N	530.474	3.712	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	261046902	LHPPXQQKBYQRQO-IRXDYDNUSA-N	528.046	3.586	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cl)cc1Cl	408547633	KKLAQWJNROOXFE-UHFFFAOYSA-N	534.487	3.963	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc(C(=O)OC)c1	408604737	FPDYUIZTASWMEW-UHFFFAOYSA-N	575.039	3.794	0	40	KHAB	
CCc1ccc(NC(=O)c2cc3cccc(OC)c3n2NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1	408608851	PZYOJESHLSJFKM-UHFFFAOYSA-N	514.538	3.580	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1	408638148	BLNDEBRWHIQWRV-ONDOQCJMSA-N	502.954	3.856	0	40	KHAB	
CC(C)[C@@H](C(=O)OCC(=O)Nc1ccc(Br)cc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408681381	JDEQUZVGCOYCDV-XDQNADNFSA-N	511.800	3.640	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCC(C)C)c(OC)c4)c(=O)n32)cc1OCC	408939933	IYYSTYWMURVOLE-FNBBMKIFSA-N	566.676	3.859	0	40	KHAB	
CCOC(=O)COc1c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(Br)cc1OC	408947640	QOEKCXWSURUALE-DJTCXORXSA-N	675.554	3.529	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccc(OC)cc1	409023965	OJLZNOFFJCOQPO-QNDMGUKUSA-N	592.677	3.935	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(OC)c(OC)cc3Br)c2=O)=N1	409031733	KPFQNWKMRCYJGC-ZRELAVNMSA-N	543.439	3.578	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409120522	WDZJQYOZBBARHL-WWFXOLRUSA-N	598.121	3.708	0	40	KHAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n21	409150676	DDBUTDPPSFMINT-XLPYNYLBSA-N	693.620	3.771	0	40	KHAB	
COc1c(I)cc(I)cc1/C=C1/SC(=O)N(C)C1=O	409274990	RTPPCOYUGPKXJG-RUDMXATFSA-N	501.083	3.571	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccccc2I)ccc1OC(C)=O	409375729	OMEZXCYPUHNERT-UIOOFZCWSA-N	735.436	3.633	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2Cl)CC1	409382262	ZNHDNEORZZNJEW-UHFFFAOYSA-N	500.448	3.716	0	40	KHAB	
Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCCCN4C(=O)CN(C)C4=O)cc3)C2)c1	585278935	BCBCZSIWLDSNBK-HHHXNRCGSA-N	516.038	3.717	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@H]2CCCO2)cc1Cl	1222185	XKSWZXUQCIXCPT-GOSISDBHSA-N	504.992	3.631	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)Nc1ccccc1OC(F)F	3301116	IVXSVISZMKDNRG-UHFFFAOYSA-N	532.521	3.844	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(Cl)cc2)o1	12480040	CARBIKQFIRPJDR-IBGZPJMESA-N	504.012	3.929	0	40	KHAB	
CN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1	12624123	HXJKZGXJBGGBEJ-UHFFFAOYSA-N	508.622	3.686	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cc(OC)ccc1OC)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13023957	SBMDPKHWPQASJS-FQRUVTKNSA-N	523.634	3.502	0	40	KHAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1	97961254	IWBCFSNJMBBWFM-UHFFFAOYSA-N	555.476	3.503	0	40	KHAB	
CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)Oc2ccccc21	100093964	PVXNCLMDBLLJRT-JOCHJYFZSA-N	536.031	3.697	0	40	KHAB	
O=C(Nc1ccccc1N1CCOCC1)c1cc(I)ccc1I	100301745	QEVQUHYUCPISDX-UHFFFAOYSA-N	534.135	3.985	0	40	KHAB	
CCc1ccc2c(c1)[C@]1(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]31)C(=O)N2	103516050	GFMHPHQBITXXLU-BCZYHNNCSA-N	548.599	3.669	0	40	KHAB	
COc1ccccc1CNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	106378868	TWBDZVGDWDSFAZ-UHFFFAOYSA-N	535.018	3.886	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCNc3ccnc4cc(Cl)ccc34)C2)cc1OC	222574376	UDTASZPLEKLUNT-QGZVFWFLSA-N	533.050	3.534	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223216948	DORUUGVENARKJK-AREMUKBSSA-N	547.677	3.696	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223468315	APYRYYNIKUOEJB-MHZLTWQESA-N	539.673	3.930	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1	223497634	VMNAYIJUEWPKFN-GDLZYMKVSA-N	503.618	3.977	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223656936	DQJPWCPYBRCWHX-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224302208	VCEAGLYKHINZIA-IBGZPJMESA-N	509.619	3.701	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224605404	QSHMZRBXUZLBGJ-DEOSSOPVSA-N	501.693	3.957	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225212563	PIFYGQFMFULGBC-IBGZPJMESA-N	568.534	3.866	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225519784	ZHCJXZDRTBPKLB-AREMUKBSSA-N	525.646	3.758	0	40	KHAB	
Cc1ccc(C(=O)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c(OCc2ccc(Br)cc2)c1	257201062	AGARMJZUKMTDRZ-UHFFFAOYSA-N	538.441	3.859	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260745407	BVCHCLTZBQAGCL-GOSISDBHSA-N	507.603	3.515	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	260980902	OARNUGQLIRLWHK-YADHBBJMSA-N	501.693	3.951	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	261013004	URANYUTUNCDNMG-VXKWHMMOSA-N	517.692	3.882	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	261034476	XZFFEAYTUKSBHW-GOSISDBHSA-N	566.518	3.700	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)CC1	408557796	HUQKJMTXYUEZFS-UHFFFAOYSA-N	560.470	3.986	0	40	KHAB	
O=C(O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)C1=O	408587276	BIXGLAIKVCNFCD-OVCLIPMQSA-N	510.138	3.768	0	40	KHAB	
CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)cc1	408660684	VBQQJQQIXPCRAN-KRWDZBQOSA-N	517.376	3.859	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1	408682035	FWYPQWJVVVWCGT-QXVOXHNYSA-N	516.550	3.751	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC(C)C)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408829607	OOZACEOFEHTSSP-QKSFETHESA-N	536.650	3.993	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(SC)cc1)C(C(=O)OC(C)C)=C(C)N=2	408926347	TXNCINIXLBDPPL-IBYCJETLSA-N	566.701	3.851	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	409014178	MKMILRLUAUKXHO-OCEWKHMESA-N	536.650	3.529	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2cc(Cl)ccc2OC)cc1OC	409027483	IVZAROFCPMMZRY-UHFFFAOYSA-N	549.001	3.971	0	40	KHAB	
Cc1cccc(CN(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1	409063029	FSMRMLXGLJCBDP-UHFFFAOYSA-N	556.084	3.912	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(I)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409105488	HXQJKZFGCQHZSJ-XPCGLTFESA-N	617.509	3.725	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(O[C@@H](C)C(=O)OC)c(Br)c3)C2=O)o1	409398371	DMICIDBVLPPSLJ-SOOGHKCXSA-N	586.189	3.624	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(OC)c3OCC(=O)Nc3ccccc3)C2=O)o1	409400556	TXSVPIYANXLQFD-ODLFYWEKSA-N	539.928	3.839	0	40	KHAB	
CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)c2cnc(C3CC3)nc2)CCO1	585284076	GXDROGGVEIRUGV-LJAQVGFWSA-N	518.589	3.832	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(OC)cc3)n2CC)cc1	920626	IWXVVCMXGOIKON-UHFFFAOYSA-N	503.650	3.735	0	40	KHAB	
COc1ccc(-n2c(=O)c3c4c(sc3n3c(S[C@H](C)C(=O)O)nnc23)CO[C@H](C(C)C)C4)cc1	2313661	NBKHINYPHZYFRD-WBMJQRKESA-N	500.602	3.766	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc3ncccc3c2)cc1	6075026	KAFQVVLYVQVAEP-QFIPXVFZSA-N	532.626	3.684	0	40	KHAB	
O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)CC1	6161828	ONWQZZLXFHWZJF-UHFFFAOYSA-N	500.584	3.697	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2OC)cc1	12480041	IFXUFXMGYBLUIV-DFHRPNOPSA-N	529.597	3.518	0	40	KHAB	
Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	12481041	SILYZBCPJRMOHB-YIXXDRMTSA-N	501.562	3.949	0	40	KHAB	
CCCCn1c(N)c(N(CCC(C)C)C(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c(=O)[nH]c1=O	24715635	QQGGYELQPAMSLL-LJQANCHMSA-N	518.058	3.504	0	40	KHAB	
CCOc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2OC)ccc1O	38145912	YRJZAQPHMXGOJT-LGGPFLRQSA-N	559.623	3.614	0	40	KHAB	
COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](CC(C)C)N[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	70712179	DAKWRZLARHZNSH-VIKVLLDXSA-N	520.589	3.775	0	40	KHAB	biogenic
O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1	97994514	PPUFRLRHNSRKKD-AWEZNQCLSA-N	533.047	3.791	0	40	KHAB	
COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1	98044495	QHXLTHUTIPJGCL-XKZIYDEJSA-N	556.021	3.845	0	40	KHAB	
COC(=O)COc1c(I)cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc1OC	98046115	GYLLSZFROYGFHK-FQEVSTJZSA-N	581.432	3.592	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(F)cc2)cc1OC	100414172	WIXUIIAETBLLRV-RLWLMLJZSA-N	555.628	3.704	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCC(=O)Nc1ccc(Br)c(C)c1C	214670183	ZCYNBSSKQUWKAH-YDZHTSKRSA-N	618.506	3.987	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	222562671	YPEGOWNJUBPTJD-GOSISDBHSA-N	576.046	3.609	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(OCC)cc4)C3)cc2)CC1	222587279	YMEVMBLJOMCECQ-IBGZPJMESA-N	500.617	3.719	0	40	KHAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)C1	222607270	ZOOVHBKTFOZHTG-GOSISDBHSA-N	541.066	3.824	0	40	KHAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc(OC)c1OC	222668497	KVPASGKHVVKDOU-UHFFFAOYSA-N	528.627	3.571	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1	222830819	HYMCAFGUNLWTJF-LJQANCHMSA-N	574.497	3.816	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	222973227	HIQWBQIRKSCQAH-XMMPIXPASA-N	511.619	3.883	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223193210	QEDAHPPAJCIKKK-HHHXNRCGSA-N	521.683	3.846	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	223464380	SKVNWGAACXGUDZ-QFIPXVFZSA-N	547.718	3.974	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223497315	RQAICFOOSWZSCL-HSZRJFAPSA-N	595.718	3.995	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223746697	FVOPWLPOWGZCHF-SANMLTNESA-N	558.100	3.891	0	40	KHAB	
CCCc1ccc(OCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1	223988572	WICBOYHVQFYPSD-UHFFFAOYSA-N	510.612	3.801	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224615046	JUWRPOFIOBEBIQ-SANMLTNESA-N	567.708	3.885	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224685055	AXMCPNONUJKGGT-MRXNPFEDSA-N	544.899	3.810	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224688871	PXUWXISGMHMIDF-JOCHJYFZSA-N	530.037	3.964	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224824499	MPDUTFZDBCEBFO-INIZCTEOSA-N	544.899	3.812	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225195472	FNHJTKCUDVMWTP-YSZBQJHXSA-N	544.490	3.956	0	40	KHAB	
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C(=O)NCc3ccccc3)s2)cc1	225246075	BINRVTZCBLJFNY-UHFFFAOYSA-N	507.597	3.830	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)c2ccccc2)cc1	260713333	DBRWNARORXJGHA-OAQYLSRUSA-N	541.645	3.972	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1	408594461	SFAFIWMWGODGHE-UHFFFAOYSA-N	512.459	3.752	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccc(Cl)cc2)cc1	408625952	JSYWYMWXTJKHOA-UHFFFAOYSA-N	529.018	3.763	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1	408654091	JLYNWSCMZBEMOB-NRFANRHFSA-N	564.436	3.951	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1	408667139	QGDQOEJBLSOXBH-OSOLHDCESA-N	502.954	3.856	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)sc2c1CCCC2	408704207	LABFUTPMMPEHGR-UHFFFAOYSA-N	508.618	3.717	0	40	KHAB	
CNc1c(I)cc(/C=C2/SC(=O)N(C)C2=O)cc1I	408739806	ARKYGTBKCUBIFQ-WEVVVXLNSA-N	500.099	3.604	0	40	KHAB	
COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(OC)c1O	408927199	VPVVONCFSZUKNU-RQLGBQGVSA-N	540.663	3.632	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	408986564	NBLUSDIOUCACAM-UXAZKMGBSA-N	556.640	3.961	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4ncccn4)o3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	409088408	LNNUUYLQKZHYAN-DUBROFONSA-N	569.064	3.995	0	40	KHAB	
CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C1=O	409106384	NBKMWICBSQLPEG-UUILKARUSA-N	584.182	3.505	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3)n2C)sc(C(C)=O)c1C	409136008	XIVDKZOCVZDCIG-CQSZACIVSA-N	529.644	3.786	0	40	KHAB	
COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC	409241334	RGUNTOZXCFFXAU-VCHYOVAHSA-N	520.947	3.584	0	40	KHAB	
O=C(c1ccc(-c2cccc(C(F)(F)F)c2)c(O)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1	575409820	ZACAMDUGCRYDHQ-UHFFFAOYSA-N	516.545	3.817	0	40	KHAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)c2C(N)=O)C1	4177752	VKKMYQIWOUTTSB-UHFFFAOYSA-N	564.730	3.917	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2c[nH]c3ccccc23)c1	6074377	NCRPSEJDEIIGPN-OAQYLSRUSA-N	520.615	3.617	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1	6130510	NBCOLHKJBQZJLU-FQEVSTJZSA-N	548.621	3.778	0	40	KHAB	
CCN(CC)C(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccccc2Cl)c(=O)c2sccc21	8593210	NYUPJQJVDUKVBA-UHFFFAOYSA-N	519.067	3.623	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCC1)c1ccc(C)cc1	12702244	FNDMZLNTSUKGLA-QHCPKHFHSA-N	521.643	3.897	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCCC(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1OC	13030541	MMGYCOJMYNWDCD-MHZLTWQESA-N	519.602	3.974	0	40	KHAB	
CC[C@@H](c1nnnn1C1CCCC1)N(CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O	13501097	XFIDCVOTROFXHA-VWLOTQADSA-N	507.683	3.922	0	40	KHAB	
COc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4OC)CC3)c(=O)[nH]c2c1	19940397	LYYQNTWXJPITIN-MHZLTWQESA-N	529.645	3.949	0	40	KHAB	
CC1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1	24772895	OOGPQGBQCSZKHF-UHFFFAOYSA-N	510.962	3.561	0	40	KHAB	
C[C@H](CNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1	29493204	QDHNPYYMCFSYHE-HSZRJFAPSA-N	620.753	3.885	0	40	KHAB	
CCn1c(=O)/c(=C\C=C2/C=CN(CCCS(=O)(=O)O)c3ccccc32)s/c1=C\c1scc(-c2ccccc2)[n+]1CCCS(=O)(=O)O	33353428	UGRZQKCQVFVIHA-QMSRRXLTSA-O	700.906	3.528	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC)S(=O)(=O)c1ccccc1	60015940	DMZOTBVRBFUHIY-UHFFFAOYSA-N	573.693	3.712	0	40	KHAB	
C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3cc4c(cc3s2)OCO4)cc1	60209452	PZUUOZJQOITKKA-KRWDZBQOSA-N	530.672	3.797	0	40	KHAB	
CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cc(OC)c(OC)cc21	60264374	IAHORIFYCFEAIL-PZLTZHMVSA-N	533.672	3.669	0	40	KHAB	
COc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335153	ZBWNEBWMKRAQIW-VVFBEHOQSA-N	601.704	3.873	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)cc2)cc1OC	100626425	NQHVEKJRSNLPSS-IADCTJSHSA-N	543.624	3.827	0	40	KHAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2c(C)cc(C)cc21	100910477	WWDUTCGONHIMMK-NJQKWWQASA-N	517.673	3.505	0	40	KHAB	
COc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2CCCC(=O)NCc2ccc3c(c2)OCO3)OCO4)cc1	102755626	WOQRSAQTLDOQGA-UHFFFAOYSA-N	604.641	3.690	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1	103034274	JDPPRRWEGAZHTG-UHFFFAOYSA-N	524.551	3.937	0	40	KHAB	
COc1ccc([C@@H](CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)N2CCOCC2)cc1	103041559	GBVZXHWPUNYLCI-HHHXNRCGSA-N	558.100	3.729	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2cc(Br)c(O)c(Br)c2)C1=O)N1CCCCC1	106757492	CRLFNIJJFOBFOS-JYRVWZFOSA-N	504.200	3.966	0	40	KHAB	
COc1cccc(NC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c1	108448104	OIQXVFJZYQYGRF-QHCPKHFHSA-N	547.608	3.922	0	40	KHAB	biogenic
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222520557	XDMMUYYRRLQWPF-NFBKMPQASA-N	533.691	3.500	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)cc1	222791414	NXHKXOFUZASEOD-IBGZPJMESA-N	508.084	3.760	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	223127583	FLHIAWIZESSKGW-NRFANRHFSA-N	517.692	3.616	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223221400	MIHMWJJJVYPRMT-IAGOWNOFSA-N	542.471	3.686	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223241165	UCCXACGXUVOBRW-QFIPXVFZSA-N	533.691	3.500	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	223256434	DSXBHDQSXHZYQR-SFHVURJKSA-N	512.047	3.887	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223891274	ISBTWYNJQMDZGH-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223963299	YSEFSQVNQPPRAG-XMMPIXPASA-N	517.692	3.802	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	223980309	HNFSDENBIHMABV-RUZDIDTESA-N	517.692	3.965	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224499610	NYXCWKSEVZEBKN-QFIPXVFZSA-N	542.485	3.906	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	224541116	MOMBXZWFPZFDQS-RUZDIDTESA-N	517.692	3.802	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224550224	LQKYBLKEWIHFCW-VWLOTQADSA-N	517.692	3.821	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224567281	VIRRSABFAFODLH-RUZDIDTESA-N	501.693	3.957	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224720579	VYVMBZFIGHHSGW-LJQANCHMSA-N	565.534	3.538	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224796971	IHKRYJPGGVBRGT-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224924744	IDFVKECDRQPIFL-INIZCTEOSA-N	560.500	3.720	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	225487000	PVKUJLHAPUYSSE-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
COC(=O)CC1=NN(c2ccccc2)C(=O)[C@H]1[C@@H](C1=C(O)N(c2ccccc2)N[C@@H]1CC(=O)OC)c1ccc(C(=O)O)cc1	226448797	MUUZZUBBESQRKW-STJVVJFLSA-N	598.612	3.777	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260985814	MFDXMPQKCFTBND-GOSISDBHSA-N	578.529	3.894	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260993180	CZZNYBOVDJKKMP-CVEARBPZSA-N	516.010	3.716	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(I)c3O)c(=O)n2[C@H]1c1ccc(OC)cc1	408728340	JVVHOKXWDOIDLV-CYEGBWLXSA-N	655.308	3.880	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OC)c4O)c(=O)n32)c1	408786897	PBWQBGXEIFLCPF-QKSFETHESA-N	527.602	3.597	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	408862346	FHKKZHMBIJXUDH-WPUHHHFCSA-N	515.635	3.915	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1	409018845	VYHFDJZRGNBHKM-BUCWHMHJSA-N	558.660	3.578	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1cccc(OC)c1	409018879	WCMOOTOMXZBSCN-YKEIRAJFSA-N	592.677	3.935	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(I)cc(I)c3O)c2=O)=N1	409031706	KKKMKDGNNFVLHH-WSDUQJHMSA-N	672.282	3.713	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC(F)F)c(OC)c4)c(=O)n32)cc1	409150942	FHCCPTDHMFPTMV-RQLGBQGVSA-N	544.576	3.805	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC(=O)O	409241392	SHHHSRDDKYDZFZ-OVCLIPMQSA-N	542.713	3.904	0	40	KHAB	
COc1cc(CN2CCOC[C@@](O)(COc3cc(C)cc(C)c3C)C2)ccc1OCCn1ccnc1C	585280895	BTZQBVXOPAQBTE-GDLZYMKVSA-N	509.647	3.847	0	40	KHAB	
C[C@@H]1NC(=O)CC(C)(C)NC(=O)CC[C@@H](C(=O)N(C)CCc2ccccc2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O	643578070	BUCVMHCCVMWZOD-BOAXMXEYSA-N	683.850	3.518	0	40	KHAB	
Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)O)C(C)(C)C)cc1	1857791984	TXRLUZXRZXWRMX-XECMSXCGSA-N	586.755	3.824	0	40	KHAB	
CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)N(NC(=O)c2cncc(Br)c2)C1=S	720877	WRIQLJAUFGLOMJ-HNNXBMFYSA-N	545.246	3.642	0	40	KHAB	
CCOc1cc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(OC)cc2)c(OCC)cc1-n1cnnn1	1325369	BZGITWHAESYTBW-RUZDIDTESA-N	509.588	3.536	0	40	KHAB	
Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2I)CS(=O)(=O)C3)c(C)c1	3009640	GZYPHVJSSBAMQS-UHFFFAOYSA-N	507.353	3.774	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(N)=O)n2-c2cccc(C(F)(F)F)c2)c1	3342022	DLPQFHRHKOHVFK-UHFFFAOYSA-N	513.567	3.561	0	40	KHAB	
COc1ccc(N(C(=O)c2ccccc2F)[C@@H]2CS(=O)(=O)C[C@H]2OC(=O)c2ccccc2F)cc1	4422743	JUACYRQXPAQUPI-DHIUTWEWSA-N	501.507	3.643	0	40	KHAB	
CCC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccc(F)cc1	6500964	XAVCNBPXLXVYLL-FQEVSTJZSA-N	512.586	3.613	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n2[C@@H]1c1ccc(C)c(OC)c1	8452213	RNFSNHPNIGPEFW-AQIZGWBQSA-N	506.624	3.903	0	40	KHAB	
COc1ccc(/C=C/C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)NCCc2nc3ccccc3[nH]2)cc1	9282092	ZAEXQTISWMBRJN-PZZIGIJCSA-N	510.550	3.830	0	40	KHAB	
Cc1cc(C)c2sc(N3CCN(C(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)CC3)nc2c1	10186877	TUTHYXIQOUGPIC-UHFFFAOYSA-N	504.703	3.724	0	40	KHAB	
CCCCN1C(=O)c2ccc(C(=O)NCCN3C(=O)S/C(=C\c4ccc(OC)cc4)C3=O)cc2C1=O	12482412	DYEVSIQVPGCMKP-STZFKDTASA-N	507.568	3.558	0	40	KHAB	
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N/C=C/n3cnc4cc(C(F)(F)F)ccc43)c2)C[C@@H](C)O1	12560162	FTBNTXRXRUQEHY-GUFYHEMZSA-N	508.522	3.711	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H](C(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1OC	12880441	XTSSAQIDDTYLLN-OUTSHDOLSA-N	518.614	3.604	0	40	KHAB	biogenic
COc1ccc(NC(=O)COC(=O)/C=C/c2c(F)cccc2Cl)cc1S(=O)(=O)N1CCCCC1	14129634	KNTKLYFPVNACED-PKNBQFBNSA-N	510.971	3.857	0	40	KHAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)S(C)(=O)=O)c1	20060844	SQTOXKQHRVMFKZ-UHFFFAOYSA-N	517.629	3.518	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22866489	JMSFIBKVMQYLIU-PMERELPUSA-N	563.662	3.761	0	40	KHAB	
COc1ccc(C=O)cc1Cn1c(=O)n(CCCCC(=O)NCc2cccs2)c(=O)c2ccccc21	45898992	QEJHELZKQGEERO-UHFFFAOYSA-N	505.596	3.581	0	40	KHAB	
COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4ccc(F)c(F)c4)c3N)n2)cc1OC	46914823	SSLLNDDLLQTJQA-UHFFFAOYSA-N	502.503	3.838	0	40	KHAB	
COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N32)c1	70706220	UBFAOJIJLQJPFD-AGJHTDJMSA-N	596.596	3.707	0	40	KHAB	biogenic
CCOc1ccc(Cn2c(SCC(=O)N3c4ccc(C)cc4[C@@H]4CN(C)CC[C@H]43)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC	98005094	DQWQQZLGVYVIAK-UKILVPOCSA-N	632.787	3.514	0	40	KHAB	
CCCCOc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc(N4CCOCC4)c4ccccc4n3)CC2)cc1	100036420	OCXXBYZDTWALDF-QFIPXVFZSA-N	539.702	3.713	0	40	KHAB	
CCOc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)ccc1O	100336160	UEWOAQBBNTVGDF-ROTAYESASA-N	615.643	3.537	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	100683687	UCWPJIWGGRAPAG-ZGOFBEGVSA-N	564.660	3.910	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(SC)cc1	100746246	QFJXUSOHAFSEDP-BJJGPXNVSA-N	529.039	3.902	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC	101672137	BIJSPWHNVUCAIE-PTLRTPRYSA-N	568.605	3.530	0	40	KHAB	
COc1cc(C(=O)N[C@@H](CCSC)C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc(OC)c1OC	101688743	NHMQORPZYXPHET-KRWDZBQOSA-N	560.547	3.644	0	40	KHAB	
C[C@H](NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2	102029285	PAYASKFREBQNNI-XCPBYIKRSA-N	554.738	3.708	0	40	KHAB	
COC(=O)c1c(NC(=O)[C@@H]2SC(NCCc3ccccc3)=C(C(=O)N3CCOCC3)C2=N)sc2c1CCCCC2	102930095	HBGUEGBKXUHPLY-XMMPIXPASA-N	582.748	3.780	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCN(c3ccccc3OCC)CC2)cc1	102975943	HVSKDEKZBMQMBF-NDEPHWFRSA-N	549.693	3.948	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4c(OC)cccc4OC)cc3)CC2)cc1	105352549	BFLWPIDAIDPXHC-UHFFFAOYSA-N	534.638	3.802	0	40	KHAB	
COc1ccccc1[C@@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN([C@H](c2ccccc2OC)c2nnnn2Cc2ccc3c(c2)OCO3)CC1	150386020	KWHUKUSJCVQNEH-TYHGNQNSSA-N	730.786	3.727	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223037514	AZCGXWFRECPYHD-SFHVURJKSA-N	524.083	3.755	0	40	KHAB	
O=C(NCCO)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	223301042	HIZQBGIDEQTPRP-SSEXGKCCSA-N	591.661	3.884	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223303295	XAKCOLPTIZUNPL-SANMLTNESA-N	575.106	3.868	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H](c2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223401387	RLTGOJQKBGJJTB-HHHXNRCGSA-N	558.100	3.669	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	223460108	BFGLZLWNSMCZHP-OAQYLSRUSA-N	517.692	3.918	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223602133	SITHPZMZIATYRY-VWLOTQADSA-N	517.692	3.965	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)s1	223648268	CAXDWBCNWIIDHG-UHFFFAOYSA-N	541.076	3.907	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223695237	NBXNPGYEZNFGHF-HSZRJFAPSA-N	508.084	3.993	0	40	KHAB	
COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1OC	223876231	CGKJMEREGMVVDL-UHFFFAOYSA-N	517.416	3.935	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	224014624	LOJOZHMZFZVARB-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224082175	IRFCJXUVLFOPMK-NDEPHWFRSA-N	581.735	3.945	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224144650	QWWNRYJAHXXPOH-VJGNERBWSA-N	515.654	3.802	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224723603	CPXHNPVNMBCTMK-DEOSSOPVSA-N	536.094	3.888	0	40	KHAB	
O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1	224730870	BCYXNSONRYYADG-UHFFFAOYSA-N	540.513	3.684	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	225448197	ORRHMVNPWITHHD-VWLOTQADSA-N	501.693	3.917	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)C[C@H](NS(C)(=O)=O)c4ccc(F)cc4)cc32)cc1	225943416	YMBZDPKSQWMYCM-QHCPKHFHSA-N	511.575	3.656	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1c1ccc2c(c1)OCCO2	230011138	FJMKGXIUJXDRSC-GYMZGOSFSA-N	554.990	3.760	0	40	KHAB	
O=C(COc1ccccc1/C=c1\sc2nc(-c3ccncc3)nn2c1=O)Nc1ccccc1C(F)(F)F	256055466	HXOSTGGFFBEJOQ-MOSHPQCFSA-N	523.496	3.797	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)(C)C)cc1	260790153	NFHIBVCKPOAUFH-JOCHJYFZSA-N	595.718	3.994	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	260874926	BJKYUWTUIYFNLM-MOPGFXCFSA-N	585.508	3.698	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260984924	OSMJJWNJKGXMLC-OAQYLSRUSA-N	517.692	3.882	0	40	KHAB	
COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2)cc2cc(Cl)ccc21	408578359	KXLFOFKBJRGMHP-UHFFFAOYSA-N	507.772	3.532	0	40	KHAB	
COC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc(C(=O)OC)c1	408582346	CMXDZJPKVHHCIS-CYBMUJFWSA-N	529.398	3.606	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)cc1	408686994	OELURWWVVDLRLQ-CWGXUGAXSA-N	516.550	3.606	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(Cl)c1	408695201	NFBVSHFWLPIRPJ-UHFFFAOYSA-N	514.069	3.700	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC(=O)O)c(I)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408833417	KAGPYYGQRKQYLU-ZVYKEMNCSA-N	697.345	3.937	0	40	KHAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n21	408955971	RBZGHPHHDJGHHP-DKOMQPSQSA-N	585.476	3.729	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409154673	OVXMTZQQMRICFM-NTNOMAAHSA-N	668.772	3.519	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(I)o3)C2=O)ccc1Cl	409163469	RXKKTSHEWJHKSX-QPEQYQDCSA-N	546.726	3.999	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	409276823	WUJVOGHBGGNMHB-YHHBSCGTSA-N	521.639	3.636	0	40	KHAB	
CC(=O)N1CCCN(C(C)C)CCN(C(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)Cc2ccc(F)cc21	643558505	OEPNUYBVHXSLOG-VWLOTQADSA-N	540.655	3.852	0	40	KHAB	
O=C1C[C@@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCCC2)N1	643576494	MRSCVOMMPISQSD-HEVIKAOCSA-N	755.888	3.624	0	40	KHAB	
COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@@H]1C(=O)Nc1ccc(Br)cc1Cl	2096436	PNYXDELSVXODEJ-VLIAUNLRSA-N	509.740	3.918	0	40	KHAB	biogenic
COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(O)c3cnn(-c4ccc(S(N)(=O)=O)cc4)c3n2)cc1	10708622	MITIJSIPWHADHB-JOCHJYFZSA-N	621.726	3.709	0	40	KHAB	
COc1cc2ncn(-c3cc(OCc4ccc(S(C)(=O)=O)cc4)c(C(=O)N(C)C)s3)c2cc1OC	11906987	BZQRFXLGIMVJTE-UHFFFAOYSA-N	515.613	3.789	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)[C@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)o1	12703017	VHTIOEIZLFWZOE-VWLOTQADSA-N	518.549	3.920	0	40	KHAB	
COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccncc2)cc1	13031081	RATCMMFNMWAQLT-SANMLTNESA-N	514.586	3.550	0	40	KHAB	
O=C(CCNS(=O)(=O)c1c(Cl)cccc1Cl)OCC(=O)c1ccc(Br)s1	16044051	AOHYZNJYCYYEJA-UHFFFAOYSA-N	501.207	3.912	0	40	KHAB	
Cc1ccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)c(C)c1	19941226	JYSDLPOYPFWLPB-CFVYTDDHSA-N	501.624	3.610	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)N(C)Cc2ccc(Cl)cc2)cc1	33502773	NPDHZQOQUAYALS-UHFFFAOYSA-N	502.976	3.965	0	40	KHAB	
CCCCN(C(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1)c1c(N)n(CCCC)c(=O)[nH]c1=O	38139527	KXNWEMVVYMPYPP-UHFFFAOYSA-N	538.696	3.960	0	40	KHAB	
COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(N6CCOCC6)o5)c(=O)n42)c2ccccc2CC3)cc1	59513120	VOEOSWJFLQJXEC-QPWQWLJXSA-N	525.630	3.757	0	40	KHAB	
COc1ccc(C(=O)O)cc1NC(=O)c1cc(I)ccc1I	59825532	SPHOBXWXZMRTOC-UHFFFAOYSA-N	523.064	3.855	0	40	KHAB	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)CC1	70704549	JCRKJNNCAWIWHN-SXOMAYOGSA-N	582.717	3.957	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OS(=O)(=O)c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	97958726	CJVFUBDWGXPUHQ-IAOUMNOZSA-N	620.705	3.583	0	40	KHAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1	97976761	MLYBJSLTWDQSGD-UHFFFAOYSA-N	654.689	3.616	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2F)C(=O)Cn2nnc(-c3ccccc3F)n2)cc1	100290549	APDRBMBVDIOAKS-LXFBAYGMSA-N	560.605	3.992	0	40	KHAB	
O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCC1)c1cccc(C(F)(F)F)c1)Nc1ccc(F)cc1	100293962	ZUPCMOQVBNNJEO-BHVANESWSA-N	527.540	3.624	0	40	KHAB	
COc1ccc(C(OC[C@@H]2O[C@@H](n3cnc4c(=O)nc[nH]c43)C[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	100795511	IYNGMVFRUKBGNM-KWXIBIRDSA-N	554.603	3.794	0	40	KHAB	
COc1cccc(NC(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c2)c1	103133586	CJJKUTYENBGNCQ-UHFFFAOYSA-N	565.000	3.971	0	40	KHAB	
O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	216014829	LQTWSYWRZBZQGQ-UHFFFAOYSA-N	558.041	3.765	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222536777	XOXRWAQYAIYAIJ-QFIPXVFZSA-N	552.093	3.947	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222780246	DYSRQPIVCIUZIW-FQEVSTJZSA-N	558.484	3.820	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222926256	ITVRDGGRVFFUSS-JOCHJYFZSA-N	512.047	3.620	0	40	KHAB	
CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223437372	STXAHVLIRYCERC-SSEXGKCCSA-N	597.709	3.912	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223439861	FJUAAZVCUPAYGJ-VWLOTQADSA-N	587.670	3.600	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223602283	ZREDQMWUDQNLKB-VWLOTQADSA-N	517.692	3.965	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223662134	PCUNDRBOJPERHK-NRFANRHFSA-N	571.671	3.900	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223837014	NPXWWDQCULKTCI-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(OC)c1	223842378	RJXLIUOMCXNIDY-SFHVURJKSA-N	552.093	3.599	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223848340	QGQZRJYSIQYPAP-INIZCTEOSA-N	514.475	3.875	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224046911	PMGVJLYRSYZYNQ-QHCPKHFHSA-N	552.535	3.981	0	40	KHAB	
CCSc1nnc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)s1	224069513	MTLQGPGPIFWZRG-UHFFFAOYSA-N	508.647	3.810	0	40	KHAB	
Cc1ccc2c(c1)O[C@H](C(=O)NCc1ccc(CN3CCCC3)cc1)CN2S(=O)(=O)c1ccccc1	224505737	FNZZLTKBQNDHHH-MHZLTWQESA-N	505.640	3.864	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224532804	BKPIOVUYNFDADO-OAQYLSRUSA-N	538.508	3.795	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224617815	WTWMJLXUHMQUPQ-XMMPIXPASA-N	529.703	3.678	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224625637	FOJHLSPISJFPBH-VWLOTQADSA-N	501.693	3.975	0	40	KHAB	
O=C(NCc1cccc(CN2CCOCC2)c1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	224731122	NFYOLOOZYGRWNL-NRFANRHFSA-N	540.513	3.684	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224793679	GNIHAZFICDDJDW-HXUWFJFHSA-N	540.469	3.718	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	224981979	ILZNNUDCAAEHDL-JOCHJYFZSA-N	553.681	3.843	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225122930	HTCYAVSWGPLSHS-MHZLTWQESA-N	555.672	3.765	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225154992	MFRJONVDLKQYHB-RBUKOAKNSA-N	552.093	3.947	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225362399	CULRRPBOKBQSBD-SANMLTNESA-N	529.703	3.760	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225664517	AVSDBGQYEDVIPV-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225672872	FMDYDOGITSNXDC-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)NCCSc1ncn[nH]1	226039165	HDHIQGXRXCUJCV-UHFFFAOYSA-N	579.329	3.973	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	260891851	RICABVLFYZZBCY-MRXNPFEDSA-N	574.925	3.819	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	260991291	PXYQDTBKKRCQGM-OFVILXPXSA-N	517.692	3.800	0	40	KHAB	
COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c(C)c2)CC1=O	408650762	BPIUVWLTLSMIBI-DOWTUWFXSA-N	512.562	3.520	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(Br)cc4)c(=O)n32)cc1OCC	408943103	XZIYKGZCVKHHPO-ZAAFRKLLSA-N	543.439	3.578	0	40	KHAB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)cc1	408961501	MQNJSWIPHJCUPE-IWIPYMOSSA-N	548.621	3.574	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	408983192	FZYZUFMHXSTIAY-HCWVEKLQSA-N	554.624	3.731	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409014800	KDAXXFHNKGUQRF-WDFUUOLCSA-N	663.502	3.890	0	40	KHAB	
O=C(Nc1ccc(I)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	409239318	PJHNBXIRYABTPW-ZDUSSCGKSA-N	504.777	3.984	0	40	KHAB	
COc1cc(C(=S)N2CCOCC2)cc(I)c1OCC(=O)Nc1ccccc1Cl	409261479	CIZIJPWRUGHYOS-UHFFFAOYSA-N	546.814	3.978	0	40	KHAB	
Cc1cc(N(CC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)ccc1Br	409373553	XMEUDPRUQGLZJK-UHFFFAOYSA-N	523.190	3.767	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cccc(Br)c2)c1	409379509	WWZDTEYKOOIIEN-YADHBBJMSA-N	572.364	3.941	0	40	KHAB	
O=S1(=O)C[C@@H]2[C@H](C1)N(S(=O)(=O)c1ccc(C3CCCCC3)cc1)[C@@H]1CS(=O)(=O)C[C@@H]1N2S(=O)(=O)c1ccc(C2CCCCC2)cc1	575420659	DIPCOUOCZSZOIY-UTRLAFKGSA-N	710.962	3.808	0	40	KHAB	
O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NCc1ccc(Cl)cc1Cl	1889258636	VAUBABKBEZODIL-UHFFFAOYSA-N	525.436	3.677	0	40	KHAB	
CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)OC	2332242491	YUUFWKCRYDSIIM-NZQMZACDSA-N	719.866	3.682	0	40	KHAB	
CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccco3)C(=O)N12)C(=O)Nc1ccc2c(c1)OCO2	2967915	FNHAMJRQFKEAQF-NFBKMPQASA-N	559.604	3.824	0	40	KHAB	
CSc1cccc(NC(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC(=O)N4CCC[C@H]4CO)[C@H](O)CC[C@H]3[C@]2(C)CO)c1	4236781	GCDCRQVPRUCYRW-PDTDJRTFSA-N	534.719	3.885	0	40	KHAB	biogenic,in-vitro
CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccc(OC)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6601518	KQRAFPXXMHCKGX-JOCHJYFZSA-N	539.658	3.530	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3cc(OC)ccc3OC)n2CC)cc1	6878337	KSRZJFTUPFGZGF-UHFFFAOYSA-N	533.676	3.744	0	40	KHAB	
COc1cc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc(OC)c1OC	6906319	KLAJAIOOPGCAFH-VWLOTQADSA-N	589.674	3.550	0	40	KHAB	
CCOC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2cccnc2)c1	13030820	LJMJVQNHMSDSJI-HHHXNRCGSA-N	528.613	3.940	0	40	KHAB	
CCCCCN(C(=O)CCC(=O)OCc1cccc(C(F)(F)F)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O	15934899	ZACLCWPPZKWXAJ-UHFFFAOYSA-N	526.556	3.985	0	40	KHAB	
CC(C)[C@@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)O)c1ccccc1	17057319	HHFGRBVNICWEBY-ICDZXHCJSA-N	514.582	3.733	0	40	KHAB	biogenic
COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)NCCCN2CCOCC2)cc1	19825405	QXNVHOGJXNVQSD-UHFFFAOYSA-N	508.688	3.753	0	40	KHAB	
Cc1cccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c12	19826286	DZHQPACJICMPIR-MHZLTWQESA-N	527.629	3.574	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)N3CCN(c4ccc(O)cc4)CC3)cc2c1	20080511	UKZYCNDCWPJATD-VWLOTQADSA-N	517.634	3.676	0	40	KHAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccc(OC)cc1	22860791	MEIUOIVLDZPICB-RRPNLBNLSA-N	526.637	3.809	0	40	KHAB	
CCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)[nH]2)cc1	46016292	KOODZYZLWCDJNC-UHFFFAOYSA-N	513.519	3.751	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	59923867	BOPUOZKSCDXRCT-UHFFFAOYSA-N	528.656	3.864	0	40	KHAB	
COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C	68569334	KSCWIOGZGIBWFU-UYVXGVBDSA-N	522.679	3.650	0	40	KHAB	
CCN(C(C)=O)c1c(I)cc(I)c(OCCO[C@@H](C)C(=O)O)c1I	72266820	HCPRJARHRUCLBG-QMMMGPOBSA-N	673.023	3.742	0	40	KHAB	in-man
COc1cc(C[C@]2(O)C(=O)OC[C@H]2Cc2cc(OC)c(O)c(-c3cc(C[C@@H]4COC(=O)[C@@]4(O)Cc4ccc(O)c(OC)c4)cc(OC)c3O)c2)ccc1O	95909824	UFFFFORCHIKZSY-CQYVORAFSA-N	746.762	3.589	0	40	KHAB	biogenic,in-vitro
C[C@H](CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	97966118	BYQNXGIHUIYJQM-HSZRJFAPSA-N	656.733	3.677	0	40	KHAB	
O=CN1[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)N(C=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	98000121	BTHRYXNUMUJABY-CSBHBGLHSA-N	622.586	3.649	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CSc2nc3ccc(N4CCOCC4)cc3c(=O)n2Cc2ccccc2)CC1	98049334	RYLHVUAFCRWGCV-UHFFFAOYSA-N	585.730	3.731	0	40	KHAB	
COc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CCCCC2)cc(OC)c1OC	100335163	XRKZXRLUHAUPGK-DWACAAAGSA-N	565.671	3.655	0	40	KHAB	
CC(C)(C)OC(=O)CN(CC[C@](C)(NC(=O)OCc1ccccc1)C(=O)O)CC[C@](C)(NC(=O)OCc1ccccc1)C(=O)O	101781262	KRGXGKVOHWWKQE-ACHIHNKUSA-N	629.707	3.950	0	40	KHAB	
CCN(C(=O)COC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccc1)[C@H]1CCS(=O)(=O)C1	103133226	DIQRFCOYQIIKLT-IBGZPJMESA-N	538.651	3.650	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222562191	HHXRSYOPBTUGFI-GOSISDBHSA-N	578.062	3.855	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(F)cc2)C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1	222889303	HBUGHJTUQAYHMB-NRFANRHFSA-N	567.683	3.941	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223560978	UTUULEGUWIVHCE-RUZDIDTESA-N	572.525	3.991	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223644212	SWQMPPROIQZOGW-DEOSSOPVSA-N	517.692	3.800	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223662567	BJWRDQALDRDNOE-NRFANRHFSA-N	569.655	3.654	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223777910	PQOYGXZFXNTMJG-UHFFFAOYSA-N	528.627	3.631	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4cc(C(C)(C)C)ccc4O3)s2)cc1	223999027	ZWFZFJKFFLYTDS-IBGZPJMESA-N	502.618	3.677	0	40	KHAB	
COc1ccccc1OCCNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	224203604	OGLSPSFCVFFTCJ-MRXNPFEDSA-N	501.432	3.739	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	224574906	YRGBDICYYSKDGE-AREMUKBSSA-N	583.707	3.851	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224715515	KAXLSGALXCQREC-SFHVURJKSA-N	538.508	3.719	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224920626	WNJMPUMNEXRCID-QFIPXVFZSA-N	524.083	3.694	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	224997787	QSSPGCUFNJMREU-JOCHJYFZSA-N	517.692	3.802	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225212338	LHIBIGGPZNUHGK-QGZVFWFLSA-N	542.471	3.688	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	225382554	WWQCIZBFQGKJQW-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1	225577940	VIIOPVWIMKVLGI-NRFANRHFSA-N	571.671	3.980	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225608644	GIRUJIPLYYZOCI-XMSQKQJNSA-N	534.078	3.987	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	225698617	VPKOYNMEYYSBDS-IBGZPJMESA-N	538.508	3.713	0	40	KHAB	
Cc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccco3)N3[C@H]4C(=O)N(c5ccccc5C)C(=O)[C@H]4[C@@H](c4ccco4)N3[C@H]2C1=O	248128313	VXXFJWBXGWIEAH-BQXGFVACSA-N	562.582	3.934	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)[C@H](C)C(=O)NC(C)C)cc1	260767580	VESXQQDNAWQZRY-JOCHJYFZSA-N	643.759	3.867	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260828989	ZYJPABFWEJWRIT-OAQYLSRUSA-N	529.703	3.890	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc(C)cc1	408602021	BTQMZKVECLVLFT-UHFFFAOYSA-N	558.609	3.650	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)cc(C(=O)OC)c1	408609594	PGJXTNITYUCUSK-UHFFFAOYSA-N	546.985	3.756	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(Cl)c(O)c(OC)c3)c2=O)=N1	408873292	SJJHAINRALOJOR-RWTNITNYSA-N	573.067	3.963	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1cccc(Br)c1	408984993	JZUZCBVGCUHZBJ-ZRELAVNMSA-N	527.440	3.878	0	40	KHAB	
CCc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc(OC)cc4)CC3=O)cc2)cc1	409134934	QGBHFTJELTWVDC-QFIPXVFZSA-N	501.583	3.944	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(CC(=O)N5CCCC5)c5ccccc45)c(=O)n32)c1	409150363	BHHUYZUSJISAIH-KOBOZNMDSA-N	598.725	3.773	0	40	KHAB	
COC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2cccc(C)c2)[C@H](OC(=O)c2cccc(C)c2)C(=O)O)c1	409381923	OZRRARYVCYHPQL-PKTZIBPZSA-N	519.506	3.564	0	40	KHAB	
CCc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)[C@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)C(=O)O	409384512	CKOZAIUOIRAPQK-NSOVKSMOSA-N	637.594	3.591	0	40	KHAB	
CC(C)c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2)cc1	575420282	ADLITBQSCNMILO-SVBPBHIXSA-N	512.697	3.956	0	40	KHAB	
Cc1cccc(OCCNC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc3ccccc3C(=O)N2)c1C	643579064	RPROKJJDJHEMIY-FPNNDXFKSA-N	608.780	3.784	0	40	KHAB	
O=C1N[C@H]2CCN(C(=O)CCC(F)(F)F)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037957008	BXAWUMJCZHZSSP-XPWALMASSA-N	535.607	3.537	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC3CCCCC3)c3cccs3)n2)o1	888505	UKRMSRVILXIQDU-XXBNENTESA-N	512.636	3.501	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	2189637	IPIXRINQXDKFAL-PNZYDNNZSA-N	522.623	3.603	0	40	KHAB	
O=C(CCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(F)cc2)c1=O)NCc1ccccc1Cl	2687411	QOGWFMGLPTZLOQ-UHFFFAOYSA-N	522.964	3.691	0	40	KHAB	
CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)c3cc4c(cc3c2=O)OCCO4)cc1	2688875	ZMWDRTSGEOHCFN-UHFFFAOYSA-N	542.544	3.812	0	40	KHAB	
Cc1ccc(C(=O)COC(=O)[C@@H](CCCCN2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)cc1C	8449902	SIGCCNLIDDQUSM-XRBVWHPOSA-N	588.701	3.630	0	40	KHAB	
COc1ccc(NC(=O)C2(N(C(=O)CN3C[C@H](c4ccccc4)NC3=S)C3CC3)CCSCC2)c(OC)c1	8748487	GXTMQHPQHVOLET-HSZRJFAPSA-N	554.738	3.831	0	40	KHAB	
CC(C)C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O	8789937	KHOCOOUZFBYHSL-VXKWHMMOSA-N	515.651	3.562	0	40	KHAB	biogenic
CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2cccnc2)cc1	9763357	NMTKDVXCBCMTGU-QFIPXVFZSA-N	506.559	3.929	0	40	KHAB	
C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)OCC(=O)Nc3nnc(-c4ccccc4)o3)ccc2Cl)C1	12542492	LUBRHZDJWDMWLC-OAHLLOKOSA-N	518.979	3.606	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cc(OC)ccc1OC)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13023950	SBMDPKHWPQASJS-FNZWTVRRSA-N	523.634	3.502	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(Cl)nn(-c4ccccc4)c3C)c(=O)n2[C@H]1c1ccccc1	13899241	ITLDJXPOJKJKCQ-RNHBDSLOSA-N	519.026	3.946	0	40	KHAB	
COc1ccccc1[C@H](CNC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O)N1CCCC1	32983090	FITUZFBYVRHFCA-OUTSHDOLSA-N	500.599	3.569	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2ccc(F)cc2)cc1	44904046	FPECLRLDTYQBOE-UHFFFAOYSA-N	508.575	3.922	0	40	KHAB	
COc1c(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3OC)CC2)ccc(Cl)c1Cl	59722852	MACNUTFYCJRHSI-UHFFFAOYSA-N	607.365	3.602	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)S(C)(=O)=O)cc1OC	59883538	YOQWQZJADIZPCU-UHFFFAOYSA-N	587.598	3.928	0	40	KHAB	
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	85510565	KEOITPILCOILGM-XTPDDMFRSA-N	750.967	3.521	0	40	KHAB	
O=C(CSc1nnc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)s1)Nc1nc2ccccc2s1	97961691	WGLCKZSYBXWKOG-UHFFFAOYSA-N	524.609	3.784	0	40	KHAB	
O=C(NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1)c1cccc(I)c1	105303746	BEJVFDXFECSSEP-UHFFFAOYSA-N	541.283	3.824	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222817565	UMLQPHVALYDVSZ-HSZRJFAPSA-N	592.501	3.874	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1	222878122	DZSWKRRHNWYFGP-FQEVSTJZSA-N	514.047	3.741	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1	222896250	HJXXTGXRKRSEEA-HSZRJFAPSA-N	507.656	3.705	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222931393	ZBEVITHCKWNDTL-INIZCTEOSA-N	516.010	3.718	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	222986253	OQJNGLDSWNRRKG-FQEVSTJZSA-N	500.448	3.621	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223019922	MLNPRJBHBDJWJK-RUZDIDTESA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223077048	MIZVVJJDBFNWSW-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223936396	QEXSRSJUGBVLBR-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223962196	FOIKZNPSVAPSJJ-QFIPXVFZSA-N	554.109	3.847	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	224851466	HFUQCLBFMHZMAV-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225330861	NTWMZYAQYPJFCV-DLBZAZTESA-N	572.511	3.863	0	40	KHAB	
COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)ccc1NS(C)(=O)=O	225418782	OQLVWIVRBJQSKB-RPWUZVMVSA-N	520.640	3.825	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225435367	BFJQDYHAFKULEA-QFIPXVFZSA-N	508.084	3.791	0	40	KHAB	
COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)N4CCCC[C@@H]4C(=O)O)S3)[C@H](c3ccccc3)C2)cc1	252501911	ULICAKPEEQBQDJ-VJBWXMMDSA-N	520.611	3.700	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261055788	MTHORGRVTYXDIG-GOSISDBHSA-N	538.508	3.856	0	40	KHAB	
CCn1c(=O)n(CC)c2cc(NC(=O)CSc3nnc(-c4cc(Br)ccc4O)n3C)ccc21	408541967	GITRNGIEVCXTRR-UHFFFAOYSA-N	531.436	3.837	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1	408595555	SEZMZCRNWMZGTP-UHFFFAOYSA-N	528.583	3.926	0	40	KHAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1	408596611	XDEXSDNXDUJROZ-UHFFFAOYSA-N	502.976	3.513	0	40	KHAB	
CCc1ccc(N(CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1	408614224	ZXBOSRXADZGZBU-UHFFFAOYSA-N	554.621	3.973	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc2)cc1OC	408614535	DKMXQWAATULODF-FMIVXFBMSA-N	535.666	3.757	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1cc(Cl)ccc1Cl	408655822	MIVFAVLFMDHWOX-NSHDSACASA-N	519.168	3.975	0	40	KHAB	
Cc1c(Br)ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)c1C	408684152	JOOWZPRISXDRNH-INIZCTEOSA-N	515.360	3.636	0	40	KHAB	
COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(N6CCOCC6)o5)c(=O)n42)c2ccccc2CC3)cc1OC	408769829	PJSFITNLIVHKDZ-JQTKYWOZSA-N	555.656	3.766	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccccc1F	408926473	UCGOMLPYDSQOEW-UHFFFAOYSA-N	511.984	3.685	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)[C@@H](C)Oc3ccc(CC)cc3)n2C)sc(C(C)=O)c1C	409167349	IENFECWWSGCSBY-QGZVFWFLSA-N	587.724	3.941	0	40	KHAB	
COc1ccc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)cc1OCCCn1ccnc1C	585274169	WZXDTNNXOYZFLK-HHHXNRCGSA-N	516.038	3.965	0	40	KHAB	
COc1cc([C@@H]2C(C(N)=O)=C(C)N=C3N=C(SCc4ccccc4Cl)NN32)cc(OC)c1OC	4176657	AHTUMCIICJUBMN-LJQANCHMSA-N	501.996	3.645	0	40	KHAB	
CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@@H](CC[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@]12C	5260449	KPDOJFFZKAUIOE-RQQBZAIJSA-N	514.571	3.690	0	40	KHAB	in-man
COc1ccc(C)cc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC1CCCC1)c1ccncc1	6195615	KMQHUVDWXFPBEI-AREMUKBSSA-N	529.601	3.787	0	40	KHAB	
Cc1cc(C)c(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(=O)[nH]2)c(C)c1	9518236	DGKHVXRPZZJYIN-UHFFFAOYSA-N	506.382	3.616	0	40	KHAB	
CCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1cccs1	12482638	NCKJKQHQSLMHNI-BCHFMIIMSA-N	519.627	3.961	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F	12483167	OJYUZZFUJRACPA-WXTAPIANSA-N	505.525	3.779	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1OC	12487538	OTJLAMBVEACGKG-SANMLTNESA-N	517.538	3.711	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC3CCCCC3)c3ccc(O)cc3)n2)o1	12705525	DXTPKYKXUPLVBT-RUZDIDTESA-N	518.574	3.759	0	40	KHAB	
C[C@H](NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	22339213	JBYOYOACWHKUGX-SFHVURJKSA-N	502.614	3.526	0	40	KHAB	
CC[C@@H]1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	44900340	AWJLFKXZOPMGHF-JOCHJYFZSA-N	514.530	3.762	0	40	KHAB	
CCc1ccccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	59671359	QWINSKADRIZEJC-IEBWSBKVSA-N	526.453	3.864	0	40	KHAB	
CCOc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	59985744	OKEPLPDFOSCBFM-GOSISDBHSA-N	534.631	3.701	0	40	KHAB	
COc1ccc(C(O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)(c2ccccc2)c2ccc(OC)cc2)cc1	95722595	UDDSFNVDTHTTMK-UPRLRBBYSA-N	544.604	3.519	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1	100336860	SSFCJBAHSMXMMD-QDPGVEIFSA-N	531.588	3.644	0	40	KHAB	
CCOC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	100414067	HNFRCZMGCGKCHQ-NEKDWFFYSA-N	609.701	3.742	0	40	KHAB	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1OCCOc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)OCC	100926335	CJOXLYYEDBUCFH-CLJLJLNGSA-N	578.622	3.526	0	40	KHAB	
O=C(Nc1ccc(I)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O	101063948	RJUJJZYNJKHBFG-FNGVLVINSA-N	538.385	3.894	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	222409055	SKDPMPYUHHMOIB-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	222693372	LZVPMSDHTZKPKQ-ZVDOUQERSA-N	508.446	3.967	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222710095	MGYLFFRYUFJKQX-GFCCVEGCSA-N	524.829	3.715	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCO2	222849363	CYTZPEBNLVULMT-KRWDZBQOSA-N	538.066	3.557	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222858523	WJNIFXXBWLCCPK-VWLOTQADSA-N	588.524	3.610	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223035792	JQLMZKAAEIYENZ-FQEVSTJZSA-N	517.692	3.917	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223080517	MPCKZFXUSXFUCJ-AREMUKBSSA-N	523.655	3.752	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223160912	FRDNXCGWQDASOQ-RBUKOAKNSA-N	538.508	3.856	0	40	KHAB	
O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)c1	223161352	IRQIQSDDKQUZRJ-DHIUTWEWSA-N	513.019	3.998	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223193531	CBGKXOQXGZENSV-MHZLTWQESA-N	521.683	3.846	0	40	KHAB	
CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3nnc(SCc4ccccc4)s3)ccc2Cl)CC1	223337131	YCPOUVQTFRSKRB-UHFFFAOYSA-N	524.093	3.672	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2)c2ccc(F)cc2)cc1OC	223846328	OLHYTZAFRSWRAD-UHFFFAOYSA-N	502.564	3.542	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223957772	OTJGNOWQSOALTC-OAHLLOKOSA-N	562.889	3.951	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224127165	HPUHGLOZFSTYEO-MUUNZHRXSA-N	581.735	3.945	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	224312096	HQZNBUWAHFCPNZ-IBGZPJMESA-N	604.578	3.515	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224335937	WVMFSXZSEXWKRH-QGZVFWFLSA-N	572.511	3.720	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224829281	GLKSJUOHLDDEAD-MRXNPFEDSA-N	591.899	3.654	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224967002	HQMLQQYGORAGDH-AREMUKBSSA-N	543.636	3.896	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	225066441	KSJPICLSAMEYJJ-HXUWFJFHSA-N	508.084	3.872	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225309143	WVBDELMAVGHEQL-SANMLTNESA-N	545.702	3.726	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	225405631	MIRUCAPBWVRGOF-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226077757	QSPORQLKOWRPLH-UHFFFAOYSA-N	576.140	3.674	0	40	KHAB	
Cc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@H](CO)NC(=O)OCc4ccccc4)CC[C@@H]3O[C@H]21	257200823	AFAWFIKTIGMGOS-JNJJRJLRSA-N	508.615	3.748	0	40	KHAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CCCN(Cc3c(C)nn(C)c3C)C2)ccc1Cl	257266337	MCOPEVISHOZZTE-HHHXNRCGSA-N	502.103	3.824	0	40	KHAB	
Cc1cccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260733979	LFZXCOXLHPYBMR-LJQANCHMSA-N	509.619	3.761	0	40	KHAB	
Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1CCN(C/C=C/c2ccccc2)CC1	408595695	SQNNFXNFBSPACS-MDWZMJQESA-N	519.667	3.710	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1	408770330	WHRRZPYPYYEPPE-AMXTYKKZSA-N	645.528	3.520	0	40	KHAB	
COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c1	408953612	OUINLXMLRNANFO-VVOOWDFBSA-N	557.466	3.967	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OC)c(O)c4)c(=O)n32)cc1	409078904	JAZPLIIFDDGGEZ-MKWGYRPRSA-N	527.602	3.597	0	40	KHAB	
CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1C	409153789	MUCNNBBPKIURNL-HXUWFJFHSA-N	526.688	3.712	0	40	KHAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(I)cc3)cc2)cc1OC	409203004	VUMOXDFZHMHVSR-UHFFFAOYSA-N	596.443	3.847	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(I)c1OCC(=O)O	409233611	LIQLRVNBTCJJMS-RQZCQDPDSA-N	536.322	3.555	0	40	KHAB	
COCC(=O)N1CCCN(C)CCN(C(=O)c2cccc(OCCN3CCCCC3)c2)Cc2ccccc21	643554937	PSODDUTUSOONCV-UHFFFAOYSA-N	522.690	3.509	0	40	KHAB	
COc1cccc(CN(C2CC2)S(=O)(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2)c1OC	934020	RBWCAFQSCFZWPQ-UHFFFAOYSA-N	516.641	3.536	0	40	KHAB	
COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1Cc2ccccc2C[C@H]1CN1C(=O)c2ccccc2C1=O	1272901	LSZXJGUXDMQBQF-FQEVSTJZSA-N	552.587	3.625	0	40	KHAB	
Cc1ccc(C(=O)N[C@@H](NC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(Cl)(Cl)Cl)cc1	2140412	FHNNLNVJOSXFHS-IIMJZQEZSA-N	513.878	3.577	0	40	KHAB	biogenic
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1cccc(OC)c1	2168549	BTQGEHNCWVKWAP-QPWQWLJXSA-N	556.640	3.961	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)N(C)C3CCCCC3)c2)c(=O)n(-c2ccccc2)n1C	6144509	LAJHDVXWTOCDSD-FQEVSTJZSA-N	554.669	3.622	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3sc(C)c(C)c3C(=O)OC)o2)cc1	6512024	PGZVEDZCQBXCNM-UHFFFAOYSA-N	538.673	3.963	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)Cn2nc(-c3ccncc3)nc2SCC(=O)Nc2ccc(OC)cc2)cc1	6599892	PKHRFYQTZYOZDZ-UHFFFAOYSA-N	546.609	3.895	0	40	KHAB	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NCCCOC(C)C)C(=O)[C@]31C	8918050	DAPVYJCXQPZKFC-NDEPHWFRSA-N	504.587	3.962	0	40	KHAB	biogenic
CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(OCC)c(Br)c2)c1	9933669	ZXONOLFQEDRWKD-UHFFFAOYSA-N	518.408	3.945	0	40	KHAB	
CCN(CC)CCN(C(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1nc2cc3c(cc2s1)OCCO3	12140885	UEXYHJOKHKXGFV-UHFFFAOYSA-N	508.600	3.710	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1	12480109	PWKQVYZFJLIUJF-QFQXNSOFSA-N	519.627	3.567	0	40	KHAB	
Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	15959556	UTUGTZSBUFKCBH-MVPDCNEZSA-N	515.997	3.560	0	40	KHAB	biogenic
COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1	19856217	BZBXPURWOCMONQ-UHFFFAOYSA-N	509.628	3.822	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnc3occc3c2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	27081586	UBUFVRJUGFJQSI-PPJSLLJVSA-N	653.824	3.613	0	40	KHAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59837490	CWTOEJXIHJOHQJ-UHFFFAOYSA-N	559.685	3.508	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	59852421	QFICRYXBBWAYEC-UHFFFAOYSA-N	591.715	3.641	0	40	KHAB	
Cc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)c(Cl)c1	72332032	QYUFFLPVDIEKSE-UHFFFAOYSA-N	508.962	3.569	0	40	KHAB	
CCCCN1C(=O)/C(=c2\sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)c2cc(Br)ccc21	97959809	YNEXDNPPDSJBNS-VXPUYCOJSA-N	541.427	3.662	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1)c1ccc(Br)cc1	100750385	KQLZZLPKNUDUMZ-WMZOPIPTSA-N	528.428	3.671	0	40	KHAB	biogenic
Cc1ccccc1C(=O)N[C@@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	104150339	HRQHMEOMFFUNQM-SXGZJXTBSA-N	513.878	3.577	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4cc(Cl)ccc4OC)CC3)cc2)CC1	222594731	YQYKSRTUMHDUTP-UHFFFAOYSA-N	521.035	3.983	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c2ccccc2O1	222857648	DYASJMWBTIJRMJ-CLOONOSVSA-N	508.596	3.626	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	222943911	LBSXBKNZVSHSPD-LJQANCHMSA-N	515.582	3.714	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222967617	DXQHMICUYAAFOP-KRWDZBQOSA-N	528.046	3.587	0	40	KHAB	
COCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223181233	AUAVSYSYBSUUGM-PMERELPUSA-N	595.737	3.992	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223299956	CMUWLKPNVOLSSL-RUZDIDTESA-N	586.110	3.653	0	40	KHAB	
Cc1cccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1C	223918608	PCCGYNCCNMFHGW-UHFFFAOYSA-N	514.575	3.604	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	223972363	NVHJMZQGHSAODB-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224532886	HLTSQQDSOKHTOP-LJQANCHMSA-N	530.474	3.712	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC)s2)c2cc(Cl)ccc2OC)cc1OC	224691057	TYLARDYASGPXJB-UHFFFAOYSA-N	545.064	3.773	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1	224702949	ZFQWMXSJJVZMQC-NRFANRHFSA-N	551.665	3.778	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	224997917	UPWLUQSKBNPUOU-FQEVSTJZSA-N	517.692	3.702	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1	225116453	LHWCOGIZOCSGAC-LJAQVGFWSA-N	621.756	3.931	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225469393	LZLISNGLEFPVKC-PGRDOPGGSA-N	538.508	3.937	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3c4ccc(Br)cc4C[C@H]3C)CC2)c1	226078283	GQVWIKVCDMNKBL-OAHLLOKOSA-N	523.449	3.845	0	40	KHAB	
COc1ccc([C@@]23CCN4[C@@H]2C[C@]2(O)C[C@@H]3C3=C[C@@]5(c6ccc(OC)c(OC)c6)CCN[C@@H]5C[C@]34O2)cc1OC	248125522	FOAPBJMMOXYHAN-XINYFRIUSA-N	546.664	3.502	0	40	KHAB	biogenic,in-vitro
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	301054317	LEMYAXKYCOBYOJ-URBVEISVSA-N	849.927	3.830	0	40	KHAB	biogenic
CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(NC(C)=O)cc3)n[nH]2)sc(C(C)=O)c1C	408637230	HWMJNKPKWPKAON-UHFFFAOYSA-N	501.590	3.910	0	40	KHAB	
CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Br)cc1Cl)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408681380	JDEQUZVGCOYCDV-OHUKFJGISA-N	511.800	3.640	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c2=O)=N1	408870618	WDFRTIRZSAYOEE-XQAWFANUSA-N	722.554	3.672	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408987485	OWIBANNUFVQAID-RWTNITNYSA-N	617.518	3.985	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@H]1c1cccs1	409155746	MSPWQLFQBWOKQA-MXVRANJGSA-N	638.771	3.811	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3C)n2C)sc(C(C)=O)c1C	409173784	KDCPVIZERZNIJZ-UHFFFAOYSA-N	529.644	3.534	0	40	KHAB	
CCOc1ccc(NC(=O)COc2c(Br)cc(C(=S)N3CCOCC3)cc2OC)cc1	409255285	HRCMPWURXLLGMZ-UHFFFAOYSA-N	509.422	3.882	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2ccc(Oc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)C1=O)Nc1ccc(I)cc1	409269181	GQGJEEOSKNAENC-QJOMJCCJSA-N	729.557	3.617	0	40	KHAB	
C[C@@H]1NC(=O)C2(CCCCc3ccccc3OCCNC1=O)CCN(C(=O)c1ccccc1Cl)CC2	643565109	SHFBEBBUJWWDPG-FQEVSTJZSA-N	512.050	3.989	0	40	KHAB	
CCOC(=O)c1c(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C)C4)sc2c1CC[C@H](C)C2	1892764	GJSSLKUZNBKDKD-OLZOCXBDSA-N	500.646	3.980	0	40	KHAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)Nc1cccc2ccccc12	3344610	MROMXKWOMJUYOR-UHFFFAOYSA-N	523.394	3.963	0	40	KHAB	
COc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(C)cc2)cc1OC	8984298	BHJIPZFRLHKIQY-UHFFFAOYSA-N	501.630	3.511	0	40	KHAB	
COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2Cc2ccc(F)cc2)cc1	9934295	VRNCCVYBJVDMJW-HSZRJFAPSA-N	505.502	3.987	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O	13495900	DWRHLCRJLRHLNO-RUZDIDTESA-N	502.619	3.891	0	40	KHAB	
COc1cc(OC)cc([C@@H](NC(=O)[C@H](c2ccccc2)n2nnc3ccccc32)C(=O)NC2CCCC2)c1	13561460	RGMCGNLUIKZJHM-SXOMAYOGSA-N	513.598	3.954	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)c(C)c1	22246528	CSCJFOVIHMQKIS-RUZDIDTESA-N	509.647	3.989	0	40	KHAB	
Cc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c(C)n1C[C@H]1CCCO1	25423277	FVVBFJBAZWCFIJ-HSZRJFAPSA-N	510.612	3.802	0	40	KHAB	
Oc1ccc2c3c1O[C@@H]1c4[nH]c5c(c4C[C@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314)C[C@]1(O)[C@@H]2Cc3ccc(O)c4c3[C@]1(CCN2CC1CC1)[C@@H]5O4	28762995	APSUXPSYBJVPPS-SZZROTLHSA-N	661.799	3.824	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1	35169678	RCVRHUPUJVYTLH-UDWIEESQSA-N	515.544	3.572	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2cc(Cl)ccc2OCC(=O)OC)cc1	36612627	FQNFKKGETOMTST-NRFANRHFSA-N	517.991	3.500	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	59418442	KLYJMRIBRXZQLD-CBYYHRJHSA-N	517.607	3.605	0	40	KHAB	
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1	59924157	ZALLJZACZNEJNM-UHFFFAOYSA-N	543.667	3.519	0	40	KHAB	
COc1ccc(-n2c(=O)c3ccc(C(=O)NCCc4ccccc4)cc3n(CC(=O)NC3CCCCC3)c2=O)cc1	97999315	UEWXHCQQGHJXCJ-UHFFFAOYSA-N	554.647	3.582	0	40	KHAB	biogenic
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1	100096457	YMPYLLIFTWMEAY-QFIPXVFZSA-N	544.969	3.508	0	40	KHAB	
CCOC(=O)COc1ccc([C@H]2C(C(=O)OCC)=C(C)N[C@H]3S/C(=C\c4ccc5c(c4)OCCO5)C(=O)N23)cc1OC	100304676	PGBLDFXKQMGZQD-VWTCLTSVSA-N	596.658	3.790	0	40	KHAB	
Cc1ccccc1[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	100337957	SQXQDZVINGCXRV-KPURRNSFSA-N	541.608	3.581	0	40	KHAB	
O=C(O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2cccs2)c2sc(=O)[nH]c2S[C@H]31	100922389	UECRIQBKZVVKJB-WFUWJWIKSA-N	504.655	3.616	0	40	KHAB	
CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O	102777701	AOGBHEKSXGXMMG-SNRMKQJTSA-N	542.610	3.646	0	40	KHAB	
O=S(=O)(c1cccc(-c2nn(CN3CCN(c4ccccc4)CC3)c(=S)n2Cc2ccccc2)c1)N1CCOCC1	102991945	RTNCNKYEOBPSNH-UHFFFAOYSA-N	590.775	3.930	0	40	KHAB	
Cn1ccnc1C(=O)c1cc(SCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc2ccccc12	103115977	YOHDMKNUHHGFHJ-UHFFFAOYSA-N	585.711	3.978	0	40	KHAB	
COC(=O)C1=C2[C@]3(O)C[C@@H]4C[C@@H]5[C@@H]3CC[C@@H](C)N5[C@@]24[C@@H]2CCC[C@H](OC)[C@@H]2[C@@H]1OC(=O)c1ccccc1	104221993	YYRMLJPFAHKRJD-AIOHGQDXSA-N	507.627	3.503	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N[C@@H](C)c3nnc4ccccn34)c(=O)cc1[C@@H](NC(C)=O)CC2	108450912	HRTPKMAOXUMRLH-CYFREDJKSA-N	614.703	3.975	0	40	KHAB	biogenic
Cc1ccc(C)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)S(=O)(=O)N(C)C)c1	113515365	IMGKXYHZLKGWDV-UHFFFAOYSA-N	530.672	3.664	0	40	KHAB	
COc1ccc(CN(C)C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	139686731	USFCMZMOFCSDHI-UHFFFAOYSA-N	532.590	3.714	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222462229	BRTMWKQGPZLHPW-OAHLLOKOSA-N	519.973	3.597	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)[C@@H]4CCCN(S(=O)(=O)c5cc(OC)ccc5OC)C4)cc32)cc1	222568254	ZXUWPGMLOINFBL-JOCHJYFZSA-N	579.675	3.955	0	40	KHAB	
CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(C)ccc3O2)s1	222688845	DMOADJLYVHIUGF-GOSISDBHSA-N	506.631	3.562	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21	222783512	RYAOOHSCVGUUIJ-LJAQVGFWSA-N	577.703	3.702	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222939990	IDTGSOFJGDAYNC-AREMUKBSSA-N	509.672	3.835	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223154267	PHIAIBRSKVPLFQ-NDEPHWFRSA-N	553.700	4.000	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223441491	KFWCNZUOCYULKP-HHHXNRCGSA-N	553.681	3.594	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	223455412	LQUJGDJXARVCBY-QFIPXVFZSA-N	524.083	3.757	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223539278	BGIJDKINIHWFQL-XMMPIXPASA-N	598.519	3.760	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223777681	LZSKPQIIMSYFIY-FQEVSTJZSA-N	557.644	3.592	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223982869	JPGMCMSTZBJDHZ-OAHLLOKOSA-N	549.999	3.687	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224111660	ICHPKFIGTLDQMX-FQEVSTJZSA-N	500.448	3.703	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224321339	JZOGJEZMONPTBJ-HHHXNRCGSA-N	572.678	3.744	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	224355886	CFCLAARMBOFOPC-RUZDIDTESA-N	511.619	3.965	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224670666	RXFXUUYSSBCUHW-FQEVSTJZSA-N	521.655	3.713	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225181167	OYUCZCWTQWXEFQ-SFHVURJKSA-N	512.047	3.887	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225279345	MPVKIGNCQAHMFS-MUUNZHRXSA-N	550.725	3.856	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225347234	PPIZXHCVFFSSBG-VWLOTQADSA-N	555.697	3.876	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225627581	GMJLQDKHDJWDAS-INIZCTEOSA-N	547.480	3.687	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	260710382	CJZKOBMBGCZHQY-LJQANCHMSA-N	524.083	3.837	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	260713646	DQOZKPAQMTUMMO-QGZVFWFLSA-N	572.511	3.863	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260885714	CIXIVXNRFKYAMT-YADHBBJMSA-N	545.702	3.644	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	261033098	XOUWGHBJRQOGDW-GOSISDBHSA-N	538.508	3.856	0	40	KHAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1	408562023	XBAPHOJLULWNFI-UHFFFAOYSA-N	510.031	3.627	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC(C)C)c(OC)c3)c(=O)n2[C@H]1c1ccccc1Cl	408604542	VCTQEZJGSKOYGZ-QTQKINJDSA-N	585.078	3.791	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1	409007614	YGWDCGPOAJOQHA-UHFFFAOYSA-N	546.429	3.610	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409089375	JASWYLLAANOVOC-NWKGEQBZSA-N	557.466	3.968	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@H]1c1ccccc1OC	409111909	DCVGNTIZPPKPMB-QFVBLGFASA-N	587.483	3.717	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(F)cc1	409153235	MAZKUOKFASORAV-NUGJUAEZSA-N	650.732	3.888	0	40	KHAB	
COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(OC)cc2)C1=O	409153958	NAZLNPILIVPYEO-VCHYOVAHSA-N	535.372	3.685	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)cc1Cl	409180446	SVXRNLAWTMBWLW-CIAFOILYSA-N	530.002	3.561	0	40	KHAB	
CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OCC	409246547	CQKXYIPNBJKXIW-LICLKQGHSA-N	502.383	3.863	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	409336219	MYPNQTUBZQPYTQ-QPWQWLJXSA-N	586.666	3.970	0	40	KHAB	
CC(=O)N[C@@H]1[C@H](Sc2nnc(COc3ccc(C(C)(C)C)cc3)n2-c2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	504735718	BYJOESPFYGWQPX-LUSCGSNMSA-N	668.769	3.892	0	40	KHAB	biogenic
COc1c2c(cc3c1[C@@H](c1c(O)n(-c4cccc(C(F)(F)F)c4)c(S)nc1=O)N(C)CC3)OCO2	1322147	YPPBUSDEFOZDFN-KRWDZBQOSA-N	507.490	3.560	0	40	KHAB	biogenic
Cc1cccc(NC(=O)CNC(=O)COC(=O)c2cc(Br)c(Br)s2)c1C	3443391	RACGZTSYZMOFTC-UHFFFAOYSA-N	504.200	3.802	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	6227764	GGEONPNPUOUYQO-KMBIYUNPSA-N	575.599	3.984	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1	7059189	LPFGXUXBBFUAGS-DEOSSOPVSA-N	545.621	3.546	0	40	KHAB	
COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2ccc(C(C)=O)cc2)CC1	8623274	NYOMGDLGGJCPDN-KYPHJKQUSA-N	505.663	3.552	0	40	KHAB	biogenic,in-vitro
COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)ccc1OCCC(C)C	12062811	AQHPAHVQQPAUIK-HOYKHHGWSA-N	511.596	3.959	0	40	KHAB	
O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1cccc(S(=O)(=O)N2CCCC2)c1	12561799	MJFGZUNKCKSJCM-UHFFFAOYSA-N	526.080	3.942	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)c1	12600016	UMFDPGJJGZUTAI-YKSBVNFPSA-N	503.646	3.902	0	40	KHAB	
CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1	15634976	PLSVTAYIRPOECA-UHFFFAOYSA-N	504.568	3.585	0	40	KHAB	
O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21	16038168	QQHXORBSITXSRH-LIONHTAISA-N	513.937	3.873	0	40	KHAB	
Cc1cc(C)c2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)nc2c1	17010393	KYPTZYHOAVSGJU-OAQYLSRUSA-N	530.716	3.921	0	40	KHAB	
COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(C)(=O)=O)c(OC)c1	20060799	QZYCTOGGBLFTOP-UHFFFAOYSA-N	507.461	3.826	0	40	KHAB	
CN(c1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)S(=O)(=O)c1cccs1	25140087	ZMRZUQROGBIKNR-WEVVVXLNSA-N	511.669	3.810	0	40	KHAB	
CC(C)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1	33936860	CCAPCFJRWHXTAA-FMGHJNRGSA-N	519.646	3.599	0	40	KHAB	
CCn1nc(C)c(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1C	35677800	KIEYXDKYCKUUOW-LJJBLSSYSA-N	503.653	3.769	0	40	KHAB	
O=C(CN1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O)N1CCc2[nH]c3ccccc3c2C1	35999857	RJXPVZZFCMFYRF-MUUNZHRXSA-N	504.590	3.948	0	40	KHAB	biogenic
C[C@H](NS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)c1ccccc1	59852244	UTHKTQBTMMYTML-QFIPXVFZSA-N	555.722	3.760	0	40	KHAB	
CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)S(C)(=O)=O)cc1	59887338	WCWJFMOXPPJPQC-IBGZPJMESA-N	561.682	3.996	0	40	KHAB	
CCc1nnc(-n2nc(C)cc2C)n1N1[C@@H](n2nnc3ccccc32)CCC[C@@H]1n1nnc2ccccc21	96568849	UFSHTULYKRKWHV-JWQCQUIFSA-N	508.594	3.652	0	40	KHAB	
CCCOc1ccc(-c2nc3s/c(=C/c4cc(Br)c(OC(C)=O)c(OC)c4)c(=O)n3n2)cc1	97946502	RVRVFRTZIBDJKH-XDHOZWIPSA-N	530.400	3.851	0	40	KHAB	
COc1ccc(/C=C/C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)cc1S(=O)(=O)N1CCCCC1	97980197	KNPUSVCWQCVYEE-SREMRHQCSA-N	573.668	3.875	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)c(I)c3)C2=O)cc1	100275475	KLMJYOLFQZEMPM-RQZCQDPDSA-N	552.346	3.738	0	40	KHAB	
COc1cc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc(OC)c1OC	100308753	OOOHEKGKBACRDN-QHCPKHFHSA-N	569.684	3.709	0	40	KHAB	
Cc1ccccc1[C@@H](C(=O)NC[C@H]1CCCO1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	100337952	SQXQDZVINGCXRV-MNNSJKJDSA-N	541.608	3.581	0	40	KHAB	
CCOC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3n2C)cc1	100338081	UQXLOBAPQCYNME-IADCTJSHSA-N	595.660	3.564	0	40	KHAB	
CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(OC)cc4OC)N[C@](C(=O)OC)(c4ccccc4)[C@@H]3C2=O)cc1	100422003	IWHMRSBUTHUYLK-DZNDNOMISA-N	530.577	3.621	0	40	KHAB	
O=S(=O)(Nc1ccccc1Cl)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1	102972766	JZBVMSUVXAJGNS-UHFFFAOYSA-N	566.057	3.549	0	40	KHAB	
COc1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1S(=O)(=O)N1CCCC[C@H]1C	103072659	JBCDKEASSCRTHN-GOSISDBHSA-N	599.628	3.909	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(C)cc(C)c1	108990476	QREZNCJAQXDWKR-UHFFFAOYSA-N	565.692	3.889	0	40	KHAB	
O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1ccccc1I	113482573	WYVXOJMUFSZGQA-UONOGXRCSA-N	525.437	3.529	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)[C@H](C)C(=O)NC[C@H]2CCCO2)cc1	222942246	RUWPSJFXWUPNPT-JIPXPUAJSA-N	599.681	3.726	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223342174	DDRNZWZIPVSIII-FQEVSTJZSA-N	500.448	3.621	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223342366	HXZFIYNRRMVVFN-QFIPXVFZSA-N	523.099	3.675	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	223515529	GNBKFFJRHVCVCC-OAQYLSRUSA-N	511.619	3.883	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224410565	PVQIHOIKMWSNRF-KRWDZBQOSA-N	561.507	3.935	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224685011	YAGAQXIJKVEFPP-OAQYLSRUSA-N	524.083	3.694	0	40	KHAB	
CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1CN(C)S(=O)(=O)c1ccccc1	224810337	YYEXYNDZBALSED-UHFFFAOYSA-N	512.628	3.896	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225243164	GJHBIXKTDSWYOW-KRWDZBQOSA-N	542.471	3.688	0	40	KHAB	
CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(S(=O)(=O)c3ccc(F)c(F)c3)C2)CC1	257296274	RCANODCZWJTFQJ-VWLOTQADSA-N	542.048	3.632	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260795500	NILDYWRPTBKIGB-OAQYLSRUSA-N	545.702	3.726	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3Cl)Oc3ccc(C)cc32)cc1	260848793	QLDATRUUOPDFKP-XMMPIXPASA-N	517.003	3.809	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	260981981	OERAHRZCLLZLIA-FYYLOGMGSA-N	517.692	3.882	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	260997236	DNNFLGWNGVIMDC-IRXDYDNUSA-N	542.471	3.686	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	261044540	ZCBWMOHNYUHSMA-MOPGFXCFSA-N	585.508	3.698	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	408588528	DAKBONBZGGZPOW-QFIPXVFZSA-N	507.656	3.604	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C\c3ccc(C(=O)O)cc3)c2=O)=N1	408829158	OLKSLIAWXVFCTE-PZHBDVNGSA-N	501.589	3.634	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC)c(=O)n2[C@@H]1c1ccc(C)cc1	408836966	XIUFCYVKGFLEHK-VLOXRPPESA-N	527.440	3.878	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC(=O)OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409032154	IOSUFLKJKNENIL-GGARDQMFSA-N	689.581	3.917	0	40	KHAB	
O=C(O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br	409377020	FDWMMEZSOPQCEM-ZSOIEALJSA-N	517.785	3.615	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(Cl)cc2)ccc1OC(C)=O	409377076	GBUJHORGDQGBMG-UIOOFZCWSA-N	643.985	3.682	0	40	KHAB	
COc1cc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)ccc1OCCCN1CCCCCC1=O	585280946	UHQZUHPGLFMISQ-GDLZYMKVSA-N	530.637	3.648	0	40	KHAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCn1cc(C)cn1	585281921	UHPBNADUGVAJLK-XCZPVHLTSA-N	530.065	3.926	0	40	KHAB	
CC(C)S(=O)(=O)c1ccccc1N=c1[nH]c(N[C@@H]2CCCN(CCCCCCCNC(=O)COc3cccc4c3C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)C2)ncc1Cl	1911918482	YJOJMGTVKMABKQ-VIZCGCQYSA-N	837.400	3.901	0	40	KHAB	
Cc1ccc(F)cc1NC(=O)CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3	2037879147	AKAYVOONWWJCEK-BOSLPAGOSA-N	576.713	3.754	0	40	KHAB	
CC(C)C[C@H]1NC(=O)C2(CC=CC[C@@H]3COCC[C@@H]3NC1=O)CCN(C(=O)CCc1nc3ccccc3[nH]1)CC2	2037880107	ZRWGQTDWJNIRCK-MVERNJQCSA-N	549.716	3.507	0	40	KHAB	
CC(CO)(CO)C(=O)OCCOCC(=O)Oc1cc(Cl)ccc1Cc1ccc(Cl)cc1Cl	2061000747	MHKZUYPVCGFOSF-UHFFFAOYSA-N	505.778	3.694	0	40	KHAB	
CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1	922803	NYTKGKWKWUYBDR-JOCHJYFZSA-N	505.706	3.768	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2ccccn2)c2ccc(S(=O)(=O)N(C)C)cc2)o1	1376599	YUDAGMCSELCJER-SANMLTNESA-N	532.622	3.938	0	40	KHAB	
COc1cccc(CN2C(=O)[C@@](NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)N=C2O)c1OC	2428234	IECVBTFWQABKFW-IBGZPJMESA-N	505.371	3.667	0	40	KHAB	
COc1ccc(NC(=O)CCS(=O)(=O)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)c(OC)c1	3655033	LVRMQXNGEYMZQL-UHFFFAOYSA-N	539.488	3.711	0	40	KHAB	
C[C@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3)cc2C1=O	6166163	WCPAYHWYPQMVTK-OAHLLOKOSA-N	598.395	3.955	0	40	KHAB	
CCn1c(CCC(=O)Oc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21	6345812	CFSNEGYNAKHQQN-UHFFFAOYSA-N	576.722	3.731	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1	6462094	NHIZFFWEKKFEFD-OAQYLSRUSA-N	525.631	3.534	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)ccc1OC	6462125	CZYSRHSBMNWYAM-HXUWFJFHSA-N	513.620	3.736	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1	12711525	VMFAZSDGMCDAOV-NRFANRHFSA-N	509.632	3.752	0	40	KHAB	
CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)Nc1cc(C)ccc1C	13514447	IPQMATZTESESIP-QHCPKHFHSA-N	517.717	3.889	0	40	KHAB	
O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2	14128642	LYKCYCMFMINIHT-UHFFFAOYSA-N	508.541	3.655	0	40	KHAB	
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1	16040758	IHBZICOYXRMYLP-RTWAWAEBSA-N	507.628	3.680	0	40	KHAB	biogenic
COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1	19941483	WGHFHSJEJOORJV-NDEPHWFRSA-N	521.625	3.792	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c1	20060690	IJXLBGWCDGSZKM-UHFFFAOYSA-N	501.630	3.817	0	40	KHAB	
CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cccc(I)c2)cc1	22836198	CJKLBZIYYZHWSL-UHFFFAOYSA-N	512.398	3.641	0	40	KHAB	
Cc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1	22871836	LOTGLUCTQWSYCJ-LJAQVGFWSA-N	549.635	3.507	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	33937017	AHNCOFSNSAUGHW-KNQAVFIVSA-N	522.631	3.680	0	40	KHAB	
C[C@H](CN)CC[C@]1(c2c(O)n(C)c(=O)n(C)c2=O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C	70704609	AETOFVLWNRPAPR-YKVKDPKBSA-N	569.787	3.945	0	40	KHAB	biogenic
COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)n2-c2ccc(OC)cc2)cc1	97963316	ZSUMTTUUSSDSSU-UHFFFAOYSA-N	533.610	3.954	0	40	KHAB	
O=C(CC[C@H](NC(=O)[C@H]1CCCN1C(=O)COc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1	97995324	XTFGHZUEHYPABC-WUFINQPMSA-N	558.631	3.808	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCCC3)c3ccco3)n2)cc1OC	100276991	AYILNRVNFOJWFD-SANMLTNESA-N	548.600	3.762	0	40	KHAB	
O=C(CCCC(=O)N1CCOCCN(C(=O)CCCC(=O)OCc2ccccc2)CCOCC1)OCc1ccccc1	100501230	KNHOYNZFFRSVTK-UHFFFAOYSA-N	582.694	3.518	0	40	KHAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CSc2nnc(-c3cc4ccccc4[nH]3)n2-c2ccccc2)CC1	102850405	XTHFVTYUUNMBFZ-UHFFFAOYSA-N	577.692	3.646	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)Oc3ccc(C)cc32)cc1	222715213	DKFBPZIPOYKLKD-QYBDOPJKSA-N	524.595	3.609	0	40	KHAB	
COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1C	222785781	HZTCGWWUYIYWEP-UHFFFAOYSA-N	510.612	3.849	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223660137	PARKFKXBORLDOB-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	223744572	BJNQXCVYGHGAMY-SFHVURJKSA-N	502.036	3.813	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)c1	223806393	KMQWWSHFFMXHEX-IBGZPJMESA-N	506.068	3.745	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	223871942	SWFFJLSVDBWRGZ-NRFANRHFSA-N	505.656	3.932	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224116379	SMTKEDCHYKCFFY-VWLOTQADSA-N	571.671	3.982	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224451393	BWAPXCLPSOHVJJ-HXUWFJFHSA-N	560.500	3.720	0	40	KHAB	
COc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(Cl)ccc3O2)cc1	224524346	LGVZEWFORNEWID-DEOSSOPVSA-N	533.002	3.509	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224551041	ITVNDUZZUUHWBW-DEOSSOPVSA-N	545.702	3.584	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCOCC2)c1)c1cc(Cl)ccc1Cl	224729646	HWNYCTSWLDGGAL-UHFFFAOYSA-N	514.475	3.688	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224938265	QVFPLOVDZHOQBZ-NRFANRHFSA-N	515.676	3.636	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225213204	AQFIMQGPMQQZGX-OAQYLSRUSA-N	516.010	3.718	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225242715	RSGIDDOUJFBAAG-GOSISDBHSA-N	584.533	3.566	0	40	KHAB	
C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)no1	225249380	FGNGUIMHQNQBFK-KRWDZBQOSA-N	500.621	3.856	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	225419212	HWHPWETZRCDRBV-FQEVSTJZSA-N	527.618	3.501	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225490969	IKWAPQRTMHWIJQ-KRWDZBQOSA-N	524.481	3.502	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225503365	UMGXHZARWJYUJA-VWLOTQADSA-N	551.640	3.527	0	40	KHAB	
COc1ccc(NC(=O)Cn2nc(Nc3ccccc3)c(S(=O)(=O)c3ccccc3)c2N)cc1OC	225528536	UZHWADHLENJRJL-UHFFFAOYSA-N	507.572	3.698	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225659886	CLLQFKNSDPHUDK-FQEVSTJZSA-N	517.692	3.701	0	40	KHAB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1	248379535	NCWMIZJSSSWXSP-JPPUBGEISA-N	504.546	3.538	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260991359	QCIVUAFRSIKEFK-NLFFAJNJSA-N	515.676	3.686	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	261013005	URANYUTUNCDNMG-YADHBBJMSA-N	517.692	3.882	0	40	KHAB	
CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)cc1	408650162	AVBWKURIOJZWJW-CQSZACIVSA-N	523.767	3.814	0	40	KHAB	
COc1cc(OC)c(OC)cc1/C=c1\sc2n(c1=O)[C@@H](c1cc(Br)ccc1OC)C(C(=O)OC(C)C)=C(C)N=2	408954966	PVZKQRNMACCJIF-GBLIIGSVSA-N	617.518	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408975795	NSBVEYDWDCKCGI-LJJBLSSYSA-N	634.492	3.906	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409156659	TZFNUBHNMMKYGZ-HVMUFXORSA-N	654.789	3.503	0	40	KHAB	
COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1OC	409169331	PNRDSRJMXPOKHZ-ZDLGFXPLSA-N	596.399	3.835	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409169510	QIXYJLBAXLYMAR-FOOGSPQISA-N	670.582	3.579	0	40	KHAB	
CCc1nccn1CCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)ccc3Cl)C2)cc1OC	585281945	UYJCCAAWZQQMEB-XCZPVHLTSA-N	530.065	3.872	0	40	KHAB	
CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccccc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	1615162095	ZKUZBCYYTBLKEC-VMPREFPWSA-N	584.717	3.630	0	40	KHAB	
CO[C@@H]1[C@H](CO)O[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)C=C([C@@H]4CC[C@H]5[C@]6(C)CC[C@@H](C(C)(C)O)O[C@H]6[C@@H](O)C[C@]45C)CC[C@@H]3O2)[C@@H](NC(C)=O)[C@H]1O	1772591413	BMMXADVSBAEGCQ-ITDFZDBGSA-N	707.946	3.775	0	40	KHAB	
COc1ccc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)cc1OCCn1ccnc1C	2037931637	MZEGDQMYZDXCED-SANMLTNESA-N	502.011	3.575	0	40	KHAB	
O=c1/c(=C/c2ccc(N3CCOCC3)o2)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1	693277	HDVJVWRWMLOLSM-ZEKHAJRLSA-N	513.594	3.887	0	40	KHAB	
COc1ccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5c(Cl)cccc5Cl)c4[nH]3)CC2)cc1	1325019	NCTXWOCQKAMJFV-UHFFFAOYSA-N	513.385	3.898	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1	2049643	UJSYMKCEAZQHFK-FBRKSOCZSA-N	586.666	3.970	0	40	KHAB	
COc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4ccc(C)cc4)c(=O)n2C3)cc(OC)c1	4150065	JSEYRJRMZJMZNF-RBUKOAKNSA-N	538.626	3.626	0	40	KHAB	biogenic,in-vitro
COc1cc(NC(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC(=O)N4CCCC4)[C@H](O)CC[C@@H]3[C@]2(C)CO)cc(OC)c1OC	4236784	HRJRVXKGUJFROP-BPCKUGQDSA-N	548.677	3.828	0	40	KHAB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1ccccc1OC	8400207	QGQQNEJRUOPPLL-MKWGYRPRSA-N	558.612	3.854	0	40	KHAB	
Cc1c(C)c2c(OCC(=O)N[C@@H](CC(C)C)C(=O)NC[C@H]3CCCO3)cc3c(c2oc1=O)CCC(C)(C)O3	8878279	VTQSQODRLZIUIF-CTNGQTDRSA-N	528.646	3.718	0	40	KHAB	biogenic
CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Br)c2)C1=O	9262762	CKMTXEBKLORNMA-PBJWJZLWSA-N	506.758	3.642	0	40	KHAB	
Cc1ccccc1CCN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC(C)(C)C)c1ccc(F)cc1	12473013	QVTGQIZCKKZVPW-OAQYLSRUSA-N	511.623	3.613	0	40	KHAB	
C[C@@H](NCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(Cl)cc1Cl	12915793	GWUCMJXAAKEZPI-CYBMUJFWSA-N	506.839	3.957	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(Cc1ccccc1OC)C(=O)Cn1nnc2ccccc21	13023436	ZDYUUHSAOHMLHL-SANMLTNESA-N	500.603	3.910	0	40	KHAB	
CCOC(=O)c1c(C)[nH]c(C(=O)CN(CC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)Cc2ccccn2)c1C	13113487	QULPFOMCXDKQBG-UHFFFAOYSA-N	522.602	3.893	0	40	KHAB	
Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@@H]1[C@]1(C3)C(=O)N(Cc2ccccc2)C(=O)N=C1O	13817419	BITMRRAXHAAVAT-DJUQAAIZSA-N	519.561	3.768	0	40	KHAB	
O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	14154968	KYQZNAOUQGKQPT-MHZLTWQESA-N	505.596	3.741	0	40	KHAB	
COc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4OC)CC3)c(=O)[nH]c2c1	19940396	LYYQNTWXJPITIN-HHHXNRCGSA-N	529.645	3.949	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1	20080374	LOWLRLXYJYISKZ-DEOSSOPVSA-N	505.598	3.719	0	40	KHAB	
Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	20083123	HLRVHDMBWYFNBB-AREMUKBSSA-N	529.645	3.522	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3-n3ccnc3)cc2)cc1OC	20460839	VLSKGAHEFIUMLK-UHFFFAOYSA-N	506.584	3.645	0	40	KHAB	
CC[C@H](C(=O)c1ccc(Br)cc1)[C@H]1[C@@H](C(=O)NNC(=O)c2ccccc2)C(=O)OC1(C)C	22134106	YHTDVJFMMZIRJP-FHWLQOOXSA-N	501.377	3.687	0	40	KHAB	
Cc1cccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c12	22872922	BOSCTZGYYJAADT-GDLZYMKVSA-N	549.635	3.507	0	40	KHAB	
CC[C@H](c1nnnn1CCOC)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)ccc(C)c2[nH]c1=O	57642430	OWSGUMPEABWZBF-JOCHJYFZSA-N	504.591	3.660	0	40	KHAB	
COc1ccc(CNC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1OC	59835142	XXZNTVSNTDNRRS-UHFFFAOYSA-N	533.444	3.974	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4c(F)cc(F)cc4s3)cc2)C[C@H](C)O1	60209635	CJZTUGMZWHOBBH-HOTGVXAUSA-N	538.642	3.581	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(C)c(Cl)c3)S(=O)(=O)c3ccccc3)CC2)cc1	100081489	HYZYFIVSINIVHY-UHFFFAOYSA-N	562.113	3.685	0	40	KHAB	
CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)Oc2ccccc21	100095956	QRTDGSSTXNEZFR-DEOSSOPVSA-N	529.640	3.660	0	40	KHAB	
COC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)o2)nc1C	100378432	HKBGGJQQIDIUIP-UHFFFAOYSA-N	545.624	3.820	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3)C2=O)c1	103142123	KUUPHGGKQFQGAO-HHHXNRCGSA-N	571.055	3.970	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	106581928	SPAILGKDFRUUDX-LPRAYXGFSA-N	561.454	3.950	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1	222375242	DTCDUSQMDTWPAW-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222598047	NZESKBWXABRECC-FQEVSTJZSA-N	557.644	3.510	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c2ccccc2O1	222857695	DYASJMWBTIJRMJ-KBMIEXCESA-N	508.596	3.626	0	40	KHAB	
Cc1c(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c(=O)n(-c2ccccc2)n1C	223338619	HIIBNDARTOERIQ-UHFFFAOYSA-N	539.426	3.696	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223891414	ULPOQMYMVUEJDG-KRWDZBQOSA-N	514.475	3.930	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223982598	LDSOQUIWTCHIRW-QHCPKHFHSA-N	524.083	3.693	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224341801	YUDCQWFLEZVGNO-AREMUKBSSA-N	525.646	3.758	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccc(C)cc2)cc1	224369442	WMOPLMJYUYBFIK-UHFFFAOYSA-N	615.774	3.959	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	224389722	GFQMPVKKZRSEJE-XMMPIXPASA-N	505.656	3.878	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224452649	OUAHRJSLBJCPHS-VWLOTQADSA-N	565.667	3.915	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224744874	LNKAYFZAJLNLJV-NRFANRHFSA-N	515.676	3.636	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225328978	UTRGGBSHCQQVKL-AREMUKBSSA-N	547.677	3.696	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	225393904	YKCMEZPXRXAEDM-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
CC(C)n1c(=O)sc2cc(S(=O)(=O)NCc3nc(-c4cccc(Br)c4)no3)ccc21	225719485	OJCRHQXDYFKLRX-UHFFFAOYSA-N	509.407	3.935	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)C2CCCCC2)cc1OC	226012960	UWVSMBQDIUTHEH-UHFFFAOYSA-N	550.674	3.712	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260960331	XHHVPPKIZRXXDJ-GOSISDBHSA-N	512.047	3.743	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1	408592319	LBPGYDUTFRYGFF-UHFFFAOYSA-N	527.618	3.695	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2sc3c(c2C(=O)OC)CCN(C)C3)S(=O)(=O)c2ccc(F)cc2)cc1	408608502	NMKJOVWSTQRATN-UHFFFAOYSA-N	561.657	3.894	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1	408646131	VPCHYCBADNNZJP-CVURWPNZSA-N	523.383	3.943	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O	408648336	XWFZTVJXAWRALZ-VCTPWBKUSA-N	520.969	3.927	0	40	KHAB	
Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1	408669168	MYXMTSGTCINUGE-CYBMUJFWSA-N	587.652	3.849	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408727029	PIIGCKBCKFOZAQ-UIHGZKEASA-N	669.291	3.600	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccccc1	408981809	CCSCXGCBUNPYRM-JNWJWRTLSA-N	524.598	3.722	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409029964	BAYSFLDZPPIYGW-QCHPHUCNSA-N	512.653	3.964	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409098378	PSSXZIABLIHKPT-CVMWMZFYSA-N	552.697	3.560	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(Br)c3)c(=O)n2[C@H]1c1ccccc1OC	409100498	SYIDEFJVKKPURF-YJADQXIJSA-N	556.482	3.580	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c2=O)=N1	409151399	GPFVJBOUPDYBLJ-CYGYJLBOSA-N	633.767	3.987	0	40	KHAB	
COc1ccc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)cc1OCCn1cc(C)cn1	585274082	VTJPYHUOJLKZIM-AREMUKBSSA-N	502.011	3.575	0	40	KHAB	
CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NC[C@@H]1CCCO1	604405122	KNVZKGWWIHGVLS-UPVVZLKKSA-N	581.710	3.985	0	40	KHAB	biogenic
CC(C)NCCOc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	2037879959	ZEFITOUKHKQIDW-UIOOFZCWSA-N	552.071	3.870	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	1362077	JOZCHKHJXUECBA-AREMUKBSSA-N	529.576	3.605	0	40	KHAB	
CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n32)ccc1OC(C)=O	2672230	RGVXILBFEFBEJB-YRSDHNRQSA-N	594.686	3.776	0	40	KHAB	
COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCc4ccccc4)C(=O)N23)c(OC)c1	2968157	JJFVXPAZFQSXNG-QHCPKHFHSA-N	557.632	3.741	0	40	KHAB	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]21	8690413	VYXWNPGKYXPJNL-LQBKEJDGSA-N	526.589	3.744	0	40	KHAB	
COc1ccc2cc(CN(CCc3ccc(OC)c(OC)c3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1	12474487	CHDOZWGVVNNMNP-JOCHJYFZSA-N	511.644	3.652	0	40	KHAB	
O=C(c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	12562635	BRHAAQBBTKTJOX-UHFFFAOYSA-N	514.003	3.828	0	40	KHAB	
COc1cc(OC)cc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1	13029619	MVEWGXOBFIISEK-HHHXNRCGSA-N	517.586	3.870	0	40	KHAB	
Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1S(=O)(=O)N(C)C	13135013	DXSJIWCAIHRZEM-UHFFFAOYSA-N	514.069	3.716	0	40	KHAB	
COc1cc(C(=O)NC[C@H]2CCC[C@H](CNC(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc(OC)c1OC	16195230	OJJQLWXLIAUSDY-ROUUACIJSA-N	530.618	3.704	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	16682444	IPIXRINQXDKFAL-AQIZGWBQSA-N	522.623	3.603	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	17376499	SFXKFTUAWOGUBW-WXVAWEFUSA-N	567.664	3.573	0	40	KHAB	
COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2OC)cc1OC	20015771	RAWJYZXEZWQJSU-UHFFFAOYSA-N	519.019	3.873	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O	33937005	SUFYMPOXLTWXBP-RSXGOPAZSA-N	518.618	3.864	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1	44899852	CIGFSUJTMXAQBS-UHFFFAOYSA-N	517.629	3.743	0	40	KHAB	
COc1ccc(CNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	59923160	YMIUNHLKJUAWEZ-UHFFFAOYSA-N	535.018	3.886	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)cc2)n1	60028785	XQQIFFKXXRMGLV-UHFFFAOYSA-N	529.625	3.700	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(=O)(=O)c4ccccc4)cc3)cc2)n1	60028895	SQCXQKNNEHPQIN-UHFFFAOYSA-N	551.650	3.972	0	40	KHAB	
O=C(COc1ccccc1)N1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)CC1	64789771	OXDIJAGPDUAVOP-UHFFFAOYSA-N	509.609	3.964	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)cc3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccc(C)o2)cc1	100276109	VFYYSHBEBDMHKQ-AREMUKBSSA-N	546.628	3.944	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)cc2)cc1	100335428	AJSVJRGISSYLIU-ABYGYWHVSA-N	543.624	3.908	0	40	KHAB	
CCOc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nnc2SCC(=O)Nc2nccs2)cc1	100840315	HFMYBLXMWAZKEM-UHFFFAOYSA-N	627.774	3.568	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	101111163	JCADTVNRVQLKOR-XZSHTLEFSA-N	534.572	3.512	0	40	KHAB	
CC[C@@H](c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)n1Cc1ccccc1)N(C)C	103121563	JNLWXNUPEATLCE-BKSPAHHJSA-N	586.784	3.868	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	222495927	WOOSDWBYVKQZKC-IBGZPJMESA-N	560.072	3.716	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	223168551	IFZVFDFGVSFUNO-IBGZPJMESA-N	500.448	3.621	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223306001	ZOSKWFAQAMUXFM-QFIPXVFZSA-N	513.660	3.642	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223753336	KHUCDPDCDXQVHB-HXUWFJFHSA-N	572.083	3.860	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	223782994	FCRUTQYBEGILSY-NRFANRHFSA-N	571.671	3.900	0	40	KHAB	
Cc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	223805034	ZRIVCEBDSDKGKC-NRFANRHFSA-N	543.686	3.746	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223982808	LBIOOHAZEKOZCH-RUZDIDTESA-N	517.692	3.820	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	224003522	RONDTVHXWDAJNC-DEOSSOPVSA-N	517.692	3.747	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1	224837529	SRUCQBPGSXDXDC-NDEPHWFRSA-N	568.715	3.912	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	224874732	NFCXCRQGNUAKDK-GOSISDBHSA-N	512.047	3.969	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224969609	XWOCQWSWNKRXNM-AREMUKBSSA-N	531.719	3.864	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225065823	IVVYDUJODVWXNH-RTBURBONSA-N	538.508	3.856	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	225530841	QIZQJWIWEHUEKT-HHHXNRCGSA-N	521.683	3.764	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225662926	GHFZZAUEIMHSRW-HYBUGGRVSA-N	505.656	3.949	0	40	KHAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	226032681	BYFZFBUNWNMGQS-UHFFFAOYSA-N	584.547	3.630	0	40	KHAB	
Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226055789	QCMURVRWILFUFM-UHFFFAOYSA-N	592.139	3.971	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)c1	260716929	FCIMJECPVJQDFF-JOCHJYFZSA-N	553.681	3.841	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCO2	260892072	CYTZPEBNLVULMT-QGZVFWFLSA-N	538.066	3.557	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCO2	261035229	JYDGJXAGFXBBLM-QGZVFWFLSA-N	582.517	3.666	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Br)c(C)c3)S(C)(=O)=O)cc2)c(OC)c1	408545389	LBCULMIYUGMSPL-UHFFFAOYSA-N	612.524	3.980	0	40	KHAB	
CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(Cl)c1	408586940	AGVTWKYYCMXBTH-RMKNXTFCSA-N	506.068	3.511	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccccc3)S(C)(=O)=O)cc2)c1	408694517	IXXMHVQUPXRIBW-UHFFFAOYSA-N	547.655	3.690	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)cc1	408704337	MHCKQUWRSBTTRY-UHFFFAOYSA-N	545.639	3.709	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408770508	YITNGJYQJVPOBL-VPVLBGOXSA-N	617.518	3.985	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1cccc(OC)c1	408861755	AEYIKODIBBHNGT-QEYQTOMISA-N	527.646	3.900	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)cc1C	408963442	ZMEFSIRIOIRCMY-OYKKKHCWSA-N	532.622	3.792	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409041037	ZTDOURZKTFCXOG-ORVZPOCUSA-N	580.659	3.528	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC)c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409049753	ZYEWGYCWDHPJOS-NAIWQIQESA-N	603.697	3.723	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)CC1	409073942	UWCZEJULMMJDTO-UHFFFAOYSA-N	511.619	3.682	0	40	KHAB	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C3\C(=O)Nc4ccc(Br)cc43)c2=O)=N1	409114893	QYWTVKBOJWXCHE-LCPUNJGISA-N	572.868	3.925	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cc(Br)ccc2OC)c1	409375422	KLYWXWMQPVHGAD-PKTZIBPZSA-N	602.390	3.949	0	40	KHAB	
CC(=O)Nc1ccc2nc(NC(=O)CN3CC[C@@H]4NC(=O)[C@@H](Cc5ccccc5)NC(=O)C5(CC=CC[C@@H]4C3)CCOCC5)sc2c1	1615125913	LYCVLXPMNMMTLI-WGHVJBFBSA-N	658.825	3.874	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)CNC(=O)c2cc(C)cc(C)c2)sc2c1CC[C@H](C)C2	3343883	FWVCNSXOSGIKEL-WMLDXEAASA-N	500.617	3.967	0	40	KHAB	
CCOC(=O)[C@H]1[C@H](c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)NC(=S)N[C@]1(O)C(F)(F)F	6147995	LHFYRGWAOVJSKV-LVCYWYKZSA-N	518.941	3.877	0	40	KHAB	
Cc1cccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4nc5ccccc5s4)CC3)c(=O)[nH]c12	6443791	XTDHYFVTQFAXTR-NLFFAJNJSA-N	542.669	3.523	0	40	KHAB	
CCN(CC)CCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1	6511199	XBWRZIDPRXXNBW-LJAQVGFWSA-N	595.720	3.857	0	40	KHAB	
Cn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1	12466562	MXZZVUQFEZDSOO-UHFFFAOYSA-N	514.658	3.607	0	40	KHAB	
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1	13113420	FLKWENBHADHKGK-UHFFFAOYSA-N	503.640	3.515	0	40	KHAB	
Cc1cc(S(=O)(=O)Nc2ccc(I)cc2)c(C)n1S(=O)(=O)c1ccccc1	13585927	AMGQVWKFUWGGMV-UHFFFAOYSA-N	516.382	3.747	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(S(=O)(=O)Nc4cccc(C)c4)c3)CC2)cc1	13671972	IIQJMSXMDOLOQX-UHFFFAOYSA-N	527.668	3.559	0	40	KHAB	
CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2)cc1	16041916	WPBKCNXHRWUXTE-CTNGQTDRSA-N	507.612	3.697	0	40	KHAB	biogenic
COc1ccc(CCNC(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1OC	22231545	TYBOOWVOFNLMTK-UHFFFAOYSA-N	512.628	3.716	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cc(C(=O)NC[C@H]3CCCO3)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C	38152800	UPAGJRLZBSXYSZ-QGZVFWFLSA-N	539.441	3.501	0	40	KHAB	
CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	42965302	QZJJDOYZVRUEDY-NSCYIWFPSA-N	560.728	3.723	0	40	KHAB	biogenic,in-vitro
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1	59852529	SXNKWDQJVZCZNL-UHFFFAOYSA-N	584.507	3.765	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCSCCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1	82195500	HEKPYWNWCRDDFX-UHFFFAOYSA-N	651.898	3.731	0	40	KHAB	
Cc1cc(-c2nnc(SCC(=O)Nn3c(C)nc4sc(C)cc4c3=O)n2CC(C)C)c2c(C)nn(C)c2n1	98046241	DGBYPYDVPQQPJZ-UHFFFAOYSA-N	551.702	3.750	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1	100335564	XAGZWWLVJDNXSX-CUNXSJBXSA-N	533.654	3.957	0	40	KHAB	
O=C(NCCCCNC(=O)c1ccc(I)cc1)c1ccc(I)cc1	101972275	FQUQPQXPCPWNGZ-UHFFFAOYSA-N	548.162	3.836	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	103863265	LOVFURGVZFGNJB-VEOZPNHKSA-N	542.613	3.658	0	40	KHAB	
O=C1[C@@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1CCc1ccccc1	104152554	DFCLTJVALHSZOT-NEUGYESUSA-N	536.415	3.690	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Cl	106757066	WYGDJEWERDRCEH-YBEGLDIGSA-N	501.388	3.984	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	222495613	AKGJXGMGPZQWEL-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222856923	PELSXMKZZFATQF-MRXNPFEDSA-N	514.475	3.946	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223149440	VFFYPBKDTHEJLO-PMERELPUSA-N	611.736	3.782	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223379250	DFGKVNMREKXTLG-RUZDIDTESA-N	588.126	3.899	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	223466375	NWSUPANJDWWVDY-RUZDIDTESA-N	511.619	3.617	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCC1	223778219	BRVBSZPMDYYSTO-NRFANRHFSA-N	543.686	3.746	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223799076	QOPOCFYKAYUYFL-QGZVFWFLSA-N	528.046	3.587	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	223977263	KCXLRKHCIOUSLJ-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224154934	KLVFRPZVMWZMBV-IBGZPJMESA-N	524.083	3.613	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	224541163	MOMBXZWFPZFDQS-VWLOTQADSA-N	517.692	3.802	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1	224803565	TXVWOORMOYSHOO-MHZLTWQESA-N	559.688	3.838	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O	224970103	MWOYKUKPFQVDIQ-SANMLTNESA-N	555.672	3.765	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)[C@H]3CN(S(=O)(=O)Cc4ccccc4)c4ccccc4O3)ccc21	225100952	XMAXEVXVTSIYGB-JOCHJYFZSA-N	509.609	3.819	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225158546	GPPMZZSQCFDSLY-OAQYLSRUSA-N	537.126	3.903	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225562963	VAUVFIPXVVWARB-INIZCTEOSA-N	544.899	3.810	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225608375	RVFGDMOJQBQNFB-XMMPIXPASA-N	532.037	3.631	0	40	KHAB	
CS(=O)(=O)N[C@@H](CC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)c1ccc(F)cc1	225943437	QTLOVUGKXOEBPQ-QFIPXVFZSA-N	552.049	3.850	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3nnc(-c4ccccc4)s3)Oc3ccccc32)cc1	260760870	BRGJEEPSGJLZRP-OAQYLSRUSA-N	508.581	3.809	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	260855951	GZMZPDHHEQVERU-HXUWFJFHSA-N	557.644	3.592	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	260863293	BQADUBKKONFBRD-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409045825	IRKLJTQLGUNEBQ-QTQKINJDSA-N	645.528	3.520	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409079344	AVNOJHRXTPXUHW-WVWKGNOCSA-N	573.465	3.587	0	40	KHAB	
COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC	409172310	CBTNUMMSJBSFOG-ZDLGFXPLSA-N	612.398	3.535	0	40	KHAB	
CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C	409348027	PWJVZQNNVKCVPF-RUZDIDTESA-N	564.712	3.937	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2)n1C	409358722	NMZFCLPXMQJKAX-UHFFFAOYSA-N	521.384	3.640	0	40	KHAB	
COc1ccc(NC(SCC(=O)Nc2cc(Cl)ccc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409383017	SWTJODPIPYFUON-UHFFFAOYSA-N	502.980	3.703	0	40	KHAB	
O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409409300	HBCAMNXFNROOMX-UHFFFAOYSA-N	514.003	3.828	0	40	KHAB	
CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1nc(C)no1	604403898	CPXGWYIHFQQRGP-XLMXUNNDSA-N	593.681	3.697	0	40	KHAB	biogenic
CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CS(=O)(=O)Cc3ccccc3)Cc3ccccc31)N2Cc1ccccn1	643567292	BPHUTUZFWJWJSG-URLMMPGGSA-N	560.720	3.815	0	40	KHAB	
COc1ccccc1CN1CCC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1	1548890613	UFGPUKAEILNLAY-SQHAQQRYSA-N	627.710	3.698	0	40	KHAB	
COc1ccc(C)c(NC(=O)CN2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)c1	1615129915	XKIMNJIFWCSLEF-JNQIMCCTSA-N	588.749	3.623	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)Nc3ccc(C(=O)N4CCN(c5cccc(C)c5)CC4)cc3)CC2=O)cc1	2065174176	YIUJXYJUMGZSJC-HSZRJFAPSA-N	512.610	3.958	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC3CCCCC3)c3cccs3)n2)o1	888511	UKRMSRVILXIQDU-AUSIDOKSSA-N	512.636	3.501	0	40	KHAB	
CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2nc(-c3cccc(Br)c3)cs2)c1	3322215	FKWQDXDEUFBCLU-UHFFFAOYSA-N	524.418	3.618	0	40	KHAB	
Cc1cccc(C)c1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1cccc(S(=O)(=O)N(C)C)c1	3334125	HVQOYSNRTWMFOS-UHFFFAOYSA-N	576.704	3.879	0	40	KHAB	
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H]1OC(C)=O	4990491	SDKBHKMVFPXAOA-LUKCZKMGSA-N	589.641	3.651	0	40	KHAB	
CCN(CC)CCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O	6193200	BZSLRWZXBZANMR-UHFFFAOYSA-N	510.660	3.874	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)[C@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)cc1	7060569	AWJZJSDOEURKEM-GIGWZHCTSA-N	620.732	3.535	0	40	KHAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1	12479949	BBMZHAGYKBNFBN-ABYGYWHVSA-N	511.626	3.848	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1OC	13023860	PEKSLRAZGSRTPT-AREMUKBSSA-N	516.602	3.923	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	19856187	UEQVOAPAGTYCHV-UHFFFAOYSA-N	522.526	3.833	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(Cl)c4)CC3)cc2c1	20083801	XASQNWLWIKEOGF-QHCPKHFHSA-N	508.026	3.843	0	40	KHAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1c(Cl)ccc(C)c1Cl	25357452	VMBBOBHSUOLEED-UHFFFAOYSA-N	513.374	3.677	0	40	KHAB	
COc1ccc(C(=O)NC(=S)Nc2ncc(I)cc2C)cc1Br	32125085	GCPINTQTSMPFQX-UHFFFAOYSA-N	506.163	3.893	0	40	KHAB	
COCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2c(-c3ccccc3)cn(C)c2c1=O	33273941	VCLRJVNPHNEFMZ-UHFFFAOYSA-N	508.600	3.796	0	40	KHAB	
COc1ccc(C)cc1NC(=O)[C@@H](NC(=O)C1CCN(C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC1)C(C)C	70687169	FPFNDEGKUBSFTE-URXFXBBRSA-N	578.776	3.968	0	40	KHAB	biogenic
Cc1cc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)ccc1Br	71328443	NBKASCBKXZIQKN-UHFFFAOYSA-N	512.320	3.501	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1ccccc1	100220653	UXFQPUGYLOFOET-LAINMTBBSA-N	547.416	3.569	0	40	KHAB	
COc1ccc(OC)c([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)c1	100314229	MPLFTBBHLFWDNP-XMMPIXPASA-N	551.669	3.905	0	40	KHAB	
COc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)cc(OC)c1OC	100335026	RRSNJWWJWQRDQT-AYWVHJORSA-N	601.660	3.729	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1cccc(OC)c1OC	100337070	PQBYYYOAOIICSS-PZGXJGMVSA-N	573.650	3.522	0	40	KHAB	
CCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1	101429443	NXWJKZOSFGHZTM-XMMPIXPASA-N	549.624	3.597	0	40	KHAB	
O=S(=O)(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc(F)cc1	102972449	IOTKINPAUPDDPX-UHFFFAOYSA-N	526.011	3.917	0	40	KHAB	
O=C1S/C(=C\c2ccc(Oc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)C(=O)N1Cc1ccccc1F	106697756	SCYNKOQFUUOZRE-QJOMJCCJSA-N	578.626	3.713	0	40	KHAB	
CCOC(=O)/C=c1\s/c(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)c(=O)n1CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	150456773	IXRYBFKHUXBTKF-OSXOGFOGSA-N	650.562	3.538	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	215981858	SXABYCRSEHZXHM-UHFFFAOYSA-N	535.047	3.575	0	40	KHAB	
Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(=O)(=O)c2ccccc2)c1	216433548	XCSKHUOBUNEYRA-UHFFFAOYSA-N	551.650	3.728	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223206830	CSAVGSKSMJUSCU-QFIPXVFZSA-N	509.619	3.761	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223301369	DXKPMNIIIYCFDZ-LJQANCHMSA-N	550.892	3.975	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	223528160	ZEQUVDOHXITTNA-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
COCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223533912	NJLACRCAWQXRAI-HKBQPEDESA-N	593.746	3.991	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	223743404	RFIOYHVKIKHCHG-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223896189	XHVQWDOKRPFDHE-KRWDZBQOSA-N	510.031	3.576	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1	224055746	YIKTXLZWKSYIBJ-HSZRJFAPSA-N	537.682	3.877	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224055803	FMOQUEWRKDNDMR-SFHVURJKSA-N	522.067	3.591	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224361509	JJMUPGMOGNOWHF-HHHXNRCGSA-N	572.678	3.744	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	224542579	JIKLGMSEYWPIBE-DEOSSOPVSA-N	517.692	3.802	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224748019	VUKVVJSVNPWGIU-QGZVFWFLSA-N	554.482	3.830	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	225099081	OZWVYWPTHAHFJL-RUZDIDTESA-N	517.692	3.965	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225486897	YQSIEPXPHRBDQF-SQJMNOBHSA-N	517.692	3.964	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@H]2[C@H](C(=O)NCc3cccs3)[C@@]3(C)C=C[C@]21O3	245230108	LRCFXTJGRZHGOK-WOSPUIJPSA-N	528.074	3.673	0	40	KHAB	
CN1C(=O)[C@@H]([C@H](c2ccc(-n3ccnc3)cc2)[C@@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21	245237024	CCZINXZSLHCHIN-PBROBROCSA-N	504.546	3.907	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260716882	FALXENKIRPQFOO-OAQYLSRUSA-N	503.665	3.573	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260776110	JDGOXNPXHJUTIK-LJQANCHMSA-N	506.068	3.891	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	260961165	LDPXLUHKAQHCKL-RTWAWAEBSA-N	505.656	3.746	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	260990286	PTTOXLHHHMTAEH-MOPGFXCFSA-N	538.508	3.590	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1Cl	408562206	YAKFULFKMXOPAL-UHFFFAOYSA-N	530.046	3.873	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	408617359	AXECRWAVYWDACC-UHFFFAOYSA-N	530.574	3.768	0	40	KHAB	
COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)c(C)c3)CC2=O)c1	408638091	BDUJEDIQIPJXMU-LUXPMYKFSA-N	512.562	3.520	0	40	KHAB	
O=C1OC(c2ccc3c(c2)OCO3)=N/C1=C\c1ccc(/C=C2\N=C(c3ccc4c(c3)OCO4)OC2=O)cc1	408718090	ITQYTIFBEHCTAT-QJUDHZBZSA-N	508.442	3.833	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1	408834109	VBTZKYPJBCTLKZ-WWFXOLRUSA-N	564.660	3.527	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	408855780	DQNXUXQQQVQUHM-WVWKGNOCSA-N	667.376	3.762	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409032115	IXCLAYDALQQKBU-KMBIYUNPSA-N	550.633	3.519	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409276803	WOGYRSGMLHXMRO-ZYSRDMNZSA-N	578.735	3.950	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(Cl)c1OCC(=O)O	409375293	IMWLFOVIHBHKSI-JAIQZWGSSA-N	530.986	3.823	0	40	KHAB	
C[C@H]1Cc2cc(CNC(=O)[C@@H]3CCC(=O)NCCCCCOc4ccc(Cl)cc4C(=O)N3)ccc2O1	643571051	SYVJAIDPLWJLHQ-JTSKRJEESA-N	514.022	3.537	0	40	KHAB	
CN(C[C@@H](COc1cccc2ccccc12)OC(=O)Cn1cnc2ccccc2c1=O)C1=NS(=O)(=O)c2ccccc21	1066506	DHDREZOKNZIPOV-QFIPXVFZSA-N	582.638	3.621	0	40	KHAB	
COc1ccc2c(c1)[C@@H]1CN(C(=O)CN3CCc4ccccc4[C@H]3CN3C(=O)c4ccccc4C3=O)CC[C@@H]1N2	2129372	RQHUJPUEXQLHJP-PIZZNKLWSA-N	536.632	3.701	0	40	KHAB	biogenic
C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)C(=O)Nc1cccc(Cl)c1	3416313	XNOVBJOEWBJJLB-LBPRGKRZSA-N	521.806	3.852	0	40	KHAB	
CC(C)C[C@H](CO)NC(=O)C[C@@H]1c2nc(NC(=O)c3cccc(F)c3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222490	AMPABKJZNQEYRJ-ZKCQOUOLSA-N	561.720	3.863	0	40	KHAB	biogenic,in-vitro
COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(OC)cc4OC)cc3)CC2)c1	8903384	ODEKSMPJCYIIME-UHFFFAOYSA-N	505.571	3.936	0	40	KHAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1)Nc1cccc(Cl)c1	9231933	OPPSSBVZEBQTIS-SFHVURJKSA-N	521.957	3.756	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22871736	RCNJPGWFLYSQOV-MUUNZHRXSA-N	541.656	3.964	0	40	KHAB	
CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1cc(Br)ccc1N1CCN(CCO)C[C@@H]12	25184827	WYIVSGKTNNUPOE-GGAORHGYSA-N	503.828	3.551	0	40	KHAB	
CC[C@H](Sc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc2c(c1)OCO2)OCO3)C(=O)NCc1cccnc1	33357886	YOYRZZASTBAAKK-MHZLTWQESA-N	617.684	3.533	0	40	KHAB	
Cc1ccccc1CN(CC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1	59837821	LXAABGGNIONJEG-UHFFFAOYSA-N	576.140	3.940	0	40	KHAB	
COC(=O)c1cc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc(C(=O)OC)c1	100095103	RKWOOLPRAPEMIM-JOCHJYFZSA-N	544.969	3.508	0	40	KHAB	
CC(=O)Nc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(C)Cc3ccccc3)cc1)n2C	100823796	DWFXUBPLCMBYDQ-RFBIWTDZSA-N	508.625	3.760	0	40	KHAB	
O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	103073633	BUPFHHRFDGOHSV-UHFFFAOYSA-N	574.533	3.715	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1	222878063	DZSWKRRHNWYFGP-HXUWFJFHSA-N	514.047	3.741	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1OC	223116183	HXABAZPIOMLMQI-SANMLTNESA-N	602.153	3.547	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223385990	BJVCSGUEZNFSBZ-VWLOTQADSA-N	558.100	3.891	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	223461912	JQXYKZSSPNJRPR-QFIPXVFZSA-N	517.692	3.883	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223894285	KJTAGIYECJKJSR-CQSZACIVSA-N	550.892	3.975	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	224027613	RSERGQDKUZCQNE-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224177216	AZFSKMMCRXXUET-QHCPKHFHSA-N	515.676	3.636	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	224290505	YRELRVJAXFBYOH-FQEVSTJZSA-N	505.656	3.905	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224449886	MJRVRKQJGGUXSK-FQEVSTJZSA-N	521.655	3.570	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2ccc(Cl)cc2)cc1	224717273	PLMOQQDMYRJYCU-UHFFFAOYSA-N	544.073	3.693	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224732762	BOGKFDMHKKZQIN-JOCHJYFZSA-N	534.078	3.844	0	40	KHAB	
Cc1ccc2c(c1)O[C@@H](C(=O)NCc1ccccc1CN1CCCC1)CN2S(=O)(=O)c1ccccc1	224789060	QDNLOJPTYFBOMU-HHHXNRCGSA-N	505.640	3.864	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225088828	MHGBTOIAZBIPSV-JOCHJYFZSA-N	538.508	3.857	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1	225414381	VLAPBMWDUZLXFG-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	225446158	BSTXDHPNKARZDZ-SFHVURJKSA-N	562.461	3.947	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225604728	JOHXNHKSGQHEAJ-DEOSSOPVSA-N	574.099	3.509	0	40	KHAB	
C[C@H]1C[C@H](C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC[C@@H]3CCCO3)n2)C1	225908763	BYVSKTZXAPXUOR-FUDKSRODSA-N	509.724	3.751	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260784782	JPOWRQIUJMMMSS-OAQYLSRUSA-N	573.712	3.836	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(C)cc2)cc1	260863241	YHHIUEICCBDCAH-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260866581	JOUIZWBACYTJQP-MUUNZHRXSA-N	551.709	3.934	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260868722	DPPAYYSGCTYPNN-LJQANCHMSA-N	508.084	3.858	0	40	KHAB	
NC(=O)C[C@H](C(=O)OCc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21	408648894	CTNJFSXFDLDPGZ-AAWHCLRQSA-N	549.410	3.567	0	40	KHAB	
Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1	408669170	MYXMTSGTCINUGE-ZDUSSCGKSA-N	587.652	3.849	0	40	KHAB	
CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Br)cc4)cc3)C(=O)[C@H]21	408691461	ZZAXBTOYWBFNSU-SFPRVHAESA-N	509.356	3.946	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408825977	KGDMTPDFEHPDSJ-YEODQUBPSA-N	558.660	3.576	0	40	KHAB	
COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c1O	408920959	MDNNDUCCSCJHSZ-VLOXRPPESA-N	510.637	3.623	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(OCC(=O)O)cc3)c2=O)=N1	409031324	AQOLZAZVFYIOJQ-RTOMEVGKSA-N	571.051	3.704	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1cccs1	409110554	WJXWZBKPFDQKJH-SXKPWUIASA-N	548.045	3.973	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1ccc(F)cc1	409111767	CPEBFEAPZSZTQD-SNCOZNQQSA-N	539.588	3.705	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409167722	JLHSORMVBIQUBK-NWNCVJAISA-N	683.783	3.963	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)c(Br)cc1OCC(=O)O	409228808	FMKPJCXCXHDUCP-DJKKODMXSA-N	565.398	3.995	0	40	KHAB	
Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CN(C(=O)CCCOc3ccccc3F)CCO2)ccc1Cl	585284154	HFFAMMDUHZDFPK-NDEPHWFRSA-N	549.039	3.872	0	40	KHAB	
Cc1cnn(CCCOc2cccc(CN3CC[C@H](O)[C@@](O)(COc4ccc(Cl)c(F)c4)C3)c2)c1	585286690	HSTATTYFGOIPOU-UIOOFZCWSA-N	504.002	3.830	0	40	KHAB	
CC(C)[C@@H](NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2)C(=O)O	643580501	VCKHBBFARPJGEG-HHHXNRCGSA-N	510.631	3.506	0	40	KHAB	
CC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCCC1=CCCCC1)[C@H]1[C@@H]3C[C@H](CN21)Cn1c3cccc1=O	1547206062	UNJCWFPNPBBAQI-CVRJGYJLSA-N	500.643	3.978	0	40	KHAB	
COC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C	4425478	FQGDHIAFDYFGJB-TWJOJJKGSA-N	564.683	3.645	0	40	KHAB	biogenic
Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c12	6443530	LHKYXAQNCJRVFV-UHFFFAOYSA-N	520.592	3.961	0	40	KHAB	
COc1ccc(CN([C@@H]2CCCC[C@@H]2C)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC	8685794	BIKCOAYAINIYAN-PGRDOPGGSA-N	510.678	3.724	0	40	KHAB	
COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccc(OC)c2)cc1	9287955	YNWKUPBWQSKQDY-HSZRJFAPSA-N	505.502	3.987	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)o1	12482401	LRKMRVVEKMZXJZ-NEKDWFFYSA-N	515.614	3.749	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	12483210	FQMPVHGWGSQFFA-JIPXPUAJSA-N	519.552	3.775	0	40	KHAB	
CC[C@@H](C)N(C(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1	13129730	ZFIJQDVCHTXEGS-IEBWSBKVSA-N	502.637	3.980	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)NC(=O)N[C@@H]1c1cccs1	16044581	JDDLWJZJIJJUGD-XMMPIXPASA-N	525.583	3.889	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1OC	20010044	RCRJYDZBKVQIKM-HXUWFJFHSA-N	519.019	3.572	0	40	KHAB	
CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1	32721201	NTHJLQYJRPEQPJ-UHFFFAOYSA-N	511.600	3.996	0	40	KHAB	
O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	59837652	GJIUHQUDTXZEAS-UHFFFAOYSA-N	612.557	3.522	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)cc1OC	100277736	LGHGUZMLJKZUND-QFQXNSOFSA-N	568.700	3.617	0	40	KHAB	
CCOC(=O)[C@H]1C(c2ccc(Cl)cc2Cl)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	101460225	DLDWYWNGRFUJDX-HJUPKNEGSA-N	542.256	3.541	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108447595	DUCFLEQGLHSAPU-CYFREDJKSA-N	624.735	3.743	0	40	KHAB	biogenic
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	222542874	QCZWBILTFVZJCG-IBGZPJMESA-N	560.072	3.716	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)C2)cc1Cl	222605657	KTLMYBRMPGOVCX-HXUWFJFHSA-N	534.078	3.943	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222699004	ZEANDQWUSWYTHP-INIZCTEOSA-N	500.448	3.540	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccc(Cl)cc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1OC	222783895	QYHHWNWNNGLKLF-JOCHJYFZSA-N	602.153	3.895	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	222876056	YUTJPWUTRZAHND-MUUNZHRXSA-N	551.709	3.971	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223077248	CDHYACROHAOYNI-INIZCTEOSA-N	528.046	3.586	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223537191	RJMINWCKMOMLPU-AREMUKBSSA-N	619.557	3.977	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223838460	VYRVOZVTJZWHKF-LJQANCHMSA-N	552.093	3.601	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224313431	JICYHNRJSUGIOM-MHZLTWQESA-N	554.688	3.605	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224371282	IIPUSXJOJDSWHE-GOSISDBHSA-N	543.517	3.796	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224410353	XCFNQMAHPISGIJ-AREMUKBSSA-N	597.709	3.918	0	40	KHAB	
COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@@H](C)C(=O)NCC(C)C)cc1	224478356	GXVACZCNKAVZTC-NRFANRHFSA-N	525.671	3.658	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	225067364	OOFTZLYRTMICPO-HSZRJFAPSA-N	501.693	3.836	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225140409	XRFPKZZOPCBURD-IBGZPJMESA-N	564.104	3.743	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225571072	GANCFEZFUDNTGV-MRXNPFEDSA-N	500.448	3.556	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(C)c1	225663322	JYLBVGYXEYSAQG-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cc([N+](=O)[O-])ccc3OCc3ccc(F)cc3)c3sc(=O)[nH]c3S[C@H]12	245241530	IAPBVDXSXREIHB-HYFWSOSBSA-N	611.629	3.621	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1	408650142	ASPIJHFTHQVEQB-QGZVFWFLSA-N	517.376	3.797	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC(=O)OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408824094	GYNXGHSASAWDRG-BLJGQIRFSA-N	629.529	3.820	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4OCC)c(=O)n32)cc1	409043027	ZADYGEZKTGEZFZ-ZMIGGIFCSA-N	506.624	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409045353	IMWQHTOZXALUNA-CJIXEESDSA-N	645.130	3.810	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409108507	WIJXJLFCDUQNAB-ZDGAQAAHSA-N	630.561	3.901	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	409167777	JPQRZBAFMOTVOX-GPCYFGMCSA-N	653.757	3.572	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	409175796	VAFBXYPQPLYRQN-SFDSGXKISA-N	623.731	3.945	0	40	KHAB	
CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OCC)c(OC)c2)C1=O	409201679	XHCSEVQMCJFGJK-MHWRWJLKSA-N	577.393	3.621	0	40	KHAB	
CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1-c1ccc(Br)cc1	409347171	MYHYXXKCJAQKIA-UHFFFAOYSA-N	530.448	3.931	0	40	KHAB	
COc1ccc(Br)cc1NC(=O)[C@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)[C@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)C(=O)O	409386166	LJFCRAUZIVGHCH-SXOMAYOGSA-N	718.462	3.800	0	40	KHAB	
Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCCN4C(=O)NC(C)(C)C4=O)cc3)C2)c1	585281138	WOIRUJQBDARVJH-MHZLTWQESA-N	516.038	3.764	0	40	KHAB	
COc1ccccc1N(C)CCC(=O)N1CCN(c2ncccn2)CCCN(C(C)=O)c2ccccc2C1	643555285	YPCCYIDOLTYUQB-UHFFFAOYSA-N	516.646	3.604	0	40	KHAB	
CC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccc(F)cc2F)CC(=O)N1	643556572	MHWNFXVYJQCAES-OAQYLSRUSA-N	507.965	3.804	0	40	KHAB	
Cc1cccc(OCCNC(=O)[C@@H]2CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc3ccccc3C(=O)N2)c1C	643578325	RPROKJJDJHEMIY-PKXQUSJVSA-N	608.780	3.784	0	40	KHAB	
O=C(CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1cccc(C(F)(F)F)c1	2037879535	BXVBWYVUEKAPGM-MHZLTWQESA-N	544.574	3.611	0	40	KHAB	
O=C(CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1cccc2ccccc12	2037879839	SRZGNOIWUFSOIT-HKBQPEDESA-N	526.637	3.745	0	40	KHAB	
COc1ccc(C(=O)NCCn2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1	2284108	HDXKMUDBLUNVOY-UHFFFAOYSA-N	515.595	3.747	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1	6076961	NPBMGZIWPOFXON-QHCPKHFHSA-N	516.627	3.923	0	40	KHAB	
COc1cccc(-n2c(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)nc3ccccc3c2=O)c1	8686482	LCZRTVNWGJZXPJ-UHFFFAOYSA-N	506.609	3.774	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2cccc(OC)c2)CC1	9382496	CBZYBQWFMVNQFK-UHFFFAOYSA-N	520.615	3.817	0	40	KHAB	
CN(C)S(=O)(=O)N(Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)c1ccccc1F	9694837	VQYVZKSTAJDCBN-UHFFFAOYSA-N	514.598	3.740	0	40	KHAB	
CC(C)CN(C(=O)CCCSc1nc2ccccc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12525445	GUNUVHINMNMUPF-UHFFFAOYSA-N	506.632	3.605	0	40	KHAB	
CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1	12783452	MCHUSSWAKGAZPW-UHFFFAOYSA-N	517.387	3.606	0	40	KHAB	
O=C(C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)N1CCN(C/C=C/c2ccccc2)CC1	60028742	UPGFTWOJJPHWRO-QPJJXVBHSA-N	546.531	3.849	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	60028905	LOGZUPFIXZOUMW-UHFFFAOYSA-N	550.637	3.800	0	40	KHAB	
COc1ccc(NC(=O)c2ccncc2C(=O)N[C@H](C(=O)Nc2ccc(OC)cc2OC)C(C)C)c(OC)c1	60045048	AJLQCERKHLBMGN-VWLOTQADSA-N	536.585	3.761	0	40	KHAB	
C[C@@H]1[C@@H](NC(=O)c2cncnc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cc(F)cc(F)c3)[C@H](O)[C@@H]12	67898983	SZKDXKYKXCQZQS-PDQVXSFGSA-N	500.590	3.629	0	40	KHAB	biogenic,in-vitro
COc1ccc(C(=O)Nc2nonc2NC(=O)c2ccc(OC)c(I)c2)cc1I	97940370	ORRYZRXUDOICCG-UHFFFAOYSA-N	620.141	3.801	0	40	KHAB	
O=C(NCCCCNC(=O)/C(=C/c1cccnc1)NC(=O)c1ccccc1)/C(=C/c1cccnc1)NC(=O)c1ccccc1	97966375	HAUUXSGNWAWFLS-DHQAUHHZSA-N	588.668	3.731	0	40	KHAB	
CCOc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)Nc2nc3ccccc3s2)cc1	97985197	DSHYPTIUGCHVRV-UHFFFAOYSA-N	693.833	3.957	0	40	KHAB	
CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(OC)cc2)c(=O)c2oc3ccccc3c21	97999309	QYLXNVSHKZNEDX-UHFFFAOYSA-N	527.533	3.782	0	40	KHAB	
Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(CC(=O)NC1CCCCC1)Cc1ccc2c(c1)OCO2	100294425	XXVXDMFDYVHHMO-UHFFFAOYSA-N	541.674	3.608	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(OC)c(OC)c1	100335817	VVXAHJSNMOYJBA-YUDQIZAISA-N	573.650	3.522	0	40	KHAB	
CCOC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n12	102442162	UPYUUIITFXYBBR-NHFSDWNOSA-N	526.614	3.828	0	40	KHAB	
Cc1ccc(N2C(=O)/C(=C/Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c3ccccc3C2=O)cc1C	103004942	VRXXDGDFBIIKDU-NLRVBDNBSA-N	517.607	3.964	0	40	KHAB	
COc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OC	106746898	QFHBIBKBWCLEFH-MTJSOVHGSA-N	514.556	3.709	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108447450	BHODZQAOSUAUGG-DEOSSOPVSA-N	624.735	3.791	0	40	KHAB	biogenic
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1	222854002	JXMQNQBOROFXNE-SFHVURJKSA-N	548.036	3.846	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	222906028	BWFZIDBZSBJXLK-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223027846	VMWDSQYIQWRBFT-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223077269	TVTPBUDPMJCFEV-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223137592	AOUBFIHHBUPSNB-JOCHJYFZSA-N	517.692	3.883	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223297578	FMBXMXABYFVLLM-HXUWFJFHSA-N	500.448	3.621	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223297769	BUURZCCVSOGVIH-FQEVSTJZSA-N	514.475	3.930	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	223554963	ZSXJMCCLSFNWRW-NRFANRHFSA-N	511.619	3.883	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223651070	UHTWJYOSPQWNKT-JOCHJYFZSA-N	615.534	3.788	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223958835	SCKXSHLFXNAAHJ-HNNXBMFYSA-N	538.453	3.614	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	223977390	QNDAALGSMAZDPS-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224093991	OXEURJOHKWLVAR-KRWDZBQOSA-N	514.475	3.949	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224407326	AWEHSIUUMVQGQC-SFHVURJKSA-N	543.517	3.796	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224567150	KADFZTYLAPAHJI-XMMPIXPASA-N	501.693	3.957	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224578273	RKSBDICSVWVFLB-RUZDIDTESA-N	529.703	3.944	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc(-c4cccc(Br)c4)no3)CC2)cc1	225483743	YCQALSJGTHZCAB-UHFFFAOYSA-N	533.448	3.867	0	40	KHAB	
CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-n2cnnc2)c1C	225544261	FQROCYUVDLZVBX-CLJLJLNGSA-N	514.659	3.967	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c2ccccc2O1	225985832	NMCHDTUODPXNPZ-QHCPKHFHSA-N	514.987	3.675	0	40	KHAB	
COCc1cccc(N2C(=O)C[C@H]([C@@H]3C=C(C)[C@@H]4C(=O)N(c5cccc(COC)c5)C(=O)[C@H]4C3)C2=O)c1	245238698	ZBWYVZCZEVKCGU-ALYVEICOSA-N	502.567	3.631	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	260973333	MUQDVCCRBHXIPW-PKTZIBPZSA-N	595.718	3.994	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2cc(Cl)ccc2C)cc1	408630011	MEGRFZOTMWDHDO-UHFFFAOYSA-N	513.019	3.981	0	40	KHAB	
O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)c(Cl)c1	408687575	PCPRKRFNCYGZIM-DUYGSNODSA-N	513.377	3.894	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(I)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408727019	PIIGCKBCKFOZAQ-DMGNWNAPSA-N	669.291	3.600	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(Cl)c2)Cc2ccc(/C=c3\sc4n(c3=O)CCN=4)o2)cc1	408844871	WYYKWTMQCMDWLP-QRVIBDJDSA-N	562.500	3.971	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@@H]1c1cc(Br)ccc1OC	409151607	IAEIUKLVLRHOSS-VVGPUZASSA-N	718.626	3.944	0	40	KHAB	
CCc1nnsc1C(=O)N1CCO[C@](COc2ccc(F)cc2)(CC(=O)N(C)Cc2ccccc2)C1	585284873	JVXYFGXUWIAYHA-AREMUKBSSA-N	512.607	3.579	0	40	KHAB	
CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)C(C)(C)NC(=O)c3cccc(F)c3)CCO2)C1=O	643556232	HYXDBBBXAKZBJB-SSEXGKCCSA-N	539.648	3.586	0	40	KHAB	
COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2NC(=O)c2ccc(N3CCN(C)CC3)cc2)cc1OC	2037850021	ICDHVWYEMIDREB-WUFINQPMSA-N	514.670	3.854	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2cccc(Br)c2)cc1	627977	CZUVLUFUTOZBSJ-UHFFFAOYSA-N	566.499	3.987	0	40	KHAB	
Cc1cccc(-n2c(=O)c3c4c(sc3n3c(S[C@H](C)C(=O)N5CCOCC5)nnc23)CCCC4)c1	1239234	XTWHPPYQCVYUIA-MRXNPFEDSA-N	509.657	3.622	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c(OC)c1	2682109	LQRYRBGYSYSWGN-RWTNITNYSA-N	524.664	3.926	0	40	KHAB	
CCn1ncc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)c1C(=O)Nc1cnn(C)c1C	2802133	YGQFMTSKYIJZDP-UHFFFAOYSA-N	543.348	3.691	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1	6134400	VZOGHLQDDQYYOT-QFIPXVFZSA-N	522.606	3.995	0	40	KHAB	
COc1ccc(CCN2C(=S)N(c3ccccc3)C(=O)[C@H]2CC(=O)NCCc2ccccc2)cc1OC	9215908	QGWGFFAWLYTNGB-XMMPIXPASA-N	517.651	3.998	0	40	KHAB	
Cc1ccccc1CCN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC(C)(C)C)c1ccc(F)cc1	12473019	QVTGQIZCKKZVPW-NRFANRHFSA-N	511.623	3.613	0	40	KHAB	
O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cccc(Oc2ccccc2)c1	15912344	SRNFISGYNMLSNP-SDNWHVSQSA-N	522.579	3.695	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(Br)cc1	35006146	YBOAQSHATGJFPE-FNGUVFISSA-N	513.413	3.569	0	40	KHAB	
CCOc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)ccc1O	38145909	ICKQCMUYBHTDJS-SMSORMJASA-N	571.634	3.808	0	40	KHAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1	57594461	JCYAOFMFEBVAFW-AREMUKBSSA-N	530.629	3.553	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CS(=O)(=O)N4CCCC4)cc3)cc2)c(OC)c1	60028766	BPNDLCDSTGCPIL-UHFFFAOYSA-N	559.666	3.683	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3Br)c2C)cc1	67323217	YNXPZGANJDRGLO-UHFFFAOYSA-N	500.353	3.725	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1	89644457	OIXWRCSKKHKNHR-UHFFFAOYSA-N	514.987	3.925	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=S)NC(=O)c2cccs2)ccc1N1CCOCC1	97982337	PKSVXUMEHLPFOV-UHFFFAOYSA-N	532.669	3.521	0	40	KHAB	
COC(=O)c1sc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccc(O)c(OC)c2)nc1C	98047938	NTSWSFRDRUZWRM-SFHVURJKSA-N	530.580	3.592	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)cc1	100323849	XVOHWNAHCWMGBM-QHCPKHFHSA-N	533.585	3.682	0	40	KHAB	
CN(C)S(=O)(=O)c1cccc(COC(=O)[C@@]23C[C@H]4CC[C@@]2(C)[C@@]4(C)CN3C(=O)NC2CCCCC2)c1	101121540	SPENXITUFDRSMT-FLXBVFITSA-N	517.692	3.903	0	40	KHAB	
O=C1NC(=O)C2(C(=O)N1)[C@H](c1cccc(Br)c1)CC(O)C[C@H]2c1cccc(Br)c1	101629911	OUGRBOMKOICTTB-IRXDYDNUSA-N	522.193	3.586	0	40	KHAB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(OC(=O)c3ccccc3F)c1)C1=C(O)c3ccccc3C1=N2	102875522	IXNWAPYZKUCKSB-OAQYLSRUSA-N	509.493	3.991	0	40	KHAB	
O=C(Cc1ccccc1)NN1C(=O)[C@H]2[C@H](C1=O)[C@H]1O[C@H]2[C@@H]2[C@@H]1[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl	104178510	UMULKYSESROUSY-RPHBOFBNSA-N	571.071	3.720	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	222463048	HRALJCODLSEIEJ-XMMPIXPASA-N	532.037	3.631	0	40	KHAB	
Cc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1	222580678	NJUJEBAHVVVWED-HHHXNRCGSA-N	561.704	3.942	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222878092	UCQAPIYVRZVETD-MRXNPFEDSA-N	531.572	3.943	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223243905	LHSIATATUGJDEP-QZTJIDSGSA-N	571.513	3.533	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223300505	YWPQZISDOKMTTO-QDPGVEIFSA-N	568.715	3.993	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223610083	RSEGURKGAFPEOS-JOCHJYFZSA-N	542.073	3.976	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC	223842547	QCGIUHNWKOBKAG-SFHVURJKSA-N	552.093	3.599	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223939367	TZALEPAQDHSYRZ-AWEZNQCLSA-N	550.892	3.975	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224046787	QKMUOOHQKSSKLD-QHCPKHFHSA-N	508.084	3.872	0	40	KHAB	
Cc1cccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224170896	IYVKUCMLYGLPNN-NRFANRHFSA-N	505.656	3.870	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224346874	OXXWNKVPKXYQTJ-OAQYLSRUSA-N	524.083	3.838	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224756040	GCDSEUFDPIASKR-JOCHJYFZSA-N	603.498	3.776	0	40	KHAB	
Cc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1	224829986	RZWARYXDJCLGES-HHHXNRCGSA-N	559.688	3.838	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224951908	XRUGYWSGKGEEOW-QFIPXVFZSA-N	587.739	3.879	0	40	KHAB	
COc1cccc(-c2noc(CN(C)C(=O)CCc3cc(S(=O)(=O)N4CCCCC4)ccc3OC)n2)c1	225097922	SVAXWWSTDVMGBH-UHFFFAOYSA-N	528.631	3.520	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225159595	GGPGEJBNQOUTMW-VWLOTQADSA-N	517.692	3.883	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225451952	DQDRDLWZQHLDEG-DHIUTWEWSA-N	501.693	3.916	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)c2ccccc2OC)cc1	225583818	UJPQYQGMAQFLJK-NRFANRHFSA-N	571.671	3.980	0	40	KHAB	
CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@](C(=O)OC)(c2ccccc2)N[C@H]3c2ccc(OC)cc2OC)cc1	245229957	IWHMRSBUTHUYLK-YRIIQKNPSA-N	530.577	3.621	0	40	KHAB	
COc1cc(-c2nc3sc(=Cc4ccc(OCc5ccccc5)cc4)c(=O)n3n2)cc(OC)c1OC	254560212	QUOKSQHTAXKOTI-UHFFFAOYSA-N	501.564	3.971	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3cccc(CN4CCCC4)c3)Oc3ccccc32)cc1	260892216	WWTHPYTYUIZUGX-HHHXNRCGSA-N	521.639	3.564	0	40	KHAB	
CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCCOC)S(=O)(=O)c2ccccc2)cc1	408629968	LKXAQNBQCZJVLF-UHFFFAOYSA-N	509.628	3.849	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccc(NC(C)=O)cc3)n[nH]2)c(C(=O)OCC)c1C	408637642	MHNAEKNTQCTRAN-UHFFFAOYSA-N	531.616	3.884	0	40	KHAB	
COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(c4cc(OC)ccc4OC)C3)cc2)c1	408645123	HKRCZASIJPYVPA-FQEVSTJZSA-N	533.533	3.711	0	40	KHAB	
O=C(C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)N1CCN(C/C=C/c2ccccc2)CC1	408694876	NLZACBRLDFUMSX-RMKNXTFCSA-N	502.080	3.739	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)cc2)cc1C	408700198	BSGVXGOPIMRBGQ-UHFFFAOYSA-N	543.667	3.686	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OC)c4O)c(=O)n32)cc1	408922976	OOZSCAAUAXHGAJ-KDSDTBODSA-N	541.629	3.987	0	40	KHAB	
CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n21	409012449	IDZASHGKJSZXCT-IAOUMNOZSA-N	632.691	3.879	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409018948	ZNFUQQGQPHFXHV-JAYSWQADSA-N	536.650	3.850	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccc(OC)cc1	409023967	OJLZNOFFJCOQPO-YKEIRAJFSA-N	592.677	3.935	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409035417	POIUXFRHYCPYGV-PIXWUVMMSA-N	594.686	3.918	0	40	KHAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409062918	CXLXBACLWFZMBV-UHFFFAOYSA-N	586.508	3.713	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\[C@@H]4C(=O)N(c5ccccc5)N=C4C)c(=O)n32)cc1	409092031	SJYHVCXNGRTKTN-SWOZZIHNSA-N	577.666	3.873	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409101604	WNKHIWDRNYVWNL-XOYGFPHKSA-N	603.539	3.542	0	40	KHAB	
CC(=O)NC1CCN(C(=O)C[C@@]2(COc3cc(C)c(Cl)c(C)c3)CN(Cc3cccnc3)CCO2)CC1	585283258	DQEXECAHQKEUBE-NDEPHWFRSA-N	529.081	3.519	0	40	KHAB	
O=C1NC2(CCOc3cc(-c4ccccc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(C(=O)Nc1cccc(F)c1)CC2	1548890573	TYSQILHCRJFBJM-FTJBHMTQSA-N	608.692	3.582	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC3CCCCC3)c3ccco3)n2)cc1	888353	PWWZOSLUSLPIPD-RUZDIDTESA-N	518.574	3.754	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3F)[C@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)o1	903904	PUULSQBPXFGNHO-CYFREDJKSA-N	538.605	3.507	0	40	KHAB	
CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCCC2)c2cccn2C)cc1	922749	HFUQOOWSRHARIK-NDEPHWFRSA-N	527.629	3.952	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1	2683169	XNSGWIWZRYUPBS-FCKOQQNDSA-N	524.664	3.928	0	40	KHAB	
COc1ccc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1S(=O)(=O)N(C)Cc1ccccc1	3298998	WTKXZNGAIMOIKR-DEOSSOPVSA-N	522.623	3.867	0	40	KHAB	
CC(=O)c1cccc(NC(=O)CSc2nnc(Cn3nnc(-c4ccccc4)n3)n2-c2ccccc2)c1	6074248	HFHTZRUXDCJDKT-UHFFFAOYSA-N	510.583	3.903	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN([C@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1	6443848	LQJGWQCLBMYNHF-ATIYNZHBSA-N	534.064	3.875	0	40	KHAB	
C[C@@H]1O[C@H](NC(=O)c2ccc(Br)cc2)[C@H](NC(=O)c2ccc(Br)cc2)O[C@H]1C	8781320	UKPGDVKOWKJPEK-HKKFXGGESA-N	512.198	3.847	0	40	KHAB	
Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3ccc(C(=O)NCc4ccco4)cc32)c(C)c1	9692697	UBWBCCHPGHJYMQ-UHFFFAOYSA-N	522.561	3.931	0	40	KHAB	
COc1cccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2cc(C)ccc2OC)c1	10300117	CKZISXGKEQHBLZ-UHFFFAOYSA-N	509.628	3.556	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cc(-c4ccccc4)sc3C(=O)OC)cc2)CC1	11852979	SSQPEXCVMRXKCQ-UHFFFAOYSA-N	557.650	3.917	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1	12705233	KAWQTBZGICHPJT-HSZRJFAPSA-N	505.644	3.965	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2cc(C)cc(C)c2)cc1OC	13669097	RFZAYILMUJYLKH-UHFFFAOYSA-N	503.665	3.508	0	40	KHAB	
CCOc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)ccc1O	38145928	NAOWWTZJJXCZQM-BTYSJIOQSA-N	559.623	3.614	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	59837688	RHVPAXAPBIMYDL-UHFFFAOYSA-N	570.520	3.751	0	40	KHAB	
CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@@]21O	70673218	OJGQVUNCDWSLLG-DTPMOPKRSA-N	548.724	3.776	0	40	KHAB	biogenic
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)/N=c1\sccn1Cc1ccccc1Cl	97979633	HIYOZYMFUCKZAS-RWEWTDSWSA-N	592.124	3.542	0	40	KHAB	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O[C@@H]3CCCCO3)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	101132025	IWOLKNXGXZJHEV-STWUNAAISA-N	630.694	3.733	0	40	KHAB	
CCCCN(C(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OCC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	103028548	DKINLYUYDORTLA-UHFFFAOYSA-N	595.656	3.809	0	40	KHAB	
O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1	103099884	MCJUVFZMFICAJQ-UHFFFAOYSA-N	571.051	3.706	0	40	KHAB	
Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)c3ccc(I)cc3)nn12	105303980	XJPNWFALXICYIE-UHFFFAOYSA-N	520.381	3.893	0	40	KHAB	
O=C(CCCC(=O)c1ccc2c(c1)OCCOCCOCCOCCO2)c1ccc2c(c1)OCCOCCOCCOCCO2	106335659	VRPMGWLBHKSITD-UHFFFAOYSA-N	632.703	3.565	0	40	KHAB	
CC[C@H](SC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	113481019	QEMKDNUFNSFHHO-IPJJNNNSSA-N	537.711	3.501	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N(C)S(=O)(=O)c4ccc(Cl)cc4)cc3)CC2)cc1	113633830	FSFGFPVHVRSQBN-UHFFFAOYSA-N	548.086	3.620	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	140143435	SODJDUBJBVLAOC-UHFFFAOYSA-N	581.676	3.819	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	222506688	VDVWXXFPQGMTKS-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC)c2ccc(C)cc2)cc1	222607686	UFQTYYARVJQNSL-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1	222878398	OIDYOZDCVNGPBT-FQEVSTJZSA-N	558.498	3.850	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	223005575	AZGFXHDDUPPJAQ-SFHVURJKSA-N	546.487	3.922	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223080837	GHEZBCUTMAKVIK-IBGZPJMESA-N	521.655	3.713	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223730277	XFFGVTZHHVPYTA-QHCPKHFHSA-N	509.619	3.763	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223935753	UZQUZHGDIFMZCJ-QGZVFWFLSA-N	514.475	3.930	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224008419	HWCFGWQWWJJCCY-AREMUKBSSA-N	565.692	3.738	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224068818	LMFMFFWUZHAIOW-QHCPKHFHSA-N	508.084	3.727	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	225036286	WDVADQPCVIDVQP-OAQYLSRUSA-N	517.692	3.747	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	225053654	YZIVJAFIORMHIC-QGZVFWFLSA-N	514.475	3.745	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225264927	GDLGTYPDSGATGO-QFIPXVFZSA-N	512.047	3.887	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225329927	ISZKJZJSIGDZDJ-JKSUJKDBSA-N	558.484	3.820	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225459420	XXEIZEASUFQVBO-LJQANCHMSA-N	602.507	3.579	0	40	KHAB	
CC1CCN(c2cc(Sc3ncccn3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)CC1	226014926	VCMWKLHFSQTSOX-UHFFFAOYSA-N	509.661	3.912	0	40	KHAB	
CNC(=O)[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)[C@H](c2ccccc2)N1C(=O)c1ccc(OCCN2CCCC2)cc1	257250689	JNOAQDWUTWTKLG-ZNZIZOMTSA-N	536.673	3.756	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	260741896	BJCOYDOQDYVVIB-JOCHJYFZSA-N	505.656	3.876	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	260873182	BGAOGGBXBDEACV-YADHBBJMSA-N	517.692	3.882	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	260980908	OAZZTQGDSDLDSI-VXKWHMMOSA-N	517.692	3.882	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261012129	UNKHYWFITNBZFZ-DHLKQENFSA-N	559.729	3.769	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	261015135	VCIJWKOUCLTAIZ-PKTZIBPZSA-N	595.718	3.994	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	408616460	GOOGISKKQHOAHY-UHFFFAOYSA-N	516.547	3.772	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4cccc(C(=O)O)c4)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408845617	YLSYMDVCMMXILP-BUDNTJSZSA-N	628.659	3.813	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408855401	CXIVLVOVEHULMV-LRUGRNCASA-N	608.713	3.926	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	409008305	VOXLYWLESOSEAI-LMSRTUJASA-N	602.621	3.853	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409103944	HTWIEWMGRLIZQH-LYRGBEMXSA-N	586.508	3.589	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1ccccc1	409121399	WRCZQWKXAQFYQG-VHBBHFJJSA-N	542.016	3.911	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3n[nH]c4c3CCCC4)CCO2)C1=O	643555862	GJHYOBWLYVIPQK-GDLZYMKVSA-N	508.663	3.934	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCc3ccc(F)cc3)c3cccc(C(F)(F)F)c3)n2)o1	887779	NNRIBEHMGCTBAX-UHFFFAOYSA-N	516.455	3.749	0	40	KHAB	
COC(=O)c1cccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)c1	918827	PFDMHSZKCDYFPC-UHFFFAOYSA-N	540.569	3.862	0	40	KHAB	
COc1cc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2cc1OC	1373654	LFWXDAZUXOVJBG-UHFFFAOYSA-N	510.598	3.825	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1OC	6074538	YWFUKVBIZXASCA-MUUNZHRXSA-N	604.639	3.957	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(C)c(OC)c1	8452254	XVXMBYUEBCKNPG-NWKGEQBZSA-N	557.466	3.886	0	40	KHAB	
COc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)C(C)(C)C(=O)Nc2ccc(OC)cc2)cc1	8713407	BAJIAYKIJWYKBM-UHFFFAOYSA-N	515.566	3.679	0	40	KHAB	
O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1ccc(OC(F)(F)F)cc1	9578348	UQSBNTJTYRJMQC-UHFFFAOYSA-N	516.505	3.726	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1	12473398	AUSWBSIABGJGGS-JOCHJYFZSA-N	525.606	3.809	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)COc2ccc(C3SCCCS3)cc2)c1	12682982	NOYRSCKHYWYNCF-UHFFFAOYSA-N	519.597	3.689	0	40	KHAB	
COc1cc(C2=NCC(=O)N(CC(=O)NCc3cccs3)c3sc(C)c(C)c32)cc(OC)c1OC	12833965	IZCUTDODVLVPOK-UHFFFAOYSA-N	513.641	3.953	0	40	KHAB	
O=C(CSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NC3CCCCC3)C(=O)N12)NCc1ccco1	20642959	OPPDMZSVIIYNDZ-NRFANRHFSA-N	507.616	3.517	0	40	KHAB	
CN1CCC(C(=O)Nc2ccc3c(ccn3C)c2)(N(CCCn2ccnc2)C(=O)Cc2ccccc2)CC1	33385551	PEDZEBYKFCFSFI-UHFFFAOYSA-N	512.658	3.939	0	40	KHAB	
CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)ccc1OC	100093336	UQQIXXGWICBPAT-UHFFFAOYSA-N	544.438	3.963	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)cc1OC	100276166	ANEYAZRUDCNAJK-XMMPIXPASA-N	536.589	3.537	0	40	KHAB	
O=C(OC[C@@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1	100858629	HYIROYSRWYWYBO-WFCWEMFUSA-N	580.553	3.738	0	40	KHAB	
CC[C@H](C)NC(=O)Cn1c(=O)n(-c2ccc(C)cc2)c(=O)c2ccc(C(=O)NCc3ccccc3Cl)cc21	101432472	BIMFZBOQYFYKHU-IBGZPJMESA-N	533.028	3.959	0	40	KHAB	
COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CCC(=O)NC4CCCCC4)C(=O)N23)cc1OC	102746471	DRYWFBYHZNIIGD-DEOSSOPVSA-N	591.734	3.984	0	40	KHAB	
O=C(c1cc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)ccc1Cl)N1CCN(c2ncccn2)CC1	102996753	KRHRKSOGBMFJCJ-UHFFFAOYSA-N	541.939	3.792	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@H]1c1ccc(SC)cc1	105499366	LADDKTHCMJHLMD-QMDZLVRISA-N	519.442	3.876	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)ccc2Cl)c(C)c1	108887569	IFOQWZZEYNJKID-WVZRZZCNSA-N	514.003	3.503	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	222560153	KLZRWUBQPJOUNB-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222650020	RSDADXHNQHTEFT-MRXNPFEDSA-N	500.448	3.540	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222661984	BROIEQCLRZYLFK-XMMPIXPASA-N	618.550	3.618	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	222941365	YRQPFTZIXCMSCO-AREMUKBSSA-N	523.655	3.752	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223014445	NSEUTBVSMYKNPE-ZACQAIPSSA-N	508.446	3.967	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223483193	AGMUIZJEVDWQOP-VWLOTQADSA-N	613.733	3.512	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223749834	DADCUUIFFMGORO-HHHXNRCGSA-N	551.709	3.854	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224004341	UWUYCXWHVKZPJB-QHCPKHFHSA-N	568.534	3.947	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224026460	YIAHYBJRKFYDOF-XMMPIXPASA-N	547.718	3.974	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224310195	WWUQOPOBNVCZBQ-AREMUKBSSA-N	543.636	3.897	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1	224388629	NBTNWYJICUEDOB-UHFFFAOYSA-N	618.605	3.905	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224417443	NYLWNXQTQSQRMJ-HXUWFJFHSA-N	518.438	3.842	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	224560538	XOBVCYNODSNZCF-AREMUKBSSA-N	541.645	3.973	0	40	KHAB	
O=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)NCCOCc1ccccc1	224565773	FGTFOCCRJNADTD-UHFFFAOYSA-N	501.402	3.958	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224935771	IVIUYGBIAMSWGP-QGZVFWFLSA-N	572.511	3.864	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O	224943476	HMOUGSOBCBYFQJ-SANMLTNESA-N	555.672	3.765	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225025422	RTNGGSPNAWSIDF-VWLOTQADSA-N	532.682	3.695	0	40	KHAB	
COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(CN3CCCC3=O)cc2)cc1OC	225110273	NXNNKOJNJOKNRL-KQWNVCNZSA-N	519.623	3.975	0	40	KHAB	
CCOc1ccc(-c2noc(CN(C)C(=O)CCc3cc(S(=O)(=O)N4CCCCC4)ccc3OC)n2)cc1	225196135	MRZRUZAPGWUSMJ-UHFFFAOYSA-N	542.658	3.910	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225565065	MYLFWXIWCDGCDM-MUUNZHRXSA-N	550.725	3.611	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1nnc(-c2ccccc2)s1	225618837	VJFLYZLVDCBZNA-UHFFFAOYSA-N	526.571	3.949	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260754866	RFEPFLXDCWORJB-OAQYLSRUSA-N	533.691	3.582	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1	260866678	JPZQGEWZWNIXGD-HHHXNRCGSA-N	555.672	3.765	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3)c(I)c2)C1=O	408548588	JEMGOYNOWCMXRG-CXUHLZMHSA-N	618.165	3.541	0	40	KHAB	
CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c(C)c2)CC1=O	408673641	XHSOGPDMBKADGR-PSLIKIDCSA-N	500.551	3.664	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br	408807259	KUAQRVPXVCUZNW-DNQIBQKISA-N	603.466	3.642	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408863696	QBCGBVHLIBITFU-RQLGBQGVSA-N	600.491	3.873	0	40	KHAB	
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C1=O	409019315	IQDXSMSIHCKWQN-HRRMIQFSSA-N	584.182	3.505	0	40	KHAB	
CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C1=O	409103236	XNPOGRSYAHHEEP-BJMVGYQFSA-N	512.119	3.573	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(I)c1OC(C)C	409214925	YVSZDHBVQNEADQ-RQZCQDPDSA-N	553.328	3.758	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)c(Br)c(Br)c1O	409249605	KODIKQXMTHXMEM-MDWZMJQESA-N	569.206	3.856	0	40	KHAB	
O=C1C[C@H](c2cc(Br)ccc2OCC(=O)Nc2cccc(C(F)(F)F)c2)N2NC=NC2=N1	409369511	CFRXYOZEXLUCEG-OAHLLOKOSA-N	510.270	3.661	0	40	KHAB	
O=C(c1ccc(S(=O)(=O)c2ccc(Br)cc2)o1)N(Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1	526052287	RMZIMIRFZRORGF-GOSISDBHSA-N	556.431	3.844	0	40	KHAB	
Cc1nc(CC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](CC(C)C)NC(=O)C2)cs1	643557419	ZSIDXYZLQGMVDJ-IBGZPJMESA-N	521.083	3.610	0	40	KHAB	
CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NC2CCCCC2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	1615153553	CXIBWGHNJQIASL-NSOVKSMOSA-N	576.738	3.763	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccc(F)cc2)cc1	1333342	CXOAOOMXJYSVNX-UHFFFAOYSA-N	533.647	3.686	0	40	KHAB	
CCOC(=O)CSc1nc2ccc(NC(=O)CSc3nnnn3Cc3ccccc3)cc2s1	2189399	FJQJPJXAWVYJNO-UHFFFAOYSA-N	500.631	3.717	0	40	KHAB	
Cc1ccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1	2639744	OHGNONJEMHTUQC-INIZCTEOSA-N	519.674	3.730	0	40	KHAB	
COc1ccc(C(OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1	4543691	ZGIVSINMMBIEBQ-DYIKCSJPSA-N	644.677	3.935	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1ccc2ncccc2c1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N	6076916	UYSFZYMKDRJPTN-XMMPIXPASA-N	530.654	3.918	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1cccc(OC)c1OC	13029887	ZLEUHTTYJAGVME-AREMUKBSSA-N	523.634	3.504	0	40	KHAB	
CON(C)S(=O)(=O)c1ccc(Br)c(C(=O)OCc2ccc(Br)cc2F)c1	13037812	BATAIJKPFSTQFB-UHFFFAOYSA-N	511.163	3.890	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](C)C2)c1	13141272	UALBQYOHKVDVNJ-AWEZNQCLSA-N	510.996	3.817	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1	14411131	NMHRNIFYRQTGFY-UHFFFAOYSA-N	501.992	3.550	0	40	KHAB	
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]32)cc1	17413581	ZRKNTBZKTMDLDC-AYRHNUGRSA-N	526.528	3.505	0	40	KHAB	aggregator
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	19941595	PHFMMWIXMGTXPJ-VWLOTQADSA-N	515.618	3.777	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(NC(C)=O)c2)cc1Cl	20006503	XJHCDYDLSQKUMX-JOCHJYFZSA-N	501.992	3.835	0	40	KHAB	
Cc1cccc(N2CCN([C@H](c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3C(C)(C)C)CC2)c1C	20084225	FCWCEUPLSGBSGL-RUZDIDTESA-N	515.618	3.527	0	40	KHAB	
Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	25397090	MVQYKRUTCGNIGH-UHFFFAOYSA-N	527.599	3.841	0	40	KHAB	
CC[C@@H](c1nnnn1CCOC)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)cc(C)cc2[nH]c1=O	57641973	RTGLBIJNTMCCMO-QHCPKHFHSA-N	504.591	3.660	0	40	KHAB	
CC1(C)[C@H](C(=O)OC[C@H](O)CN2CCN(C/C=C\c3ccccc3)CC2)CC[C@]1(C)C(=O)OC[C@H](O)CN1CCN(C/C=C\c2ccccc2)CC1	97966508	IQISTGJVJKTXQY-XUOKAXACSA-N	716.964	3.899	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2ccc(OCC)cc2)cc1	97985196	YLVJQKSMQVACTB-UHFFFAOYSA-N	708.819	3.524	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Br)cc1	101064799	FITCIPJZJXFNSV-JVSPOQEVSA-N	534.406	3.839	0	40	KHAB	
COc1ccccc1CNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O	102740493	SMBCKSFDMFRVPF-HSZRJFAPSA-N	547.681	3.932	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccccc1	111465324	BDUVWLIPBHGESD-VFHYMGCCSA-N	510.571	3.664	0	40	KHAB	
COC(=O)c1cccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	113623763	ZUZOGXQIRQLOBA-UHFFFAOYSA-N	549.001	3.986	0	40	KHAB	
Cc1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c(=O)n(-c2ccccc2)n1C	113944822	XELBLSHAWOAEOF-QGZVFWFLSA-N	537.469	3.972	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222724821	OURAKQUZVUTLKE-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222854055	IRLDXVYGUSXWLT-VWLOTQADSA-N	544.073	3.501	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223133178	AANNWMSBXJTMTF-VQTJNVASSA-N	521.655	3.713	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223217929	GZLCMUZBEMTTSE-XMMPIXPASA-N	557.644	3.592	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223455280	WMAIYDAURFLOCH-GJZUVCINSA-N	547.677	3.694	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	223883339	QCAJINXFVGXTSW-OAQYLSRUSA-N	505.656	3.932	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223902328	CSTGDCWHVZFCDC-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224100005	AIHUORWUJXTTQO-MRXNPFEDSA-N	542.471	3.686	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C	224122650	FVSOHPIUBFXBJB-IBGZPJMESA-N	527.609	3.969	0	40	KHAB	
Cc1cccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1	224298564	RWXXSUZUSUTWLV-UHFFFAOYSA-N	592.139	3.823	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	224541281	OIPCOYZSLSAUFP-DEOSSOPVSA-N	517.692	3.702	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224627436	MMWKGORWHOBIIL-RUZDIDTESA-N	517.692	3.618	0	40	KHAB	
Cc1ccc(OCCNC(=O)c2ccc(CN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)c(C)c1	224818456	FVQFCQKSHZSKIU-UHFFFAOYSA-N	510.612	3.850	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	224995928	IKJWEXWGVAUABC-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225060234	MIOPZCSDSJUXPU-FQEVSTJZSA-N	538.110	3.881	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225163443	VZAFMLWFQSDCGL-QGZVFWFLSA-N	514.475	3.948	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225330143	AGVLXPJFARYDBV-HXUWFJFHSA-N	540.469	3.862	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225376678	UEZIWCMFONXJOE-RTBURBONSA-N	539.645	3.852	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225707893	HERQXOOXOXPSRV-FQEVSTJZSA-N	524.481	3.547	0	40	KHAB	
CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)ccc21	225866065	CNBITBBVAQOOBD-RUZDIDTESA-N	532.622	3.748	0	40	KHAB	
O=C(NCCSc1nc(-c2ccccc2)n[nH]1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1	226082992	WXYNPGODHNYKFT-KRWDZBQOSA-N	550.504	3.543	0	40	KHAB	
CCOc1ccc(CN(C[C@H]2CCCO2)[C@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2CCOC)cc1	229934226	PQFPGSLREJDIPC-LEAFIULHSA-N	546.672	3.893	0	40	KHAB	
CC[C@H](c1nnnn1Cc1ccc(OC)cc1)N(Cc1cc2cc3c(cc2nc1O)OCO3)C[C@H]1CCCO1	253500624	ZCWQRQJSRQGGSY-ISKFKSNPSA-N	532.601	3.845	0	40	KHAB	
NC(=O)CC1(COc2cccc(Cl)c2)CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1	257335872	YMGQOOHQMKEZAE-UHFFFAOYSA-N	506.930	3.964	0	40	KHAB	
Cc1cc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)ccc1Br	260789711	MNSTYVTXTKZIPK-LJQANCHMSA-N	550.519	4.000	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260815346	VVTLNNXUHNXTFW-OAQYLSRUSA-N	517.692	3.882	0	40	KHAB	
Cc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260904365	BNDABPZYJPKNPD-OAQYLSRUSA-N	505.656	3.870	0	40	KHAB	
O=C([C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CCN(c2ccccc2F)CC1	408532432	OOJPRJCDVCDFNK-INIZCTEOSA-N	500.423	3.882	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1	408600671	BVZRCCMPYSTBLB-GOSISDBHSA-N	513.582	3.756	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1	408618233	FECRQKRUQDURKB-MDWZMJQESA-N	533.694	3.786	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(C)cc4)CC3)cc2)c(OC)c1	408678367	GHCZDFAWSVLQBS-UHFFFAOYSA-N	587.720	3.994	0	40	KHAB	
CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Br)cc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408681378	JDEQUZVGCOYCDV-IAEISPRFSA-N	511.800	3.640	0	40	KHAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	408689477	RZGVVBJPQFCPNU-ATEVHTGXSA-N	530.964	3.723	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1C(=O)N1CCOCC1	408715017	WGBWEYAXYPCARJ-UHFFFAOYSA-N	561.707	3.791	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408768715	JYCNFEHTZBZACR-KIHONOKQSA-N	573.465	3.587	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408803898	UOEYOYYLOCSVRY-DNQIBQKISA-N	589.041	3.541	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(I)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408956817	ZREZNCYKXFAVRY-LYFUXTGPSA-N	610.857	3.683	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	408988897	SOLGDWTWSJCTRI-BMZLMQSUSA-N	628.703	3.895	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1	409032376	CXISLFDKKIMVEC-ZDGAQAAHSA-N	625.545	3.540	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034589	HPBCBPCJLNLKAU-XFOXHJFNSA-N	621.495	3.761	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NC[C@H]3CCCO3)c(=O)cc1[C@@H](NC(C)=O)CC2	524731956	QKGMURIJYRKTEM-PBXXJUDPSA-N	599.750	3.692	0	40	KHAB	biogenic
Cc1ncsc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](Cc2ccccc2)NC(=O)C1	643556873	RKCXSRPLZDSNKH-OAQYLSRUSA-N	541.073	3.877	0	40	KHAB	
CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)CN(C)Cc2ccccc2Cl)CCCCOC[C@@H](O)[C@H]1O	643586647	JEXIXEOVQBWYRV-NBWMWKMBSA-N	636.205	3.844	0	40	KHAB	
CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccccc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	1615159270	NASBLNUXYNIIMK-KYJUHHDHSA-N	614.743	3.509	0	40	KHAB	
C[C@H]1CN(C(=O)c2ccc3c(c2)Cc2cccc(c2)CN(C2CCOCC2)CCOCCO3)C[C@@H](C)O1	2037949547	XMOKBWLKHYNTPW-ZRZAMGCNSA-N	508.659	3.917	0	40	KHAB	
COc1ccc2cc(CN(Cc3ccccc3OC)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1	1372899	OVOZTGNIFAVMGG-UHFFFAOYSA-N	514.561	3.922	0	40	KHAB	
NS(=O)(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)s2)cc1	3328239	CKQYAWGKGULGFX-UHFFFAOYSA-N	540.446	3.646	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	6227183	YWJQDAMMNWFDRE-RJFKIUDMSA-N	530.602	3.674	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CCN(c2ccccc2F)CC1)OCO3	6445577	CTLVFHOUHLHSRU-SANMLTNESA-N	531.592	3.799	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2CCCOC)sc2c1CCC2	6599686	QEVROKGVZXJMAG-UHFFFAOYSA-N	501.630	3.891	0	40	KHAB	
CC(C)N(CCNC(=O)CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)Cc1ccco1	9831442	VDWDELBHRMPEGI-UHFFFAOYSA-N	530.604	3.784	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)c(OC)c1	13031938	YZRBFFMCFOWADP-AREMUKBSSA-N	518.618	3.866	0	40	KHAB	
NC1=NC(=O)[C@H](CC(=O)N(Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2F)S1	13511848	IBSDFTKSNCPRNA-UNMCSNQZSA-N	510.616	3.620	0	40	KHAB	
COc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1	20005548	ZMQAXLGAEHNZAH-FQEVSTJZSA-N	504.992	3.894	0	40	KHAB	
COC(CNc1nc(SC)nc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3)OC	20391213	WSFPRFNDUSRLDX-UHFFFAOYSA-N	505.666	3.680	0	40	KHAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C2CCC(C(C)(C)C)CC2)CC1	33000554	LBOHMCGDJYBNSK-UHFFFAOYSA-N	520.740	3.640	0	40	KHAB	
CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	38151092	BHLPWXUVEDLOMI-UHFFFAOYSA-N	532.972	3.652	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1	59886142	YERMEWROSPOTCY-UHFFFAOYSA-N	538.047	3.863	0	40	KHAB	
CCOC(=O)C1CCN(c2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccccc23)CC1	97987018	DHXOZJAADWMJSB-UHFFFAOYSA-N	544.431	3.652	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1cccc(OC)c1	100263160	BTQGEHNCWVKWAP-MGXIGDRJSA-N	556.640	3.961	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1OC	100309424	IQWURCLIFWKLDZ-HSZRJFAPSA-N	537.642	3.597	0	40	KHAB	
O=C1[C@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2	103517034	UQRYPVGZWLLCCE-NAFTXRTCSA-N	554.990	3.760	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	222418288	YCQWHAJVVGROJX-HSZRJFAPSA-N	567.708	3.988	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)[C@@H]4CCCN(S(=O)(=O)c5ccc(OC)c(OC)c5)C4)cc32)cc1	222572249	GGCVFDPQLQNHOF-JOCHJYFZSA-N	579.675	3.955	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222760992	NGJCTNPTBXWJID-SFHVURJKSA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222781603	YRUNVJIKVQITJL-JOCHJYFZSA-N	543.517	3.938	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223006560	CTBAKNYNJHJETF-OAHLLOKOSA-N	558.484	3.820	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223161484	MAXKPALHGVFOKD-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223241921	IFRBIXPZPKAOPO-MHZLTWQESA-N	567.708	3.554	0	40	KHAB	
CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223368514	KCNRVQVZEBAYGW-MUUNZHRXSA-N	586.110	3.646	0	40	KHAB	
COCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223442082	ISFSONJMTJYNLO-MUUNZHRXSA-N	555.672	3.510	0	40	KHAB	
COc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1	224234607	VASDJHAMBXCBGA-QHCPKHFHSA-N	502.976	3.500	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224326877	XRABWWDJNWQDGD-IBGZPJMESA-N	530.474	3.712	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224368444	ZVKOIIBGVOLHTL-FQEVSTJZSA-N	518.438	3.842	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224370622	FPJAWLPCIKFHFJ-GOSISDBHSA-N	518.438	3.842	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224421869	YFZNPCBZDZYWLH-FQEVSTJZSA-N	536.428	3.981	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224550352	VDPWBUNOPIBFMR-QHCPKHFHSA-N	533.691	3.584	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCCC1	224687408	ISSWYGIJDLLLDJ-FQEVSTJZSA-N	503.640	3.766	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224962570	AVTQZKVECVNLSZ-QFIPXVFZSA-N	529.703	3.944	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225228252	DTCRTWAMACMZTA-QZTJIDSGSA-N	556.498	3.995	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	225843966	FSIRSVJAFOCFSF-QHCPKHFHSA-N	512.971	3.672	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc2O1	226042752	QIXRTCIOXPNJMA-DEOSSOPVSA-N	514.644	3.902	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc(OC)c(OC)c5)CC4)cc32)cc1	226074360	DOQSPRUDWROJTE-UHFFFAOYSA-N	579.675	3.955	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)CC2)cc1Cl	226080060	HBSWYTGOKVALBG-HHHXNRCGSA-N	584.094	3.860	0	40	KHAB	
O=C(COc1ccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1)Nc1cccc(C(F)(F)F)c1	256055272	ACMGJRXRRKCGER-NDENLUEZSA-N	523.496	3.797	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21)Cc1ccc(Cl)c(Cl)c1	260743081	NPGXQSVJJZOIBF-XMMPIXPASA-N	562.475	3.866	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Br)c1OCc1cccc(C)c1	408547877	AMBLHMABWGAFOP-VCHYOVAHSA-N	503.349	3.801	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1OC	408627437	MKORZNYNXYGHEG-UHFFFAOYSA-N	590.496	3.844	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)Nc1ccccc1C(F)(F)F	408650056	AIAJVBFPYZDHQM-FQEVSTJZSA-N	539.510	3.899	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1ccc(Cl)cc1Cl	408655212	LMYIHRIIQRHRQW-SNVBAGLBSA-N	519.168	3.975	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)c2)cc1	408675048	QAILGNOVEJQGDA-UHFFFAOYSA-N	513.591	3.671	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1	408677160	AQGFPGBBMKQUNR-INIZCTEOSA-N	523.633	3.727	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)cc2)cc1	408691293	ZGBNIKGUQQSMQR-ILJKJKDTSA-N	516.550	3.751	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408843207	RYUKIQBVUKSJCY-GSOQPGDSSA-N	526.998	3.579	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	408985534	MRKPMBSUUPFCGL-AOLPSBPOSA-N	615.502	3.511	0	40	KHAB	
COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(CC(=O)N5CCCC5)c5ccccc45)c(=O)n32)c1	409162260	ZCNLJNXZQQVZHE-XKNCUGLGSA-N	628.751	3.781	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(Br)c1O	409203573	XOIDQOQJMMTHMO-CPNJWEJPSA-N	532.416	3.548	0	40	KHAB	
CCc1ccc(NC(=O)COc2c(I)cc(C(=S)N3CCOCC3)cc2OC)cc1	409265089	NPHOIPADPFQAQI-UHFFFAOYSA-N	540.423	3.887	0	40	KHAB	
O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	409347590	QKYNSDRCCPWZAH-UHFFFAOYSA-N	528.030	3.586	0	40	KHAB	
COCc1cccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)c1	643559018	JBWSSELPSMSCIU-QHCPKHFHSA-N	516.038	3.672	0	40	KHAB	
COc1ccc(CN2CCC3(CCOc4cc(-c5ccc(F)cc5F)ccc4S(=O)(=O)N4C[C@H](O)C[C@H]4C(=O)N3)CC2)cc1	1548890467	PYERIWGXWHPMMJ-YWEHKCAJSA-N	627.710	3.698	0	40	KHAB	
CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CN(C(=O)c3ccccc3C(F)(F)F)CCO2)CC1	2037905378	UDNSGQLRWRDLPE-RUZDIDTESA-N	539.982	3.813	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1	1341865	LEDGFAJKWVVLAN-IADCTJSHSA-N	541.608	3.534	0	40	KHAB	
C[C@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O	2134701	NACMXIVJYCAUIP-LAJNKCICSA-N	510.930	3.701	0	40	KHAB	biogenic
CCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CC(=O)Nc5ccccc5)c5ccccc54)c(=O)n3n2)cc1	2334995	ZKURWCYIKCCAMZ-IZHYLOQSSA-N	537.601	3.510	0	40	KHAB	
O=C(COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)c1ccc(Br)cc1	4157446	GKANYFALVRAENL-WBUJOAAGSA-N	639.543	3.776	0	40	KHAB	
CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)c5ccc(C(F)(F)F)cc5)CO[C@H]34)n2)cc1	5399347	ZCJPHAKIVBGLAP-MYDTUXCISA-N	513.520	3.605	0	40	KHAB	biogenic,in-vitro
COc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)Nc2ccc(NC(C)=O)cc2)cc1	6073796	GQNJPIHADDOBJK-UHFFFAOYSA-N	531.598	3.677	0	40	KHAB	
COc1ccc(CN(CC(=O)NC2CCCCC2)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)cc1	6973474	MQAOCWSCCJNNIG-UHFFFAOYSA-N	527.691	3.888	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(Cl)cc2)cc1	6973876	QNIXTFGERSYOBD-NRFANRHFSA-N	528.034	3.933	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1	10301134	APNCBEPQCXWNJQ-UHFFFAOYSA-N	523.655	3.865	0	40	KHAB	
Cc1ccc(C)c(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)cc3)c(=O)[nH]2)c1	12140420	OTXOLHPINWPJGF-UHFFFAOYSA-N	502.394	3.715	0	40	KHAB	
O=C(OCCN1C(=O)[C@H]2[C@H](C1=O)C13c4ccccc4C21c1ccccc13)c1ccccc1Br	12560689	XLFQHNPFVBBOCJ-AZZUFQGZSA-N	500.348	3.820	0	40	KHAB	
COc1ccc([C@@H]2C[C@@H](CN(N(C)c3ncc(C(F)(F)F)cc3Cl)S(C)(=O)=O)ON2C)cc1	12949888	ODOCRHWNAJGZMM-WMZOPIPTSA-N	508.950	3.752	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(C)cc1)Cc1cc2cc(OCC)ccc2[nH]c1=O	13494867	HEIUOWUTJCKTIJ-RUZDIDTESA-N	518.618	3.938	0	40	KHAB	
CCCOC(=O)CNc1nn([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=S)[nH]c1=O	79183251	RVVDXQKCGASQPS-IXMKEJRMSA-N	688.715	3.872	0	40	KHAB	
O=c1c(Br)c(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cnn1-c1ccccc1	100383745	NRIZEEVFLPOHKQ-UHFFFAOYSA-N	525.428	3.659	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1CCc1ccccc1)[C@@H]([C@H](O)c1ccc(Cl)cc1)N[C@@]21C(=O)Nc2ccc(Cl)cc21	103517960	ZVRKSGWNODBANZ-SHHGKLNCSA-N	536.415	3.690	0	40	KHAB	
O=C(COC(=O)CSc1ccc2ccccc2c1Br)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	150481275	VRNZFQPSUCASEV-UHFFFAOYSA-N	664.600	3.734	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(I)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	164854221	PNWGRCBOVWYPAP-GANRHZMWSA-N	629.270	3.767	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCc1ccc(F)cc1	214687845	PWWHIWXFKJTGBU-UDWIEESQSA-N	520.966	3.962	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	222608161	WDFLEKHGOXRBBQ-HXUWFJFHSA-N	527.618	3.501	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222651594	RXRIEEPTWUGIGU-VWLOTQADSA-N	568.095	3.897	0	40	KHAB	
C[C@H](C(=O)NCc1ccccc1Cl)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222706112	ZUFJLQXNSRVJAX-OAQYLSRUSA-N	528.074	3.835	0	40	KHAB	
CCOCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222942912	CHUHXLMXVMXSHB-JOCHJYFZSA-N	601.697	3.974	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223149520	JHKZKDTZPUEBIA-SSEXGKCCSA-N	611.736	3.638	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223219059	VBDXNVAJOWQJLT-DEOSSOPVSA-N	575.634	3.731	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223341180	BTKHWVNKXFYRQE-HXUWFJFHSA-N	538.066	3.557	0	40	KHAB	
COc1cccc(OCCNC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)c1	223520630	ZWWHOBLQPJBRHN-UHFFFAOYSA-N	504.992	3.748	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	223532932	HDFOTENCJXALGZ-HXUWFJFHSA-N	508.084	3.791	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223794949	ZNABVGGSFQLCOY-LJQANCHMSA-N	575.634	3.731	0	40	KHAB	
O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224360154	HOHFZONKZOIPSZ-UHFFFAOYSA-N	592.139	3.905	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224452199	HTSRTINBNDPIAG-FQEVSTJZSA-N	518.438	3.842	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224457862	YYGUBETYWWWBJS-IBGZPJMESA-N	530.474	3.712	0	40	KHAB	
Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)ccc1NS(C)(=O)=O	225450379	UHUSITUERVTHKZ-WUMKDDEVSA-N	511.673	3.919	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	225535892	DQKIWPNUCMNYEE-MHZLTWQESA-N	521.683	3.710	0	40	KHAB	
CCOc1ccc(-c2noc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc1	225557036	IBTVQHHHGNSRSG-QGZVFWFLSA-N	504.996	3.506	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225710542	UEVBMNYDWLBHNB-JOCHJYFZSA-N	538.508	3.856	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@@H](Cc1ccccc1)C(=O)NCC(C)C	225753861	XGPYAHOQIOBBPB-SANMLTNESA-N	547.677	3.552	0	40	KHAB	
CC(=O)N1CCC(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)CC2)CC1	257287642	PQXIIVPNXUNDBV-UHFFFAOYSA-N	504.071	3.989	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1Br)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1	260749038	CKZPFEQHPHPFPG-LJQANCHMSA-N	550.519	4.000	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)N(C)C)c1	260773199	IKRMMLNRCBOQLJ-OAQYLSRUSA-N	532.682	3.531	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(C)c1	260804387	RLNKZORJXJOVQH-HXUWFJFHSA-N	503.640	3.685	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260858291	MZYJUFXKDQLZFZ-AREMUKBSSA-N	523.655	3.834	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2Cl)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1	260860722	SAVYZRHAYVDVNV-HSZRJFAPSA-N	524.083	3.838	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1	260956304	VIGWSDCFUMUBSW-OAQYLSRUSA-N	581.577	3.868	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)c(C)c3)CC2=O)cc1	408660817	LOPWHNOZFNRXKL-CCHZGACCSA-N	512.562	3.520	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1	408678243	HQSKAEMBJQSCES-UHFFFAOYSA-N	557.694	3.985	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c2)no1	408682669	LEAKKEVFOWTCKR-XQOSCOKLSA-N	533.540	4.175	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccccc1OCC	408739653	YLAHYGQUDDDAET-YOURIZNBSA-N	526.998	3.579	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408764900	AKMYKIYTBDSJPR-OFHGOEMBSA-N	561.429	3.717	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409083232	VBIJKWAVHDDNJZ-SPVXFMEISA-N	633.517	3.691	0	40	KHAB	
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1	409172741	HTCPURKRZAVAIJ-UHFFFAOYSA-N	526.011	3.993	0	40	KHAB	
CS(=O)(=O)CC[C@H](C(=O)O[C@@H](C(=O)c1ccc(Cl)cc1)c1ccccc1)N1C(=O)c2ccccc2C1=O	409182378	KMRVJFFDRWVBGH-ISKFKSNPSA-N	539.993	3.907	0	40	KHAB	
CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(-c3ccccc3)cc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643550778	IKRPBYWXVBWAIU-ACHIHNKUSA-N	634.733	3.616	0	40	KHAB	
CC(C)(C)CC(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3	1615107199	MPRNLYNKVVEDRQ-DSNGMDLFSA-N	509.691	3.630	0	40	KHAB	
Cc1onc(C(C)C)c1C(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3	2037884976	MZQSDBMGXBRWKE-UODIDJSMSA-N	562.711	3.928	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)o1	886212	WOLGCAMJSJPHPX-AREMUKBSSA-N	546.584	3.701	0	40	KHAB	
CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1cc(Br)c(Br)s1	3426129	BIGDIHPGZOJPAY-UHFFFAOYSA-N	508.163	3.666	0	40	KHAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	6195210	VVBFHQFDUNXJQK-UHFFFAOYSA-N	540.619	3.929	0	40	KHAB	
COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC(=O)c2cccc(N)c2)[C@@H]1OC	8615075	FRSQLYLPCVXIIP-HFYJIWKVSA-N	533.625	3.728	0	40	KHAB	
CC[C@@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)CNCCCn1ccnc1	12558551	XPIBPADBURGDKU-FQRUVTKNSA-N	505.619	3.538	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1	14186337	PYXKWXPDDQEIGB-INJUALFYSA-N	509.603	3.767	0	40	KHAB	
COc1cc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)ccc1OCC(=O)N1CCOCC1	19333474	QSGIOPZFARXPHU-UHFFFAOYSA-N	501.627	3.949	0	40	KHAB	
COC(=O)CN(CC(=O)Nc1ccc(C)cc1Br)CC(=O)Nc1ccc(C)cc1Br	53387485	ZETWALWYYRHHJV-UHFFFAOYSA-N	541.240	3.881	0	40	KHAB	
O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)N1CCOCC1	59652022	KKPHFQKZVCCUMV-UHFFFAOYSA-N	558.454	3.756	0	40	KHAB	
O=C(Nc1ccc(I)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1	59834283	RCTHLOWCSGXUKH-HXUWFJFHSA-N	524.355	3.959	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	60017890	OIONOIHPYIIXQV-HXUWFJFHSA-N	548.712	3.557	0	40	KHAB	
COc1ccc(CCN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1OC	100284400	CTLLGCLPHPEGBN-VWLOTQADSA-N	583.686	3.856	0	40	KHAB	
CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]1[C@@H]1C[C@@H]2[C@H]2C(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C(=O)[C@@H]21	101175252	PQHQDFWODJHZDU-RZRDZNJRSA-N	537.585	3.713	0	40	KHAB	
CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCCC(c1ccccc1)c1ccccc1	102777847	HPYSZJFQLYZFNZ-LJAQVGFWSA-N	563.720	3.800	0	40	KHAB	
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)cc1S(=O)(=O)N1CCCC[C@@H]1C	103038236	VJVAQHDVSLTFLC-PMACEKPBSA-N	549.715	3.931	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OC)cc3C)c2=O)=N1	103828195	MOEVRTKFPFIDTC-LMSRTUJASA-N	536.650	3.913	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222499403	HLODKECXJHBOLG-RUZDIDTESA-N	517.692	3.882	0	40	KHAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc(OC)c1OC	222675925	XCFVTGYUSRXTRN-UHFFFAOYSA-N	500.573	3.551	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	222932548	AARKCCNEIQLXJB-XMMPIXPASA-N	511.619	3.883	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223338791	GVZNKDJOCIZDNB-OAQYLSRUSA-N	512.047	3.967	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223554668	KRHRZUOZBBNJSQ-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223748817	ZQTKCXYNWAVRFN-HHHXNRCGSA-N	567.708	3.554	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223842459	SPVWPNNYQDSDJX-SFHVURJKSA-N	552.093	3.599	0	40	KHAB	
Cc1ccc(Cl)cc1N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O	224381735	FPOQGOILMIMKJT-UHFFFAOYSA-N	572.149	3.564	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224550021	JKPSWCRJCXFNGX-HSZRJFAPSA-N	517.692	3.821	0	40	KHAB	
CC[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224747170	MYQOMADHKJQWGB-JOCHJYFZSA-N	514.475	3.687	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c2ccccc2O1	226016702	BPKPGKLDQOUGHJ-QHCPKHFHSA-N	559.438	3.607	0	40	KHAB	
CC(=O)OC[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@H]3C[C@]1(OC3(C)C)[C@H](C)CC[C@H]2OC(C)=O	253399245	IQDZWOJJMIPGTJ-PSNAHBFLSA-N	516.587	3.622	0	40	KHAB	biogenic,in-vitro
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	260905148	WKZBXHQUEGEOGV-MUUNZHRXSA-N	549.693	3.820	0	40	KHAB	
Cc1ccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC[C@H]2CCCO2)cc1Cl	408578107	TYLRFOFXIGQHGP-QGZVFWFLSA-N	533.810	3.983	0	40	KHAB	
COC(=O)c1cc(NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc(C(=O)OC)c1	408581844	ARSUCTNILJDUAO-UHFFFAOYSA-N	510.568	3.940	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1	408593825	NPWLHOCLQRKKNW-QHCPKHFHSA-N	558.498	3.696	0	40	KHAB	
Cc1c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)ccc(Br)c1Cl	408656683	NZORUDMAISLYPZ-CYBMUJFWSA-N	587.652	3.849	0	40	KHAB	
COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)c1	408659727	MTPVDLAUSWTQFT-CYBMUJFWSA-N	525.783	3.963	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)CC1	409058217	JJQOVTYQZOFQAD-UHFFFAOYSA-N	528.458	3.793	0	40	KHAB	
CCOc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OC(C)C	409090363	PETBSYMCWZBATO-UHFFFAOYSA-N	569.105	3.651	0	40	KHAB	
COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)cc1OC	3308758	BFWAIDZPYURYHS-UHFFFAOYSA-N	504.539	3.858	0	40	KHAB	
COc1ccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccc(C)cc5)c5ccccc54)c(=O)n3n2)cc1OC	3637496	WDMWEEJLKIEUAJ-VHXPQNKSSA-N	510.575	3.608	0	40	KHAB	
CCOC(=O)c1cc(O)cc(=O)n1[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	4964064	FVWZLJLVMJAHEZ-XQVPNCLKSA-N	627.602	3.936	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCCc4ccccc4)C(=O)N23)c1	8673608	QDQAKKNJFPQWNU-XMMPIXPASA-N	571.659	3.783	0	40	KHAB	
CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(OC)c3)cc2Cl)CC1	8897239	VWOTXBMLRWNXTL-UHFFFAOYSA-N	505.040	3.933	0	40	KHAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(OC)ccc21	9279837	HJWHIXCMUZOULE-IZHYLOQSSA-N	503.646	3.664	0	40	KHAB	
CCCCCCc1c(C)c2ccc(OCC(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)cc2oc1=O	11867035	FJBHSKLJPWEHOK-PBBNMVCDSA-N	512.647	3.873	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1	12481574	URIGAOALNOOUCT-LVXARBLLSA-N	503.628	3.867	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C)cc1S(=O)(=O)N1CCCCC1	12636848	NZGDCFQSIXOHSX-UHFFFAOYSA-N	519.624	3.535	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)o1	12703815	YZYURWLEXNBFJG-QPPBQGQZSA-N	527.025	3.703	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3cccs3)n2)cc1	12704169	BKWUJEGBSYWXPB-QPPBQGQZSA-N	508.648	3.518	0	40	KHAB	
CC[C@@H](C)N(C(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1	13129732	ZFIJQDVCHTXEGS-MJGOQNOKSA-N	502.637	3.980	0	40	KHAB	
O=C(CSc1ncnc2c(-c3ccccc3)nsc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1	13561708	RTPJUVFHPJQBRW-UHFFFAOYSA-N	505.625	3.919	0	40	KHAB	
CCN(c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1)S(=O)(=O)c1ccc(C)cc1	13585389	WSXSCQBSWPGBDL-UHFFFAOYSA-N	507.656	3.933	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)COc2ccc(C)cc2)cc1	26688743	UIHLBFVSJZOHNP-XMMPIXPASA-N	501.539	3.933	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	33937167	RMLBWUALLZSQPH-NQIIRXRSSA-N	508.604	3.637	0	40	KHAB	
CCOc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)ccc1O	38145921	VCRWTQYKKQLCRK-AYWVHJORSA-N	586.649	3.564	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C/c3cccc(OC)c3)c2=O)=N1	58961481	HQJOMXHCMQYPQJ-XSZPGNIMSA-N	522.623	3.604	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC	59929450	NNPJGRJMXMTHBR-DEOSSOPVSA-N	577.625	3.961	0	40	KHAB	
CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CCCCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1	97940320	DJJOSAOGAPJTPX-UHFFFAOYSA-N	566.746	3.978	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1	97946270	BWNYMIWJAVTGHJ-LMSRTUJASA-N	550.633	3.521	0	40	KHAB	
COc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)C2=O)cc1	97980275	XUBOYQKTRFEUMD-NKFKGCMQSA-N	543.667	3.726	0	40	KHAB	
Cc1nc(-c2coc3cc(OCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)ccc3c2=O)cs1	98036546	OAJROMWWXSUTBD-NRFANRHFSA-N	503.536	3.897	0	40	KHAB	
CC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(Br)(Br)[C@H]2S1(=O)=O	100027267	SHJHKUIJGZAZQV-QFBILLFUSA-N	557.260	3.549	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](c2ccc(C)o2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1	100324794	BHMAWUXCUFKXIA-JOCHJYFZSA-N	537.573	3.578	0	40	KHAB	
COc1ccc([C@H]2c3sc(=S)n(C)c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100912511	IQSDPJSZTKVEHJ-PBIFMTAESA-N	516.666	3.773	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OC(C)=O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	163662961	YOZAIQZVTUOEBV-YVLHRROSSA-N	774.371	3.950	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(Br)c(Br)c1O	205855349	DJKCJBJLCIHFFA-YRNVUSSQSA-N	520.199	3.585	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	222372723	FSOQLYKQROKKCK-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	222407245	JYDPPJHLVUMEOQ-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222409491	MYJAITDTEUXNMM-QFIPXVFZSA-N	553.681	3.679	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	222496458	KCSILGNRGXKNKO-GOSISDBHSA-N	518.010	3.838	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222508274	ANRPEZADSUVGAJ-ZDUSSCGKSA-N	540.391	3.942	0	40	KHAB	
Cc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1	222531663	UTDSTPLLVBTUFO-AREMUKBSSA-N	547.677	3.552	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222746753	XZLGZUVONVTKBO-MRXNPFEDSA-N	500.448	3.540	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCc1cccnc1)Cc1ccccc1	223011705	MFFVLEWFLXHBMB-PMERELPUSA-N	570.715	3.800	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223214865	ZYVLERWKSWECIW-RUZDIDTESA-N	527.618	3.583	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223297539	FMBXMXABYFVLLM-FQEVSTJZSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223437810	VKNRNGDRNRTJDD-SANMLTNESA-N	583.682	3.877	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223705119	GDUJSDSAUZXOFG-DEOSSOPVSA-N	530.735	3.681	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223868118	NAKGREFPLSXTMF-QGZVFWFLSA-N	542.471	3.606	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	224061099	IERTVPUWUUJJTG-QHCPKHFHSA-N	537.682	3.795	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224075038	DWZMUIYDHFFMSD-GOSISDBHSA-N	509.619	3.843	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	224098508	WFVUVYJQKNTHAM-SANMLTNESA-N	523.655	3.834	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224715999	BOGNLMWIJKFFBQ-QHCPKHFHSA-N	524.083	3.694	0	40	KHAB	
CCOc1ccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1CN(C)S(=O)(=O)c1ccccc1	224818448	HHVPCESIJJQPLW-UHFFFAOYSA-N	542.610	3.962	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225027609	QXHQVMYOMYFRBH-JOCHJYFZSA-N	581.691	3.605	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225556259	XGQOBXVSIOXGAO-VWLOTQADSA-N	572.525	3.910	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225574932	ZZFZTOMEWBAEFT-XUZZJYLKSA-N	545.702	3.644	0	40	KHAB	
Cc1ccccc1S(=O)(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1	257281928	ORNOUWPVCPXOAJ-AREMUKBSSA-N	520.095	3.662	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1	260740154	LPUYSZLJIRQWFP-OUTSHDOLSA-N	577.703	3.639	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3nnc(SC(C)C)s3)Oc3cc(C)ccc32)cc1	260811071	NBPGCZLVPDCQDU-LJQANCHMSA-N	520.658	3.951	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC)S(=O)(=O)c1ccc(C)cc1	260863027	UUOOHQXVKXNIBK-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260925814	HAZZSOXQQPCJKH-QPPBQGQZSA-N	545.702	3.992	0	40	KHAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc(C(=O)OC)c1	408585267	YHZNEHVYZCUSII-UHFFFAOYSA-N	526.567	3.695	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2OC)cc(C(=O)OC)c1	408623488	RIOKNJLZRUKUHI-UHFFFAOYSA-N	561.012	3.751	0	40	KHAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704762	SLAXSVKMZNNOPW-MRXNPFEDSA-N	610.508	3.814	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1C(=O)N1CCC(C)CC1	408706420	PPNNCDZEEWZNGJ-UHFFFAOYSA-N	549.715	3.933	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408822001	AYCADHJTPHSJFE-QYAMMSNYSA-N	662.502	3.573	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\[C@H]4C(=O)N(c5ccccc5)N=C4C)c(=O)n32)cc1	409024809	XDKYNYCSFMZLDP-HAUKGQKCSA-N	558.660	3.576	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cc(OC)c(OCC)cc1Br)C(C(=O)OCC)=C(C)N=2	409083782	VRCDGKIDDUONQA-JEYMYLTASA-N	659.555	3.910	0	40	KHAB	
COc1ccc(CCNC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)cc1	409174161	SOYFYSHMPKISPT-UHFFFAOYSA-N	550.418	3.854	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OC(C)(C)C	409336317	NKBQGPDNPLOWQE-QMTHXVAHSA-N	588.224	3.952	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2C)c(C)c1	409411640	YIPMONKAHIGQSE-UHFFFAOYSA-N	543.667	3.686	0	40	KHAB	
Cc1ccc(F)c(NC(=O)CN2CC[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)c1	2037879466	YCVSKJFMPQSOIK-BOSLPAGOSA-N	576.713	3.754	0	40	KHAB	
COc1ccc(C(=O)N/C(=C/c2ccc(Br)cc2)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC	729280	NXKFSAOMUHWMEY-DEDYPNTBSA-N	560.426	3.523	0	40	KHAB	
COC(=O)c1ccc([C@@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)[C@@H]2COc3ccccc3O2)cc1	931121	JCZSLVXYYHCSJX-NPAAKHOSSA-N	536.625	3.811	0	40	KHAB	
O=C1Nc2ccc(Br)cc2[C@](O)(C(=O)NCCCN2CCCC2)N1c1ccc(Cl)cc1	3619964	LCTCHKSDXKWKMA-QFIPXVFZSA-N	507.816	3.902	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	6227310	GZHVNCQXZHEMQH-JYXZFHPPSA-N	544.629	3.977	0	40	KHAB	
O=C(OC[C@@H]1O[C@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1F)c1ccccc1	8686149	ACYQQEYVOTUDSR-QTUQLSJVSA-N	581.560	3.767	0	40	KHAB	
COc1ccc(NC(=O)C(C)(C)N(Cc2cccnc2)C(=O)CN2C[C@@H](c3ccccc3)NC2=S)c(OC)c1	8695877	XIVLTSGXSXTGKP-DEOSSOPVSA-N	547.681	3.776	0	40	KHAB	
O=C(c1ccco1)N1CCN(C(=O)c2cc3cc(Br)cc(Br)c3oc2=O)CC1	10272023	MGWRJJXOWIRMQC-UHFFFAOYSA-N	510.138	3.509	0	40	KHAB	
CN(C)[C@H](CNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)c1ccccc1	13003006	ZXSTYWQKRFNYIV-SIKLNZKXSA-N	501.052	3.740	0	40	KHAB	
COc1ccc(NC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCCCC1	13131956	IULNVXMUPJZFTH-OAQYLSRUSA-N	513.616	3.519	0	40	KHAB	
O=C(NCc1ccco1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	20112079	DACVXPRNHVARKY-QFIPXVFZSA-N	509.628	3.823	0	40	KHAB	
CCN1C(=O)/C(=C\c2cnn(C)c2C)N=C1SCC(=O)Nc1sc2c(c1C(=O)OC)CCCCC2	22840240	WVFLIUCUWLDBMK-GZTJUZNOSA-N	515.661	3.776	0	40	KHAB	
CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1cc(Br)ccc1N1CCN(CCO)C[C@@H]12	25184832	WYIVSGKTNNUPOE-FYYLOGMGSA-N	503.828	3.551	0	40	KHAB	
Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c(Br)c1	38535711	KXGSEDAILWXFFD-UHFFFAOYSA-N	505.394	3.983	0	40	KHAB	
CCOc1ccc(-n2c(SCC(=O)NCc3ccc(C(F)(F)F)cc3)nc3[nH]ncc3c2=O)cc1	67197250	IOEYIHKYEFEFQW-UHFFFAOYSA-N	503.506	3.935	0	40	KHAB	
Cc1ccc(C)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)N2CCc3ccccc32)c1	97985153	GWOAEPJXKBODEB-UHFFFAOYSA-N	604.758	3.746	0	40	KHAB	
COc1ccc(OC)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)Nc2cc(C)ccc2C)c1	97985186	BVVSMVZGYZRLTP-UHFFFAOYSA-N	680.809	3.583	0	40	KHAB	
O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1	100292859	RLCSPQZESIFIHI-HKBQPEDESA-N	616.744	3.676	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cc(OC)c(OC)c(OC)c1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	100355670	PEEAVRXOWKLTDB-FQRUVTKNSA-N	553.660	3.511	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(=O)(=O)N(C)C)cc3)cc2)cc1Cl	113516287	FIIQHSIQXKLKCA-UHFFFAOYSA-N	537.063	3.944	0	40	KHAB	
O=C(CSc1ncccc1C(=O)OCC(=O)c1ccc2c(c1)OCO2)Nc1ccc(C(F)(F)F)cn1	215711878	BKJQDIIMNDHTOR-UHFFFAOYSA-N	519.457	3.995	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222723775	BBXWIJDJGPSRRD-MRXNPFEDSA-N	500.448	3.557	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c1	222859866	ABRANHPQCSZZNJ-LJQANCHMSA-N	515.657	3.514	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	222885136	BYXUPUKTDCTLDW-MHZLTWQESA-N	535.666	3.760	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223041726	KBCPHGUUCITBLL-RUZDIDTESA-N	551.665	3.515	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	223076602	SXWBZQWGLMCFQP-LJQANCHMSA-N	538.508	3.857	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2nnc(SC(C)C)s2)S(=O)(=O)c2ccccc2)cc1OC	223493717	SFOMRWKIWVYCLS-UHFFFAOYSA-N	508.647	3.890	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223682481	YOPZLFYLAOPBQY-QFQXNSOFSA-N	583.682	3.875	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224393265	XZTMNOHVMGZSIM-XMMPIXPASA-N	598.519	3.760	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224434131	NGWBWBSZKHBHGL-IBGZPJMESA-N	524.083	3.613	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224504017	YTBWAXLIEBFTTA-FQEVSTJZSA-N	558.484	3.822	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)[C@H](Cc1ccccc1)C(=O)NC(C)C	224786816	FPMKJMQWBHZGIP-KWXIBIRDSA-N	515.654	3.801	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224964004	VMRFSHXLICJJHY-INIZCTEOSA-N	542.485	3.906	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225256109	GDMHMYBGBLTEOS-SFHVURJKSA-N	571.513	3.535	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225276232	LBPXNSNVXNYPNK-HZPDHXFCSA-N	540.469	3.860	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225341594	RESNBDDENKBQDL-VWLOTQADSA-N	551.656	3.996	0	40	KHAB	
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1CCCN1CCOCC1	225501869	FISUCTYZTAJELC-NSOVKSMOSA-N	532.714	3.833	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225579752	NJJMSCGINNHRCL-NZQKXSOJSA-N	513.660	3.642	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225678238	FUBMZXQMIKRELO-FQEVSTJZSA-N	503.665	3.527	0	40	KHAB	
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]2C1	253480979	CFAJIMXUZRPYDP-FCZHOOTCSA-N	634.807	3.732	0	40	KHAB	biogenic,in-vitro
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	260943897	IZPDYXDRJBLPCU-NZQKXSOJSA-N	533.691	3.582	0	40	KHAB	
O=C([C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CCN(c2ccc(F)cc2)CC1	408533928	RJRVMQDERWURGY-MRXNPFEDSA-N	500.423	3.882	0	40	KHAB	
COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c(C)c2)CC1=O	408650763	BPIUVWLTLSMIBI-KDCVRYNTSA-N	512.562	3.520	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408755037	XVWHRSAZCUWTJX-ZMUHTPIZSA-N	563.857	3.841	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OC)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408821779	ARAZILGZSMGUDV-LJJBLSSYSA-N	513.015	3.859	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccc(-c5cccc(C(=O)OC)c5)o4)c(=O)n32)cc1OCC	408956133	YTKTWWCCTHKLGO-WYRUCBEGSA-N	588.638	3.862	0	40	KHAB	
CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)c4ccccc34)c(=O)n21	409016001	QEQOVYXMWQSZTD-IAOUMNOZSA-N	588.682	3.994	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1	409168526	MAGPBSHYNHXIMP-QEYQTOMISA-N	577.728	3.521	0	40	KHAB	
COCCCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C1=O	409246789	DNBFLJRLVWWSBN-KPKJPENVSA-N	556.172	3.590	0	40	KHAB	
Cc1cccc(C)c1NC(=O)CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1	922918	PISQDHMSLRGHJN-QHCPKHFHSA-N	563.742	3.532	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1	1341860	LEDGFAJKWVVLAN-BTYSJIOQSA-N	541.608	3.534	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O	1374410	AXVGOLATPWLUBN-UPVQGACJSA-N	532.601	3.584	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1cccc(OC)c1OC	2125739	ZXDWMRMETRFEQU-FGSNJIQSSA-N	542.613	3.658	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CN(CCc3ccc(OC)c(OC)c3)c3nc4ccccc4nc32)cc1	2448727	WHIXTQMFVTVVHM-UHFFFAOYSA-N	506.584	3.871	0	40	KHAB	
COC(=O)c1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)cc4)c(=O)n32)cc1	2680779	BVJRJQZCCUEOLY-MGSPXPDISA-N	504.608	3.529	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)cc1	3314652	URFTYMFPBRCTNU-UHFFFAOYSA-N	540.692	3.763	0	40	KHAB	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2C=CC3(c3ccccc3)[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]23)cc1	6973760	KAOMPRBGVYBHHH-QUOOGKKBSA-N	534.568	3.753	0	40	KHAB	
COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(Br)c(C)c4)n3N)[nH]n2)cc1	9187146	AIZQKWFEAJBVNR-UHFFFAOYSA-N	514.409	3.859	0	40	KHAB	
COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)o2)c1	9412884	JDZYURBKWLPECS-HOTGVXAUSA-N	500.577	3.673	0	40	KHAB	
Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2F)c1	12483374	XBRJUQHEEGCSAF-IADCTJSHSA-N	529.616	3.987	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1C	12483708	MXXZFTMXITWQHZ-BTYSJIOQSA-N	527.625	3.814	0	40	KHAB	
Cc1ccccc1[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	12483819	HPTULHUKQGCENN-FQRUVTKNSA-N	503.628	3.867	0	40	KHAB	
COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)CN2CCN(C(C)=O)CC2)[C@@H]3c2ccc(OC)cc2)cc1	12643542	WEXUYLAVZMJNTA-JIYUWXFHSA-N	516.642	3.991	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)c1N	12705609	WWEPWBVJPVLITQ-LJQANCHMSA-N	501.609	3.862	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2)cc1OC	17376694	XPXVUFTVLLXKDY-HFZDXXHNSA-N	537.638	3.565	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	19826102	UOFLVRSBTQLCPM-MHZLTWQESA-N	509.589	3.922	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(OC)cc3[nH]c2=O)N2CCc3ccccc3C2)cc1	20080154	QFRGETOCGUPILA-HHHXNRCGSA-N	508.582	3.728	0	40	KHAB	
CC[C@@H]1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	44901617	WODDVLUPYJVPTE-JOCHJYFZSA-N	514.530	3.762	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2cccc(C)c2)cc1OC	100414332	MUABMCZHXWGGHA-CUNXSJBXSA-N	551.665	3.873	0	40	KHAB	
CC(C)C(=O)OCC(=O)Nc1c(I)cc(I)cc1I	101683246	AUSXLXYZNFXEKB-UHFFFAOYSA-N	598.944	3.638	0	40	KHAB	
O=C(c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	102892220	PSVWPHZTRNZCKJ-AREMUKBSSA-N	555.647	3.970	0	40	KHAB	
Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1S(=O)(=O)N1CCCCCC1	103049286	YTDNTOGXAYJBND-SFTDATJTSA-N	549.715	3.610	0	40	KHAB	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1	169716658	OGWKCGZFUXNPDA-WWYNWVTFSA-N	824.972	3.518	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222462483	BSKSBRYNLPZWLF-VWLOTQADSA-N	574.099	3.509	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	222509289	QUNOXTLPQDRVGD-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222703257	XWGWXJKLCYJHGT-INIZCTEOSA-N	500.448	3.540	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	223105748	NYROWCCGQGTSFC-SJLPKXTDSA-N	512.047	3.886	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)[C@H](Cc2ccccc2)C(=O)NCCO)cc1	223229025	DIUJRSFXUJDCRL-WJOKGBTCSA-N	635.714	3.763	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	223256293	IBWGOOCMMGBARS-SFHVURJKSA-N	512.047	3.887	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223527504	GNSYOWDYRSAFRR-FQEVSTJZSA-N	557.644	3.592	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223625055	HACCRRRBARXQRV-HSZRJFAPSA-N	533.691	3.502	0	40	KHAB	
CN(c1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)cc1)S(=O)(=O)c1ccc(Cl)cc1	224722495	NZCAYVBHDAYSII-UHFFFAOYSA-N	514.047	3.927	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224750776	JOPZPIDUKDLWCX-DEOSSOPVSA-N	505.656	3.788	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1ccc(Br)c(Cl)c1	224868873	ITZKTYUZQRPNMM-UHFFFAOYSA-N	503.846	3.982	0	40	KHAB	
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)s2)cc1	224941792	MOURCTJXTIVVGR-UHFFFAOYSA-N	511.551	3.629	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@H](C)C(=O)NC2CCCCC2)c1	224948724	QNZUZSRXVLFZBB-HXUWFJFHSA-N	505.615	3.938	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225277942	GLXKYGAHCJWHPQ-DEOSSOPVSA-N	521.655	3.714	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225513063	YFWIMZAUEZTAKP-ILBGXUMGSA-N	530.735	3.947	0	40	KHAB	
CCN(CC(=O)Nc1ccc2c(c1)N(C(=O)c1ccc(OC)cc1)CC2)S(=O)(=O)c1ccc(OC)c(C)c1	226070452	WHWXDRQMBRJGLE-UHFFFAOYSA-N	537.638	3.864	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)NCc4ccc(OC)cc4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	245230767	YKFDGNKSRMIKDO-RHGJARCGSA-N	587.717	3.552	0	40	KHAB	
CC1CCC(N2CCN3C(=O)c4ccc(-c5ccccc5)cc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]3C2)O4)CC1	253395698	CEEGOCYBLTZPCH-QMAOCHCLSA-N	561.723	3.866	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)[C@H](C)C(=O)NC(C)C)cc1	260776957	YIIQTFSWGBLVPN-OAQYLSRUSA-N	599.681	3.743	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCCCOC)S(=O)(=O)c1ccc(C)cc1	408622343	CAZZDQBQSKMYGB-UHFFFAOYSA-N	539.654	3.994	0	40	KHAB	
CC(C)(C)c1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)CC2=O)cc1	408650587	BQLFFRVVIXZLGF-OAHLLOKOSA-N	506.386	3.966	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409022398	NAYYDEMRQZZXDX-LICXLWGISA-N	666.344	3.795	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)c(O)c(I)c3)c2=O)=N1	409036683	LIESFDJJXJGQGW-DPWKNNTCSA-N	625.282	3.871	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)c(O)c(I)c3)c2=O)=N1	409036684	LIESFDJJXJGQGW-XGHXRCDJSA-N	625.282	3.871	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cccc(OCC(=O)O)c3)c2=O)=N1	409042359	KJAPTLVBXIFPIC-NQDYMZAQSA-N	615.502	3.813	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409045344	PIILXHSZIKVZFV-GVZDMDPYSA-N	717.591	3.835	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409097201	HUGHYWBRFLQVFH-UJVJZFQOSA-N	585.682	3.729	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(Sc4ncccn4)o3)c2=O)=N1	409100190	QKWAYXPIFOAUFY-ZBXXMNEPSA-N	576.656	3.841	0	40	KHAB	
CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)OCC(C)C)C1=O	409217401	UGZRELBJXSREGL-LZYBPNLTSA-N	500.367	3.627	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@@H]1c1cccs1	409272324	GEGRUSWTZAZZKP-KEWOFRHOSA-N	524.649	3.702	0	40	KHAB	
COc1cc([C@H]2CC(=O)N=C3N=CNN32)cc(Br)c1OCc1ccc(Br)cc1	409379555	XRTFOBBUKUANJX-OAHLLOKOSA-N	508.170	3.975	0	40	KHAB	
O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(I)cc1)c1ccccc1	409386915	ONBSSWRHHVUIAI-WOJBJXKFSA-N	559.312	3.766	0	40	KHAB	
COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1S(=O)(=O)N1CCOCC1	3280731	PEUYIJWBWZVEST-LBPRGKRZSA-N	551.832	3.860	0	40	KHAB	
Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	6146640	BXFKGOSXDIJLPG-UHFFFAOYSA-N	517.604	3.972	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1	6601261	SMXQWNWLJYSUNX-NRFANRHFSA-N	509.632	3.834	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1	6601712	SESJMPABJUTSRJ-ZJSXRUAMSA-N	551.669	3.523	0	40	KHAB	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccccc4OCC)C(=O)[C@H]3C1(C)[C@@H]1C(=O)N(c3ccccc3OCC)C(=O)[C@H]21	6631502	GTVSMISIUWRXAW-QUSKXDSLSA-N	586.641	3.925	0	40	KHAB	
COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccc(OC)c2)cc1	8592006	SVZBWZRRKWLTHG-DEOSSOPVSA-N	517.538	3.857	0	40	KHAB	
COC(=O)[C@@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1	13117752	BQIHUWYHAWCKFK-QGZVFWFLSA-N	508.666	3.515	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1	16012788	IRUSOTFJGQTYJZ-MSZDEVHKSA-N	507.468	3.579	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3cccc(CN4CCOCC4)c3)cc2)c1	20107254	RZTNEQPMAUHYQT-UHFFFAOYSA-N	511.600	3.589	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)c(C(F)(F)F)c3)S(C)(=O)=O)cc2)n1	60028585	LWSUQWVTFOCZOZ-UHFFFAOYSA-N	577.994	3.663	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(Br)c(C)c3)c2C)cc1	67323182	MKHDQTDSPBXVOS-UHFFFAOYSA-N	500.353	3.725	0	40	KHAB	
Cc1cc(OCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)NC[C@H]2CCCO2)c2c3c(c(=O)oc2c1)CCC3	97957188	AVFCFGOPDSZAGC-OFNKIYASSA-N	539.028	3.645	0	40	KHAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCc2cccc(C)c2)C(=O)Cn2nnc3ccccc32)cc1	100293104	VVAMGEFDOLETFN-YZNIXAGQSA-N	569.662	3.634	0	40	KHAB	
O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccccc2)c2sc(=O)n(-c4ccccc4)c2S[C@H]31	100872231	ZQDILCLXKJGWQQ-NEWZCOGQSA-N	532.643	3.847	0	40	KHAB	
Cc1cc(C)c2c(c1)[C@]1(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2	101387447	ZWVPDEQZRALXNA-YIZCCYSQSA-N	548.599	3.724	0	40	KHAB	
Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)cc1	113515726	FXYDMXYUZGQREZ-UHFFFAOYSA-N	537.063	3.944	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCCN3c4cccc5cccc(c45)S3(=O)=O)cc2)n1	140061778	BGHUMXCYHRJJCQ-UHFFFAOYSA-N	551.650	3.975	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	215960774	WNNXKKORJMECHZ-UHFFFAOYSA-N	544.095	3.626	0	40	KHAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	222670270	HPTDTCDGKATQBW-PMERELPUSA-N	585.682	3.997	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl	222689143	RCUAIWOHVCUOJR-SFHVURJKSA-N	524.083	3.755	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	223004186	GNAGRQIAJSTEKP-MRXNPFEDSA-N	544.899	3.730	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223175623	ZEMRJCTYGJLBJE-JKSUJKDBSA-N	560.461	3.825	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223300494	OEOYOCUYOJYKIQ-SFHVURJKSA-N	550.892	3.975	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223342599	FXKBAGSIECQLDW-NRFANRHFSA-N	514.475	3.930	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223553873	AQQFKGPCDDVHMO-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223764149	DTDYBYJBYZEURG-QFIPXVFZSA-N	554.109	3.847	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	223778072	VASMGIPMCPMZAC-LJQANCHMSA-N	515.582	3.714	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	223881186	HSFMHJNWCKKXHA-SFHVURJKSA-N	512.047	3.969	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224449291	BRTAFXGPGIQCHK-FQEVSTJZSA-N	500.448	3.703	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224716490	DUWCFTDXPSBHLG-QFIPXVFZSA-N	554.109	3.703	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224811296	OKZCCOYZJYOFCQ-OFAXGOBFSA-N	500.039	3.847	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224836583	VXHLFXAEPOGIBL-HXUWFJFHSA-N	523.099	3.513	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224842730	YYKJZQKFTDZRCI-LJQANCHMSA-N	529.634	3.617	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224890312	RBPCAVCRCHPMKW-VWLOTQADSA-N	586.110	3.999	0	40	KHAB	
Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)ccc1NS(C)(=O)=O	225450344	UHUSITUERVTHKZ-WDJPJFJCSA-N	511.673	3.919	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	225458516	RLWDKQPIYXGDFQ-FQEVSTJZSA-N	588.524	3.957	0	40	KHAB	
CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CC(=O)Nc5cccc(C(F)(F)F)c5)C(=O)[C@@H]43)[C@@H]21	245229178	PQHQDFWODJHZDU-WNCKCILZSA-N	537.585	3.713	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	260891963	CYFVAZXEWCDIIC-MOPGFXCFSA-N	568.534	3.864	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	260920406	GPRQNFRKBUZODH-MBSDFSHPSA-N	524.083	3.837	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260937296	IJJQAOUATAEEDK-BWKNWUBXSA-N	517.692	3.882	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1	260982524	LHWCOGIZOCSGAC-GDLZYMKVSA-N	621.756	3.931	0	40	KHAB	
COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)c(OC)c1	408595513	QPBAKQZYZFLETF-OAQYLSRUSA-N	519.417	3.995	0	40	KHAB	
O=C(Nc1ccccc1F)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	408996845	AZFPSDUVBODZMG-FQEVSTJZSA-N	524.355	3.959	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1	409030595	GLIXEWLVHZRYSU-KYRGTEIWSA-N	594.686	3.538	0	40	KHAB	
O=C(O)c1ccc(COc2ccc(Br)cc2/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1	409136770	ZJZKBRFKNJKGMU-UDWIEESQSA-N	561.410	3.621	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC(F)F)cc4)c(=O)n32)c1	409156018	SPEYZSDRPSSHJV-AFHVAHMMSA-N	514.550	3.797	0	40	KHAB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(OCC(=O)O)c(OC)c3)C2=O)cc1	409250688	NMKACHZNOAOFDK-RQZCQDPDSA-N	551.371	3.605	0	40	KHAB	
CCc1nccn1CCCOc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)ccc1OC	585274246	YBZFUFUPGCBKDM-HKBQPEDESA-N	550.700	3.706	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1	886055	KVFTYYZSTQSXQL-AREMUKBSSA-N	532.576	3.910	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	1835227	XGXLUHSOZUBQOY-AFHVAHMMSA-N	514.962	3.516	0	40	KHAB	
COc1cc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccc(C(C)C)cc4)CO[C@H]23)cc(OC)c1	3841742	NHPQACAZFMNFJN-WBADGQHESA-N	501.605	3.897	0	40	KHAB	biogenic,in-vitro
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	4470178	MMDPCPJPTJRWJM-LTHLYLQDSA-N	584.650	3.798	0	40	KHAB	
Cc1ccc(C(=O)OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1	5225567	NWSAPOVDIHNPRA-WPJHEWCLSA-N	612.635	3.976	0	40	KHAB	
COc1cc([C@@H](C(=O)NC(C)(C)C)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	6074800	DIJJPRMKFALSFB-SANMLTNESA-N	546.628	3.537	0	40	KHAB	
O=c1nc(C2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)[nH]c2c1nnn2Cc1ccccc1Cl	6161805	NSJGYPLOVGKJCV-UHFFFAOYSA-N	535.029	3.938	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N(Cc1ccccc1)Cc1ccc(OC)cc1	6239090	UOMNOMCTZKQHMM-MUUNZHRXSA-N	540.624	3.970	0	40	KHAB	
O=C(CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NC[C@@H]2CCCO2)CC1)NC1CCCC1	9473433	ORSHLPWMNZCGTJ-AOMIVXANSA-N	526.703	3.649	0	40	KHAB	
COc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC2CCCC2)c2ccco2)c1	12703732	XLESCXUSGBMOFB-XMMPIXPASA-N	504.547	3.676	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)C2)cc1	12714496	LDZQKPGAKFQSGQ-OAQYLSRUSA-N	519.689	3.599	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1OC	13028747	AGNLDGZWPJZSDV-MUUNZHRXSA-N	537.661	3.894	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)c1	13137920	BQJDJBCIAJIEFM-UHFFFAOYSA-N	507.678	3.923	0	40	KHAB	
CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	13494887	IZLRCQBMTOWACV-LADGPHEKSA-N	516.602	3.884	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4F)CC3)cc2c1	19940616	JFEKUQZANPGNBE-RUZDIDTESA-N	503.582	3.689	0	40	KHAB	
CCOC(=O)C[C@@H]1C(=O)[C@@H](CC(=O)OCC)[C@H]2N[C@@H]1c1ccccc1OCCOCCOc1ccccc12	33821905	ATUVYQJPDSLKFI-TVCBXBRYSA-N	525.598	3.568	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	59837396	KFFXRCJOSYBOCD-UHFFFAOYSA-N	569.749	3.719	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	60059951	JYMCOZACHIOKEI-UHFFFAOYSA-N	544.655	3.564	0	40	KHAB	
CCCn1cc(C(=O)N(CC(C)C)CC(C)C)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1	67337012	XQVCTASVRYGIPU-UHFFFAOYSA-N	533.739	3.957	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCc1ccccc1)c1ccc(F)cc1	100284572	ZUDMVTUMFZJIIJ-HSZRJFAPSA-N	533.585	3.676	0	40	KHAB	
CCCc1nn2c(=O)c(C(c3cccc(Cl)c3)c3c(O)nc4sc(CCC)nn4c3=O)c(O)nc2s1	100538994	OVWJALRHHUOWDJ-UHFFFAOYSA-N	545.046	3.765	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1	101390897	VKCGAKGSUZPTSS-ZASNTINBSA-N	554.006	3.947	0	40	KHAB	
O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccc(OC(F)F)cc4)C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1ccccc1	102001911	DDNBIKIMHZHHII-ZKMPZPQNSA-N	544.518	3.959	0	40	KHAB	
CC12C(c3ccccc3)=C(c3ccccc3)C([C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]31)[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12	102445491	YEWQGSQPRAETAP-MJQIYYNCSA-N	580.681	3.808	0	40	KHAB	
CC[C@@H](C)n1c(SCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	103141377	KUFJAIQLVVKZNO-MRXNPFEDSA-N	575.713	3.644	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105496878	DRFWNYFTZZSHHB-YOGOOIESSA-N	549.432	3.828	0	40	KHAB	
Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCOCCOCCN(C(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)c3ccccc3)CCOCCOCC2)c2ccccc2)cc1	164000061	GSVHMENLBFRJDT-ZAQUEYBZSA-N	837.030	3.780	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222556528	MQVOWQAMLPVMKX-CYBMUJFWSA-N	540.391	3.942	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223113021	VOMGEQYDESLCGW-QZTJIDSGSA-N	556.498	3.995	0	40	KHAB	
COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)c1	223209565	PESQSMIMQYCVJV-RPBOFIJWSA-N	506.628	3.823	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223603666	MWBSIZRLVVZYCI-HSZRJFAPSA-N	517.692	3.800	0	40	KHAB	
COc1cccc(OCCNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223725710	WMIHLCMKBIATES-UHFFFAOYSA-N	528.627	3.720	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223748680	OMTPGPVVPMFYCN-AREMUKBSSA-N	588.126	3.899	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	223798989	FUYBKEIQUONRTR-SFHVURJKSA-N	512.047	3.887	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223813332	WJGVLAPFCNDUEU-JOCHJYFZSA-N	603.498	3.920	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223904603	OYXVGFJXDQTELN-ZDUSSCGKSA-N	522.401	3.591	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCCO2	224145526	RCWQCJDJXYMUOH-SFHVURJKSA-N	596.544	3.708	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224187305	HOLYSHLCZUQVRN-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224291156	IAIRNTJITUCUDL-KRWDZBQOSA-N	542.471	3.544	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224376015	QCGQUPMMVBDBNH-OAQYLSRUSA-N	542.471	3.606	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224512448	IXTMVORZUJEIPB-FQEVSTJZSA-N	523.646	3.743	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	224522064	PGXGTVWPOHHCFY-RUZDIDTESA-N	541.645	3.973	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225225960	SOUIWOXRNTZGFL-SFHVURJKSA-N	564.502	3.707	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225313018	COQHKPGWLMKNIK-XMMPIXPASA-N	545.702	3.726	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	225458821	JPXONLBHCKEZPT-SFHVURJKSA-N	592.487	3.955	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260802793	PUQODUGLNGBCNC-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(C)c1	260989027	MXRAIJMQALJRDP-HXUWFJFHSA-N	503.640	3.685	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1)c1ccc2c(c1)OCO2	408705276	AZXYVBNJDFNKTM-UHFFFAOYSA-N	545.639	3.628	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C\c3cc(Cl)ccc3OC)c2=O)=N1	408928292	ZGSPPQBRUGEVDM-RWTNITNYSA-N	541.025	3.969	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccc(SC)cc1	409019147	PNOGUCKSKSGORI-ZEUVTLAWSA-N	546.674	3.511	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409167542	IOMGOHLVMZOCEQ-HDBVRILRSA-N	637.714	3.666	0	40	KHAB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(O)c(OC)c3)C2=O)cc1	409170738	XMYMNIDZIRNEDF-CXUHLZMHSA-N	540.335	3.689	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2ccc(I)cc2)C1=O)Nc1ccc(N2CCOCC2)cc1	409273090	PPUOIJHIFRMKIW-UYRXBGFRSA-N	549.390	3.803	0	40	KHAB	
CCc1ccccc1NC(=O)[C@@H](OC(=O)c1cccc(OC)c1)[C@H](OC(=O)c1cccc(OC)c1)C(=O)O	409374842	AJGONLJXKAXABG-ZEQRLZLVSA-N	521.522	3.741	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(I)cc2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409379081	VENLKUCMGVQKRG-FCHUYYIVSA-N	619.364	3.783	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(I)cc1)c1ccccc1	409386911	ONBSSWRHHVUIAI-PMACEKPBSA-N	559.312	3.766	0	40	KHAB	
O=S1(=O)CC[C@H](N(Cc2ccccc2)S(=O)(=O)c2cc(Br)ccc2Br)C1	575420329	AULROJFKMGPSSH-HNNXBMFYSA-N	523.268	3.590	0	40	KHAB	
COc1ccc(CCNC2=C(Sc3nc(C)cc(C)n3)C(=O)N(Cc3ccccc3)C2=O)cc1OC	959907	WQMROEUSHMFSPJ-UHFFFAOYSA-N	504.612	3.816	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1ccccc1	2156987	DYVWALVFMCPMLS-QFDNUGPTSA-N	524.598	3.973	0	40	KHAB	
Cc1c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc3occ(-c4ccc(Br)cc4)c3cc12	2160922	UZLSOSZZIAAPCS-FQEVSTJZSA-N	570.396	3.838	0	40	KHAB	biogenic
COc1cc(OC)c(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c(OC)c1	2801837	RJVWTAPJDVGSHP-GJFKPFFXSA-N	547.658	3.961	0	40	KHAB	
Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCCNC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc12	3371425	ZMCUWHOYKHTBTG-UHFFFAOYSA-N	589.095	3.657	0	40	KHAB	
O=C(COc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@H]12	5434214	JLIDUWNVMDEBCF-HFEYRCFBSA-N	508.578	3.953	0	40	KHAB	biogenic,in-vitro
CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2cc3c(cc2s1)OCCO3	10066970	VFNJPTJRGYYNEE-UHFFFAOYSA-N	503.646	3.606	0	40	KHAB	
CC(=O)OCCCNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1	13562058	BDYVYWJVHOLUBY-RVDMUPIBSA-N	514.170	3.645	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2ccc(Cl)cc2)cc1OC	13673885	BMSQIWPGBAJNGP-UHFFFAOYSA-N	510.056	3.545	0	40	KHAB	
CC(C)C[C@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21	13690472	SISIIDQFSYFRAF-LUASENJMSA-N	508.553	3.906	0	40	KHAB	
Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1	22871887	LOTGLUCTQWSYCJ-GDLZYMKVSA-N	549.635	3.507	0	40	KHAB	
CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1	35203220	OSSFYQZKCYLGIB-UHFFFAOYSA-N	518.437	3.772	0	40	KHAB	
O=C1NC(N2CCN(Cc3ccccc3)CC2)=N[C@H]1[C@@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1	40385295	QRBFRFKNJWSUCG-DQEYMECFSA-N	502.018	3.735	0	40	KHAB	
COC(=O)[C@H]1[C@@]2(C)N=c3s/c(=C\c4ccc(-c5ccccc5Cl)o4)c(=O)n3[C@@H]3c4ccccc4O[C@]132	100861311	MQEURDQIWDOYMT-QWCNDUOCSA-N	518.978	3.567	0	40	KHAB	
CCc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)N4N=C(c5ccccc5)C[C@H]4c4ccccc4)[C@H]3C2=O)cc1	101999667	IYSCPNWELIZLAB-WYMJOSIYSA-N	506.566	3.920	0	40	KHAB	
Cc1nc(SCC(N)=O)nc(C)c1CCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	102381346	HQLPTMGJAQAJSH-UHFFFAOYSA-N	539.652	3.815	0	40	KHAB	
CCN(C(=O)CNc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	103007581	NRQUOQAOCWJWFT-UHFFFAOYSA-N	580.567	3.903	0	40	KHAB	
COc1ccc(CCNC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	106421124	UBDBYYPUXNOSOR-UHFFFAOYSA-N	579.071	3.937	0	40	KHAB	
CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1I	108976359	JWUBVOPNMIHBDC-WJDWOHSUSA-N	500.358	3.739	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222939972	WUWBWUKRHFUTNS-RUZDIDTESA-N	553.681	3.761	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223300558	OEOYOCUYOJYKIQ-GOSISDBHSA-N	550.892	3.975	0	40	KHAB	
COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223522197	HEEOXXQCQQVZRA-WJOKGBTCSA-N	593.746	3.945	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223895915	HBSSKYFZKXCWLI-QGZVFWFLSA-N	514.475	3.930	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224660624	XHCOBDKHPMJNKL-QHCPKHFHSA-N	508.084	3.849	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224753442	ZQFOPNRANAESCW-JOCHJYFZSA-N	542.073	3.833	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	224769351	GBXDHOQCBUXLSC-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224843566	IUPQCJINGYOHDA-GOSISDBHSA-N	524.058	3.966	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225174112	PVTOBGBHBPQPRR-JOCHJYFZSA-N	538.508	3.857	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1	225187303	QEMKQZRLMBDDEE-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225535660	ABCNHOHTYRZZRP-VWLOTQADSA-N	619.525	3.752	0	40	KHAB	
Cc1nc2cc(NC(=O)CN3CCC4(CC3)CCC(C)(C)N(S(=O)(=O)CC(C)C)C4)ccc2n1C	257224986	FEHWHTHENXWREI-UHFFFAOYSA-N	503.713	3.763	0	40	KHAB	
CCc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260777244	YXJJUXVGCYPGRZ-JOCHJYFZSA-N	501.693	3.780	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260792232	NSPBVKRUPCOKKP-LJQANCHMSA-N	506.068	3.891	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	260821424	XXWZPLUJMUQCGN-OAQYLSRUSA-N	521.655	3.713	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260933272	BRJIQFNCCCXQCK-HXUWFJFHSA-N	533.666	3.857	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	261007305	SUZXOUJFWDYIFS-XXBNENTESA-N	508.084	3.991	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)c1ccccc1	261011787	SPQDOPRXIZRQCO-HHHXNRCGSA-N	568.715	3.993	0	40	KHAB	
CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O	408673640	XHSOGPDMBKADGR-BNCYKHGJSA-N	500.551	3.664	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC)cc3Br)c(=O)n2[C@@H]1c1ccccc1	408728474	NDHOJOWPVHDGOF-FJWZAKCXSA-N	557.466	3.968	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC)c(=O)n2[C@H]1c1ccc(SC)cc1	408928305	ZNXQQEOKUUMCRV-RNHBDSLOSA-N	524.664	3.928	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)O)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1	408986039	OOHUCDLJNAAHET-IZZVBFKTSA-N	584.650	3.798	0	40	KHAB	
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(I)c(OC)c(I)c2)C1=O	409020837	UORWKIXKYGWVGI-LQGZHCLWSA-N	587.173	3.892	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(Br)cc1	409026839	ZMOHPOMBXKUMEH-UHFFFAOYSA-N	508.438	3.916	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(C)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409102428	STTYWIUYNHJDOQ-XQNWCSQWSA-N	558.704	3.921	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2ccc(Cn3cc(C)cn3)o2)Cc2ccccc21	643554401	IFVOYACAMSGKOZ-UHFFFAOYSA-N	507.635	3.569	0	40	KHAB	
O=C(O)CCN(CCc1ccccc1)C(=O)[C@H]1[C@@H](O)[C@H](c2ccc(F)cc2)CN1C(=O)OCc1ccccc1	2037853972	KYRHPCDZCPGCDS-ITHJLQSDSA-N	534.584	3.837	0	40	KHAB	
Cc1ccc(C)c(NC(=O)Cn2nc(-c3ccc(C)c(S(=O)(=O)N(C)C)c3)c3ccccc3c2=O)c1	1259932	SBABGAMBDXYFGT-UHFFFAOYSA-N	504.612	3.878	0	40	KHAB	
O=C(CN(Cc1cccs1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1	1333390	CYFORRICQUWZGG-UHFFFAOYSA-N	533.697	3.752	0	40	KHAB	aggregator
COC(=O)c1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(C)o4)c(=O)n32)cc1	1467151	GPYIHKHEBVYKRF-XSZPGNIMSA-N	528.586	3.667	0	40	KHAB	
CCCCCn1c(SCC(=O)NCc2ccccc2Cl)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O	4177717	LYRMSZRASMLIBO-UHFFFAOYSA-N	584.142	3.986	0	40	KHAB	
O=C(Cn1c(Cc2ccccc2)nc2ccccc21)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	6152390	KYQBTRLZVJXGRV-UHFFFAOYSA-N	509.031	3.814	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc(Cc2ccc3c(c2)OCO3)c1C	8683885	VHTDSPMWEIJYDG-UHFFFAOYSA-N	506.536	3.787	0	40	KHAB	
COc1ccc(NC(=O)C2(N(C(=O)CN3C[C@@H](c4ccccc4)NC3=S)C3CC3)CCSCC2)c(OC)c1	8748495	GXTMQHPQHVOLET-QHCPKHFHSA-N	554.738	3.831	0	40	KHAB	
COc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@H]2c2ccccc2F)cc1	9380935	BAROWTMZXFJAOI-QHCPKHFHSA-N	503.577	3.746	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1	12483129	BOWXXLSGSHGNBY-FNZWTVRRSA-N	505.525	3.779	0	40	KHAB	
COc1ccc(C2=NN(C(=O)COC(=O)CCS(=O)(=O)c3ccc(C)cc3)[C@H](c3ccco3)C2)cc1	12533107	LFJAWJWYAARWKY-QHCPKHFHSA-N	510.568	3.682	0	40	KHAB	
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	13298414	CIWBQSYVNNPZIQ-UVPYZUQISA-N	504.595	3.818	0	40	KHAB	
Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]2CCCN21	16012219	WFKCPILDLXPBBI-DDOIHHOZSA-N	500.780	3.842	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)C2CCCCC2)cc1	59838099	AWAJBIKFDVVFNQ-UHFFFAOYSA-N	577.769	3.900	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cc1C	59851801	GBNXHGAEWIZHDA-UHFFFAOYSA-N	571.721	3.974	0	40	KHAB	
CCOc1ccc(C[C@]2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1	70669822	FFXRJMBKRMFLEQ-SQJKUQPUSA-N	568.674	3.741	0	40	KHAB	biogenic
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(C)C(C)=CC[C@@H](OC(=O)C(C)C)[C@@H]2[C@@]2(C)CC[C@]3(COC(=O)C3)O[C@@]12C	96023698	HGPSPRNFABBWFI-URBRYQCVSA-N	520.619	3.665	0	40	KHAB	biogenic
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@H](C)n4nc(C(F)(F)F)c(Cl)c4C4CC4)[C@@H]3SC2)s1	102102678	KQALXJNXEZKZFR-GZSXLKKWSA-N	609.077	3.685	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl)n2CC	103056217	HUTNHZCWVYZXPQ-UHFFFAOYSA-N	588.177	3.721	0	40	KHAB	
COC(=O)c1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2C2CCCC2)o1	103067116	AXNDCSHCIFZYTK-UHFFFAOYSA-N	532.644	3.753	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)NCCCOC)c2ccccc2)cc1	223449836	LQEKAKAZIVSIEI-GDLZYMKVSA-N	569.699	3.979	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223804093	WXQOLZCIPVYDAX-HSZRJFAPSA-N	524.083	3.838	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	223809813	KRKCAZHSJCVBTR-IBGZPJMESA-N	550.519	4.000	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	224029320	DFJDXIKHKSGQBY-SFHVURJKSA-N	524.083	3.837	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224898908	PTLXKFRVAYSFGR-DEOSSOPVSA-N	561.701	3.550	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225333133	JOXJRDSFMSRNLV-VWLOTQADSA-N	515.676	3.718	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225434899	DDGXDAQDFCTHTG-VQTJNVASSA-N	508.084	3.789	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cc(-c3csc(NC)n3)ccc2OC)cc1	226057697	SDUJJSBCNZXQRL-UHFFFAOYSA-N	504.634	3.908	0	40	KHAB	
CCCn1cc(Cl)c(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)n1	257260701	LDZALIPSKKCDQS-AVRDEDQJSA-N	522.477	3.674	0	40	KHAB	
Cc1ccccc1S(=O)(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1	257310798	UGQFAWYMYSPNMN-RUZDIDTESA-N	507.052	3.747	0	40	KHAB	
CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NC[C@H]1COc3ccccc3O1)O2	260892929	FKSIILAWCSAKOG-RXFWQSSRSA-N	522.623	3.897	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC(C)C)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	408605962	ZMXDRNDWYCJBPQ-STEKTNRRSA-N	594.686	3.536	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408770562	ZAARYRWELQLJGL-QJWUKVPRSA-N	601.475	3.503	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3C)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	408851121	IOPLUWAKFBXUOY-LWUPDDLQSA-N	506.624	3.903	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3Cl)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408911809	OKULGIVXNZPDNE-LYRGBEMXSA-N	573.067	3.876	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408944447	MMLORKJJXPWOEG-MLGNGQMDSA-N	552.649	3.613	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c(OC)c1	408958905	XHKSVTMXQGCMTF-ZYDFGXJWSA-N	587.492	3.975	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@@H]1c1cccc(OC)c1	408991498	XUOLJOKECYDKPZ-KZIRBZLESA-N	519.442	3.631	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1OC	409025009	PHPFXQMFNJMEOW-UHFFFAOYSA-N	511.600	3.676	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)OC)c(I)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037266	SZVSOBRQBLYGCL-TWBUYNNTSA-N	876.460	3.510	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1O	409079525	KQLLYJRJFDZOLX-CSJROMOCSA-N	541.629	3.987	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C[C@@H]4CCCO4)c3C)c(=O)n2[C@@H]1c1ccc(C)cc1	409204221	DPMRKBXFIBWNPZ-UVMOTKAFSA-N	519.667	3.704	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)ccc1OCC(=O)N1CCOCC1	409226013	RFHBPMCKIUJCIQ-XKZIYDEJSA-N	575.437	3.615	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2ccc(I)cc2)C1=O)Nc1ccc2c(c1)OCCO2	409274082	UYGCPTRLRYPSDV-MFOYZWKCSA-N	522.320	3.737	0	40	KHAB	
COCCN(Cc1ccc(OCC(=O)N2CCOCC2)cc1)C[C@@H](O)Cn1c2ccccc2c2ccccc21	585269968	RTFMJCUEFCXZJA-RUZDIDTESA-N	531.653	3.542	0	40	KHAB	
CC(=O)N1CCN(Cc2ccc(OCCN(C(C)C)C(C)C)cc2)C[C@@](O)(COc2ccc(C)cc2)C1	585270439	CXOTWNZPPLBWBH-PMERELPUSA-N	511.707	3.967	0	40	KHAB	
COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1cncc(C)c1	1772572760	DOMQFIFVDIAOOT-ROUUACIJSA-N	523.619	3.687	0	40	KHAB	
COc1cc(N2CCN(CCOCCOCCNC(=O)CNc3cccc4c3C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1	1775962996	WXNUIPVZMJMPNM-PGUFJCEWSA-N	961.499	3.593	0	40	KHAB	
C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C(=O)Nc1ccccc1C(=O)c1ccccc1	2663323	XCQDNKXIDNERGK-GOSISDBHSA-N	526.636	3.950	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)C[S@@](=O)C3)cc1	6184129	FZZJMZDJFKMAHY-MGBGTMOVSA-N	500.646	3.534	0	40	KHAB	
O=C(Nc1nnc([C@H]2COc3ccccc3O2)o1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1	9427963	SQFLZAVLDCPJLD-HSZRJFAPSA-N	518.551	3.976	0	40	KHAB	
O=C(COc1ccc(F)cc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1	15940525	PHOWSOORVSRGIN-UHFFFAOYSA-N	512.003	3.508	0	40	KHAB	
CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccco3)C(=O)N12)C(=O)NC1CCCCC1	20643038	RHNGFCSQZHVIPM-VXKWHMMOSA-N	521.643	3.905	0	40	KHAB	
CCN1CCN(Cn2nc(-c3cccc(S(=O)(=O)N(CC)CC)c3)n(-c3ccccc3)c2=S)CC1	22926026	UZRQXDZOKOUCCV-UHFFFAOYSA-N	514.721	3.696	0	40	KHAB	
CC(=O)c1ccc(OCC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1	24756113	WQLMHQHZLKBDGA-UHFFFAOYSA-N	516.598	3.672	0	40	KHAB	
Cc1nccn1-c1ccccc1CNC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	30865654	WVZZSDWSXIXTSC-UHFFFAOYSA-N	529.666	3.617	0	40	KHAB	
CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)S(C)(=O)=O)cc1	59884887	QGQDGIQKIDDZCU-SFHVURJKSA-N	547.655	3.688	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccccc6)[C@H]45)[C@@H]3C2=O)c1	101175397	GHMPUMBMUZARQV-HGIAOARLSA-N	531.659	3.857	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1	222788572	QKJROMMAKSMLDV-HSZRJFAPSA-N	537.682	3.979	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222842167	FSCIQKVSHXLPDT-AREMUKBSSA-N	525.671	3.801	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223236094	CMZMRSYJTMRHMD-ZWKOTPCHSA-N	582.517	3.666	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCC2(c3ccccc3)CCOCC2)c2ccccc2OC)cc1	223687530	RNOCWZLPXLNCQV-UHFFFAOYSA-N	524.639	3.764	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224057714	AELJBMCYQNZAPT-IBGZPJMESA-N	536.094	3.899	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(C)cc3C)Oc3cc(C)ccc32)cc1	224520034	BGFHAYWJKDICFO-SANMLTNESA-N	510.612	3.772	0	40	KHAB	
Cc1cccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1C	224988845	AVFIPFJBQAFJAO-QHCPKHFHSA-N	513.704	3.978	0	40	KHAB	
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)s2)c1	225095637	JPEULZHNNRJQMS-UHFFFAOYSA-N	504.981	3.623	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225223832	XMTGPWDEMOWUIU-IAGOWNOFSA-N	528.046	3.586	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225343596	GQFICWLSWMRGKS-AREMUKBSSA-N	587.739	3.879	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225504374	LGZIPRXGBMVCSL-FYYLOGMGSA-N	517.692	3.800	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(N)=O)cc2)Cc2ccccc2)cc1Cl	226068344	GZLLYKVHJPHKSJ-UHFFFAOYSA-N	516.019	3.596	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC)c2ccccc2)cc1	260858262	MMXLKZGMTLNXIN-AREMUKBSSA-N	523.655	3.834	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	260964123	LMLPBVUQVUKJSU-MSOLQXFVSA-N	554.507	3.556	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	260964191	LOWIEIDEIRNVMT-JPYJTQIMSA-N	615.534	3.788	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	261027965	WRTKCBDJKIGZCE-GOSISDBHSA-N	538.508	3.856	0	40	KHAB	
O=C(COC(=O)CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1ccccc1Cl	408677784	FECLXFQEMROJDT-CVQXOBEKSA-N	500.938	3.714	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OC)c(O)c4)c(=O)n32)c1	408768027	HQFSTVLFXKEMBY-LMSRTUJASA-N	527.602	3.597	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408976362	QUMHWJMEBLWDQS-LJJBLSSYSA-N	557.466	3.968	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409090070	QFBNURAJRRTFNT-YHHBSCGTSA-N	501.608	3.858	0	40	KHAB	
Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(I)cc3C)n2C)cc1	409355958	FQFPLEKGXLNLAP-UHFFFAOYSA-N	535.411	3.949	0	40	KHAB	
COC(=O)c1ccc(Cn2cc(/C=C3\NC(=O)N(CC(=O)Nc4ccc(OC)cc4)C3=O)c3ccccc32)o1	409392799	NRWMBQAYGACNKU-XKZIYDEJSA-N	528.521	3.609	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)c(=O)cc1[C@@H](NC(C)=O)CC2	524729017	BRTIIQVHGMDMDR-MZLYKFJYSA-N	593.721	3.817	0	40	KHAB	biogenic
COc1ccc([C@H](CC(N)=O)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)cc1COc1ccc(NC(C)=O)cc1	524729694	FFYLTHWDGRLFPC-VTYUZOFQSA-N	654.720	3.680	0	40	KHAB	biogenic
C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)COc3ccc4c(c3)OCCO4)CC2)CNC1=O	643562586	WQABSJOCQNYWBD-OAQYLSRUSA-N	508.615	3.756	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCCC3)c3ccco3)n2)cc1	888351	PWWZOSLUSLPIPD-VWLOTQADSA-N	518.574	3.754	0	40	KHAB	
COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccc(F)cc3)cc2c1	1372917	CDEKYKHXKBOETB-UHFFFAOYSA-N	528.544	3.642	0	40	KHAB	
COc1ccc(C(=O)NCCC[n+]2ccn(-c3nc4ccccc4nc3NS(=O)(=O)c3ccc(C)cc3)c2)cc1	1752992	NLXRFODFLMTMIZ-UHFFFAOYSA-O	557.656	3.646	0	40	KHAB	
COC(=O)[C@H]1[C@H](OC)[C@@H](OC(=O)COc2ccc(OC)cc2)C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@@H]3C[C@H]21	4213752	KFDDPVMIQMFHBI-QCGGYASCSA-N	578.662	3.919	0	40	KHAB	in-man
Cn1c(=O)c2c(ncn2C[C@H](COCc2ccc(Cl)cc2)OCc2ccc(Cl)cc2)n(C)c1=O	6444958	LMIBEDULNDGKHW-HXUWFJFHSA-N	503.386	3.543	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)cc1	12482745	YWYVOSJDERBJPH-LVXARBLLSA-N	519.627	3.567	0	40	KHAB	
COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)N[C@@H](C)CCc3ccccc3)co1)CC2	49543664	YAQZJVRQQZNEIO-FQEVSTJZSA-N	506.599	3.732	0	40	KHAB	biogenic
CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1	97981540	NGAPEBRATSLBEO-UHFFFAOYSA-N	537.660	3.737	0	40	KHAB	
Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)N1[C@@H](c3ccco3)[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3N1[C@H]2c1ccco1	98045801	VXXFJWBXGWIEAH-ZXOGEQNHSA-N	562.582	3.934	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1	101108041	UVEMAROZZPMCTC-FBIDWWCOSA-N	548.599	3.821	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1	101312641	GTHSUEMIAWOLAO-MSZDEVHKSA-N	525.458	3.718	0	40	KHAB	
COc1ccc(C(c2c(O)nc(S)nc2O)c2c(O)nc(S)nc2O)cc1CN1CCCC[C@H]1c1cccnc1	102930275	PUGXFCOGWWXSMS-KRWDZBQOSA-N	580.692	3.977	0	40	KHAB	
Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1S(=O)(=O)N1CCCCCC1	103049313	GTWKUOUJKHFBQQ-NHCUHLMSSA-N	549.715	3.610	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@@H]1C	103133386	KOLKXGMDYPZNQL-CVDCTZTESA-N	586.740	3.852	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1C	215904107	KPZLJLVKTVPFDO-UHFFFAOYSA-N	529.640	3.841	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222434219	GONVLUIGTUMHRQ-JOCHJYFZSA-N	585.508	3.698	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1	222593739	KXTDTDPWASTROB-SFHVURJKSA-N	548.036	3.846	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223012685	MWTWZBWSKJXBMC-IBGZPJMESA-N	538.508	3.857	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223038287	MHOFHDONMSDSDL-QFIPXVFZSA-N	517.692	3.883	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	223053004	SIXIKBSSQZJAJD-INIZCTEOSA-N	544.899	3.730	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223148299	FFMFWHBYWWTOMJ-MHZLTWQESA-N	551.709	3.936	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223419377	QAHQXDYHLPTHTN-QHCPKHFHSA-N	505.656	3.931	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223672724	RTBSPWMBRLPAKR-QHCPKHFHSA-N	533.691	3.502	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224254166	WHAGKUSBSKISEZ-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224331063	DOUSTQBLZDQQFN-FQEVSTJZSA-N	591.899	3.654	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1	224390208	DYPJMEMACVQEKN-UHFFFAOYSA-N	549.696	3.532	0	40	KHAB	
COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	224583756	UPLWDMAOASYPJA-GOSISDBHSA-N	574.652	3.811	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224589353	OQNVEXPFWRAWRZ-RUZDIDTESA-N	559.729	3.892	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(=O)(=O)c1ccc(C)cc1	224712790	NOICPXMXEGBHNN-UHFFFAOYSA-N	537.682	3.656	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225036134	FJJYLXUBDHANCI-NHCUHLMSSA-N	531.675	3.602	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225199125	PHVHVWCLGZKREI-RUZDIDTESA-N	533.666	3.857	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	225220279	BNDIPTKQPFXAME-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)cc1	225645452	YCIFTSNIXJBYRT-KRWDZBQOSA-N	514.475	3.864	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	225683314	UNLXLQPVBIVXEY-HXUWFJFHSA-N	513.635	3.934	0	40	KHAB	
O=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2c(F)cccc2F)C1)N1CCOCC1	257297731	RIPYVKVQGKBCBA-XMMPIXPASA-N	529.005	3.717	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)C2)cc1Cl	260733854	FIMIFPUXEYLLOR-IBGZPJMESA-N	520.051	3.553	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260774523	XOMWEQVCRLTRBE-LJQANCHMSA-N	524.083	3.837	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260826162	YMNPPOXTVSYYKQ-LJQANCHMSA-N	531.650	3.661	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	260923725	UKCPRGPRXWRPRY-MSOLQXFVSA-N	524.481	3.547	0	40	KHAB	
C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)c1ccccc1	408597480	WWJVOIPTEVYIDR-NOENIZQJSA-N	519.667	3.963	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OCC	408739237	UMLQFWGXJNZVQI-GTWFGUSFSA-N	536.650	3.993	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408769213	LYHBNBCRHDGCIX-ZYDFGXJWSA-N	601.475	3.503	0	40	KHAB	
CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409040955	ITVFGOZIKQPKEA-FBHQFGEZSA-N	557.466	3.968	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409080475	ICNKZIALWYMYCR-BUOVBRTISA-N	653.555	3.959	0	40	KHAB	
COc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCCC1	409152923	GMAQJUCUUZTYKM-KEBLUXQBSA-N	614.749	3.945	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2cc(C)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409173142	KVIVTIOMXJBSPT-UHFFFAOYSA-N	530.599	3.872	0	40	KHAB	
COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1	409205299	BFFJQNQCBWJZFZ-UHFFFAOYSA-N	535.018	3.904	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(Br)cc1)c1ccccc1	409388224	SWRCISRWNWFQCK-PMACEKPBSA-N	512.312	3.923	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccccc4)c(Br)c3)C2=O)o1	409402950	XVMPAUJRRINYKK-UNOMPAQXSA-N	554.353	3.939	0	40	KHAB	
CN1CCN(C(=O)CC2(COc3ccccc3)CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1	2037905486	OORFWDFPWMYJHR-UHFFFAOYSA-N	539.620	3.719	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC3CCCCC3)c3cccs3)n2)cc1	888497	APGBSVDWXLTOIC-WIOPSUGQSA-N	538.674	3.608	0	40	KHAB	
CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(F)(F)F	2196008	YHSRVCSUHVYVRU-HXUWFJFHSA-N	528.534	3.608	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2C)sc(C(C)=O)c1C	6089457	ALZHLEVFRQLDOJ-UHFFFAOYSA-N	517.633	3.916	0	40	KHAB	
O=C(NCc1ccccc1)[C@H](c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2	8677562	VOBHTYDNTQILHA-NDEPHWFRSA-N	582.642	3.969	0	40	KHAB	aggregator
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	8920645	CBTNIRNWXOVPCF-ZDGAQAAHSA-N	517.607	3.687	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2NCCCn2ccnc2)cc1	9184791	IZKHFJVPLPFNMB-UHFFFAOYSA-N	502.643	3.816	0	40	KHAB	
Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2c1nc1n2CCCN1c1ccc(Br)cc1	10252363	KHFFKHWGUAFBCC-UHFFFAOYSA-N	500.784	3.903	0	40	KHAB	
O=c1n(C[C@@H](O)CN2CCCCC2)c(-c2ccccc2)c(-c2ccccc2)n1C[C@H](O)CN1CCCCC1	13510031	AJSJNJQHJDWSFO-HNRBIFIRSA-N	518.702	3.677	0	40	KHAB	
COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3)CC2)c1	20411660	OUWZQOSHPWJVIV-UHFFFAOYSA-N	503.555	3.690	0	40	KHAB	
CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)cc1	22306978	VLTSVHLCAIEPCA-IBGZPJMESA-N	516.641	3.562	0	40	KHAB	
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59837668	ROZUKBOGSNRSEI-UHFFFAOYSA-N	580.103	3.771	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1cccc(Br)c1	59885836	DDZKAJQISURCQX-UHFFFAOYSA-N	556.435	3.794	0	40	KHAB	
CC(C)c1ccc(C[C@@]2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)NC(=O)N(c3ccccc3)C2=O)cc1	72330366	TYSSDOSRRAGTPQ-DMJMRQRGSA-N	538.648	3.903	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)c(Br)cc1O	100365259	XECICLCNZWCTBD-RGVLZGJSSA-N	548.415	3.675	0	40	KHAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)sc2cc(OC)ccc21	100873167	HDLYAUBRLVPFIC-BGQJIPHFSA-N	503.646	3.520	0	40	KHAB	
COc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(c6ccccc6)C(=O)[C@H]45)[C@H]23)ccc1O	100922770	QOWZOEVOOCSEAK-LHVQMJAHSA-N	506.605	3.829	0	40	KHAB	
CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)C[C@H](NC(N)=O)c3ccc(Br)cc3)C2=O)cc1OC	102808093	XAXNBDOWFNZVMI-LANLRWRYSA-N	591.484	3.809	0	40	KHAB	
COc1ccc(NC(=O)c2c(N)n(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3nc4ccccc4nc23)cc1OC	102930565	MFPHDEOTZWEVOI-UHFFFAOYSA-N	602.673	3.755	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)sc2c1CC[C@@H](C)C2	102986481	SPXXNKNCUXCSJT-XLIONFOSSA-N	547.743	4.000	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c1	103088434	NOZVVTXDWWLJGX-QGZVFWFLSA-N	570.023	3.722	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)CC1	108451089	FELJEEHPNPAKCJ-OUTSHDOLSA-N	624.735	3.600	0	40	KHAB	biogenic
Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1)S(C)(=O)=O	113963799	DAVDDEKKJASKPW-UHFFFAOYSA-N	521.639	3.994	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	222849018	HADIJEFWEAKTCW-LJQANCHMSA-N	621.497	3.658	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	222877955	HKRMTWHNGIYNRX-MUUNZHRXSA-N	551.709	3.936	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	223533868	OUISFCWYDXKHHF-QFIPXVFZSA-N	509.672	3.982	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223621608	ULRMQHCITHLCTA-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224298701	CGSGMOYLCFJGCE-QHCPKHFHSA-N	566.120	3.989	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	224388739	ZJMLRDMLZMZVEZ-DEOSSOPVSA-N	505.656	3.932	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	224494046	XMTZDMSKBIEFLK-QFIPXVFZSA-N	501.693	3.808	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224594515	QVRVAEJMRVOLDY-MHZLTWQESA-N	567.708	3.636	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225144342	DDXBHUMZLKCCQT-OFAXGOBFSA-N	500.039	3.847	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225309392	WZVDZUPYWBERIN-RUZDIDTESA-N	575.728	3.735	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1	225414321	HCPRFUMIUFNMEN-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225675917	SSZUWWLWESJZHB-QFIPXVFZSA-N	517.692	3.800	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260757881	SGYWKUKOOOUVCJ-GOSISDBHSA-N	513.582	3.722	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(C)c1	260929164	JYLBVGYXEYSAQG-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4OC)CC3)cc2)cc1Cl	408562365	ZIDBVNJCTCSFBH-UHFFFAOYSA-N	546.045	3.886	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1	408664417	ZPOKXJXIYOOSOZ-INIZCTEOSA-N	503.349	3.551	0	40	KHAB	
CC(=O)c1cccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1	408680852	IGAVWZZNKSDWCB-RNRKTNMSSA-N	522.557	3.652	0	40	KHAB	
CCOc1ccccc1NC(=O)COC(=O)[C@@H](C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	408688131	WFONUCLWMOBNAA-OBGRCSDXSA-N	524.573	3.848	0	40	KHAB	
O=C(Nc1ccc(I)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	409239317	PJHNBXIRYABTPW-CYBMUJFWSA-N	504.777	3.984	0	40	KHAB	
COC(=O)C[C@@H](c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O)c1cc2ccccc2n(C)c1=O	524730766	WPWBKCKVPBKPSG-XBBWARJSSA-N	544.560	3.876	0	40	KHAB	biogenic
COc1ccc(C(=O)OCC(=O)NCc2ccccc2Cl)cc1S(=O)(=O)N(C)Cc1ccccc1	3286646	RCZVMYQXCBVBAN-UHFFFAOYSA-N	517.003	3.643	0	40	KHAB	
O=C(c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1)N1CCN(c2ncccn2)CC1	3376889	PWXGGUATOQAWCQ-UHFFFAOYSA-N	525.940	3.912	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1OC	6134440	VSVGBZMSIUGASZ-QFIPXVFZSA-N	543.621	3.531	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)n2CC)cc1	6878507	UOKUAJRTLPKWRS-UHFFFAOYSA-N	516.645	3.742	0	40	KHAB	
NC1=C(S(=O)(=O)c2ccccc2)[C@@H](c2ccccc2)C(S(=O)(=O)c2ccccc2)=c2s/c(=C\c3ccccc3)c(=O)n21	8448710	NHCWQCRPPVUVER-JYBZDAIYSA-N	612.754	3.677	0	40	KHAB	
COc1ccc(Br)cc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c2n1	9346563	OFZBAKKXVZXDKQ-UHFFFAOYSA-N	509.147	3.953	0	40	KHAB	
CCc1cccc(CC)c1-n1c(SCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nnc1-c1cccnc1	12537906	KVMGBMNTZBONKD-NRFANRHFSA-N	513.689	3.582	0	40	KHAB	
C[C@H]1CCCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1	12877858	KTLAWKYYNPPQNC-AWEZNQCLSA-N	510.962	3.561	0	40	KHAB	
C[C@@H](OC(=O)CNS(=O)(=O)c1c(F)cc(F)cc1Br)C(=O)C12CC3CC(CC(C3)C1)C2	12935803	YRQRZXBVZOAVMU-TWSLPJAOSA-N	520.392	3.723	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	13714836	PJVMYHGBETUYEQ-FQEVSTJZSA-N	502.058	3.554	0	40	KHAB	
O=C(Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1)c1cccc(I)c1	20528698	GRDRKHKCYGRDAK-UHFFFAOYSA-N	503.262	3.754	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)CCc2c(C)c3ccc(C)cc3oc2=O)NC(=O)N[C@H]1c1ccc(C)o1	24926827	BDFDYYFDXNDTHG-DEOSSOPVSA-N	508.527	3.658	0	40	KHAB	
COc1cccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(Br)cc3)c2=O)c1	35396828	ZCKZTEUHHDZQKO-UHFFFAOYSA-N	505.390	3.708	0	40	KHAB	
CCN(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1cc(C)ccc1OC	39985704	BDTOARSGVRQUKH-UHFFFAOYSA-N	521.683	3.948	0	40	KHAB	
O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc2nsnc2c1	57313956	WWIXZKGDUWCCAM-UHFFFAOYSA-N	502.625	3.781	0	40	KHAB	
Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)Cc2nnnn2CCc2ccccc2)cc1	57642804	JKIBSWHAMPEUTE-UHFFFAOYSA-N	508.582	3.997	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	97959690	IDKFTORTYNZUHM-DOIQENQNSA-N	539.038	3.986	0	40	KHAB	
CCOC(=O)C1=C(CN(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@H]1c1ccc(OC)cc1	98008914	KRRSZICSCRKSCH-MHZLTWQESA-N	597.621	3.625	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(CCCN1CCOCC1)C(=O)c1ccc(CN2CCCCC2)o1	100290788	DNSQOIJDBMSELL-GGXMVOPNSA-N	570.706	3.606	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2	104626150	AORKGINOCNWJCB-MZANGIHLSA-N	564.660	3.527	0	40	KHAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1	222670640	MYXVQQIHVQMHNC-UHFFFAOYSA-N	521.639	3.690	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	222870498	NYPPBCQSMUGDHW-HHHXNRCGSA-N	555.672	3.767	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)[C@@H](C)C(=O)NC[C@@H]2CCCO2)cc1	222942069	RUWPSJFXWUPNPT-IDISGSTGSA-N	599.681	3.726	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222977972	FKFLRFANCZUPNU-HNNXBMFYSA-N	540.469	3.860	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223061585	RFCVVHVLVOBHLQ-IBGZPJMESA-N	538.508	3.857	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223859790	ZPKRKZBMWDPZNJ-MRXNPFEDSA-N	517.545	3.554	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223947677	FYIOVRUCHBJYCU-MRXNPFEDSA-N	544.899	3.812	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224319769	VOOPPEGGHKQVRP-MHZLTWQESA-N	539.673	3.921	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224540896	VKBRHVSVHDQLGH-AREMUKBSSA-N	529.703	3.944	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c1ccccc1	225457543	VWJQKJVRKPOEGI-QFIPXVFZSA-N	523.655	3.832	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225593309	YXPYSTMYJWYNJX-NDEPHWFRSA-N	551.709	3.936	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225635214	GBTXQBBUDMFTJG-PGRDOPGGSA-N	534.078	3.987	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)NCc2cccc(N3CCCC3=O)c2)s1)c1ccc(Cl)cc1Cl	225757191	VCLKKAIFJDHDJG-UHFFFAOYSA-N	526.427	3.703	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1ccc(OC(C)C)c(OC)c1	225813980	ZZTVSTGTCAZGGM-UHFFFAOYSA-N	504.649	3.915	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260970832	JADSXNDMZSLBIL-LJQANCHMSA-N	550.519	4.000	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	260992464	QFRNOVRJPVDCRW-JTSKRJEESA-N	512.047	3.967	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1)c1ccccc1	408617077	FCEMVKKGGRHJER-QHCPKHFHSA-N	507.612	3.814	0	40	KHAB	
CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1	408989243	SVDQGYAJCXATSC-CALWQIHWSA-N	568.651	3.878	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccccc4OC)c(=O)n32)cc1	409082685	SIVPKNKYAHSTNA-OGRZUZBBSA-N	511.603	3.891	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409083697	OMEBICMMAQJTAO-YLVTVWEBSA-N	573.465	3.674	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1cccc(F)c1	409182177	IYFTXBOJPFRDLS-UHFFFAOYSA-N	511.984	3.685	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)c1	409258244	SCZVJJFDYIMMCR-UHFFFAOYSA-N	546.985	3.756	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(Br)c1O	409269674	LLNSWRHCIJRJHY-VCHYOVAHSA-N	503.374	3.785	0	40	KHAB	
CCOC(=O)CN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409388621	MVRPUGJYMNHCCF-AZZPCELWSA-N	658.132	3.878	0	40	KHAB	
CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)Cc2cccc(F)c2)CC(=O)N1	643556586	MOXUDXGWTQUSAN-QFIPXVFZSA-N	518.029	3.984	0	40	KHAB	
COc1ccc(S(=O)(=O)CC(=O)N2Cc3ccccc3N(C(C)=O)CC[C@@H]3CC[C@H](C2)N3Cc2ccccn2)cc1	643567766	VMDSALMGLBZJBJ-RRPNLBNLSA-N	576.719	3.683	0	40	KHAB	
CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CN(C(=O)c3ccc(OC(F)(F)F)cc3)CCO2)CC1	2037905351	LNBOUKPMMWLZRY-VWLOTQADSA-N	555.981	3.693	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O	2657502	SHBHZNQNUGGHMX-UHFFFAOYSA-N	525.589	3.573	0	40	KHAB	
CCN(CC)C(=O)CCN1C(=O)S/C(=C2/SC(=O)N(CCC(=O)N(CC)CC)C2=S)C1=S	6143101	DBRMDYXOSFRNNT-FOCLMDBBSA-N	516.736	3.707	0	40	KHAB	
O=C(COc1ccc(Cl)cc1Cl)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CCCC2	9411404	PPKHSZRRWNJLMR-ZDUSSCGKSA-N	517.456	3.868	0	40	KHAB	
COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3cc4c(cc32)OCO4)c(OC)c1	9855298	JNXFWAASEAARQD-UHFFFAOYSA-N	500.507	3.926	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1	12702541	PYHLNQDHNRJMIT-AZGAKELHSA-N	520.609	3.595	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC(=O)Nc3ccccc3)C3CCCC3)cc2)CC1	13497015	NESFERQONODPEZ-UHFFFAOYSA-N	519.689	3.679	0	40	KHAB	
COc1cc2cc(CN(CCN3CCOCC3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1OC	20109231	UQJVVIPYLOORGT-UHFFFAOYSA-N	500.983	3.565	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(OC)c(OC)c2)cc1C	22268677	LUCDTYOCFKIXNY-QHCPKHFHSA-N	512.628	3.617	0	40	KHAB	
CCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)scc12	97958233	IOHNVUYLSKNWBP-UHFFFAOYSA-N	603.078	3.551	0	40	KHAB	
COc1ccccc1N(CCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	97983786	BGEKCKCTLZMTFS-UHFFFAOYSA-N	617.655	3.951	0	40	KHAB	
CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ncc(Br)cc1Br	97995342	CRQKPONDGNFRIG-INIZCTEOSA-N	527.213	3.933	0	40	KHAB	
COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc(C(=O)OC)c1	100093573	BQCHNLMZVZXROH-UHFFFAOYSA-N	543.425	3.747	0	40	KHAB	
CCOC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3n2C)cc1	100338087	UQXLOBAPQCYNME-MUAVYFROSA-N	595.660	3.564	0	40	KHAB	
Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccc(Cl)cc1Cl)N1C[C@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	101345088	NXKWLMKNJFUVHM-YWIBANCPSA-N	526.380	3.542	0	40	KHAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1sc2cc(F)ccc2c1Cl	103012260	GXZRWZPVZYINPR-UHFFFAOYSA-N	540.038	3.804	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)cc1	103089740	KHIFPGUVRPLNGU-LJQANCHMSA-N	585.082	3.993	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	105497884	MCWGVUVFTFTZDI-BYHQVZLYSA-N	593.883	3.937	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	150653616	KAYFCIOLCFJLNW-IDISGSTGSA-N	658.752	3.737	0	40	KHAB	biogenic
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CS(=O)(=O)N4CCCC4)cc3)cc2)c1	216399808	DKHOLYDEFFXQFK-UHFFFAOYSA-N	559.666	3.683	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222521900	OXCZSLBWOQRXHY-XMSQKQJNSA-N	568.534	3.946	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	222544700	HXFMKSHLRVIEEA-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224566969	AMDKYNFWLUHSPW-DEOSSOPVSA-N	501.693	3.957	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	224934928	CFINVJPXEBKPKH-VWLOTQADSA-N	517.692	3.821	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224938808	QTFPNKVJBYNYJP-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224957140	CAQOLDYTPYPDLH-VWLOTQADSA-N	501.693	3.637	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	225384395	ZZNSBXPKGRUUPJ-VWLOTQADSA-N	517.692	3.883	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225544716	GOQVXVVGAKEUQZ-NDEPHWFRSA-N	551.709	3.936	0	40	KHAB	
O=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCOCC1	257246739	IVPCGLKHCPTSHL-RUZDIDTESA-N	507.052	3.580	0	40	KHAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1)S(C)(=O)=O	260722745	SAWMINMVROIIKG-RUZDIDTESA-N	546.064	3.627	0	40	KHAB	
CC(C)c1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260806650	SLZVHVJTYARKBL-OAQYLSRUSA-N	501.693	3.951	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261101593	WDWMQEHIEUFRPR-PMACEKPBSA-N	566.120	3.989	0	40	KHAB	
O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NC[C@H]1CCCO1	408627389	ZWJAOIRIKWMSHJ-LJQANCHMSA-N	511.575	3.569	0	40	KHAB	
COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)cc(I)c1OCC(=O)O	408633325	JXLTWLIQWLQOGJ-NVNXTCNLSA-N	526.308	3.857	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1	408667136	QGDQOEJBLSOXBH-GBWAXLIHSA-N	502.954	3.856	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3cccc(Br)c3)c2=O)=N[C@@H]1c1ccc(O)c(OCC)c1	408733700	ZYRQEJWXTKTZCL-ZRELAVNMSA-N	543.439	3.774	0	40	KHAB	
CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1cccc(OC)c1OCC)C(C(=O)OCCOC)=C(C)N=2	408970162	BTKZCENKTRGHDP-ZMIGGIFCSA-N	631.545	3.993	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1OCC	408972657	QHQZCJZDRUCORT-GKKFRVOYSA-N	780.634	3.777	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC	409100269	UALATOMDPSJCDS-CSJROMOCSA-N	549.693	3.908	0	40	KHAB	
CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cccc1OC	409101487	UGRKOSJZFMMXKF-QXHVWWCLSA-N	535.666	3.520	0	40	KHAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NCCCOC)c4c(CC)cccc34)N(CC(=O)OC)C2=S)cc1	409126556	CLWSIJJNSBIZHX-ONUIUJJFSA-N	592.718	3.903	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(I)c1OCC(=O)OC	409231573	JYEJIPPHAULALN-VCHYOVAHSA-N	550.349	3.643	0	40	KHAB	
Cc1cc(I)cc(C)c1NC(=O)CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1	409388581	DWHIYEUAXWHLHD-UHFFFAOYSA-N	576.464	3.826	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(Br)c3O[C@@H](C)C(=O)OC)C2=O)o1	409401291	SEICUEYLGKZVAT-VNCYPQDWSA-N	541.738	3.515	0	40	KHAB	
CC(=O)N1CCCCCCCN(CC(=O)NCc2cccc(CN3CCOCC3)c2)Cc2ccccc21	643576264	ZIXMWRLRLRIOSZ-UHFFFAOYSA-N	506.691	3.954	0	40	KHAB	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1	1781120	JGPPPPZJVIUYGX-UHFFFAOYSA-N	520.633	3.847	0	40	KHAB	
COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(OC)c(OC)c4)CC(=O)N32)cc1	2119660	MVUWBZIYDJBNGG-PWUYWRBVSA-N	539.588	3.857	0	40	KHAB	biogenic
CC(C)(C)NC(=O)[C@H](c1cccs1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N	6075116	ZYUICAPQHGKIAD-KRWDZBQOSA-N	506.053	3.838	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6462005	JJXWNCWWUOYRAZ-HSZRJFAPSA-N	562.652	3.770	0	40	KHAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC[C@H]1CCCO1)c1c[nH]c2ccccc12	6860575	JAELTZSBVCEYEO-OSPHWJPCSA-N	546.653	3.551	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2c[nH]c3ccccc23)cc1	6973664	UTFZVTHNNZQNDF-QHCPKHFHSA-N	532.626	3.761	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)cc1	7060933	PMFUWDYJNBWKHG-YKSBVNFPSA-N	552.682	3.537	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	8438669	BAFZSNRJOQBSKO-XOYGFPHKSA-N	513.015	3.859	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)c1	15972235	ZBBALFQLJJDNOW-ZRIOWSNCSA-N	506.562	3.653	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)CCCOc2ccc(Br)cc2)NC(=O)N[C@@H]1c1ccco1	24014169	BBEQFXPDERDALO-HXUWFJFHSA-N	507.337	3.616	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)CC1	26109463	JPSUVVSCJSRBAZ-SFHVURJKSA-N	526.486	3.893	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2cccn2-c2ccc(O)cc2)C1=O)Nc1ccc(N2CCOCC2)cc1	30761529	FSRXBBDITRNKTM-XQNSMLJCSA-N	504.568	3.695	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl	59838334	VIXXCLBUVFAMCK-SANMLTNESA-N	606.166	3.729	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)c(OC)c1	100335663	YXNZYOUFVVLSCT-MMTVBGGISA-N	547.587	3.657	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCN(c4ccccc4OC)CC3)cc2c1	100354837	OVPWQEOWQFBWMM-GDLZYMKVSA-N	551.651	3.686	0	40	KHAB	
O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@H]2C=Cc3cc(Br)ccc3N12	101092711	RAHSECQGGUPZRL-VFMKGFAKSA-N	507.384	3.696	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1	103017035	AIBWKGKQZFMAHZ-UHFFFAOYSA-N	529.640	3.923	0	40	KHAB	
COc1ccc(C(=O)OCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)cc1S(=O)(=O)N1CCCC1	103137311	ZXTKPUFXYKOYGK-JOCHJYFZSA-N	568.648	3.778	0	40	KHAB	
O=C1[C@@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1CCc1ccccc1	103517963	ZVRKSGWNODBANZ-DGIOIMRJSA-N	536.415	3.690	0	40	KHAB	
COc1c(I)cc(I)cc1/C=C1/SC(=O)N(CC(=O)N2CCCCC2)C1=O	205911850	HKJJPPNYIBGYFV-RIYZIHGNSA-N	612.227	3.953	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222559520	LREMTYUQQKZVJX-DEOSSOPVSA-N	576.488	3.740	0	40	KHAB	
COCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222710545	YEIXLICGGWLKFM-NRFANRHFSA-N	557.644	3.575	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223084990	UDMMZLCYGWVKHA-RUZDIDTESA-N	571.671	3.900	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223088038	GRPBYPADYRTCTL-VWLOTQADSA-N	551.665	3.515	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223153990	OQEKBLIBBXVUBN-MHZLTWQESA-N	539.673	3.754	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223175159	DZLVUCDFUSQDJN-XMMPIXPASA-N	590.073	3.999	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223201420	BEYSMBFVIXSTJH-VWLOTQADSA-N	527.618	3.583	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223249346	WRVCZARZYFDYEM-AREMUKBSSA-N	525.646	3.676	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1	223509126	JDEXUGZLLXXHAO-JOCHJYFZSA-N	523.655	3.834	0	40	KHAB	
CCOc1ccc(-c2noc(CNS(=O)(=O)c3ccc(SC)c(C(=O)N4CCCCC4)c3)n2)cc1	223608294	MEJUBXHJBZFAID-UHFFFAOYSA-N	516.645	3.962	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223657217	NYTIUEATBWTZIE-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224153476	PPAQEYXUYYRTPL-OAQYLSRUSA-N	513.582	3.723	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224368301	VIGQCQNFKLYBLU-FQEVSTJZSA-N	517.545	3.554	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)Oc3cc(C)ccc32)cc1	224401338	APKFVBIWDIQCNT-LJAQVGFWSA-N	613.758	3.630	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	224589689	GUVOWWSNCUHEKR-VWLOTQADSA-N	517.692	3.747	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224890936	HUSSWFIYCOPXDU-QHCPKHFHSA-N	554.109	3.703	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccc(C)cc2)cc1OC	225027085	FKVCIVRIQROAQZ-UHFFFAOYSA-N	527.624	3.760	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225351975	VEHHYPFKBUQFNX-NRFANRHFSA-N	572.511	3.864	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225450299	WELZMMBXORROJT-XMMPIXPASA-N	523.646	3.887	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	225458788	JPXONLBHCKEZPT-GOSISDBHSA-N	592.487	3.955	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225470745	CUCSQSHXAZNYPH-XMSQKQJNSA-N	524.083	3.837	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225608673	GIRUJIPLYYZOCI-PGRDOPGGSA-N	534.078	3.987	0	40	KHAB	
COc1ccc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)cc1	257323191	WJCDVEITWRNEPI-UHFFFAOYSA-N	500.039	3.814	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)[C@H](C)C(=O)NC(C)C)cc1	260737495	MJTILDMEZSUTMW-OAQYLSRUSA-N	601.697	3.989	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260896581	NGWBWBSZKHBHGL-LJQANCHMSA-N	524.083	3.613	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	261026232	WMROYMCMIYHUAP-CJFMBICVSA-N	517.692	3.746	0	40	KHAB	
C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@@]3(C)CC[C@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)C[C@@H]3CC[C@]23O[C@@]32CC[C@H](C(C)=O)[C@@]2(C)[C@@H]1OC(C)=O	263617540	OHDJGUWKOIBIKY-IJMWEKQZSA-N	792.960	3.941	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	408616549	AHTCYBCDGNKCMG-UHFFFAOYSA-N	558.609	3.650	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1	408659854	SWOPWGJJUPNFBB-NRFANRHFSA-N	524.570	3.744	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2[C@H]1c1ccc(Cl)cc1	408753804	QKENEHUBPCKKBZ-FFMVHGEESA-N	547.814	3.553	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC	409013797	VQOOIELRJQDIJO-PXLXIMEGSA-N	618.506	3.785	0	40	KHAB	
CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cn(CC(=O)N3CCOCC3)c12	409141700	IPNUEFPYOCARTF-UCQKPKSFSA-N	550.612	3.877	0	40	KHAB	
CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409146018	PRTDGTCGVPADFB-FEYWKWKCSA-N	596.503	3.695	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1cc(OCC)c(OC)cc1Br	409156392	SDRWDBPYQXBADU-IVRZUQNJSA-N	723.646	3.782	0	40	KHAB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)ccc3OCC(=O)O)C2=O)cc1	409167754	JQDPSMSJDJSIPR-RQZCQDPDSA-N	521.345	3.596	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccc(F)cc4)c(I)c3)C2=O)o1	409398212	BXKLLMVRLOPHOW-ODLFYWEKSA-N	619.343	3.920	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4cccc(F)c4)c(I)c3)C2=O)o1	409400710	QHLBTDGEXWGAGZ-GRSHGNNSSA-N	619.343	3.920	0	40	KHAB	
COc1ccc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)cc1OCCCn1cccn1	585279051	CEQQZCCWMZAAAU-SANMLTNESA-N	502.011	3.657	0	40	KHAB	
C[C@@H](C(=O)NCc1cn(C[C@@H]2CC(=O)N(Cc3ccccc3)C2)nn1)c1cccc(C(=O)c2ccccc2)c1	1889303162	ZUIPZWYWVHUYTQ-ISKFKSNPSA-N	521.621	3.978	0	40	KHAB	
COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCCc4ccccc4)C(=O)N23)cc1	2968742	SITVWAKGYBPDQS-XMMPIXPASA-N	541.633	3.775	0	40	KHAB	
O=c1c2cc(N3CCOCC3)ccc2nc(SCc2cc(=O)n3cc(Cl)ccc3n2)n1Cc1ccc2c(c1)OCO2	2976243	DKRLFMKWXPRLLS-UHFFFAOYSA-N	590.061	3.964	0	40	KHAB	
COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O	3335949	ZWPWMYFSIRATBC-UHFFFAOYSA-N	528.926	3.715	0	40	KHAB	
Cc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NC[C@@H]1CCCO1	4030421	USPCJOUIOCBQEX-QFIPXVFZSA-N	547.637	3.670	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)c(C(=O)OCC)c1C	8407553	JDUFSPXJNYYALL-UHFFFAOYSA-N	513.601	3.971	0	40	KHAB	
Cc1ccc(N(C(=O)Cn2nnc(-c3cccs3)n2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1	8666986	MQHZHQDRRSTOSU-XMMPIXPASA-N	501.616	3.938	0	40	KHAB	
CCOC(=O)c1sc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)sc2c1C	9391401	RCXFZSYBDDNLDR-STQMWFEESA-N	523.658	3.893	0	40	KHAB	
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NCCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12	11867041	ZAJTZQFGVBCTKF-IPBJYNAHSA-N	532.637	3.731	0	40	KHAB	biogenic
CCOCCCN1C(=O)C2=C(N[C@@H]1c1ccccc1)N(C[C@@H]1CCCO1)C(=S)N[C@H]2c1ccccc1	12612099	FOSBJXSUUWAZTR-HVCNVCAESA-N	506.672	3.866	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)o1	12704057	ICMINXLDBQKKOC-DEOSSOPVSA-N	504.547	3.682	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)c2ccc(Cl)s2)C(C)C)c1	16043763	IHAXNUYUOCWZQI-FQEVSTJZSA-N	515.053	3.613	0	40	KHAB	
CCOC(=O)C1=C(CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)NC(=O)N[C@@H]1c1ccco1	24014437	BDKSNUYESSFHIH-MRXNPFEDSA-N	509.375	3.522	0	40	KHAB	
O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	30848766	PSHDQHXGCCLYEL-UHFFFAOYSA-N	503.473	3.819	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(Br)cc1	35006142	YBOAQSHATGJFPE-CNSVBDKNSA-N	513.413	3.569	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)c(C)c2)cc1	59852000	JXKPMRGEEYHJSL-UHFFFAOYSA-N	571.721	3.974	0	40	KHAB	
O=C(CCCOc1ccc(Cl)cc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	72140959	DZWWHNHDARWMDE-UHFFFAOYSA-N	558.484	3.649	0	40	KHAB	
C[C@H]1CN(C(=O)c2ccccc2I)CCN1C(=O)c1ccccc1I	97977095	PGMBFJLZSMZGIF-ZDUSSCGKSA-N	560.173	3.883	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	100307109	UJSYMKCEAZQHFK-GKKFRVOYSA-N	586.666	3.970	0	40	KHAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1	100323840	ARWLNSPVLLBQQE-QHCPKHFHSA-N	533.585	3.682	0	40	KHAB	
O=C(CCCCCn1c(=O)c2sccc2n(CC(=O)c2ccc(F)cc2)c1=O)NCc1ccc2c(c1)OCO2	101318920	LAAZRICPPGYVBC-UHFFFAOYSA-N	551.596	3.852	0	40	KHAB	
COCc1nn2c(ncc3c(=O)n(NC(=O)COc4cccc5cccnc45)ccc32)c1-c1ccc(F)cc1	102353892	ZBBMTCDYVUWAQF-UHFFFAOYSA-N	524.512	3.694	0	40	KHAB	
O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1	103010572	YGVBOKCPNQOGCO-UHFFFAOYSA-N	563.476	3.524	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105497139	LMCIKNIWTOCCCM-ZYDFGXJWSA-N	603.491	3.595	0	40	KHAB	
COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(NC(=S)NC(=O)c3ccc(OC)cc3)c2)cc1	112243833	LXLZOPZRWUYLMQ-UHFFFAOYSA-N	579.704	3.794	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	140365321	QVBOCFQIQUGRTF-AWEZNQCLSA-N	550.486	3.580	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(I)c1OCC(=O)Nc1ccccc1	205856592	HBDIWBZPFRGONV-DEDYPNTBSA-N	621.453	3.976	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC	216018287	RQCHMBKZKZNFFI-UHFFFAOYSA-N	611.702	3.745	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1	216231796	MJOGFEUHQDLHBK-UHFFFAOYSA-N	529.640	3.841	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222509678	YNQBZLYMZYQTDJ-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222535087	UYAPCCDJLHTNIV-MHZLTWQESA-N	555.672	3.767	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3cc(OC)c(OC)c(OC)c3)cc2)cc1	222696822	BLGIHVDKGWPJTJ-UHFFFAOYSA-N	530.599	3.559	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222927384	MWOSADVUAFOFGY-INIZCTEOSA-N	572.511	3.863	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223027914	VMWDSQYIQWRBFT-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223079870	LIODCBYFAFIJKX-IBGZPJMESA-N	534.000	3.987	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	223256655	HVRQCCVYGDYUFU-GOSISDBHSA-N	512.047	3.887	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223600475	WVZHFUAXNSTJAT-QFIPXVFZSA-N	524.083	3.837	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223624357	DDJNTPGEMZQSDC-RUZDIDTESA-N	547.718	3.972	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223753538	KULHGPYRHPZDSJ-QFQXNSOFSA-N	565.667	3.915	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223806769	GXBVMCVJPKXNAA-QHCPKHFHSA-N	541.089	3.816	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223935492	XORQPAQTHWPWAZ-QGZVFWFLSA-N	514.475	3.930	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224007529	ALQKAYRXUFVDAX-DEOSSOPVSA-N	517.692	3.802	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2C)cc1	224306093	XUHPRHRMBQMFND-UHFFFAOYSA-N	557.694	3.698	0	40	KHAB	
Cc1cccc(N(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)S(C)(=O)=O)c1	224382473	SMRAVNHQQYTTGT-UHFFFAOYSA-N	585.748	3.945	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224511737	ZFOXEDWTFZCQLE-QHCPKHFHSA-N	531.719	3.864	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224896093	TYLPAFYWXBFZMO-QHCPKHFHSA-N	542.073	3.833	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224996942	OYUKNHDNWCQWRG-QFIPXVFZSA-N	581.691	3.605	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225154958	MFRJONVDLKQYHB-RTBURBONSA-N	552.093	3.947	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1	225414641	ASQHXNNZAZBRPF-GOSISDBHSA-N	518.010	3.838	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225627165	OXFBTOSQHSQQQY-RUZDIDTESA-N	574.099	3.509	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225668643	HEPRDYCXXNCEPP-MRXNPFEDSA-N	516.010	3.574	0	40	KHAB	
Cc1c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c(=O)n(-c2ccccc2)n1C	225741162	QAGXCEUKBKXCCH-UHFFFAOYSA-N	506.609	3.710	0	40	KHAB	
Cc1n[nH]c(C)c1CCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1	257301868	SAGRELCIERAUDN-SANMLTNESA-N	503.043	3.549	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	260964049	LKCJMJAIXAXEGL-OALUTQOASA-N	585.508	3.698	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	260990321	PUECAVRQMYRIDI-SQJMNOBHSA-N	517.692	3.882	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	261066997	OVHKUEGZYGLBEN-QGZVFWFLSA-N	554.507	3.556	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1C	408597545	XKOFJRIJFSLSJF-UHFFFAOYSA-N	528.583	3.926	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)Cc2ccccc2)cc1C	408613979	XAGYXUFPVSVRPK-UHFFFAOYSA-N	554.621	3.797	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccccc1C(F)(F)F	408687782	PINMEPWBMBWAQD-XJWJWMFXSA-N	512.484	3.606	0	40	KHAB	
COc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1I	408903690	WKMBPGZMCXQANX-ZSOIEALJSA-N	513.154	3.833	0	40	KHAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)c(OCC)c1	408949165	SBVBGGDMKCUNIN-MJRUJHQZSA-N	552.649	3.613	0	40	KHAB	
C[C@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	409000748	FQQMZKIZYOVWFT-NDXORKPFSA-N	526.440	3.876	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(I)c1O	409163246	OEAZYPUTWNZPBW-CXUHLZMHSA-N	524.336	3.989	0	40	KHAB	
CCCc1nnc(SCC(=O)N2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)C[C@H](C(C)C)[C@H]2c2cccc(OC)c2)n1CC	643913214	LIRQSBZBSQKXKL-CVZZKDDISA-N	677.909	3.589	0	40	KHAB	
C[C@@H]1O[C@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	2060999706	KEOITPILCOILGM-OEMDGJTPSA-N	750.967	3.521	0	40	KHAB	
O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)Nc1ccc2c(c1)CCC2	2651758	BZDAVJJFFQKQAE-UHFFFAOYSA-N	508.552	3.543	0	40	KHAB	
Cc1c(NC(=O)[C@H](C)OC(=O)C[C@@H]2c3ccccc3CCN2S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	3222966	SGMPTWZLLVJLHO-WXVAWEFUSA-N	588.686	3.733	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)O[C@@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1	3271213	VYYZHOUELKEMRS-AWEZNQCLSA-N	501.388	3.507	0	40	KHAB	
CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]21	6544868	VYXWNPGKYXPJNL-RCSCAUKDSA-N	526.589	3.744	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1	6631416	BHWJVLRUYDEOOB-NRFANRHFSA-N	525.631	3.534	0	40	KHAB	
CCOC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCCC[C@H]3C)cc1)n2C	9393375	FHXRTPNBKWKHDW-DPQBTTMVSA-N	501.630	3.721	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1	12479846	TWQMEAGCVBWJLY-LXFBAYGMSA-N	513.598	3.505	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1	12711149	WUCRKBIPBMUZGR-QHCPKHFHSA-N	521.643	3.897	0	40	KHAB	
COc1ccccc1NC(=O)[C@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	15276601	JCHVFIQQFQGZCD-HNNXBMFYSA-N	514.522	3.685	0	40	KHAB	
CCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1C=C(C)C2(C)[C@H]2C(=O)N(c3ccccc3OCC)C(=O)[C@H]12	17245796	GZPLGBMBZBCHRF-JEXVVCLHSA-N	514.578	3.991	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1	19856701	ZWXRIOPQMOAPSG-UHFFFAOYSA-N	515.657	3.860	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)c1	19856749	MNUXTVDGLWBPOI-UHFFFAOYSA-N	507.612	3.610	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccc(C)cc1	20060789	WNZVERIESYLLBS-UHFFFAOYSA-N	511.619	3.995	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)cc2c1	20080014	UQLORGJESYJRFP-MHZLTWQESA-N	513.646	3.611	0	40	KHAB	
COc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1	20107229	IOUFQPZQEUVPIR-UHFFFAOYSA-N	509.466	3.749	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	28209585	AFBIUOARVBEKOJ-AREMUKBSSA-N	517.651	3.609	0	40	KHAB	
Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)[C@H](CCC(N)=O)NC(=O)c4ccc(F)cc4)cc3)sc2c1	44460039	IATMGJKVZSBICW-QFIPXVFZSA-N	548.596	3.957	0	40	KHAB	
CCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	44904144	JWUFSQXZXOCUIQ-UHFFFAOYSA-N	522.465	3.769	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1	59646641	ZRGNXNRFLKLURW-UHFFFAOYSA-N	605.760	3.662	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1	70705239	COQOVWCOLFFINH-YDXRHMNESA-N	554.990	3.914	0	40	KHAB	biogenic
CCOC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3n2C)c1	100338103	DUWRPEWATVTVPU-MUAVYFROSA-N	595.660	3.564	0	40	KHAB	
COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3Br)[nH]c2=O)cc1Cl	101511762	VJGDLPCYHMYDBW-UHFFFAOYSA-N	544.836	3.758	0	40	KHAB	
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCc1cc(Br)cc2c1O[C@@H](c1ccccc1)OC2	103129108	LWOWTSMSZYMTLL-VWLOTQADSA-N	523.339	3.804	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NC(=O)NC13CC4CC(CC(C4)C1)C3)n2CC	104820952	ODRVMOXWWMNYRK-UHFFFAOYSA-N	547.747	3.973	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1O	150418105	DNISARRUYKAXRB-UTONBFNKSA-N	676.796	3.826	0	40	KHAB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)N(COC(=O)[C@@H](Cc4ccccc4)NC(=O)OC(C)(C)C)C(=O)[C@@H]3[C@H]12	150421817	NHRGBYUCNXYHPJ-XQPNGIDZSA-N	826.900	3.524	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC)cc1	163699400	IQMBDCYHJQODQN-VMOHIOPYSA-N	744.345	3.941	0	40	KHAB	
COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1S(=O)(=O)N1CCCCC1	216018972	XBCFSXNWPGSNAI-UHFFFAOYSA-N	570.133	3.704	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	222561958	DWLZKPDHSHPWOK-VWLOTQADSA-N	546.064	3.940	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	222869408	PVNZXMDQMNRLLZ-QHCPKHFHSA-N	524.083	3.755	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(C(C)(C)C)ccc3O2)s1	222893508	IUCRUURZCHFYGS-HXUWFJFHSA-N	592.721	3.704	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	222989869	GGJXIHQQUIXRED-QFIPXVFZSA-N	517.692	3.965	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223027761	CAKUXYAOCQRXSQ-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223030988	ZZZTUAAAEIBGEN-FQEVSTJZSA-N	500.448	3.621	0	40	KHAB	
CC(C)CNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223292905	WHBRLSOIAPQVLW-SSEXGKCCSA-N	579.719	3.629	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223422275	DJHLCZBPKRPNAU-SANMLTNESA-N	525.646	3.676	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223422960	OFIPPMZGQXALBS-MHZLTWQESA-N	539.673	3.930	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223805868	BRDHWCPIKIKLAS-NRFANRHFSA-N	538.066	3.558	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224316531	KCSZZGGJORAKKH-MHZLTWQESA-N	597.709	3.919	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224861649	KVGNFAXAVSKZQQ-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224922185	LPEIRQNLAGPDOK-QFIPXVFZSA-N	554.109	3.703	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225098729	FRETVHWAOHYVGH-QFIPXVFZSA-N	503.665	3.575	0	40	KHAB	
Cc1n[nH]c(SCCNC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)n1	226019762	FSUSSVUXSYNLEZ-UHFFFAOYSA-N	514.460	3.519	0	40	KHAB	
CCOC(=O)[C@H]1[C@H](c2ccc(Cl)cc2Cl)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	248265521	DLDWYWNGRFUJDX-RAZVHJQOSA-N	542.256	3.541	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260776232	JQDZWKOGRLOUMT-GOSISDBHSA-N	507.603	3.515	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	260882350	JAHXKRHCVXNFKC-LJQANCHMSA-N	524.083	3.613	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@H]3COc4ccccc4O3)Oc3ccc(C(C)(C)C)cc32)cc1	260892988	FUVQAAXULILEHI-IDISGSTGSA-N	552.649	3.905	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260975781	NGJCTNPTBXWJID-GOSISDBHSA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	261050288	ZZXCSGOUFONYRM-IRXDYDNUSA-N	514.475	3.946	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)Nc1ccc2c(c1)OCCO2	408635750	IGEVPKGHBBEGIA-UHFFFAOYSA-N	514.987	3.876	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1cccs1	408828263	JIDJZJBTHBAYJP-HVQRGMKJSA-N	516.600	3.695	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409092587	XEJPFTVJLIRQDD-OOIVEFLKSA-N	576.538	3.945	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C4\C(=O)Nc5ccc(Br)cc54)c(=O)n32)c1	409112949	MQNHUTXJHDESIP-MYXKAAJQSA-N	601.482	3.967	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(Br)c1OCC(=O)OC	409140568	JHGLVNHEASHEMQ-HMAPJEAMSA-N	634.505	3.911	0	40	KHAB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(C)c(C)c2)c1	409382502	NTYVDQSLKCWXBO-DNQXCXABSA-N	521.522	3.795	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	680324	MGBNKMXIRKEXOE-KQQLFIIESA-N	517.607	3.619	0	40	KHAB	
C[C@H](CCc1ccccc1)NC(=O)CSc1nnc2n(C)c(=O)c3c4c(sc3n12)COC(C)(C)C4	2225383	QZIUOQXAVIQRFP-OAHLLOKOSA-N	511.673	3.724	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)N4CCCc5ccccc54)cc3C2=O)cc1	3411848	ATLOQWHHOHQXGV-KRWDZBQOSA-N	511.534	3.970	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)N[C@@H]3CCCc4ccccc43)c2)cc1	4528691	ICTPGSGAGLCWMF-HSZRJFAPSA-N	510.568	3.552	0	40	KHAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1	6134236	PPDRIKWLVOOPHZ-OAQYLSRUSA-N	513.595	3.522	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@@H](C(=O)NC(C)(C)C)c3ccncc3)n2)cc1	6279828	LAFAQHSNEXYAMR-RUZDIDTESA-N	515.593	3.867	0	40	KHAB	
COc1ccc(CNC(=O)CC[C@H]2N=C3c4ccccc4N=C(SCC(=O)NCCc4ccc(OC)c(OC)c4)N3C2=O)cc1	8608856	YNQOYRJZRYGFOQ-AREMUKBSSA-N	629.739	3.860	0	40	KHAB	
COc1cccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2cc(C)ccc2OC)c1	10300039	UOYRKVLKUTWLNS-UHFFFAOYSA-N	500.573	3.863	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@@H]3C)c2)cc1	13137254	GJYDZFQZYTYMGU-SFHVURJKSA-N	523.677	3.541	0	40	KHAB	
Cc1ccc(CNC(=O)CCNC(=O)c2nc(S(=O)(=O)Cc3ccccc3Cl)ncc2Cl)cc1	46086305	LKLQNNQWWLXNRO-UHFFFAOYSA-N	521.426	3.502	0	40	KHAB	
COc1ccccc1Cc1nc(-c2ccccc2)nn([C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c1=S	59364699	FGNLENOTGHPLKF-FEWUNMPKSA-N	639.683	3.530	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCCc1ccc(OC)c(OC)c1	70706937	AROXQSYUOSPXAV-NBCYCUORSA-N	539.698	3.942	0	40	KHAB	biogenic
COc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2ccco2)cc1OC	98049269	RXXPWVMWMIEAPO-UHFFFAOYSA-N	564.664	3.554	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)cc1OC	100276623	VGCWFPBXJWOGMS-SANMLTNESA-N	548.600	3.681	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)cc1OC	100276804	YQNMBOZUCSYWTD-UFHPHHKVSA-N	580.661	3.694	0	40	KHAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)cc1	100293254	ZDDBUQYMYJKSDE-FREGXXQWSA-N	569.662	3.634	0	40	KHAB	
O=C(N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O)OCc1ccccc1	100479542	BPPIEMLIAXQPKL-AWEZNQCLSA-N	567.117	3.524	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C[C@@H]3CCCO3)cc2)sc2c1CCN(C(C)C)C2	100910975	LPOAMGAQSAXYIL-IBGZPJMESA-N	549.715	3.743	0	40	KHAB	
COC(=O)C1=c2s/c(=C\c3ccccc3OC)c(=O)n2C(N)=C(c2nc3ccccc3s2)[C@H]1c1ccccc1OC	102785840	CEXDWGFJTPHMSR-HDMRQQGGSA-N	583.691	3.771	0	40	KHAB	
CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2CC)cc1	102923117	BYCFDMZZOXSLFZ-UHFFFAOYSA-N	576.701	3.501	0	40	KHAB	
O=C1[C@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2	103525735	FJMKGXIUJXDRSC-NHNGLUSSSA-N	554.990	3.760	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O	103538446	YCGSGWVEFHDMJF-XDRYYISASA-N	554.990	3.776	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	103904208	UMWQXOYNQCPRCF-LMVGNEGFSA-N	541.629	3.620	0	40	KHAB	
COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)cc3)CC2)c1	104146994	ZJIBRDLKGARXCU-UHFFFAOYSA-N	564.664	3.810	0	40	KHAB	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2=O)=N1	106016882	AAEBLYAWBVDPSE-YIECNSLDSA-N	619.143	3.654	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	106581921	SPAILGKDFRUUDX-BHSBJAHRSA-N	561.454	3.950	0	40	KHAB	
CCOC(=O)C1=CC2[C@@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@H]3C1[C@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@H]21	150386175	CNHKOPBFZVYGQI-YMXMZVNRSA-N	722.273	3.556	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	222542162	YBTLLHGNABXXCU-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222588743	PANNBAWOQCVZLC-OAQYLSRUSA-N	538.066	3.557	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222662059	BROIEQCLRZYLFK-DEOSSOPVSA-N	618.550	3.618	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2	222677017	CJGZYKWCFKTFKI-DEOSSOPVSA-N	616.534	3.720	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1	222800864	ARCNNBPUASUIAE-HSZRJFAPSA-N	537.682	3.979	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(C(C)(C)C)ccc3O2)s1	222893440	IUCRUURZCHFYGS-FQEVSTJZSA-N	592.721	3.704	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223164145	VHMACNYLBPLVRZ-DLBZAZTESA-N	542.471	3.686	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223484455	ZJCGNNJJXMPAKR-HHHXNRCGSA-N	537.682	3.628	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	224117987	GOBOHWZCYKVYML-RUZDIDTESA-N	511.619	3.965	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224295826	RDCVCISJDCPXFB-OAQYLSRUSA-N	538.066	3.558	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224615363	PFPXSCBSCUASMA-RUZDIDTESA-N	513.704	3.978	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	224686940	RVDIZWPOSPMOSM-INIZCTEOSA-N	574.925	3.819	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1	225189171	LFGYRAHDSBDXMR-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225345580	NJAFQAMXSUVMMS-AREMUKBSSA-N	529.703	3.880	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260707358	BVFXMEYEAMIPLB-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(OC)c1)[C@H](Cc1ccccc1)C(=O)NCC(C)C)c1ccc2c(c1)OCO2	261105349	XATUBAQIGOPYKX-MUUNZHRXSA-N	609.745	3.992	0	40	KHAB	
Cc1ccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC[C@H]2CCCO2)c(C)c1	408575871	LIHNKIYZQMWWDE-GOSISDBHSA-N	513.392	3.638	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC)c(=O)n2[C@H]1c1ccc(F)cc1	408819215	ZVKUTMQDINRYTC-WLJFKGHSSA-N	500.979	3.990	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cccc1OC	408935456	FNCILEUROZBUGQ-MZANGIHLSA-N	594.686	3.536	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(Sc5nc(C)cc(O)n5)o4)c(=O)n32)c1	409104461	ZVRNHEBUODZEQD-BKVHRCCISA-N	578.672	3.744	0	40	KHAB	
CCOC(=O)c1cc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)ccc1Cl	409197524	HVAYNYOSMKEMJE-UHFFFAOYSA-N	516.023	3.660	0	40	KHAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1)N1CCC(c2ccncn2)CC1	643558986	YBOPDIVZPSTSLI-UHFFFAOYSA-N	519.690	3.577	0	40	KHAB	
Cc1ccc(N2CCC(O)(CN3CCC4(CCCCNC(=O)c5ccccc5OCCNC4=O)CC3)CC2)cc1	643568979	XOTTWFDDUQOFIR-UHFFFAOYSA-N	548.728	3.517	0	40	KHAB	
COc1cccc([C@@H]2[C@@H](C(C)C)CN(C(C)=O)C[C@H](OC)[C@@H](O)[C@@H](O)COCCCCN2C(=O)c2ccccc2OC)c1	643583949	PXGGDRPKIAZWBR-HJJSHCOASA-N	600.753	3.555	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)OCCO3	1222215	VYPIYNSTKHIWEJ-UHFFFAOYSA-N	534.590	3.504	0	40	KHAB	
CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1326022	ZDLZLRNGJQCGAC-RUZDIDTESA-N	523.597	3.883	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	1362075	JOZCHKHJXUECBA-SANMLTNESA-N	529.576	3.605	0	40	KHAB	
CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OC)=C(C)N=3)c2ccccc21	2059911	CPVMCUKYPPSAOT-VFJWVMJUSA-N	522.026	3.579	0	40	KHAB	
COc1ccc(OC)c(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc4c(cc32)OCCO4)c1	2689847	ZZVCAWAYWNSDBA-UHFFFAOYSA-N	500.507	3.660	0	40	KHAB	
CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CC[C@@H](C)C3)[C@H]1CCS(=O)(=O)C1	3383751	BQJKAGCDBFSVCP-QUCCMNQESA-N	559.779	3.953	0	40	KHAB	
O=C(OC[C@@H]1O[C@@H](n2ncc(=S)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1	6143113	SZFMEFKXFONLHR-BELIEFIBSA-N	573.583	3.506	0	40	KHAB	
CCc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@@H](C)C(=O)OCC(=O)Nc1ccccc1CC)C2=O	6166164	WESNZQLLQVHDIK-IBGZPJMESA-N	585.613	3.773	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1	6462182	GYCZZFPNMVRFLS-FQEVSTJZSA-N	513.595	3.665	0	40	KHAB	
CC[C@@H](C(=O)NCc1ccccc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cc(C)ccc1OC	6631869	CKMSBQDERSOSEZ-QHCPKHFHSA-N	516.577	3.924	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)cc3Br)c(=O)n2[C@H]1c1ccc(Cl)cc1	8424766	WYZVFVVVYLCBRU-KEBMYNNESA-N	563.857	3.928	0	40	KHAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1	12473722	RAMFDSGUUDJKJR-HSZRJFAPSA-N	517.586	3.976	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	12479808	VFXCWQWPUPRKPV-CUBQBAPOSA-N	513.598	3.505	0	40	KHAB	
CCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)ccc1OCC(=O)N1CCCCC1	12871856	XJCHKEWQDHPFGT-SFHVURJKSA-N	511.575	3.619	0	40	KHAB	
CSCC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N(C)Cc1ccc2c(c1)OCCO2	12980112	KYIMGIUGOXPMMU-SFHVURJKSA-N	518.579	3.535	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(Cc1ccccc1OC)C(=O)Cn1nnc2ccccc21	13023699	YNFTYESMJNIMHM-SANMLTNESA-N	500.603	3.910	0	40	KHAB	
COC(=O)c1c(NC(=O)CSC2=N/C(=C/c3cnn(C)c3)C(=O)N2CC(C)C)sc2c1CCCC2	22840227	VOHCJHUJZCUWFV-RQZCQDPDSA-N	515.661	3.714	0	40	KHAB	
COc1cc(OC)cc(C(=O)Nc2ccc(C(=O)NCCCN3CCN(c4ccccc4)CC3)c(O)c2)c1	32914529	YPBVOFICERJLLD-UHFFFAOYSA-N	518.614	3.604	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Br)cc2)cc1	59837873	FUXYKPXMRIMAQT-UHFFFAOYSA-N	614.971	3.860	0	40	KHAB	
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4sc(C(=O)OC(C)C)c(C)c4C(=O)OC(C)C)CC3)nc21	98008167	WFNQYNOBQNYMTC-UHFFFAOYSA-N	630.749	3.529	0	40	KHAB	
CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)ccc1OC	100095491	HZGPNAZTBJQOAK-UHFFFAOYSA-N	524.020	3.618	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1ccc(SC)cc1	100226946	VZQQZQGFFIHFEV-MGXIGDRJSA-N	596.734	3.848	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(Br)cc1	100263982	VZJAJXKPMDFAJV-JWWRODRKSA-N	561.841	3.943	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1OC	100308506	IZWZKQYWQIGNOZ-DEOSSOPVSA-N	563.611	3.685	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc([C@H]4SCC(=O)N4CCc4ccccc4)cc3)CC2)cc1	113634579	HOYLNBSXBVYXNE-GDLZYMKVSA-N	549.718	3.958	0	40	KHAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	140119652	BCPPAKMAESLPEG-UHFFFAOYSA-N	522.608	3.716	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	150450191	BFPUTOLDOXKQRH-FFMVHGEESA-N	622.291	3.758	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1	222877273	BLWMFPZAZLTKIH-QHCPKHFHSA-N	507.656	3.705	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223307950	CUDAVLYQHNQZPW-SANMLTNESA-N	575.106	3.868	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223312414	JQMMWSWXSQVGPS-HXUWFJFHSA-N	558.484	3.822	0	40	KHAB	
CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223324861	PPKSROMEOPKROV-NDEPHWFRSA-N	519.667	3.966	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223664092	FSBVJAZJSFZJRX-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2cc(Cl)ccc2OC)cc1OC	223721523	WAJHWIPTLGXVMO-UHFFFAOYSA-N	549.045	3.894	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223959215	XCGLPLMHIXKGBO-XMMPIXPASA-N	517.692	3.802	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	224032249	VPWMACYQRFVEJK-JOCHJYFZSA-N	553.681	3.594	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224090638	UUCSETUUOYLAMF-IBGZPJMESA-N	550.519	3.734	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2C)cc1	224306318	XFWYYLOKOWVVCV-UHFFFAOYSA-N	557.694	3.698	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224409325	FUFRUFKRPSHOPB-RUZDIDTESA-N	583.682	3.875	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224643616	BOXKEXVGIZDYNW-VWLOTQADSA-N	517.692	3.739	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224716888	DHEURYBNWNOWIK-OAQYLSRUSA-N	512.047	3.825	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224723651	CPXHNPVNMBCTMK-XMMPIXPASA-N	536.094	3.888	0	40	KHAB	
COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1	224950675	VXFLLVFGBWCVQS-IBGZPJMESA-N	536.094	3.835	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225592668	VYRZJVRELDSXQV-HHHXNRCGSA-N	521.683	3.782	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)c1	225653357	ZVOKTGBJIBOXKE-NRFANRHFSA-N	541.645	3.972	0	40	KHAB	
C[C@@H]1O[C@H](O[C@@H]2CO[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	248340664	VGUPGGKBLLIMNO-PDTNQVEHSA-N	750.967	3.521	0	40	KHAB	biogenic
CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	260758555	LELXGHISBLDNQE-HHHXNRCGSA-N	521.683	3.710	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	260867905	ARJDRDDQHMEHHY-JPYJTQIMSA-N	568.534	3.946	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3Cl)c(OC)c2)C1=O	408548294	FWAXSGYEIUPABW-LZYBPNLTSA-N	556.740	3.598	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)C1=O	408548311	GCIWJWUWHKCEOZ-CXUHLZMHSA-N	524.165	3.856	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)cc(C(=O)OC)c1	408615869	UASVSGVQVCNRJZ-UHFFFAOYSA-N	546.985	3.756	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OCC)=C(c1ccccc1)N=2	408990988	XGSWFAZWAQSHRD-CALWQIHWSA-N	568.651	3.878	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n2[C@@H]1c1ccccc1OC(C)C	409015340	OUCIGHZTVLAEFA-OCEWKHMESA-N	536.650	3.529	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC	409041148	ZHLOSRRBWTUCGM-PBMMVTTKSA-N	506.624	3.986	0	40	KHAB	
CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1	409174685	NVUXKZQAGRVTKS-UHFFFAOYSA-N	502.438	3.959	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	409270017	NSFJTVWBHKHORT-CINCIDGWSA-N	551.665	3.645	0	40	KHAB	
CN1CCN(C(=O)CCN2CCCC2=O)CCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1=O	643567508	IWSUWILJOPVKTD-UHFFFAOYSA-N	526.637	3.645	0	40	KHAB	
Cc1ccc(F)c(NC(=O)CN2CC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)c1	1615129975	YCVSKJFMPQSOIK-RWPDHJIBSA-N	576.713	3.754	0	40	KHAB	
COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(OC)c1OC	2683412	XDLKIKKQLJJMLF-YMSBRDKKSA-N	554.690	3.935	0	40	KHAB	
CCn1cc(C(=O)Nc2ccccc2Br)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21	3450973	XSBAKCLGQVXOPP-UHFFFAOYSA-N	515.383	3.844	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(OC)cc1	3669872	QLBJIOUCDVEMPM-MZANGIHLSA-N	540.597	3.673	0	40	KHAB	
COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	6238797	IQQIRALNDBKOCJ-UHFFFAOYSA-N	524.526	3.574	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1OC	6462024	HFTYDEGCKQBXTN-OAQYLSRUSA-N	543.621	3.673	0	40	KHAB	
CC[C@@H](Sc1nc2cc3c(cc2c(=O)n1CCCCCC(=O)NCc1ccc2c(c1)OCO2)OCO3)C(=O)NCCCOC	8673733	NKJCZDAXDKVDKD-HHHXNRCGSA-N	626.732	3.754	0	40	KHAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2c(C)cc(C)cc21	8958489	WWDUTCGONHIMMK-OTKNUSCSSA-N	517.673	3.505	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1C	12483688	MXXZFTMXITWQHZ-MUAVYFROSA-N	527.625	3.814	0	40	KHAB	
O=C(CNC(=O)c1ccccc1F)Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1	13135373	YGCOJPHCMBQVAR-UHFFFAOYSA-N	506.353	3.758	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4OC)CC3)cc2c1	19940349	FFPQIFMNUFZVAJ-MHZLTWQESA-N	529.645	3.949	0	40	KHAB	
COc1ccc([C@@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	20011215	AHVXYGHWACDBCD-LJQANCHMSA-N	528.627	3.789	0	40	KHAB	
C=Cc1ccc(Cn2nc3n(Cc4ccc(C)cc4)c(=O)c4ccc(C(=O)NC(C)C)cc4n3c2=O)cc1	35481586	ODLUIAOGAYSREJ-UHFFFAOYSA-N	507.594	3.997	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1	60015849	WCZXBZNTKFMVEX-UHFFFAOYSA-N	545.683	3.833	0	40	KHAB	
O=C(CSc1nnnn1CCn1nnnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(OC(F)(F)F)cc1	98005851	RYESGCKAVSURQP-UHFFFAOYSA-N	664.574	3.619	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	100189839	GFQRMPUKWQWYDM-LMSRTUJASA-N	552.649	3.700	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	100306023	FTLDHAZMOISBGM-QTQKINJDSA-N	528.561	3.803	0	40	KHAB	
COc1ccc(OC)c([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)c1	100314225	MPLFTBBHLFWDNP-DEOSSOPVSA-N	551.669	3.905	0	40	KHAB	
CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(CC)cc2C(=O)N(Cc2ccccc2)C(C)C)CC1	102920510	QJDZJEPCEIVTBD-UHFFFAOYSA-N	539.702	3.863	0	40	KHAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3nc2SCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1	150481291	LERZGKNSLBOBQL-UHFFFAOYSA-N	674.852	3.592	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	222611666	GLUXJBHJUJXTSX-DEOSSOPVSA-N	576.488	3.740	0	40	KHAB	
COCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222797674	DPYAECQGEJDAOJ-NRFANRHFSA-N	550.121	3.627	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	222841238	HVMPHYOJXBOFKJ-VWLOTQADSA-N	517.692	3.882	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	222870292	ZXYBOCYWSBDCSG-VWLOTQADSA-N	525.671	3.946	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223223990	NLOLWRZPDINBPF-LJQANCHMSA-N	552.093	3.601	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223303238	XAKCOLPTIZUNPL-AREMUKBSSA-N	575.106	3.868	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223359257	RIGZZNVSOUZAIN-KRWDZBQOSA-N	572.511	3.864	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223371296	UZUMLEMJCICQGW-IZEXYCQBSA-N	642.174	3.805	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2nnc(SCC(=O)OC)s2)S(=O)(=O)c2ccc(SC)cc2)cc1	223451489	ZCVIQKMMTHIPKO-UHFFFAOYSA-N	568.724	3.758	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	224118044	GOBOHWZCYKVYML-VWLOTQADSA-N	511.619	3.965	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224155283	QVYDSDWTLXKKTN-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224353524	LYRKOHDYOOWZQB-XMMPIXPASA-N	553.100	3.958	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(F)cc3)Oc3ccc(Cl)cc32)cc1	224513585	UPTMDTPJLMCOBY-QHCPKHFHSA-N	504.967	3.939	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224625807	SYQKDJRRGZNMDF-MRXNPFEDSA-N	544.899	3.810	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224661907	ZIBGETMGPGVDDZ-GOSISDBHSA-N	539.073	3.568	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	224677929	DGHQKCOEZOVTFG-QHCPKHFHSA-N	508.084	3.994	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224937382	YKCMDJXKZMIUTO-XMMPIXPASA-N	547.718	3.830	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224940231	UCZITYSSVFKIKU-AREMUKBSSA-N	543.636	3.896	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224992410	HFUYTDORXNUUTG-RTBURBONSA-N	538.508	3.856	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	225202977	SKKGXCMZBCDYEE-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225540463	ORBFOKBBOHGSAQ-NDEPHWFRSA-N	550.725	3.611	0	40	KHAB	
Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)c1	225643537	DASWABZBHFFRAT-DQEYMECFSA-N	500.632	3.713	0	40	KHAB	
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]2C1	253480980	CFAJIMXUZRPYDP-MXNNAMMBSA-N	634.807	3.732	0	40	KHAB	biogenic,in-vitro
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)n2)[nH]n1	257280205	OJYFCOOUMKBMMY-LJQANCHMSA-N	509.058	3.752	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4nc(C)cc(O)n4)c3)C2)cc1C	260723003	WEFQYYSGHGSHGL-FQEVSTJZSA-N	510.616	3.904	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	260996793	QXUIQNYGYREGRN-SFTDATJTSA-N	525.671	3.801	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	261037264	KEOHMVSZXMXSKX-SJORKVTESA-N	542.471	3.686	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(C)cc1	408624345	SOKFYDOFRBACFH-UHFFFAOYSA-N	530.574	3.768	0	40	KHAB	
O=C(COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)Nc1ccc(Cl)cc1	408689424	ZBZDUTYBUDUXFW-HDLCADABSA-N	500.938	3.714	0	40	KHAB	
Cc1ccc(NC(=O)CN(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)c(C)c1	408769708	ZWBBSDRUPRUJLK-UHFFFAOYSA-N	504.612	3.935	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(Cl)c(O)c(OC)c3)c2=O)=N1	408873291	SJJHAINRALOJOR-MFUBYVTQSA-N	573.067	3.963	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OCC)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408914861	YGDGXLGBFSQQPD-GOOXQAOHSA-N	552.649	3.613	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1	408925030	RYMMFQAQXUAEHE-UHFFFAOYSA-N	517.629	3.518	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccccc1	408984051	HVTUJFQGGBICLP-JNWJWRTLSA-N	526.614	3.953	0	40	KHAB	
CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(OC)c(OCC)c2)C1=O	409013023	SIJJNZHXGRCFQW-RSYJBZMQSA-N	505.330	3.686	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC)cc4OC)c(=O)n32)cc1	409034439	QOJHNYUGNIPOFB-AQIZGWBQSA-N	522.623	3.603	0	40	KHAB	
COC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1Br	409091912	VQUGTIGDNUCZFD-AWNIVKPZSA-N	551.209	3.751	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c2=O)=N1	409150871	DQSHCUORTODZJX-YLKQWKBVSA-N	714.635	3.596	0	40	KHAB	
COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1OC	409225228	NQACKUQDXQHNGF-ZDLGFXPLSA-N	567.357	3.771	0	40	KHAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCCN2CCCCCC2)CCC(=O)N(Cc2ccccc2)CC(=O)N1	643572112	ODKOIKCCPCXZPJ-KYJUHHDHSA-N	619.807	3.510	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1	922719	TXRFSFAKJVFOMU-HHHXNRCGSA-N	515.618	3.705	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	1325105	PHTUMLNHTXBBCA-UHFFFAOYSA-N	542.571	3.684	0	40	KHAB	
Cc1cc2cc([C@@H](c3nnnn3Cc3ccco3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2cc1C	1381914	QGAZISYNVVDWTM-SANMLTNESA-N	501.635	3.812	0	40	KHAB	
CCOC(=O)c1c(-c2n[nH]c(=O)c3nn(-c4ccc(C)cc4)c(C)c23)nn(-c2ccc(Cl)cc2)c1N	3850646	AXRXAPMEYQLDTJ-UHFFFAOYSA-N	503.950	3.991	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](c2ccc3ncccc3c2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1	6136595	AENJPKSVAQYBHS-MHZLTWQESA-N	610.652	3.814	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)cc2c1	6282617	XMVAWELRKDMEQI-IGKIAQTJSA-N	514.630	3.746	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)N1CCN(c2ccccc2F)CC1)OCO3	6445586	CTLVFHOUHLHSRU-AREMUKBSSA-N	531.592	3.799	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)c(F)c1	8810928	DOBWJICDZXWABU-UHFFFAOYSA-N	506.483	3.822	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21	12479871	YFNOCLYEZVYMIA-AMGIVPHBSA-N	501.562	3.636	0	40	KHAB	
CCN(CC)C(=O)[C@H]1CCCN(C(=O)Nc2cccc(NC(=O)N3CCC[C@@H](C(=O)N(CC)CC)C3)c2)C1	20608553	GTXUYBSESUVRSZ-SZPZYZBQSA-N	528.698	3.911	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)c1	22281720	GLHXRRCHQRWYPC-FQEVSTJZSA-N	500.642	3.780	0	40	KHAB	
Cc1nc2sc([C@H](c3cccc(Br)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1	22627346	WCBKGCPESAKAGD-KRWDZBQOSA-N	502.394	3.708	0	40	KHAB	
CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1	32960932	UNNFDVCBAOASHC-UHFFFAOYSA-N	527.046	3.562	0	40	KHAB	
O=C(NCc1ccc(CN2CCCC2)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	44872415	DINDPCYWPZNFAQ-MHZLTWQESA-N	505.640	3.696	0	40	KHAB	
CCn1cc(C(=O)NCc2ccc(SC)cc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338530	LFDKYIHZVKXFKH-UHFFFAOYSA-N	527.716	3.683	0	40	KHAB	
O=C(/C=C/c1ccc(S(=O)(=O)NC2CCN(C(=O)c3ccccc3)CC2)cc1)NC1CCN(C(=O)c2ccccc2)CC1	97981238	XSPUBWORCAXNJB-DTQAZKPQSA-N	600.741	3.704	0	40	KHAB	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)CCCC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC	98045576	FTQDSPRXMXHMKC-XMMPIXPASA-N	547.608	3.965	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)CC1	100250672	HRSHROSDDXIGIO-UHFFFAOYSA-N	558.498	3.997	0	40	KHAB	
COc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335120	ZNNMMANATMOFKC-NFQMXDRXSA-N	579.679	3.584	0	40	KHAB	
COc1cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccc(C)cc2)ccc1-n1cnnn1	100353071	ZKXBHDNEKMSXQL-GDLZYMKVSA-N	567.654	3.661	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1	103033480	ZQJSEHCYGMCDRE-LJQANCHMSA-N	551.621	3.673	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	103750946	MGHSUEXPZPVHMJ-PMPAQKPWSA-N	557.024	3.588	0	40	KHAB	
COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)S(=O)(=O)c1ccccc1	140341460	NUQFFWHPWLCSGD-UHFFFAOYSA-N	581.676	3.737	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222453296	NNZQOTNDWMIRKB-XMMPIXPASA-N	545.702	3.644	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	222455265	ICFGRLBSTKSVCS-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	222610587	WPTURXFUKYUTBJ-VWLOTQADSA-N	602.551	4.000	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1	222727622	CAUMHPJUUSXYEP-UHFFFAOYSA-N	582.498	3.826	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	222904663	WIKXORSOHGBMLZ-KRWDZBQOSA-N	514.475	3.745	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223110827	GUKMXDGAZFMBFB-LJQANCHMSA-N	538.508	3.857	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	223434465	INYNFRHKTZEPJY-AREMUKBSSA-N	539.654	3.807	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223617656	FYDKIUDXOJYKIP-HSZRJFAPSA-N	574.486	3.914	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223663117	ISZDJOREYIEKNG-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1	223791859	GRRWNTFJKQYSES-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223861206	DWQSQQZIXUZAJH-CYBMUJFWSA-N	522.401	3.591	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223959362	PLMFGAAUAQYCMI-RUZDIDTESA-N	517.692	3.802	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224218894	FZGRLTDRMYMCGT-KRWDZBQOSA-N	514.475	3.949	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	224503314	OSOOOCAIXMNICD-JOCHJYFZSA-N	515.720	3.982	0	40	KHAB	
COc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1Cl	224544426	IYPPLQYWGKYQKB-UHFFFAOYSA-N	544.073	3.693	0	40	KHAB	
O=C(NCc1cccc(CN2CCCC2)c1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	224622141	DXNOGGZGWCFSCK-UHFFFAOYSA-N	534.520	3.903	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224888263	TWJNXIBWJPHTOQ-XMMPIXPASA-N	517.692	3.658	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	225035929	MLIANYCSFMTGDN-NRFANRHFSA-N	533.691	3.584	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225297618	VAUNWCTYLKFPJZ-OAQYLSRUSA-N	572.511	3.864	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225671542	QVOFZQNQNJIQFM-FQEVSTJZSA-N	503.665	3.527	0	40	KHAB	
O=c1sc2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2n1Cc1ccccc1Cl	225799692	GOXXAOGBGLFSOZ-UHFFFAOYSA-N	558.081	4.000	0	40	KHAB	
Cc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CC(=O)O)Cc1cccc(F)c1F	257227738	FQRDWKQBKAFNBK-UHFFFAOYSA-N	504.534	3.905	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	260755599	HQYHTLCUOPSCIG-AREMUKBSSA-N	525.646	3.540	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(OC)c2)C1=O	408549615	VSROECAVVYTLHI-LZYBPNLTSA-N	509.740	3.756	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(O[C@@H](C)C(=O)NC2CCCCC2)cc1	408612029	XZXJNHHSKJMBHA-INIZCTEOSA-N	520.604	3.507	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(Cl)c(Cl)c1	408617428	GLONKAKWCFHDLJ-UHFFFAOYSA-N	507.399	3.723	0	40	KHAB	
COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(c4cc(OC)ccc4OC)C3)cc2)c1	408645124	HKRCZASIJPYVPA-HXUWFJFHSA-N	533.533	3.711	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	408703597	UKMAUOHWUZURCT-UHFFFAOYSA-N	526.080	3.942	0	40	KHAB	
O=C(O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1I	408881886	OBEQVYXBIFARPL-PXNMLYILSA-N	556.309	3.569	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	408924540	JPMHAVVRUNAKJU-CVGPFBNFSA-N	587.492	3.977	0	40	KHAB	
COc1ccc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n21	409015592	CNYJLPUQGCYBAY-KCNAVOCSSA-N	579.078	3.839	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cccc(OCC(=O)O)c3)c2=O)=N1	409042361	KJAPTLVBXIFPIC-RTOMEVGKSA-N	615.502	3.813	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409083691	OMEBICMMAQJTAO-KIHONOKQSA-N	573.465	3.674	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC	409106340	LKOOQULKSKYPFE-YBFXNURJSA-N	515.950	3.520	0	40	KHAB	
CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c2cc(Br)ccc21	409144239	JKWQAQKMSGSQLG-QQYUXEJHSA-N	626.529	3.703	0	40	KHAB	
COc1ccc(Br)cc1NC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O	409377864	LSCKPLPCIFXMSB-NHCUHLMSSA-N	542.338	3.932	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Cl)c1O[C@@H](C)C(=O)OC	409401995	UUIWDCCWYHNXGL-KSSSLANASA-N	585.791	3.914	0	40	KHAB	
COCC(=O)N1CCCN(C)CCN(C(=O)c2ccc(OCCN3CCCCC3)cc2)Cc2ccccc21	643554713	OEVNNXLRXIGZPO-UHFFFAOYSA-N	522.690	3.509	0	40	KHAB	
COc1ccc(CN2CC(=O)NCCCCCOc3ccc(CCC(=O)O)cc3C2)cc1Cn1ccnc1	643571509	BMQKDZWMZSRCFW-UHFFFAOYSA-N	520.630	3.638	0	40	KHAB	
COc1ccc2nc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3N3CCOCC3)sc2c1	3363969	OQGHFTSXZDLLOG-UHFFFAOYSA-N	516.645	3.568	0	40	KHAB	
CCN(CC)CCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	6193205	KRZSQJREAGSKIR-UHFFFAOYSA-N	524.643	3.594	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N	6462111	QUKOBFMGRSHXHJ-LJQANCHMSA-N	501.584	3.553	0	40	KHAB	
Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)cc1C	8774540	XQZFTXRVMRVUSY-QFIPXVFZSA-N	530.002	3.749	0	40	KHAB	aggregator
O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	12546942	BCTMYCPVWKUSNN-NRFANRHFSA-N	508.625	3.835	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)cc1	12703870	BCZRKYBJKABVHI-RUZDIDTESA-N	502.575	3.972	0	40	KHAB	
Cc1c(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c(=O)n(-c2ccccc2)n1C	13681680	NIFPPIASTJBKTL-UHFFFAOYSA-N	508.575	3.842	0	40	KHAB	
Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Br)cc1F	13955844	KZZDFYBICXTQFU-UHFFFAOYSA-N	510.364	3.559	0	40	KHAB	
COc1ccc(/C=C/C(=O)N[C@H](CCSC)C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1	16043953	HZUFNQYNABJFLH-UWURSXPMSA-N	524.683	3.971	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1	19856323	OQYZCFAQMWEBRL-UHFFFAOYSA-N	509.628	3.898	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)S(C)(=O)=O)cc1	59885746	BWASJEAATMOOCI-UHFFFAOYSA-N	552.472	3.963	0	40	KHAB	
Cn1c(SCC(=O)Nc2ccc3nc(SCC(=O)N4CCOCC4)sc3c2)nnc1-c1ccccc1	98002706	NCMQGKXTRUMZSQ-UHFFFAOYSA-N	540.696	3.774	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)cc1OC	100277567	LCKZJFFZZUOIJH-DWACAAAGSA-N	609.083	3.977	0	40	KHAB	
O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1ccccc1C(F)(F)F)Nc1ccc2c(c1)OCO2	100294472	HFYDTIURCWVWJK-KDXMTYKHSA-N	567.586	3.603	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1OC	100323516	HJTMBENAMRJMPT-RNWIMVQKSA-N	543.624	3.514	0	40	KHAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)Nc2ccc3c(c2)OCO3)CC1	101311625	BEMBZUXVJZVNEC-SCTDSRPQSA-N	507.653	3.923	0	40	KHAB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@]1(CC(O)=N2)C(=O)N(CCc2ccc3c(c2)CCO3)c2ccccc21	101409985	XJQLKLFABOHQRZ-GDLZYMKVSA-N	532.564	3.649	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1	103098180	HDBJZECZQQAGLN-UHFFFAOYSA-N	570.449	3.889	0	40	KHAB	
Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cccc(I)c4)cc3)nn12	105304019	JXDOOGQAGOSQIO-UHFFFAOYSA-N	534.408	3.570	0	40	KHAB	
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C	109767556	RBFUFSVQBGGPBE-UHFFFAOYSA-N	543.667	3.686	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(Cl)c(C(F)(F)F)c1	215985000	BCPWEXUGDDLIHV-UHFFFAOYSA-N	562.979	3.959	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(F)cc1	215991941	NPDXQSKWCFVPGI-UHFFFAOYSA-N	524.355	3.942	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222781856	FXOPJRIHDMMIEO-NRFANRHFSA-N	572.511	3.863	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223153932	OQEKBLIBBXVUBN-HHHXNRCGSA-N	539.673	3.754	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223174479	OZFQJBUVWKZWMR-HSZRJFAPSA-N	545.702	3.726	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223848824	IPVVSDLSRNSWMH-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224326829	XRABWWDJNWQDGD-LJQANCHMSA-N	530.474	3.712	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224617528	PSMRHFXZROIAAX-AREMUKBSSA-N	565.692	3.639	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1	224778339	RHMDYWNDTYVHRA-LJAQVGFWSA-N	562.736	3.998	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224940279	DANBDFAKSBLGBH-QFIPXVFZSA-N	529.703	3.944	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224970081	TWQSAMIWXUTEMF-XMMPIXPASA-N	519.683	3.994	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1	224976829	FUVDQTAACWCPBS-MHZLTWQESA-N	539.673	3.919	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	225483209	PMHQWFRXLRSFRW-CYBMUJFWSA-N	551.290	3.685	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2	225722145	TZRVCUGHFSBVJD-IBGZPJMESA-N	596.544	3.566	0	40	KHAB	
COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(F)cc6)C(=O)[C@@H]54)[C@H]23)ccc1O	245225797	PSDSREDZYQAEKL-XWWMBOKLSA-N	524.595	3.968	0	40	KHAB	
CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCN(C(=O)[C@H](CC(N)=O)NC(=O)OCc4ccccc4)C[C@H]3C[C@@H]21	257266833	MESGFRFZNUZQEK-KOESTPAASA-N	556.059	3.976	0	40	KHAB	
CC(C)c1nccn1CCC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCOCC2)C1	257334823	YHMTYIZXFUIFRO-REWPJTCUSA-N	503.043	3.595	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)C2)cc1Cl	260739904	KSHSKNVJWMCVKE-SFHVURJKSA-N	550.106	3.833	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260911406	FSJIDUARAOZVOR-UPVQGACJSA-N	516.708	3.638	0	40	KHAB	
CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3OC)CC2=O)cc1	408665247	REDIEHDUHPDDPN-QGZVFWFLSA-N	502.951	3.840	0	40	KHAB	
CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)cc1	408702927	KFLIBBOBHLBSHD-UHFFFAOYSA-N	533.628	3.543	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(I)o3)c(=O)n2[C@@H]1c1ccccc1	408862779	MBSWARHUGVQGDJ-IUYQLWOBSA-N	599.244	3.758	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(C)cc2)c1	408921593	AVRVNVLNMIBLAJ-UHFFFAOYSA-N	504.630	3.850	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	408928283	ZDTZTANZCUTFFJ-MHRPSJHKSA-N	612.660	3.606	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC(=O)O)c(Br)c4)c(=O)n32)cc1OCC	408936738	PRZAHBLDYBHRLN-WNOXZJQASA-N	651.919	3.695	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC	409038653	PXLKUVXYMNCOKK-RGDUZTMSSA-N	608.713	3.926	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(C)n4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409160308	GIEUXDCHKXPINR-BLJGQIRFSA-N	592.699	3.967	0	40	KHAB	
CCc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](CCS(C)(=O)=O)C(=O)OCC(=O)c2ccc(CC)cc2)C3=O)cc1	409177896	CVYMYSGVNFVMIK-MUUNZHRXSA-N	647.702	3.677	0	40	KHAB	
COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1I	409269529	CLSAQYKSKHFMIA-MOSHPQCFSA-N	579.416	3.811	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2ccc(C(=O)O)cc2)C1=O)Nc1ccc(I)cc1	409334844	XVLOGNVZNCESFD-DHDCSXOGSA-N	508.293	3.664	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)cc1	409407418	FTHCMMXEHHMGCK-IBGZPJMESA-N	531.656	3.906	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)S(C)(=O)=O)c1	409410676	ZQZVIAKLIFQZLP-UHFFFAOYSA-N	536.031	3.748	0	40	KHAB	
COc1ccc(CN2CCOC[C@](O)(COc3cccc(Cl)c3)C2)cc1OCCn1ccnc1C	585272412	MXXWAROCRACKRA-SANMLTNESA-N	502.011	3.575	0	40	KHAB	
CCCOc1ccc(C(=O)N2CCC3(CCCCOC[C@H](C)NC(=O)[C@H](C)NC3=O)CC2)cc1N1CCCC1	643564163	QMDNHVYMYWYHPH-GOTSBHOMSA-N	542.721	3.508	0	40	KHAB	
O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C]2CCCCN2)C1	1560403757	PJZWNGGDMRLRGI-UHFFFAOYSA-N	530.308	3.944	0	40	KHAB	
CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	1774471	FCKZTIJDEVLPKU-CLJLJLNGSA-N	509.562	3.666	0	40	KHAB	biogenic
COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)c1C	2650568	CFXUBXOODGAKAC-KRWDZBQOSA-N	501.605	3.833	0	40	KHAB	
CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1	3215383	SCVXOARZGZVIQP-UHFFFAOYSA-N	506.584	3.936	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1	6134099	VZOGHLQDDQYYOT-JOCHJYFZSA-N	522.606	3.995	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C(C)C)cc2)cc1	6190820	PMGMQWMFGLCQOY-QPPBQGQZSA-N	551.669	3.640	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)c4ccccc34)c(=O)n2[C@H]1c1ccccc1OCC	9008661	HJTLMULICZMMSV-XXMKCSCWSA-N	501.608	3.689	0	40	KHAB	
CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)c2C(=O)OC)C1	11667694	ZXRNUIAGMMBKFI-IAGOWNOFSA-N	519.689	3.832	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1	12473415	HDOOZRWKPLFJDF-QFIPXVFZSA-N	525.606	3.809	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccc(OC)c1OC)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13024038	DPIPGUJHSAEXCF-KBMIEXCESA-N	523.634	3.502	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCc1cc(OC)c(OC)c(OC)c1	13137903	LYVIIKOAVWKJLS-UHFFFAOYSA-N	506.621	3.857	0	40	KHAB	
O=C(NCCN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)C(=O)Nc1ccc(Br)cc1	19831460	IUEQTASRIBWNTE-UHFFFAOYSA-N	514.251	3.628	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@H]1c1cccc(OC)c1	22837525	CJKLGMVQFROHLW-SRKIZSPNSA-N	513.413	3.569	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)COc2ccc(F)cc2)cc1	27061939	UIJQUQJFHADFNK-HSZRJFAPSA-N	505.502	3.764	0	40	KHAB	
COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)cc1	30754844	HHKYMBZMBQRPNU-UHFFFAOYSA-N	504.586	3.533	0	40	KHAB	
CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	57641301	AHNCOFSNSAUGHW-SIKLNZKXSA-N	522.631	3.680	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	60016270	BMTVPGJWOCAXDL-UHFFFAOYSA-N	543.667	3.622	0	40	KHAB	
CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2cc3c(cc2s1)OCO3	60209436	JSLCOEYZFJEEKI-UHFFFAOYSA-N	530.672	3.798	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NC3CCCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2	96221790	FATKHFRLYCPTEY-QFIPXVFZSA-N	523.630	3.724	0	40	KHAB	biogenic
O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1	97980354	VTQYXLZEXHUYQJ-CVVHJZTLSA-N	534.059	3.736	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	100189617	YZEKBQBEQBURDZ-IGSWSUAKSA-N	543.041	3.955	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)c(OC)c1	100335689	CAJZGLRCTXMWPP-NFQMXDRXSA-N	549.653	3.575	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccccc6O)[C@H]45)[C@@H]3C2=O)cc1	101175194	QYHXPBBRMBSVRE-JQXZKVICSA-N	548.642	3.997	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(O)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105497203	DSXLJDPLXKANTF-LMSRTUJASA-N	530.602	3.674	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	107879503	WHLSWJOVWCHZDG-UHFFFAOYSA-N	587.764	3.580	0	40	KHAB	
Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1NS(=O)(=O)c1ccccc1	215992232	GPYREPPAIZGRTA-UHFFFAOYSA-N	523.596	3.639	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C)c1ccc2c(c1)OCO2	223012673	XATUBAQIGOPYKX-NDEPHWFRSA-N	609.745	3.992	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223068248	FGLUKZDWARMRDN-IBGZPJMESA-N	585.508	3.699	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CN(c4cc(C)ccc4C)S(C)(=O)=O)cc3)CC2)cc1	223072211	UCVAXPDSFJPWGO-UHFFFAOYSA-N	555.722	3.725	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223080700	CTWYUCGOYSBRHP-VEEOACQBSA-N	656.201	3.675	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)s1	223308415	ALRCPEMWWCVUSS-UHFFFAOYSA-N	547.467	3.944	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223603269	CPIPDDDZMDCXTA-XMMPIXPASA-N	545.702	3.728	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223648028	RSHMOCFKHVIDIP-NRFANRHFSA-N	568.534	3.946	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccc(Br)cc2)cc1	224285669	BZXFRDJXLFGHSK-UHFFFAOYSA-N	636.590	3.933	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224372315	AHZWUUOAQLYVBK-UHFFFAOYSA-N	571.721	3.636	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224560541	ZYJYFLXVYVDYFG-AREMUKBSSA-N	529.703	3.962	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224582061	HZFBXCGSJRAXFW-VWLOTQADSA-N	529.703	3.944	0	40	KHAB	
O=C(NCc1cccc(CN2CCOCC2)c1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	224731073	NFYOLOOZYGRWNL-OAQYLSRUSA-N	540.513	3.684	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224945246	JPOWRQIUJMMMSS-NRFANRHFSA-N	573.712	3.836	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)c4ccccc4O3)ccc21	225092921	SSNYHJQGKRBCNK-JOCHJYFZSA-N	509.609	3.986	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	225374613	VTXCYTZZEDLAIB-FGZHOGPDSA-N	517.692	3.882	0	40	KHAB	
CCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	226010968	ZEFPISRZOJNSKI-UHFFFAOYSA-N	526.611	3.639	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3c4ccc(Br)cc4C[C@@H]3C)CC2)c1	226078272	GQVWIKVCDMNKBL-HNNXBMFYSA-N	523.449	3.845	0	40	KHAB	
COc1ccc(C)cc1CC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCOCC2)C1	257207994	BKFFPJIZSXQXOG-OFVILXPXSA-N	501.023	3.745	0	40	KHAB	
Cc1cc(Nc2cc(CC3CCN(C(=O)c4cccc(Cl)c4F)CC3)nc(N3CCNCC3)n2)[nH]n1	257239704	HQKKARYKAIDCNL-UHFFFAOYSA-N	513.021	3.549	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260808403	SNYOSEBAJGTXQW-HXUWFJFHSA-N	533.666	3.857	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C	260918510	GLTKSWVNGMHBQD-GOSISDBHSA-N	585.508	3.698	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	261077191	QRNWFBNZYRUABK-MOPGFXCFSA-N	509.619	3.843	0	40	KHAB	
Cc1c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)ccc(Br)c1Cl	408687078	UEINUOJCJTYGTH-BFLHVINJSA-N	525.827	3.948	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408855399	CXIVLVOVEHULMV-FQWZWQHVSA-N	608.713	3.926	0	40	KHAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n21	408939182	IDCGCVNZIZTJMD-VMOHIOPYSA-N	543.439	3.664	0	40	KHAB	
CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2	408945820	OBDALYVVSARRJQ-JXCKLXDISA-N	587.492	3.977	0	40	KHAB	
O=C(Nc1ccc2c(c1)OCO2)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	408985172	ABXGTCFTXJCIET-IBGZPJMESA-N	550.374	3.548	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409122362	YNIDREWXGBSIJK-MYXKAAJQSA-N	560.031	3.936	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCCOc2ccc(Cl)cc2)NC(=O)c2ccccc2OC[C@H](CC(C)C)N(C)C1=O	643578973	NLAWXSMMERQAFZ-YGPDHOBYSA-N	615.171	3.820	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)NCCOc2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2OCCN(C)C1=O	643580780	UPWDSOKLGBUNMX-KYJUHHDHSA-N	614.743	3.809	0	40	KHAB	
CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NC2CCCC2)CC(=O)N(C)[C@@H](Cc2ccccc2)C1=O	1615159265	MZLBOLUQXWPSDQ-NSOVKSMOSA-N	576.738	3.715	0	40	KHAB	
COc1ccc(OCCN(C)C(=O)[C@@H]2CC(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc3ccccc3C(=O)N2)cc1	2037946863	ITCXOCPPYCCQRF-CPESWEKQSA-N	638.806	3.860	0	40	KHAB	
O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl)[C@@H]1CC(=O)N(c2ccccc2)C1	1462434	MJSWKWHSPKZBDV-GOSISDBHSA-N	523.998	3.892	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(Cn3nc(-c4cccs4)n(C[C@H]4CCCO4)c3=S)CC2)c1	2644124	SCJGBGRXJLYSDD-HXUWFJFHSA-N	533.745	3.902	0	40	KHAB	
COC(=O)c1ccc([C@H](C(=O)NC(C)(C)C)N(CCc2ccc(OC)c(OC)c2)C(=O)c2cccc(-n3cnnn3)c2)cc1	6074437	NUPDKLPAVGQJQT-MUUNZHRXSA-N	600.676	3.807	0	40	KHAB	
COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1	6176886	XFNRSFKSMKYHSR-HHHXNRCGSA-N	543.578	3.761	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC)c2ccccc12	8425522	OKZRRKMKBWJCBC-QTTRZTASSA-N	544.629	3.977	0	40	KHAB	
COc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)cc1	9445890	FLHUQDUBMKJBKX-UHFFFAOYSA-N	503.507	3.880	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)o1	12715737	OMZSNYRFYIDIBS-LJQANCHMSA-N	501.634	3.620	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(c2cc(Cl)ccc2C)CC1	20083651	WBTUNERRBHULMZ-RUZDIDTESA-N	522.053	3.651	0	40	KHAB	
C[C@@H]1CCc2c(sc(NC(=O)CCC(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)c2C(N)=O)C1	20572200	ZDXXTBZZJIOBOS-VXGBXAGGSA-N	502.662	3.614	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)Cc1ccccc1	35088541	JBIRYDAXOMIZNL-UHFFFAOYSA-N	507.656	3.539	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	59852621	ZVEOHZZPUAHRGM-UHFFFAOYSA-N	528.656	3.864	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	60016283	VQAXESSMZYKMLJ-UHFFFAOYSA-N	557.694	3.931	0	40	KHAB	
O=C(N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O)OCC(Cl)(Cl)Cl	70670015	XMEBXXLUCWHXEB-SOXBMFEASA-N	532.804	3.868	0	40	KHAB	biogenic
Cc1c(O)cccc1C(=O)N[C@@H](C[S@@](=O)c1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C	77311609	RSOLVRGGAAUFHC-WDJNBTLJSA-N	583.795	3.763	0	40	KHAB	in-vitro
Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1	100284989	LNZUKWTVQPKQOI-XMMPIXPASA-N	529.622	3.851	0	40	KHAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1	100406919	KIHDBRQQJGADOL-UHFFFAOYSA-N	540.406	3.577	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1)c1ccccc1Br	102621655	MJZWWJDRONHDIB-SJORKVTESA-N	528.428	3.671	0	40	KHAB	
O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O)NCc1ccc2c(c1)OCO2	102738928	QKOIMHHUCAWVAP-QFIPXVFZSA-N	561.664	3.653	0	40	KHAB	
COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)cc1	102899124	MGHNGVYBQMMAIY-XMHGGMMESA-N	527.603	3.998	0	40	KHAB	
Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc12	103134746	AUMYMTROIGTIGT-UHFFFAOYSA-N	538.529	3.857	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3Br)c(=O)n2[C@H]1c1ccc(F)cc1	103784848	NDFUYYUVIPOSOG-JCAJYURWSA-N	531.403	3.709	0	40	KHAB	
COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)cc1Br	105316998	LACRWDJXFVQUQF-UHFFFAOYSA-N	525.856	3.906	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	222581561	VWFDUGCJTNLCMG-URXFXBBRSA-N	501.693	3.780	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222700209	AKNGPRJAHNWTLG-CYBMUJFWSA-N	551.290	3.685	0	40	KHAB	
C[C@@H](C(=O)NCCC1=CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222854411	RBRGACGKWDVOAJ-QHCPKHFHSA-N	587.714	3.649	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223149238	UDUNKQVQWJJVAL-OAQYLSRUSA-N	538.508	3.937	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223286673	CLVVOJYZDSKZOY-JOCHJYFZSA-N	533.691	3.500	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223287495	MXMHWTIPIBXCAD-QFIPXVFZSA-N	517.692	3.800	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(I)cc1	223720211	PUYOPAKQZRJDJI-CQSZACIVSA-N	500.764	3.877	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223763513	XYGUWCMTFLKBIE-HSZRJFAPSA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	224045679	SPMKECUXOSQRBI-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)c(Cl)c2)cc1	224242684	ALSGPUWGNNJLAU-UHFFFAOYSA-N	552.074	3.508	0	40	KHAB	
O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224282390	JMEDZEKOWYZEBB-UHFFFAOYSA-N	622.563	3.624	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224325124	PFHKSKSSJAPPJQ-FQEVSTJZSA-N	544.899	3.812	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(Cl)cc1)c1ccc(I)cc1	224722846	TTZZOLDUFKVUCR-UHFFFAOYSA-N	536.819	3.686	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225062492	XFVPXGXTTFQLOX-DEOSSOPVSA-N	525.671	3.786	0	40	KHAB	
CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]21	245232485	VYXWNPGKYXPJNL-SZZGLDKGSA-N	526.589	3.744	0	40	KHAB	
CCc1noc(C)c1C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)CC1	257296779	REIZITFJXWWMJR-UHFFFAOYSA-N	503.043	3.664	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260993620	QKYZRUZSUYPFGR-NLFFAJNJSA-N	515.676	3.686	0	40	KHAB	
CCc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cccc(OC)c4)cc3)C2)cc1	408573481	BLWMSNMPLTVUEO-QFIPXVFZSA-N	501.583	3.944	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc(C(=O)OC)c1	408604591	DZLRJYLXQKXYCL-UHFFFAOYSA-N	545.013	3.785	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1	408676808	AGTDAMKPGOCPIE-UHFFFAOYSA-N	504.495	3.828	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1	408831772	RYBMNUZDJABURW-AOLPSBPOSA-N	615.502	3.813	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408988750	RJMMLWPXFOJNAB-GJFKPFFXSA-N	522.623	3.604	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408991860	ZBZFMHROKDNGEV-RBXKPUFLSA-N	602.665	3.676	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)CC1	409058334	NUUGMUNDCKZWGW-UHFFFAOYSA-N	537.476	3.750	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409112440	GIPVMCHOSBUXAG-KZYHYKASSA-N	602.068	3.929	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1	409175063	YXHJJSDPWGJEAW-UHFFFAOYSA-N	579.435	3.974	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(Br)ccc1OC	409256215	KHPTXMUBXQAVPW-UHFFFAOYSA-N	576.469	3.668	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(Br)cc2)c1	409382074	XQFOAXDJUWBMKP-YADHBBJMSA-N	572.364	3.941	0	40	KHAB	
COc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)ccc1OCCCN1CCCCCC1=O	585280813	SUEVAOGYPXYZQQ-YTTGMZPUSA-N	567.727	3.649	0	40	KHAB	
C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)COc3ccc4c(c3)OCCO4)CC2)C(=O)N1	643563169	WPOQAJDAZFETJW-NRFANRHFSA-N	508.615	3.756	0	40	KHAB	
CC(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	1222203	OXQUFUJKTNADGN-UHFFFAOYSA-N	518.591	3.936	0	40	KHAB	
O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)N[C@@H](Cc1ccccc1)C(=O)O	2888961	ZAUMAFXVKXMGGC-IBGZPJMESA-N	505.621	3.840	0	40	KHAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)sc2c1CCN(C(C)C)C2	3007133	JIGOEYFGJJKRQP-KRWDZBQOSA-N	519.689	3.974	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(C)o2)cc1	6601064	OIFPIBZWFRXEQR-HSZRJFAPSA-N	533.610	3.829	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	8451477	RAZOAMCZKZXOAB-JSLUTMEDSA-N	637.494	3.594	0	40	KHAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1cc(C(F)(F)F)ccc1Cl	8692378	QDQPCHOOCBJMEL-UHFFFAOYSA-N	562.950	3.713	0	40	KHAB	
COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1	9331002	DCFWAMGZLJAOTM-CWTOASCOSA-N	523.545	3.775	0	40	KHAB	
COc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)cc1	12487042	XMUGBXMXJRQRKZ-AREMUKBSSA-N	501.539	3.698	0	40	KHAB	
CSc1ccc(Cl)c(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1	12621187	LSVWYWVSZUAPKR-UHFFFAOYSA-N	519.428	3.532	0	40	KHAB	
CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c1	13674879	UWNCNARHHWTFSP-UHFFFAOYSA-N	521.639	3.931	0	40	KHAB	
CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)OC)c(Br)c2)C1=O	13880905	CKMTXEBKLORNMA-XSHGTHSTSA-N	506.758	3.642	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	19856399	KGVMFNPURLASFR-IBGZPJMESA-N	511.600	3.648	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1OC	20009805	MFWSTCACEGLOSQ-HXUWFJFHSA-N	502.976	3.664	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)c2)C[C@@H](C)O1	38152233	VGAZGRVPBABOQQ-CALCHBBNSA-N	531.034	3.993	0	40	KHAB	
COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4cc(Cl)ccc4C)CC3)nc2N)cc1Cl	67336109	RTKJMPMYPSHOQO-UHFFFAOYSA-N	508.431	3.842	0	40	KHAB	
COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N32)cc1	70704687	DNFYWRMTBQKELJ-YRLRHBCXSA-N	596.596	3.707	0	40	KHAB	biogenic
CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12	100936382	FRTLUKMXPFRRIC-DOTOQJQBSA-N	521.165	3.509	0	40	KHAB	
COc1ccc(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3ccc(OC)c(C(C)(C)C)c3)CC2)cc1C(C)(C)C	101030303	KAGBEJRMFGWUOB-UHFFFAOYSA-N	581.801	3.584	0	40	KHAB	
O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	103096826	IGMUGFCCVYSVMK-QHCPKHFHSA-N	576.002	3.628	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	148769429	PSJHQTBEPSKQAV-UHFFFAOYSA-N	525.627	3.984	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)c2ccc(F)cc2)cc1	216332309	SOBIMIHIHUPEDR-KRWDZBQOSA-N	502.564	3.924	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222818892	HBGXGYMOYDXSEY-VWLOTQADSA-N	577.534	3.992	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223099678	LMYLTWWGBWCDCN-RUZDIDTESA-N	528.074	3.882	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223189271	XZWXQWFVKHSTTR-ZWKOTPCHSA-N	564.502	3.706	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223333302	UBUKAGSDOROBTL-AREMUKBSSA-N	558.100	3.891	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	224096565	QKDKOSUTLMOMOQ-OAQYLSRUSA-N	501.693	3.940	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224324811	QDTGIHKVEQQGSV-HXUWFJFHSA-N	500.448	3.703	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224578699	HCSHYTVAJJSAIF-SANMLTNESA-N	581.691	3.605	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	224581141	PLEONGWIFHDZIQ-DEOSSOPVSA-N	517.692	3.802	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	224996141	AULYABPFXRBJDL-OAQYLSRUSA-N	571.671	3.982	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	225627023	XOOOOUDMNRXPCB-VWLOTQADSA-N	558.100	3.891	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225717287	CZIAAQQBGPCQBP-XMMPIXPASA-N	503.665	3.573	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260751167	BJTWOVRTDBCRQH-OAQYLSRUSA-N	545.702	3.644	0	40	KHAB	
Cc1cc(C)cc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260774471	XKOAWYJPJCEYSJ-HSZRJFAPSA-N	501.693	3.834	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260887966	KUKZFHSUNCRJRI-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
Cc1cccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260904485	BRGNMJKBMRETLZ-OAQYLSRUSA-N	505.656	3.870	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	261001326	RTEWGSHHKXRODZ-GCJKJVERSA-N	552.093	3.947	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3cccc(NC(C)=O)c3)n2)c(C(=O)OCC)c1C	408637409	JYESNJXXHNQEHY-UHFFFAOYSA-N	531.616	3.884	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1	408768188	CRMAQWBHRWLUBT-HSPFKPFCSA-N	559.619	3.504	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(Br)cc1	408997559	NCZREZGUCZSASA-PZHBDVNGSA-N	527.440	3.960	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	409020945	WBYJBYJGWIWLID-UHFFFAOYSA-N	542.466	3.513	0	40	KHAB	
COc1ccc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n21	409155936	SBQUQMJTKNMXQZ-ZUCAMLDZSA-N	610.132	3.850	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@H]1c1ccccc1	409274443	CZZPAZSHGSLVEV-SLTDHEAWSA-N	518.620	3.641	0	40	KHAB	
O=C1CCCCCN1CCCOc1cccc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)c1	585274508	ZICJDKRGWLDZCC-NDEPHWFRSA-N	500.611	3.640	0	40	KHAB	
CNC(=O)C12CCCCN(C(=O)CCOc3ccc(F)cc3)CCOc3ccccc3C(=O)N(CC1)CC2	643574458	YDCOZNHFCOFJCE-UHFFFAOYSA-N	525.621	3.655	0	40	KHAB	
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)o1	3277207	OKFFRJIPZMHGOM-UHFFFAOYSA-N	520.633	3.864	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(F)cc2)cc1OC	6134168	LCMOBNODXMJZJB-JOCHJYFZSA-N	543.621	3.531	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)cc1	7060576	QQGLOGCGBVIBIP-DLFZDVPBSA-N	632.693	3.613	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1cccc2c1CCCC2	12473361	MOQCUKDHGFYDOW-JGEXTMCWSA-N	527.662	3.872	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](CC(C)C)C(=O)NC(C)(C)C)c(OC)c1	12476748	VJDXYWWVWVFVGW-FQEVSTJZSA-N	512.611	3.621	0	40	KHAB	
CCOc1ccccc1CCCNC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	13647429	UWGWPDDXDKITJF-UHFFFAOYSA-N	510.612	3.801	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C	16678312	MUKOAWRCZUAFOR-UHFFFAOYSA-N	513.582	3.772	0	40	KHAB	
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)cc12	19940879	GCZFBBOBQOYWQP-VWLOTQADSA-N	515.618	3.777	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccc(O)cc4)CC3)cc2c1	72189904	CNGVLCGSQKDNME-NDEPHWFRSA-N	537.624	3.579	0	40	KHAB	
CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C	85548251	QPVWMQXBTCSLCB-BYAJYZPISA-N	794.998	3.686	0	40	KHAB	investigational
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1CCN(S(=O)(=O)c2c(F)cccc2F)CC1	97981547	CPDAAGTYPKCBGY-UHFFFAOYSA-N	549.621	3.815	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Br)c3O)c(=O)n2[C@@H]1c1ccccc1	100949398	JIDFJGTVGSHEKS-WSDUQJHMSA-N	533.831	3.920	0	40	KHAB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1[C@]1([C@H]2C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)C(=O)N(c2ccccc2)N=C1C	100998684	GITWQMAQKZXVPJ-VOKYQHOCSA-N	598.641	3.720	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	101516272	AJUNSNUJRVUYDF-ZNQKWNQWSA-N	531.403	3.709	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	105409662	GRBGMHUVMLCOSQ-OCEWKHMESA-N	536.650	3.993	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(I)c1OCC(=O)Nc1ccccc1	214674637	KBFMIADZFFASQC-KGENOOAVSA-N	651.479	3.603	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	222456147	PTYLDWSRTORAHJ-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223012471	MQULRIGUUQGRPJ-LJQANCHMSA-N	538.508	3.857	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223343308	BYGRUHVDLLUEEF-LJQANCHMSA-N	520.866	3.966	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223584694	UPOOAQHGZCHQCW-JOCHJYFZSA-N	585.508	3.781	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224057890	ZIGDYPSSZKNAEK-NDEPHWFRSA-N	568.715	3.913	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224313583	SEXARHBQRKIGRB-AREMUKBSSA-N	583.682	3.529	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224371334	IIPUSXJOJDSWHE-SFHVURJKSA-N	543.517	3.796	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	224375368	GTNBDKXVFOFGBZ-UHFFFAOYSA-N	619.737	3.790	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224615549	XZXZNWGISGFLBI-SANMLTNESA-N	513.704	3.978	0	40	KHAB	
Cc1ccccc1N(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(=O)(=O)c1ccc(Cl)cc1	224722312	BVATYNGLKVCNHR-UHFFFAOYSA-N	528.074	3.992	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224812315	RQYCHHVFLKDWIB-IBGZPJMESA-N	553.100	3.958	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)CCCc4ccccc4)CC3)s2)cc1	224986933	NZQKKWWPUAHNTD-UHFFFAOYSA-N	500.646	3.827	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225199391	MREKRFZLWJISRH-DEOSSOPVSA-N	563.692	3.865	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225402216	ARGWIQNFCYVBCJ-HSZRJFAPSA-N	524.083	3.757	0	40	KHAB	
S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1nc(N2CCCCC2)cc(N2CCOCC2)n1	225995237	RGYJQGXNTDMRKH-UHFFFAOYSA-N	531.126	3.992	0	40	KHAB	
O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)[C@@H]1OCC(=O)N(Cc2ccc(F)cc2)[C@@H]1c1ccccc1	257223582	DXZUPTXMHSPGEB-DHIUTWEWSA-N	536.503	3.818	0	40	KHAB	
Cc1cc(OCC2(CC(=O)N3CCOCC3)CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1Cl	257274724	NMJJZWNICQDLBL-UHFFFAOYSA-N	525.042	3.886	0	40	KHAB	
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c2ccccc2O1	260746162	QIMYLNZKZBMJAJ-WXVAWEFUSA-N	568.095	3.894	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260825736	ZUCOXRRILLWMNZ-GOSISDBHSA-N	522.067	3.591	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	260926050	HDHWKYWZIPGUTR-YADHBBJMSA-N	517.692	3.882	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1cc(C(F)(F)F)ccc1Cl	408626462	XFSSJNZWYZJUQR-OAHLLOKOSA-N	533.956	3.672	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1	408650814	CALKICFBXFRSJJ-INIZCTEOSA-N	550.395	3.626	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)C)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408836488	RRWJNPSSIRKALW-QKSFETHESA-N	506.624	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409018950	ZNFUQQGQPHFXHV-KEQCBNTKSA-N	536.650	3.850	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cccc(OCC(=O)O)c3)c2=O)=N1	409042940	LSTJGTSBIPRYDN-NQDYMZAQSA-N	571.051	3.704	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br	409091255	SDMOGXUFEKGZML-VCHYOVAHSA-N	550.793	3.884	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@@H]1c1ccccc1OC	409111908	DCVGNTIZPPKPMB-JDCXBEBJSA-N	587.483	3.717	0	40	KHAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n21	409150671	DDBUTDPPSFMINT-NQMRHMFFSA-N	693.620	3.771	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(Cl)c1OCC(=O)OC	409269230	HJXLQUXLYULYTL-MTJSOVHGSA-N	545.013	3.912	0	40	KHAB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC	409275066	HSKZVOURRSNIMO-UFFVCSGVSA-N	575.437	3.631	0	40	KHAB	
COc1ccc([C@H](CC(=O)Nc2ccc3occc(=O)c3c2)c2c(O)cc(C)oc2=O)c(OC)c1OC	524730198	ZMOPOXYMSHRCCI-KRWDZBQOSA-N	507.495	3.947	0	40	KHAB	biogenic
Cc1c(F)cccc1NC(=O)CN1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3	1615129675	WKRFNFMGSAWTFF-QUFBTCJSSA-N	576.713	3.754	0	40	KHAB	
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1	1615547881	VUQCGPGURSBVQS-GGAORHGYSA-N	513.685	3.856	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1cccs1	2315381	SDIHIJLDQSRKDT-VLOXRPPESA-N	520.588	3.818	0	40	KHAB	
CC[C@H](C)NS(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1	6821332	KTKKTYLFACXULQ-WTYVLRPYSA-N	578.695	3.934	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)[C@H](C(=O)NC(C)(C)C)c2ccco2)cc1	9193431	KSGQPXYAPQVMHE-VWLOTQADSA-N	516.602	3.935	0	40	KHAB	
CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@@H]5C4=O)c(C)c3)CC2=O)cc1	9591706	PXEAQMINOWRTGR-JNOULUJGSA-N	502.567	3.888	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)c(C)c2)cc1	10315218	WJVXSOWGAYFMHK-UHFFFAOYSA-N	503.602	3.737	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C2CCCCC2)cc1	13497040	RQOQVUICDTTZNR-UHFFFAOYSA-N	507.678	3.679	0	40	KHAB	
CC(=O)N[C@H](Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1	13565739	CBEJBNIDZTUMQG-HHHXNRCGSA-N	521.683	3.980	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccccc1OC(C)C	16682373	GNSIRDLREVUSOO-GJFKPFFXSA-N	520.607	3.511	0	40	KHAB	
Cc1ccccc1N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCCC1	19941279	QDQJZDLEFOSBLU-CFVYTDDHSA-N	501.624	3.692	0	40	KHAB	
COc1ccc([C@H](CNC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(Cl)cc2)N(C)C)cc1	32960893	TXFKAESMJAXIHW-FTJBHMTQSA-N	528.074	3.883	0	40	KHAB	
COc1ccc(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2ccc(F)cc2)c(OC)c1	41124377	JRZSZHWFXIPELZ-UHFFFAOYSA-N	511.535	3.677	0	40	KHAB	
COc1ccc(CCNC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2F)S(C)(=O)=O)cc1OC	59931068	KPRDPFVLEFHCCA-UHFFFAOYSA-N	546.617	3.799	0	40	KHAB	
CC(C)[C@@]12O[C@@H](C[C@@H](O)CC(=O)O)CCN1[C@@](O)(c1ccc(F)cc1)[C@]1(c3ccccc3)O[C@@]21C(=O)Nc1ccccc1	100070349	SKRXFJSNBQVBSO-SMXPPMFLSA-N	590.648	3.957	0	40	KHAB	in-vitro
COc1ccc(CNC(=O)[C@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@H](C(=O)NC(C)(C)C)[C@]34C=C[C@]2(C)O4)cc1	100432093	BYXBNRBEEOENIB-JUUAMAGCSA-N	552.071	3.620	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1	101312638	GTHSUEMIAWOLAO-IMIIHFCZSA-N	525.458	3.718	0	40	KHAB	
O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Br)cc1	102100733	FYYRWYKRIUZUJR-HHHXNRCGSA-N	604.549	3.512	0	40	KHAB	
Cc1c(NC(=O)c2cccc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)c2)c(=O)n(-c2ccccc2)n1C	103037022	NWVRNJZNWZRPFC-UHFFFAOYSA-N	579.704	3.838	0	40	KHAB	
Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1S(=O)(=O)N(C)C	103049136	UZSFLSADKYXHLM-UHFFFAOYSA-N	548.086	3.898	0	40	KHAB	
CCOc1ccc(OCc2nnc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2-c2ccc(Cl)cc2)cc1	103130661	GBNBYPNNUIJVMR-LJQANCHMSA-N	551.090	3.636	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCC(=O)NCCN3CCOCC3)cc2)cc1	104406122	RQEOOIMVYVFOSX-UHFFFAOYSA-N	558.100	3.871	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105496875	DRFWNYFTZZSHHB-WQLLJXGDSA-N	549.432	3.828	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	105511998	SEYBLRWHDQGEGQ-VLOXRPPESA-N	604.466	3.816	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	111470420	NYJKPHDCMDWWCJ-JQTKYWOZSA-N	586.666	3.970	0	40	KHAB	
O=S(=O)(c1ccc(OC[C@@H](O)CN2CCN(C3CCCCC3)CC2)cc1)c1ccc(OC[C@H](O)CN2CCN(C3CCCCC3)CC2)cc1	150511266	RXKPPCNIRMLABW-AQOUDTPCSA-N	698.971	3.899	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222512330	NQUCHYPAQKOAST-DEOSSOPVSA-N	562.063	3.640	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1	222830381	VGVUUOJOVWZEMF-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	222869268	JKNZFPQFYPORPH-QFIPXVFZSA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223062286	PTIOANCBMJOYBE-LEWJYISDSA-N	537.126	3.902	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223615871	SARWRGUGVXZVHZ-DEOSSOPVSA-N	546.734	3.647	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223662413	WQVWYBTVFRNSTK-QFIPXVFZSA-N	613.733	3.778	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223862439	SHNJAYGCKGDHQZ-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)s1	224357622	SFTXMYKMHFTPGR-UHFFFAOYSA-N	513.022	3.534	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224389251	BIVFGCKTMDKXNB-QFIPXVFZSA-N	521.655	3.714	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224530060	OMVIQSWWVYHHLU-JOCHJYFZSA-N	538.508	3.795	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	224577823	WDUOHDZDXAQARH-XMMPIXPASA-N	515.676	3.636	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224615425	GHSDYWSWZPCKIK-SANMLTNESA-N	513.704	3.978	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225663736	SIHNHLNLBJWRGU-QGZVFWFLSA-N	514.475	3.949	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	226029615	KQSYZIATWBNRLG-DEOSSOPVSA-N	529.014	3.807	0	40	KHAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]23)cc1	248183512	GEHJVOMEKRTKNA-LTEYYHEHSA-N	528.652	3.563	0	40	KHAB	
CCN(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(Br)cc1	260728422	AZZBYOBBSZLWSM-RUZDIDTESA-N	586.508	3.613	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCCC2)c1	260751108	BFGUJSMGBMVGJA-OAQYLSRUSA-N	532.682	3.613	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260785072	LEUISSLOCIYOAA-LJQANCHMSA-N	550.519	4.000	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260821878	WOGFGLJGMLFSBA-QGZVFWFLSA-N	540.057	3.730	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261011224	UIYQKGYKNMFJEL-OFNKIYASSA-N	533.691	3.500	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	261087957	SPKUGJILCFSSNF-SJORKVTESA-N	542.471	3.686	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	261094696	UWBOFUPVTVNEQU-OALUTQOASA-N	524.083	3.755	0	40	KHAB	
CC(C)(C)c1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1	408654561	KGRPCCZRASFDAD-INIZCTEOSA-N	505.493	3.678	0	40	KHAB	
CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)CC1=O	408674463	ZOFMTVQTDLFDHF-DLIUMHOWSA-N	512.562	3.601	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1Br	408767322	FQZOXJWVQLHXBP-LPRAYXGFSA-N	591.505	3.564	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c1	408922675	GKGVARGZDWDRQM-UHFFFAOYSA-N	501.630	3.817	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(I)c1O	409032676	MHMZTQALGJUYOU-YMFQVDJJSA-N	590.439	3.507	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c2=O)=N1	409142123	BKDUBHBHIUWPBV-UVDRRRQGSA-N	624.513	3.806	0	40	KHAB	
COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCCC1	409150774	DTKMAQXSOPVNPU-LRUGRNCASA-N	621.781	3.919	0	40	KHAB	
O=C(COc1ccc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1)N1CCOCC1	409174658	WRILWJRBMLZFSH-DEDYPNTBSA-N	517.401	3.923	0	40	KHAB	
COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1OC	409347342	PRUIQHSDLKTXHR-LICLKQGHSA-N	524.336	3.983	0	40	KHAB	
CN1CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(Cl)cc2)CC(=O)N(Cc2ccccc2)CC1=O	643574761	PAICOGSDYKKKIR-FJQKOURKSA-N	740.257	3.631	0	40	KHAB	
CO[C@]12C[C@@H]3[C@H]([C@H](C)C1=CC(=O)O2)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@]1(O)[C@](C)(C(=O)O)[C@@H](O)CC[C@]31C	1772591747	NUCMXWUOLGKGRH-PXVDTRKASA-N	634.678	3.532	0	40	KHAB	
O=C(CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1nc(-c2ccc(F)cc2)cs1	2037879932	XZAJFBFACGFSKK-PMERELPUSA-N	577.682	3.855	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(Cc2ccc3c(c2)OCO3)Cc2cc3cc(C)ccc3[nH]c2=O)cc1	925819	ANIXKTAQXRJHFP-UHFFFAOYSA-N	524.581	3.811	0	40	KHAB	
CCCCNC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1	2655472	KSRWDFIONMJJHO-UHFFFAOYSA-N	513.947	3.948	0	40	KHAB	
CCn1cc(C(=O)Nc2cc(C)ccn2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21	9144841	DJSOLCUXTUVNEA-UHFFFAOYSA-N	503.534	3.672	0	40	KHAB	
COC(=O)C1CCN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)CC1	13673826	NDLAVTVULSXSPS-UHFFFAOYSA-N	518.941	3.966	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CS(=O)(=O)N4CCCC4)cc3)cc2)cc1	20048311	LRFJVJANGODNCL-UHFFFAOYSA-N	513.641	3.974	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)c1	20061102	HFVDZOCPLRZNOX-UHFFFAOYSA-N	505.593	3.648	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1	59887714	IUCZIFQFJPIDIG-UHFFFAOYSA-N	582.498	3.972	0	40	KHAB	
Nc1nc(SCC(=O)Nc2ccc(Br)cc2)[nH]c(=O)c1NC(=O)c1ccc(Br)cc1	97958205	SUFNAVYKLJSNGR-UHFFFAOYSA-N	553.236	3.860	0	40	KHAB	
CCOC(=O)[C@H](C)Oc1c(Br)cc([C@@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)cc1OC	98046111	ADQFIGPERIBNRK-BTYIYWSLSA-N	546.418	3.732	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N	100284415	PXUVGPDLKMMFSQ-JOCHJYFZSA-N	527.597	3.935	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccccc2Cl)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1	100341426	DKGJDXMYZSXFHU-NEKDWFFYSA-N	612.104	3.558	0	40	KHAB	
CCOc1cc(/C=C2\SC(=N)NC2=O)cc(I)c1OS(=O)(=O)c1ccccc1	100648472	PPLYAWCYHPKGHS-GDNBJRDFSA-N	530.365	3.596	0	40	KHAB	
O=C1C[C@H](N(O)[C@@H]2CC(=O)N(c3c(Cl)cccc3Cl)C2=O)C(=O)N1c1c(Cl)cccc1Cl	101109345	RNONDYCTDTWIKU-OKILXGFUSA-N	517.152	3.955	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1CCc1ccccc1)[C@H]([C@H](O)c1ccc(Cl)cc1)N[C@@]21C(=O)Nc2c(Cl)cccc21	101392778	DFCLTJVALHSZOT-XFONDTMASA-N	536.415	3.690	0	40	KHAB	
COc1ccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)cc1Br	105304122	XDXDYBLVMUMVGE-UHFFFAOYSA-N	517.434	3.737	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	105497771	HSWQYFNTLXFVOD-DKOMQPSQSA-N	601.475	3.503	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc3)Oc3ccccc32)cc1	140097104	SIGAHOHIPNLCJN-SANMLTNESA-N	564.645	3.786	0	40	KHAB	
CC(=O)O[C@@H]1O[C@](F)(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	145762902	DHVTVVKCJICFRP-ATRCONBKSA-N	522.481	3.880	0	40	KHAB	
COc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2CCC(=O)NCCc2ccc(OC)c(OC)c2)OCO4)c(OC)c1	150445473	LHNAKXADXJUYAA-UHFFFAOYSA-N	650.710	3.639	0	40	KHAB	
C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222722649	XASSYUHGHCPKTE-QHCPKHFHSA-N	577.703	3.866	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222749681	VFYYYLDPLZDRDS-ZDUSSCGKSA-N	536.865	3.585	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1	222801994	IIQSJWWOUQQYGR-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H](C)C(=O)NCc2cccnc2)cc1	222952500	GRIXNHXWMRSBLF-HSZRJFAPSA-N	564.708	3.541	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223014528	UXTYCIQOGLQFMY-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223148560	REJOUGQPDVJOBL-MHZLTWQESA-N	567.708	3.554	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	223600089	FORCKPCYVVJOLA-QHCPKHFHSA-N	517.692	3.746	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223705343	BSZCGKZNTKIIPR-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	223976181	ZKRRSXWVNIFUBD-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224291023	OEHIYLLQIONBNZ-KRWDZBQOSA-N	542.471	3.544	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225126627	CSSOVPOTQIWCNG-LJAQVGFWSA-N	579.719	3.829	0	40	KHAB	
COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)ccc1NS(C)(=O)=O	225418867	OQLVWIVRBJQSKB-DNQXCXABSA-N	520.640	3.825	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225456933	ZTDHIYKMCRSAPW-SFHVURJKSA-N	622.513	3.964	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CCC(C)CC4)ccc3OC)s2)cc1	225662320	AIUYRTQWRCVRSU-UHFFFAOYSA-N	502.618	3.895	0	40	KHAB	
COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2cc(OC)c(OC)c(OC)c2)cc1OC	225868237	SQUKAWFHOMOGCE-RGEXLXHISA-N	512.584	3.878	0	40	KHAB	
CCN(CC)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCCC(=O)O)C(=O)[C@@H]54)[C@H]23)cc1	245229293	SPXIXMYOIAPHLD-UEXMXFAASA-N	541.695	3.621	0	40	KHAB	
C[C@@H]1O[C@H](O[C@@H]2CO[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	248340665	VGUPGGKBLLIMNO-QUICZYICSA-N	750.967	3.521	0	40	KHAB	biogenic
COc1ccc(CN(CC(=O)O)C(=O)[C@@H]2OCC(=O)N(Cc3cccc(Cl)c3)[C@@H]2c2ccccc2)cc1	257247859	JAXAAFXGOZJUAT-KAYWLYCHSA-N	522.985	3.931	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260887957	KTYYDUKIRRHMCV-OAQYLSRUSA-N	525.671	3.804	0	40	KHAB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCCN(c2ccccc2)S(C)(=O)=O)cc1	408682600	ZWUPPSLFGDVPMZ-UHFFFAOYSA-N	501.630	3.981	0	40	KHAB	
CCOc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408682774	LOLMIZKIQPQWBK-PITOCHARSA-N	524.573	3.848	0	40	KHAB	
CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Br)cc4)c3)C(=O)[C@H]12	408684080	JKMJTLOBTVTQFI-IOYVRGJCSA-N	509.356	3.946	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Br)c3O)c(=O)n2[C@@H]1c1ccccc1OC	408919581	BFCIJZCACMJGHM-JZVSFUAJSA-N	563.857	3.928	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cccs1)C(C(=O)Nc1ccccc1)=C(C)N=2	408927787	RFUNKNUFDXHNSO-HZHYMEEXSA-N	559.669	3.877	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	409192152	VAKVIRRPDYXOEU-MKWGYRPRSA-N	558.612	3.854	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1I	409412084	QXGICMFEQSFWBT-UHFFFAOYSA-N	550.440	3.665	0	40	KHAB	
Cc1nn(C)cc1NC(=O)CN1CCOCCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1	2037885148	NFDPHJOLGVSGDD-UHFFFAOYSA-N	512.614	3.626	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4cccc5ccccc45)C3=O)CC2)ccc1Br	2657864	VILWWOAXLXHHKD-HSZRJFAPSA-N	542.455	3.549	0	40	KHAB	
O=c1c2cc(N3CCOCC3)ccc2nc(SCc2cc(=O)n3ccccc3n2)n1Cc1ccccc1	2971600	ZJMGTPLXOHYLKH-UHFFFAOYSA-N	511.607	3.582	0	40	KHAB	
O=S(=O)(Cc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@H]12	5434216	CRWCUWSYZCRDFC-YVHASNINSA-N	528.634	3.877	0	40	KHAB	biogenic,in-vitro
Cc1ccc(C)c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)C(=O)OCC(=O)Nc2cc(C)ccc2C)C3=O)c1	6166175	SVSSUWZYKRLYCH-NRFANRHFSA-N	585.613	3.882	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(Cc1ccccc1F)C(=O)c1snc(C(N)=O)c1N	6462219	PLGGJCMOECNNPK-NRFANRHFSA-N	527.622	3.660	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1	7059939	LPFGXUXBBFUAGS-XMMPIXPASA-N	545.621	3.546	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)o2)c(OC)c1	9412741	KJKOYORQJCSDJR-UHFFFAOYSA-N	500.577	3.959	0	40	KHAB	
COc1cc([C@@H]2C/C(=C3/C(=O)N(c4ccc(Cl)cc4)C(=O)N=C3O)NN2C(C)=O)cc(OC)c1OC	17028888	PEKDVDZCFYUPOK-IMGOXIFKSA-N	514.922	3.541	0	40	KHAB	
O=C(NCCCCCCNC(=O)N1CCN(C2CCCCC2)CC1)N1CCN(C2CCCCC2)CC1	19074975	QNTJYBSKLDXKJT-UHFFFAOYSA-N	504.764	3.867	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1	19855913	RIHWJRLLZGOARU-UHFFFAOYSA-N	527.668	3.927	0	40	KHAB	
Cc1ccc(OCC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(Cl)cc5)sc4n3)CC2)cc1	35535471	TUEKTTMBMBYIPT-UHFFFAOYSA-N	510.019	3.503	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(-n4ccnc4C)cc3)Oc3ccccc32)cc1	44885635	VTNAUHOBOHIEEI-SANMLTNESA-N	502.596	3.762	0	40	KHAB	
COc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1Cl	100092336	XSZQCIFEFBGNBL-UHFFFAOYSA-N	544.095	3.708	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2cccc(C)c2)cc1OC	100414342	MUABMCZHXWGGHA-AMGIVPHBSA-N	551.665	3.873	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	100684079	UFQLWSZEVRAYPJ-RISWYLRJSA-N	550.633	3.521	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1	101674242	IHDOVVNBQYMCSF-PCEYSVKOSA-N	552.562	3.651	0	40	KHAB	
COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@@H](CCSC)NC(=O)c1ccc(C(C)(C)C)cc1	103060100	TXJWQUQQBQLCST-QGZVFWFLSA-N	536.672	3.796	0	40	KHAB	
COc1cc([C@H]2c3cc4c(cc3[C@H](OC(=O)c3ccncc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	103890119	XUNFTUNXEHEAOR-MGKKLRQFSA-N	519.506	3.669	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)N(C)C)cc2)cc1Cl	113516182	MOLZMVLHFWDACT-UHFFFAOYSA-N	555.053	3.840	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2C)cc1	216459405	KOFHHFMEKJQKSS-UHFFFAOYSA-N	537.623	3.947	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223071842	DYNRXGSRFLEXOX-QZTJIDSGSA-N	520.051	3.597	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223196479	AEYYBQMWOVSHKF-SANMLTNESA-N	525.646	3.676	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223248712	HGGOUYAORKCXRI-SANMLTNESA-N	537.682	3.546	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223600609	KQTFUEFYBFSLQJ-QFIPXVFZSA-N	524.083	3.837	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223670087	ZIBIWIOIVYFVOX-DEOSSOPVSA-N	575.728	3.735	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223738783	LIJQYALOEDBRLU-WXVAWEFUSA-N	597.709	3.918	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223849627	FYMVVBBZUKVOPF-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224053350	XAWAZEQIKXSYKF-NDEPHWFRSA-N	568.715	3.913	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224138275	BXPGYKDPXIQUIW-HHHXNRCGSA-N	579.719	3.699	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224550808	AOHQXYQJFCIJGO-QHCPKHFHSA-N	505.656	3.952	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224661860	ZIBGETMGPGVDDZ-SFHVURJKSA-N	539.073	3.568	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1	224783189	OAENYWMKHCOZLW-UHFFFAOYSA-N	580.497	3.593	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224905234	WRXQCBZKYJZXBF-QGZVFWFLSA-N	514.475	3.866	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224906450	AIUPZDXXQMLGPU-INIZCTEOSA-N	547.480	3.689	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225429396	ZQPXMNMMXNDLIQ-SFHVURJKSA-N	578.062	3.855	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225511112	YKXYTOXXRDXUSD-XMMPIXPASA-N	532.037	3.631	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225627548	GMJLQDKHDJWDAS-MRXNPFEDSA-N	547.480	3.687	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCc1cccnc1)Cc1ccccc1	260719738	MFFVLEWFLXHBMB-SSEXGKCCSA-N	570.715	3.800	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl	260741673	BAVVGDGEAUIUES-GOSISDBHSA-N	522.067	3.591	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260779418	KGIPVGJEJUCDHE-LJQANCHMSA-N	506.068	3.891	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	260854943	GGJDOZMURYKAFK-HHHXNRCGSA-N	585.698	3.774	0	40	KHAB	
CNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)cc2Br)cc2cc(Br)ccc21	408577518	PIPGWZJUNMFGHG-UHFFFAOYSA-N	508.170	3.543	0	40	KHAB	
CCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408823715	ONYRXEPOYQSVGA-ZMIGGIFCSA-N	506.624	3.904	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	408825487	CQGKMYQNJHJWRE-LJJBLSSYSA-N	513.015	3.859	0	40	KHAB	
COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(I)c1OCC(=O)O	408845009	XMIDYVDLKCSLBC-WNBZBHRJSA-N	682.920	3.917	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(C)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408915299	ZFMOEGRYJKUYNC-NLZIUFDSSA-N	522.623	3.523	0	40	KHAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n21	409022716	QEZWKSZPDMOXBX-IAQXYPRLSA-N	623.529	3.949	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@H]1c1ccc(F)cc1	409117003	PWVMNAVKTSERGN-PIJNJCDPSA-N	553.615	3.854	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCC(=O)OC	409120478	VXUHZRGYSRJLIH-LZYBPNLTSA-N	556.740	3.992	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409155881	RHTGJQZQUXJIHK-CFEDROAVSA-N	644.775	3.572	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@@H]1c1ccccc1OC	409273286	JQRNEWWUFIGYMA-GJISQHIDSA-N	575.716	3.955	0	40	KHAB	
COc1ccc(-n2c(=O)c3c4c(sc3n3c(S[C@@H](C)C(=O)O)nnc23)CO[C@H](C(C)C)C4)cc1	2313659	NBKHINYPHZYFRD-LRDDRELGSA-N	500.602	3.766	0	40	KHAB	
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C	2415814	WWHDJJDKTKLCPB-NXCFDTQHSA-N	542.523	3.838	0	40	KHAB	
COc1ccc(CNC(=O)C[C@@H]2N=C3c4ccccc4N=C(SCC(=O)Nc4ccc(N(C)C)cc4)N3C2=O)cc1	2968394	SLTREPNSMDHODR-VWLOTQADSA-N	570.675	3.798	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nc2c1	3229264	KQIOVADMTQZMFQ-UHFFFAOYSA-N	525.564	3.943	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCc2cc(=O)oc3cc(C)ccc23)C(C)C)c1	3298714	LBBMHKNOEGJAFT-VWLOTQADSA-N	528.627	3.630	0	40	KHAB	
Cc1ccc(C)c(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)c1	6195572	SLQPKNPPUIOJMJ-DEOSSOPVSA-N	501.591	3.943	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(Cc1ccc(Cl)cc1)Cc1ccco1	6239198	MVQGKWZEORQHNZ-VWLOTQADSA-N	548.987	3.928	0	40	KHAB	
COc1cc2cc(CN(Cc3ccco3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2cc1OC	6239449	KJDQQFPGNWLNNX-UHFFFAOYSA-N	512.569	3.534	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCN(c3ccccc3F)CC2)cc1	6281726	QQOLCVOXSCIGEA-NDEPHWFRSA-N	539.615	3.931	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)N[C@@H](C)CCc3ccccc3)C(C)C)CC2)cc1	9452994	GEMOGDZIIHUKHF-NVQXNPDNSA-N	513.704	3.674	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@H](C)CCc3ccccc3)o2)c1	12599733	VQXYYIUPDREZSI-GOSISDBHSA-N	502.662	3.997	0	40	KHAB	
O=C(NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(Cl)cc1Cl	12624651	NHSDHGVLSBVBEM-UHFFFAOYSA-N	508.836	3.795	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc3c(c1)OCCCO3)n2CC	13135018	CCFIFRQTCSMTDQ-UHFFFAOYSA-N	500.621	3.819	0	40	KHAB	
CCN(c1ccc(OCC(=O)NCCc2ccc(OC)c(OC)c2)cc1)S(=O)(=O)c1ccc(C)cc1	13585265	POZAOWKJUOPRIQ-UHFFFAOYSA-N	512.628	3.965	0	40	KHAB	
C[C@H](c1nc(N2CCCCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1	22053345	KONBRQXMOZLPQK-JOCHJYFZSA-N	531.686	3.873	0	40	KHAB	
COc1ccc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccc5cc(OC)ccc5c4)CC3)ccc2c1	97977092	HLHDUFUGQUIRBJ-UHFFFAOYSA-N	526.636	3.705	0	40	KHAB	
COc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(C)cc2OC)[C@H](C)C1	101454691	YBZUZBBGITXJHL-OAHLLOKOSA-N	537.487	3.711	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cccc54)[C@H]3C2=O)cc1	101592590	MKLPAYLHDZRLPE-BCVXLEMTSA-N	534.572	3.569	0	40	KHAB	
COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	101656815	GHWRHWABXYJMCO-IERDGZPVSA-N	541.605	3.589	0	40	KHAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccc(OC)cc1OC	102252419	WVRLTNDMWARIRP-IZLXSDGUSA-N	556.663	3.817	0	40	KHAB	
O=C(Nc1ccc2c(c1)OCO2)N1CCN(Cc2cc(=O)n3nc(-c4ccc(Cl)cc4)sc3n2)CC1	102649794	AWKCUFCXDPJBCY-UHFFFAOYSA-N	524.990	3.550	0	40	KHAB	
COC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n12	103642724	IIKIHSZGLBORHX-PGFUTOFPSA-N	506.967	3.772	0	40	KHAB	
O=C1[C@@H]2[C@H]3[C@@H]4[C@@H]5[C@@H](C[C@@H]6[C@H]5[C@H]3C[C@]26S(=O)(=O)c2ccccc2)[C@@H](CCS(=O)(=O)c2ccccc2)[C@@H]14	104290845	BDGOYPZTCYTJMT-GUTUACILSA-N	508.661	3.656	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222508463	RSPBWAFZDLLNLE-SANMLTNESA-N	525.646	3.595	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	222918585	DFVXZNNHSOIEAU-QFIPXVFZSA-N	508.084	3.789	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	222989792	GGJXIHQQUIXRED-JOCHJYFZSA-N	517.692	3.965	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223095152	FIHOUPVUGKGPDI-HKBQPEDESA-N	641.234	3.659	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccccc1C(=O)NCc1ccccc1	223154314	LVBMNALQQYLLEG-UHFFFAOYSA-N	521.639	3.981	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223209793	YEUPPJSGYFJLIB-QFIPXVFZSA-N	531.675	3.602	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223599532	ZACMUEGHDJGLIU-QHCPKHFHSA-N	517.692	3.800	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	224104078	OXAFUUHMVFBKSF-KRWDZBQOSA-N	554.507	3.556	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224389709	SVGCNTWYJJACBR-RUZDIDTESA-N	531.650	3.661	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	224714494	AOPPXDDGGITFAO-HSZRJFAPSA-N	508.084	3.994	0	40	KHAB	
CCOc1ccccc1N(Cc1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)cc1)S(C)(=O)=O	224749744	KCHRNZNYUQYZPN-UHFFFAOYSA-N	537.682	3.814	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	224756548	NNNAMJCSFFCXIX-MHZLTWQESA-N	579.719	3.779	0	40	KHAB	
CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)c1ccc(S(C)(=O)=O)cc1	224818344	FRQLRMPIBQEYJV-INIZCTEOSA-N	549.483	3.930	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224937545	DTYWDTKOBDNPNY-SANMLTNESA-N	547.718	3.830	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224952263	GDIGJEYQXYODKZ-SANMLTNESA-N	565.667	3.915	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225057348	XPWCARHGHPYAJK-QHCPKHFHSA-N	567.708	3.885	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225162581	MWRIRTICBGRGDN-GOSISDBHSA-N	520.051	3.598	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225418562	JJNMEHNRVGWHSN-VWLOTQADSA-N	533.691	3.584	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225487494	WHIMEXPRFKRDIN-ZJSXRUAMSA-N	545.702	3.726	0	40	KHAB	
Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)cc1	225566504	SALOPRUSTYLFEB-LOSJGSFVSA-N	500.632	3.713	0	40	KHAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Br)cc2)cc1	226038513	RIJPXGMWXLPRFS-UHFFFAOYSA-N	614.971	3.697	0	40	KHAB	
O=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)Cc2ccccc2Br)C1)N1CCOCC1	257305123	SOMZJMIAXALXKJ-SANMLTNESA-N	515.448	3.928	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3c4ccc(Br)cc4C[C@H]3C)C2)cc1OC	260752131	XLTPZWDKETXROO-HZPDHXFCSA-N	523.449	3.845	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260764732	UYVGEFBARMCNLR-MRXNPFEDSA-N	560.500	3.719	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)[C@H](C)C(=O)NC(C)C)cc1	260779755	ZYOLAWHOIFACAR-OAQYLSRUSA-N	571.671	3.980	0	40	KHAB	
Cc1cccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260870757	FCPZDNDMSOITTE-OAQYLSRUSA-N	505.656	3.870	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1	260910667	CYBIUUXJVBOKIO-HHHXNRCGSA-N	579.719	3.902	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	261038702	YGLBLAGWGJRZRQ-XXBNENTESA-N	566.120	3.989	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	261048535	LMUIIBOQWRHRBD-LXFBAYGMSA-N	568.715	3.993	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)Nc1ccccc1Cl	408658918	RXPUAIHARMPICV-FQEVSTJZSA-N	505.958	3.534	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408821785	KFQJWFFXFTXPCP-SFKHYTNKSA-N	603.697	3.642	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1Cl	408828397	DVHNSLUNWUCKKM-AFHVAHMMSA-N	652.894	3.990	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC	408915130	PEEFSXMKLKONKD-GFPOGIEWSA-N	604.706	3.948	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(OC)c(OC)cc4OC)c(=O)n32)cc1	409082012	QUZJPTCZULLBHL-UQDCTOEPSA-N	571.655	3.908	0	40	KHAB	
COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(C)cc1	409268301	YULRDZXEKBWZOC-UHFFFAOYSA-N	543.667	3.622	0	40	KHAB	
Cn1cc(C(=O)N2CCCCC3(CCN(Cc4ccccc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)c2ccccc21	643578400	VSVBRUKIZROSRT-URLMMPGGSA-N	547.696	3.742	0	40	KHAB	
COc1ccc2cc(CN(C[C@H]3CCCO3)C(=S)NCCc3ccc(OC)c(OC)c3)c(=O)[nH]c2c1	879762	QFBHEUVRXCJAPS-JOCHJYFZSA-N	511.644	3.652	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc(I)cc1	982621	CPCFGNPGSYDWHQ-UHFFFAOYSA-N	514.385	3.920	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N(Cc3cccs3)C[C@@H]3CCCO3)cc2c1	6282629	DLMWVBYPDWQXJU-BKSPAHHJSA-N	536.658	3.534	0	40	KHAB	
COC(=O)C1=c2s/c(=C\c3ccccc3)c(=O)n2C(N)=C(c2nc3ccccc3s2)[C@@H]1c1ccccc1	8448516	LBMMBLHHCXPUHB-DYEBDLIZSA-N	523.639	3.754	0	40	KHAB	
Cc1nc(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1	12632551	QSXDDPYUULAIFO-UHFFFAOYSA-N	517.655	3.776	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OC)ccc4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC	16682388	JVGRMTTZKXYBPU-OCEWKHMESA-N	514.603	3.969	0	40	KHAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OC)=C(C)N=3)cc1OC	16692832	TZSJBXMKYCXPFR-LWUPDDLQSA-N	506.624	3.939	0	40	KHAB	
COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)N[C@H](C)CCc3ccccc3)co1)CC2	49543667	YAQZJVRQQZNEIO-HXUWFJFHSA-N	506.599	3.732	0	40	KHAB	biogenic
CCOC(=O)C1CCN([C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2CCc2ccccc2)CC1	57615738	LYIQKHWZHSSLGV-AREMUKBSSA-N	514.630	3.739	0	40	KHAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(=O)(=O)c2ccc(C)cc2)c1	60060406	XFKZTLDGXBYUGQ-UHFFFAOYSA-N	581.676	3.737	0	40	KHAB	
C[C@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12	98006368	WIUYFMVPBXWLAG-FLCULLBDSA-N	556.622	3.769	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC(C)(C)CC)c1cc(OC)c(OC)c(OC)c1	100355636	YMAWDYRPYLCEBL-SANMLTNESA-N	555.676	3.758	0	40	KHAB	
O=C(O)c1cn(C2CC2)c2cc(N3CCN([C@@H]4CC(=O)N(c5cc(Cl)cc(Cl)c5)C4=O)CC3)c(F)cc2c1=O	102923414	FBSSPRXOJAKKHP-HSZRJFAPSA-N	573.408	3.935	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1N/C=C1/C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccccc21	103004101	PCVBUOKMYSPPJM-DEDYPNTBSA-N	516.506	3.855	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC)CC)c2)c1	103040452	CNKVDUPBUFOTNN-UHFFFAOYSA-N	532.084	3.662	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)ccc1OCC(=O)N1CCOCC1	106738859	WMBRTRZSKHYRAQ-AFPJDJCSSA-N	546.985	3.551	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223312578	QDESPMVKIMXPMR-GOSISDBHSA-N	543.517	3.940	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223644591	QNIAUJXVNDUBQG-OAQYLSRUSA-N	524.083	3.837	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223764875	YUPJLMQJZBIIFY-QFIPXVFZSA-N	512.047	3.969	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223769938	VAEAZRLVCPLILZ-NRFANRHFSA-N	515.676	3.554	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1OC	223859188	NBCCMAPUQDRREX-UHFFFAOYSA-N	507.461	3.681	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223877753	DIMWQJMLBKPDCF-QGZVFWFLSA-N	510.031	3.721	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223895414	NSDQOSPDMRFOHY-KRWDZBQOSA-N	514.475	3.930	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224024229	WBVLPWQPSFQFQU-NRFANRHFSA-N	515.676	3.554	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224410891	DLWQFVHYRDIQKV-FQEVSTJZSA-N	518.438	3.842	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224479362	BWBZSVHLEBKCIG-QFIPXVFZSA-N	547.718	3.830	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224537740	SRZQISUGWJOPIJ-AREMUKBSSA-N	599.681	3.744	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224574346	LQHPJWGFFQUCFR-HXUWFJFHSA-N	530.474	3.712	0	40	KHAB	
CCOc1ccc(N(Cc2ccc(C(=O)NCc3cccc(CN4CCOCC4)c3)cc2)S(C)(=O)=O)cc1	224749810	FDVFUCDWGCJHOS-UHFFFAOYSA-N	537.682	3.814	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224789387	YVZWVPFALMRVSW-MRXNPFEDSA-N	544.899	3.812	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	224864349	UKTVFMXLHKFGPU-NRFANRHFSA-N	571.671	3.982	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225213780	WDWXDIKAMFMNQF-QHCPKHFHSA-N	529.634	3.617	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225266592	QFXXGINBEVSREM-QZTJIDSGSA-N	543.517	3.938	0	40	KHAB	
O=C(CCc1nc(-c2ccc(I)cc2)no1)N1CCN(Cc2ccccc2)CC1	225839632	FEHXDWYYWOZYMA-UHFFFAOYSA-N	502.356	3.618	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260733999	LGCLVUNCIKJDFM-JOCHJYFZSA-N	517.692	3.882	0	40	KHAB	
COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)c1	260820139	VXFLLVFGBWCVQS-LJQANCHMSA-N	536.094	3.835	0	40	KHAB	
CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c(C)c2)CC1=O	408674418	ZJYPNGWQQNPMFQ-YEWUTYDMSA-N	526.589	3.910	0	40	KHAB	
CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408675176	AIBPMWWUZQDAFS-IAEISPRFSA-N	511.800	3.640	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)cc1	408691296	ZGBNIKGUQQSMQR-WUBOSGNUSA-N	516.550	3.751	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(I)c(OCC(=O)O)c(OC)c4)c(=O)n32)c1	408825594	DYBTXSGKPXAMFN-CJIXEESDSA-N	711.534	3.959	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)ccc4OC)c(=O)n32)cc1OCC	408934711	CUZLKSYEWVKFCP-CXSSSTRGSA-N	573.465	3.587	0	40	KHAB	
C[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	409000745	FQQMZKIZYOVWFT-CZAAIQMYSA-N	526.440	3.876	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409040967	VIJZHZCNAKKSGG-KWXRMHBDSA-N	764.591	3.677	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409086594	FMAIGNQSVQHBGH-IOKRJLGCSA-N	561.454	3.870	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OC)c(=O)n2[C@H]1c1ccccc1OC	409108047	URTDKGXAPPQGBY-NLZIUFDSSA-N	526.058	3.774	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc(I)c1O	409272588	NKYJCVDTDPLFMS-GIDUJCDVSA-N	546.289	3.959	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3ccccc3OC)CC2)cc1Cl	409391897	PCFMHZMLNKAJGP-UHFFFAOYSA-N	558.100	3.939	0	40	KHAB	
C[C@H]1CN(C(=O)CN2c3cncc(c3)C(=O)N(CC(=O)N3C[C@H](C)O[C@H](C)C3)CCCCCCOc3ccccc32)C[C@H](C)O1	643585087	PILIGAOYKQXNCU-XUJYPJAKSA-N	621.779	3.886	0	40	KHAB	
C[C@@H]1[C@H]2C3=CC[C@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C(=O)O)CC[C@@]2(C(=O)O)CC[C@H]1C	1549184092	AXNXSFBKZQIMPF-LGVXBQINSA-N	648.834	3.978	0	40	KHAB	
COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1Cc2ccccc2C[C@@H]1CN1C(=O)c2ccccc2C1=O	1272903	LSZXJGUXDMQBQF-HXUWFJFHSA-N	552.587	3.625	0	40	KHAB	
CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)c2C(N)=O)C1	3007085	TZNUBSKJAGJJQO-UHFFFAOYSA-N	524.668	3.619	0	40	KHAB	
COc1ccc(C(=O)Nc2nc3c(s2)C[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]3CC(=O)NC(C)C)cc1	3841079	HKXZZBVIOMCGQY-BWSFKYGTSA-N	515.676	3.734	0	40	KHAB	biogenic,in-vitro
Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1C	13734754	LXZOVEDDRMTTJZ-YSRRZRNESA-N	504.590	3.993	0	40	KHAB	
O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	13988046	XMVTUDPDKJWXRG-UHFFFAOYSA-N	514.032	3.796	0	40	KHAB	
C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)c1ccccc1	16044559	QAJHXNGUCGCHOU-QPPBQGQZSA-N	513.594	3.751	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)Cc3nnnn3C[C@H]3CCCO3)cc2c1	57642890	VCRFRGVAPRIJCU-JOCHJYFZSA-N	509.010	3.948	0	40	KHAB	
O=c1ccn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@@H]2O)c(=S)[nH]1	85408794	DPTFURUZUAETMI-HMNRDNJPSA-N	502.592	3.534	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)sc(-c2ccccc2)c1C	97981543	KKUYWZFELUQUND-UHFFFAOYSA-N	545.658	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@@H]1c1cccs1	100185769	XFCHWTLWDHREID-XOYGFPHKSA-N	534.615	3.906	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](c2ccc(C)o2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1	100324772	RWRYEYQCWOUYBC-QFIPXVFZSA-N	537.573	3.578	0	40	KHAB	
COc1ccccc1CN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(OC)c(OC)c1	100414029	IHOJZWIBUITLRO-SKCUWOTOSA-N	581.691	3.569	0	40	KHAB	
CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)NCc2ccc4c(c2)OCO4)cc1)OCO3	102755868	VZTCJYTVNIZMNS-UHFFFAOYSA-N	602.669	3.841	0	40	KHAB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)C3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)C2=O)cc1	103037742	KLTWCKLRYPTGNG-LTGZKZEYSA-N	597.637	3.967	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	105498135	YDKUPYAFQFAJKM-DKOMQPSQSA-N	601.475	3.503	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1	139712990	LNXFSURFHSSCRC-UHFFFAOYSA-N	531.656	3.768	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222957044	IIHYHKRFLWFCOI-AWEZNQCLSA-N	537.963	3.817	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223298102	ZTYBAZRLQPVRSN-NRFANRHFSA-N	514.475	3.930	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)Cc1ccccc1	223298820	UWFGKXZEKOEENR-LMSSTIIKSA-N	549.693	3.514	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223342725	XSMUNTARGZWPKJ-NRFANRHFSA-N	514.475	3.930	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223859846	ZPKRKZBMWDPZNJ-INIZCTEOSA-N	517.545	3.554	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223891807	PBJVBKXCHCMMSU-KRWDZBQOSA-N	514.475	3.930	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224028643	YBZMRNBQPBAKDS-QFIPXVFZSA-N	613.733	3.860	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224340153	CPVYLXUKVZMOTJ-HSZRJFAPSA-N	566.120	3.989	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224401493	FZERTWSYMCYOJE-QHCPKHFHSA-N	524.058	3.966	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)s1	224814856	OLXZORHPXLQOMZ-UHFFFAOYSA-N	527.049	3.675	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225561052	DNYTUVJNWWRGKM-INIZCTEOSA-N	544.899	3.810	0	40	KHAB	
COc1cccc(C(=O)N2CCC[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c1	257271713	MZLZZNCURWYJPS-HHHXNRCGSA-N	500.039	3.814	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260713518	DJIKSHFZLIFYJR-LJQANCHMSA-N	524.083	3.837	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260767538	VCJGZTILXJVIFT-HXUWFJFHSA-N	503.665	3.527	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl	260997372	DQMNXIZRHZARNJ-MRXNPFEDSA-N	528.046	3.586	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	261061658	NYROWCCGQGTSFC-AEFFLSMTSA-N	512.047	3.886	0	40	KHAB	
CCCc1nc(S/C(=C\c2cc(I)cc(I)c2O)C(=O)O)n[nH]1	408633148	WKYGIDOGUABFBC-YHYXMXQVSA-N	557.151	3.890	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)cc2)cc1	408685846	LYEUEGKUTGDDRJ-XYURVEJXSA-N	518.566	3.997	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OC(C)C)cc4)c(=O)n32)cc1OCC	408938078	RPSWFLYSRILZGD-KXERKJKRSA-N	522.623	3.603	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)cc3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408948322	REDISYKWQYGWRF-JYWRCUDFSA-N	580.831	3.675	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408955231	XULCIVOYJUGUBG-QFXXMJIKSA-N	528.030	3.654	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1cccc(OC)c1	408994638	IIAMMFQDNHWZTQ-OLIAQGHGSA-N	526.614	3.953	0	40	KHAB	
COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1Br	409015076	AGBJKJGCTXMKDT-XSFVSMFZSA-N	516.417	3.843	0	40	KHAB	
CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)COc3ccccc3Cl)CCO2)C1=O	643556500	KQMHDTGJHCQMMH-MHZLTWQESA-N	501.023	3.970	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc3c(C)cc4ccc(OC)cc4n23)cc1	877269	MKWDESWYHJHRHT-UHFFFAOYSA-N	513.645	3.961	0	40	KHAB	
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)s1	1770494	HNVMWWQLFVZCBA-UHFFFAOYSA-N	549.700	3.718	0	40	KHAB	
Cc1cc(Br)c(OC[C@@H](O)CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(Br)c1	1839056	KEIZTNGUQYYXTI-XHSDSOJGSA-N	512.242	3.541	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](CC(C)C)C(=O)NC3CCCC3)n2)cc1OC	6190465	XEJMNISUUYPWFW-HSZRJFAPSA-N	520.634	3.864	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1	6601250	XQHBCQZKBQRFQS-NRFANRHFSA-N	509.632	3.521	0	40	KHAB	
COc1ccc(Cl)cc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1	12486632	GFGHLUSLKYKEPH-CPJSRVTESA-N	525.989	3.741	0	40	KHAB	
COc1ccccc1CN(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccco1	12872515	LFIRYXHPQVUXJZ-HSZRJFAPSA-N	506.540	3.569	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(=O)OC)c1	13023523	PUBWVVJMDAKGID-VWLOTQADSA-N	514.586	3.692	0	40	KHAB	
CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)C1=O	14163517	QOFNDJNJQSSSCH-SEXOINJZSA-N	526.659	3.539	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)S(C)(=O)=O	20060957	BRBGSFUUONXGFG-UHFFFAOYSA-N	508.021	3.854	0	40	KHAB	
C[C@]12C(=O)N(CCCN3CCOCC3)CC(=O)N1C[C@H](c1ccccc1Cl)c1c2[nH]c2ccccc12	20610449	OXOWQFAHRZOITE-PIKZIKFNSA-N	507.034	3.575	0	40	KHAB	biogenic
O=C1N=C(O)C2(C(=O)N1)[C@H](c1cccc(Br)c1)NC(=S)N[C@H]2c1cccc(Br)c1	33357597	QCSIJYTWXHVHSE-KBPBESRZSA-N	538.221	3.664	0	40	KHAB	
Cc1ccc(N2C(=O)/C(=C\c3ccc(C(C)C)cc3)N=C2SCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	34714178	MELVKXPHWSISOA-KURUZVKSSA-N	511.669	3.899	0	40	KHAB	
CC(C)CCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(CC(=O)c3ccccc3)nc12	45943634	QAMVHGAXOOQKFN-UHFFFAOYSA-N	515.614	3.802	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(-n2ccnc2)cc1	59853669	ZKFFPGBDIZSHKJ-UHFFFAOYSA-N	572.428	3.989	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	60016272	HVSIDNWFFMQUTG-UHFFFAOYSA-N	531.656	3.524	0	40	KHAB	
C[C@H](O)[C@@H](NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C1=O)C(=O)O	70705332	ZWCZZKQDONHMCA-KMBZULAFSA-N	573.005	3.868	0	40	KHAB	biogenic
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)/C(=C/c1cccs1)c1cccs1	97979410	JSGNLIULDAOULK-XMHGGMMESA-N	548.664	3.562	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](CC(C)C)N[C@@]4(C(=O)N(CC(=O)N5CCc6ccccc65)c5ccccc54)[C@H]3C2=O)cc1	103017900	PGZILDWXWNYEMZ-CFCKTANGSA-N	605.695	3.600	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	222625914	AKYIZRAQQMEFIF-OAQYLSRUSA-N	512.047	3.886	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223113870	HVNUEFVRHSVHEZ-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224282330	SQOMOQCJPLJSKX-HXUWFJFHSA-N	500.448	3.703	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	224625443	FNLYUDFGIJKAPC-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	224643551	FYBYXRJJOCHEPL-QHCPKHFHSA-N	517.692	3.739	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccccc2)c1	224708515	POZKYEXKNOYWTD-UHFFFAOYSA-N	507.656	3.647	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224736895	ISARZCRGRCXJLS-JOCHJYFZSA-N	517.692	3.883	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225248136	VWHSWTMSTUSAPO-QGZVFWFLSA-N	542.471	3.688	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225372141	IFHGBKXNPHQOFH-JOCHJYFZSA-N	554.507	3.557	0	40	KHAB	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCC(=O)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	230494308	PNYHBAKBBQCIDX-WSTRYJQKSA-N	842.025	3.563	0	40	KHAB	
COc1cccc(-c2cc(-c3cc(CC(=O)O)ccc3OCC(N)=O)nn2CCc2ccccc2)c1OC	257279659	OHPSAYQDGKUQCJ-UHFFFAOYSA-N	515.566	3.968	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	260571654	APQNIABWDYUPTN-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	261030600	XDMMUYYRRLQWPF-REWPJTCUSA-N	533.691	3.500	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(Cl)cc1Cl	408630329	RXRNOLDDHTZHAK-UHFFFAOYSA-N	507.399	3.723	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(C(=O)OC(C)C)cc2)C1	408659468	SNLRPETYVGVPDU-QGZVFWFLSA-N	517.376	3.858	0	40	KHAB	
COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)c1	408668241	VETNINRDMCTDLB-ZDUSSCGKSA-N	525.783	3.963	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c(C)cc1Br	408680374	HQZWHEXPWWNNFZ-IQUZMVKNSA-N	505.409	3.603	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCC(N(C)C)CC4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408769199	LUIWLHOKYWCCBM-ZDZYTSRMSA-N	659.603	3.701	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Br)o3)c(=O)n2[C@H]1c1cccc(OC)c1	408860252	XICGIBZBRBCWRU-BXBHGGAKSA-N	582.270	3.925	0	40	KHAB	
COc1ccccc1N1CCN(Cc2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc2)CC1	408861010	KTZBQTULZXUTMR-UHFFFAOYSA-N	500.643	3.988	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Br)OCO4)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408912453	QLXOWCHFYLTPAA-KIHONOKQSA-N	601.475	3.697	0	40	KHAB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n21	409017581	SHTMHXYENNTQBN-OGRZUZBBSA-N	536.650	3.531	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(=O)(=O)c2ccccc2)c1	409024972	ONMBAOYGQVKJAX-UHFFFAOYSA-N	523.611	3.774	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035065	ISVKPWYVAVQKAG-CDFDVJQDSA-N	723.982	3.628	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	409048968	POINFYYIFZWDFI-WWFXOLRUSA-N	564.660	3.527	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409093059	ZASXCBSJGMSZJK-LCQSEVKBSA-N	579.719	3.917	0	40	KHAB	
CC[C@H](C)Oc1c(Cl)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1OC	409097491	MKAINVYNAPOLMY-NSHDSACASA-N	569.105	3.651	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3O)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409105249	KEWDUHHRMWEHDQ-QEYQTOMISA-N	557.672	3.980	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	409146358	SKTQQDLPXHPRSL-SBXHHDGASA-N	626.529	3.703	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccccc4OC(F)F)c(=O)n32)c1	409152134	DLBLUFLIBHCNFM-WLJFKGHSSA-N	514.550	3.797	0	40	KHAB	
COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1Br	409197921	RZEPRQSIIPCOIU-DEDYPNTBSA-N	532.416	3.969	0	40	KHAB	
CCOC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC	409234482	KVSJNWJULKRGAV-GIJQJNRQSA-N	503.349	3.801	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(C)c(C)c2)c1	409382503	NTYVDQSLKCWXBO-RPWUZVMVSA-N	521.522	3.795	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)c1	409411648	YNEODFSXUGUCKX-IBGZPJMESA-N	561.682	3.915	0	40	KHAB	
C[C@@H](C1OCC2(CO1)COC([C@@H](C)S(=O)(=O)c1ccc(Cl)cc1)OC2)S(=O)(=O)c1ccc(Cl)cc1	1667561	QQKPXTFZRKNRSD-BZRHQINLSA-N	565.493	3.750	0	40	KHAB	
COc1ccc(CCNC(=S)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1OC	6279723	XBVMNZWQWGNGPV-UHFFFAOYSA-N	521.595	3.986	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1	6601469	RDSGEPGNORCWQO-VWLOTQADSA-N	543.649	3.923	0	40	KHAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)cc1	6822179	LMUAVHXTCAIEFJ-XMMPIXPASA-N	547.612	3.936	0	40	KHAB	
COc1cc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc(Br)c1O	9849585	GJLSSJFBQYTPLY-UHFFFAOYSA-N	506.416	3.863	0	40	KHAB	
COC(=O)c1cc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1	10327175	KHVUOWWJQCAYPB-QGZVFWFLSA-N	522.579	3.960	0	40	KHAB	
C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCCc2ccccc21	12565669	HHDRRYSUAWHUDM-SFHVURJKSA-N	522.579	3.783	0	40	KHAB	
CC(C)OCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(C)C	12887391	UNBUTAWPPGPIEL-KLJDGLGGSA-N	516.642	3.710	0	40	KHAB	biogenic
CCC(C)(C)NC(=O)[C@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1cc(OC)cc(OC)c1	13031930	JXKINKIPQDHBQD-SANMLTNESA-N	518.618	3.866	0	40	KHAB	
Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1	14413484	ZKSGMNMZONJZDE-UHFFFAOYSA-N	513.641	3.614	0	40	KHAB	
Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cc1	15911976	PDEBKYQFYOWWOS-UHFFFAOYSA-N	520.677	3.670	0	40	KHAB	
COc1ccc([C@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	20011218	AHVXYGHWACDBCD-IBGZPJMESA-N	528.627	3.789	0	40	KHAB	
O=C(c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	23633472	IISFYGQAXLDGLD-UHFFFAOYSA-N	500.580	3.735	0	40	KHAB	
O=C(C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)N1CCN(c2cccc(Cl)c2)CC1	59923948	RDVGNZJZDSLQIX-UHFFFAOYSA-N	540.911	3.993	0	40	KHAB	
COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](C)C(=O)O)C(=O)N32)cc1	70700623	OBFMOESPLMHQPY-JRWZBITLSA-N	538.560	3.862	0	40	KHAB	biogenic
NC(=O)c1nsc(C(=O)N(Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1N	100284624	FHORBORFILJJHW-NRFANRHFSA-N	523.615	3.725	0	40	KHAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1	100323845	ARWLNSPVLLBQQE-HSZRJFAPSA-N	533.585	3.682	0	40	KHAB	
CC1(C)C[C@@H]2C[C@](C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)C1	100616092	JMASXCFWPHVNAL-AMGIVPHBSA-N	561.726	3.549	0	40	KHAB	
CCCCOc1ccc(N2C(=O)C[C@H](N(O)[C@@H]3CC(=O)N(c4ccc(OCCCC)cc4)C3=O)C2=O)cc1	101025770	ILABNMQRQHMWEU-PSWAGMNNSA-N	523.586	3.700	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)sc(C)c1C	103006942	LKLVZIAUTOUXRS-UHFFFAOYSA-N	533.594	3.505	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C\c3cc4c(cc3Cl)OCO4)c2=O)=N1	207310338	MJSDWVQTSPGTBO-DKOMQPSQSA-N	541.025	3.969	0	40	KHAB	
O=C(NCCSc1nc(-c2ccccc2)n[nH]1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	222560804	BZVRFXVHWVPASB-UHFFFAOYSA-N	521.668	3.934	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	222741632	UEXVXCFHNJWKQO-LVCYWYKZSA-N	508.446	3.967	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	222763316	BQPNIEOGUUDMBK-UHFFFAOYSA-N	506.930	3.960	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223769058	HCUHIUJUINRZPV-NRFANRHFSA-N	515.676	3.636	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224107731	ACYOIJPFUYATMJ-QFIPXVFZSA-N	529.703	3.760	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	224532144	KIBSOTMINUODGW-QHCPKHFHSA-N	508.084	3.994	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224550275	LQKYBLKEWIHFCW-RUZDIDTESA-N	517.692	3.821	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224639136	KGGHHOXWKDLUSI-INIZCTEOSA-N	500.448	3.556	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224865559	FAJKCBLPJDJFBA-HXUWFJFHSA-N	587.645	3.875	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	224888622	LXFZXQWLDUQUCX-DEOSSOPVSA-N	517.692	3.603	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1	225187337	QEMKQZRLMBDDEE-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)ccc1NS(C)(=O)=O	225416676	QRIYAHSUSGCSQT-DNQXCXABSA-N	520.640	3.825	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225433506	YQTGXVVSUQRRAE-RTBURBONSA-N	538.508	3.590	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2)cc1	225495585	HEDJACOTMMPBAM-UHFFFAOYSA-N	521.639	3.707	0	40	KHAB	
CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1cc(C(F)(F)F)ccc1Cl	225659280	JDWSOIZVDQUGQC-UHFFFAOYSA-N	504.958	3.989	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225691686	URDUTDLJFROFHP-IBGZPJMESA-N	509.619	3.701	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225707921	HERQXOOXOXPSRV-HXUWFJFHSA-N	524.481	3.547	0	40	KHAB	
CCN(CC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)S(=O)(=O)c1ccc(F)cc1	226056333	IMOWWBFTZCMQPQ-UHFFFAOYSA-N	552.049	3.880	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)cc1	227138761	VJLWTZFOBHJEEQ-KZNSCSPQSA-N	543.664	3.866	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1c1ccc2c(c1)OCO2	230044921	YAPHKTAXQNRXCF-LGZHOBANSA-N	585.414	3.827	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260866042	ALEHBLZMMIDYGP-PKTZIBPZSA-N	516.708	3.557	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)CC1	408636047	PGAZVSXUIHVXKU-UHFFFAOYSA-N	535.666	3.873	0	40	KHAB	
CCOC(=O)Cn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408822789	MCWUXXOPYJRVLH-LKWZWFHSSA-N	543.645	3.625	0	40	KHAB	
CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3Br)c(=O)n21	409012171	HWGLSOGOUPPEIK-ZDGAQAAHSA-N	647.544	3.612	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/[C@H]4C(=O)N(c5ccccc5)N=C4C)c(=O)n32)c1	409016253	FTSXRTHANVVFIG-WYXFLIMSSA-N	577.666	3.873	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409030130	CCZXINVWNRJKPM-XUJHGBKNSA-N	679.531	3.519	0	40	KHAB	
CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)S(C)(=O)=O	409346221	MYXTVCIUEMAVEO-UHFFFAOYSA-N	538.445	3.898	0	40	KHAB	
Cc1ccc(Cl)cc1S(=O)(=O)N(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@H]1NCc1ccccc1	575425023	DJLKRSIIUQTUIL-RPWUZVMVSA-N	519.088	3.795	0	40	KHAB	
COc1ccc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)cc1OCCn1cc(C)cn1	585274084	VTJPYHUOJLKZIM-SANMLTNESA-N	502.011	3.575	0	40	KHAB	
CN(CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C)C(=O)c1ccc2c(c1)OCO2	643559708	FAEVFMQKELIONR-QHCPKHFHSA-N	523.630	3.820	0	40	KHAB	
COc1ccccc1CCC(=O)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578375	USJCTCBOXWZJKH-WUFINQPMSA-N	552.712	3.578	0	40	KHAB	
COc1ccc([C@](OC[C@H]2O[C@H](n3ccc(=NC(=O)c4ccccc4)nc3O)[C@H](O)[C@@H]2O)(c2ccccc2)c2cccc(OC)c2)cc1	1569990102	BAQYNHIPXQFDKH-GXVOWDDKSA-N	649.700	3.975	0	40	KHAB	
Cc1ccc(NC(=O)CN2CCC3(CC=CC[C@@H]4COCC[C@@H]4NC(=O)[C@@H](CC(C)C)NC3=O)CC2)c(C)c1	1615126819	NHEKNDODUOPTJC-FXVJXKIMSA-N	538.733	3.726	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074519	VNEVDKQRRMKDFI-HSZRJFAPSA-N	508.529	3.896	0	40	KHAB	
CCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)OCC(=O)Nc2ccc(CC)cc2)C3=O)cc1	6166146	CYXJWBKLXQFUHO-LJQANCHMSA-N	585.613	3.773	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1	6601031	VWSIQJUJNDMZNH-HSZRJFAPSA-N	521.643	3.978	0	40	KHAB	
O=C(Nc1ccc(N2CCOCC2)cc1)[C@H](c1csnn1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2C1=O	8695972	JMCIBRLPAFHHAL-NDEPHWFRSA-N	614.659	3.519	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(OC)cc4)cs3)cc2)CC1	11852946	JLPUBEOYHCPZBR-UHFFFAOYSA-N	530.628	3.534	0	40	KHAB	
Cc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)o1	12472916	XSOJWNFMNHBGST-OAQYLSRUSA-N	507.547	3.569	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3ccc(Cl)cc3)n2)o1	12702333	MWHPEPGGYJZDGY-QPPBQGQZSA-N	527.025	3.703	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1cccc(F)c1	12710532	BZGGOYJEXISCET-FXTIPPFDSA-N	505.587	3.523	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	15969415	IRFOMQVEONEZJC-YTEUAAESSA-N	506.562	3.653	0	40	KHAB	biogenic
COC(=O)c1ccc2c(c1)NC(=O)/C2=C(/Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1	22449469	XZXHXSATPCNXJR-ZQHSETAFSA-N	539.636	3.616	0	40	KHAB	in-vitro
O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O)N1CCN(c2ccccc2)CC1	29749273	KPGQCQQRIBIMKC-SANMLTNESA-N	591.697	3.715	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	59418482	KPISUFBPPXCRDO-CVGPFBNFSA-N	513.015	3.859	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)c1OC	100308211	ZNSUTAKVOAGGMG-QHCPKHFHSA-N	551.669	3.674	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4c(OC)cc(OC)cc4OC)c(=O)n32)cc1	101515651	FJSZJRQHBXIPGI-RGFRMHDHSA-N	571.655	3.908	0	40	KHAB	
O=C(OC[C@@H]1O[C@H](n2ncc(=S)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1	103257889	SZFMEFKXFONLHR-LFBFJMOVSA-N	573.583	3.506	0	40	KHAB	
COc1cc(C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC	104103865	OGIRBWABCVNBEI-JYICUVCFSA-N	557.578	3.866	0	40	KHAB	
CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	108952228	ZFJGTYNOGFPVLM-GOSISDBHSA-N	524.430	3.808	0	40	KHAB	
NS(=O)(=O)c1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=S)Nc4ccccc4)cc3)C2=O)cc1	113562946	SDCWYIXIGJGTMR-HXUWFJFHSA-N	512.638	3.567	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)CSC2=N/C(=C/c3cc4ccccc4[nH]3)C(=O)N2c2ccccc2)cc1	113628795	PIWLUVGPXBYSHS-HZHRSRAPSA-N	531.619	3.931	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223195715	RONDAABBDIFADV-HHHXNRCGSA-N	567.708	3.554	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223525190	HDAVWIFUTAQZDW-QFIPXVFZSA-N	583.707	3.851	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2ccc(Cl)c(Cl)c2)cc1	224238004	GGHVVQDCUFEMNW-UHFFFAOYSA-N	600.546	3.943	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224360163	JDEUPLYTSONXON-UODIDJSMSA-N	519.617	3.633	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)c2ccccc2)cc1OC	224659542	IAHDOJKMBLGBQI-NRFANRHFSA-N	571.671	3.980	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224736827	YKVOUBYIIIRTOO-QFIPXVFZSA-N	517.692	3.883	0	40	KHAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2O1	226072843	BENDYFQBVCRPKX-AREMUKBSSA-N	554.068	3.851	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	260757633	RNOVVNCOPJANGE-QGZVFWFLSA-N	572.511	3.863	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260778667	IIUXICQOKNXFRY-HXUWFJFHSA-N	503.640	3.766	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	260858327	NRLNSIHMAGSQDU-HXUWFJFHSA-N	511.619	3.747	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	260906955	FKUDXBYQRKAKEF-IRXDYDNUSA-N	514.475	3.946	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260970582	IVIDACLDKXMYQN-LJQANCHMSA-N	506.068	3.891	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Br)c1OCc1ccccc1F	408548680	LBIYVIHDINDSEG-RQZCQDPDSA-N	507.312	3.632	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1C	408594272	PMDYOVVMWUCGLO-JXMROGBWSA-N	511.688	3.652	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)ccc1Br	408656748	OFICEQXOLDIRCH-OAQYLSRUSA-N	564.436	3.951	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)cc2)cc1	408678913	KFEMZXNPCDFECC-KRWDZBQOSA-N	535.669	3.597	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408830674	NKXASVDAYSTKSS-MNGMOJQWSA-N	668.893	3.528	0	40	KHAB	
CCOC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC	409022029	CJEOSRVJIRODLI-VXLYETTFSA-N	560.401	3.630	0	40	KHAB	
O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2	409390441	VIVGOAFYYXBZMU-UHFFFAOYSA-N	517.401	3.685	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1	409400444	QYACDCSHNDDORJ-BKUYFWCQSA-N	533.537	3.884	0	40	KHAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(C5CCCC5)ccc41)CC[C@@H]3O)N(C1CCCCC1)C2	514287573	MWGVVUJKPIXSMH-USJHEHEUSA-N	539.717	3.657	0	40	KHAB	
COc1ccc(C)cc1NC(=O)CN1CCC2(CC=CCCOc3ccccc3C(=O)NCCCNC2=O)CC1	1615125856	KILXOPPPZYBMGJ-UHFFFAOYSA-N	548.684	3.689	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCc4ccccc43)n2[C@H](C)COC)c1	3221175	RIMZEPOYOBEBTK-LJQANCHMSA-N	543.715	3.864	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)c1	12483568	YQXHARDSTZWWEG-VAVYLYDRSA-N	527.625	3.548	0	40	KHAB	
COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)N2CCOCC2)cc1	12526217	AMQMOQQOQDFLQS-AREMUKBSSA-N	509.628	3.608	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1	12711139	LTSWEJIJXFCNJE-HSZRJFAPSA-N	521.643	3.897	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cc(Cl)ccc1Cl	14396264	SJUQSMZTQBYTAJ-UHFFFAOYSA-N	514.431	3.651	0	40	KHAB	
Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3cccs3)C[C@@H]3CCCO3)c(=O)[nH]c12	20082986	SSLNYDCRWSGPKO-WATLYSKOSA-N	520.659	3.834	0	40	KHAB	
Cc1ccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)c(C)c1	59671349	AZLMVVZRVKHBAB-HKUYNNGSSA-N	526.453	3.919	0	40	KHAB	
Cc1cccc(C)c1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	59671368	MQJFDSSOKLYANA-FUHWJXTLSA-N	526.453	3.919	0	40	KHAB	
O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59837637	ZKBCEKNXGOYPKR-UHFFFAOYSA-N	606.564	3.741	0	40	KHAB	
CCCc1ccc(N(Cc2nnc3n(C)c(=O)c4ccccc4n23)Cc2nnc3n(C)c(=O)c4ccccc4n23)cc1	96018700	TURKEEUCQNCLFO-UHFFFAOYSA-N	559.634	3.635	0	40	KHAB	
CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1cccc([C@@](O)(C(=O)OCC)C(F)(F)F)c1)C(F)(F)F	97949530	UXJIZQGLFCJGLO-RTWAWAEBSA-N	536.425	3.663	0	40	KHAB	
COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C	97985101	FOWDGTABASUGRQ-UHFFFAOYSA-N	650.783	3.574	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(OC)cc4)C3)cc2)cc1	100093005	GUCCBHYKKIVHDF-FQEVSTJZSA-N	573.693	3.934	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(=O)c4ccco4)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	100303071	NDDCWVBCVPCHKE-ZMIGGIFCSA-N	544.585	3.619	0	40	KHAB	
COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)Nc4ccc(S(=O)(=O)N5CCCCCC5)cc4)C3=O)ccc2c1	102896355	TZUBGQGNBUMBNK-LJAQVGFWSA-N	564.664	3.819	0	40	KHAB	
O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	102933915	AXXHHKIUDALAKO-UHFFFAOYSA-N	586.475	3.773	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c1	113638627	KRFYCXKYIUXPMB-UHFFFAOYSA-N	543.425	3.747	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	139857044	SRVSRURXYRGXMC-UHFFFAOYSA-N	583.707	3.829	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222587084	IOUKOVVCCSRAQN-SANMLTNESA-N	583.682	3.529	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccccc1C(=O)NCC(C)C	222996357	MTQZYPVOAPNCPO-UHFFFAOYSA-N	501.649	3.827	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223026471	KZSCFEHSRAMKRI-GOSISDBHSA-N	546.487	3.776	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	223027336	PBIMAXJIKWEQCH-IBGZPJMESA-N	538.508	3.857	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC[C@H]2CCCO2)cc1	223165036	IWBUWWDLAQTYDI-DGPALRBDSA-N	595.737	3.992	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223256937	VCGRDKASHNUQMP-LJQANCHMSA-N	530.474	3.630	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223332228	OFPZQPYLDOBPKY-HXUWFJFHSA-N	512.047	3.967	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C	223380890	KFXPWYDPMUFXGQ-HXUWFJFHSA-N	518.676	3.967	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223391840	QBBHCIAZKAZLLM-LJQANCHMSA-N	549.999	3.687	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223822874	BKFVSNQCVHJVEV-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223862733	JXCMWYROXOKDSP-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223970200	LTHJGYPMDGLPNX-QHCPKHFHSA-N	542.073	3.977	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224024147	VNUMXGWZTRVURM-NRFANRHFSA-N	515.676	3.554	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224139888	UKTDQNJXLVTUEP-MRXNPFEDSA-N	542.471	3.686	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224498887	BSXIRWSCTJCWEP-GOSISDBHSA-N	528.502	3.991	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225184609	YWWMUGQXERGCKC-XMMPIXPASA-N	516.708	3.558	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	225198266	BFBDKZZKDJQDNZ-IBGZPJMESA-N	591.471	3.650	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225401299	ZSCQXLVIMYAOHF-JOCHJYFZSA-N	543.608	3.814	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	225415318	SYVIOXPMCDUNHE-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225601732	AIFTWTNFFIUIEM-INIZCTEOSA-N	560.500	3.719	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225711635	FOUIVTAXIITUIZ-SANMLTNESA-N	565.692	3.985	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1C	226045016	FXQRILATZLWTOO-UHFFFAOYSA-N	564.085	3.668	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2)cc1Cl	226072547	YNHVUJCALNOYRL-UHFFFAOYSA-N	606.166	3.683	0	40	KHAB	
CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21	245230771	YMYVQTOIKWHCPT-PVIBPIFHSA-N	510.587	3.655	0	40	KHAB	
Cc1cccc(S(=O)(=O)N2CCC(COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)CC2)c1	257229364	FXUNLIHHVIRJJH-UHFFFAOYSA-N	534.122	3.971	0	40	KHAB	
CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)c3ccccc3Br)CC2)CC1	257329709	XLDUKWMVDIAGJC-UHFFFAOYSA-N	514.464	3.915	0	40	KHAB	
C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O	309823040	QBYYWPMYAPYVGF-PONJGIIJSA-N	512.559	3.823	0	40	KHAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)CC1	408590080	GXOGJGYMCGHZSE-UHFFFAOYSA-N	541.022	3.582	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccc(F)cc2)cc1	408614684	GHDBOXSUPAVCOA-QHCPKHFHSA-N	555.628	3.967	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1	408679518	NFWGXJXZWIYSAD-UHFFFAOYSA-N	528.096	3.551	0	40	KHAB	
Cc1ccc(CS(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)cc1	408682386	XXXSENAGFVHBHR-UHFFFAOYSA-N	509.594	3.904	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4cccc(C)c4)CC3)cc2)c1	408694922	JXPFIAWWZRLYDJ-UHFFFAOYSA-N	587.720	3.994	0	40	KHAB	
CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1	408701681	CLRFXHMBRRKOET-UHFFFAOYSA-N	511.600	3.690	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1S(=O)(=O)NCCc1ccccc1	408713766	UOBMQRXDSUPTGA-UHFFFAOYSA-N	514.047	3.832	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(C)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408769547	NSFHESAYBSQJOD-KIHONOKQSA-N	557.466	3.886	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408864241	XVVBEBLDTXOJEP-ZAFGODJCSA-N	655.365	4.000	0	40	KHAB	
O=C1NC(=O)/C(=C\c2cc(I)c(OCc3ccccc3)c(I)c2)N1	408916330	CAPCTEABRLRKPB-RIYZIHGNSA-N	546.102	3.655	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/[C@@H]4C(=O)N(c5ccccc5)N=C4C)c(=O)n32)c1	409016249	FTSXRTHANVVFIG-TZDPMEOISA-N	577.666	3.873	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1Br	409068955	SZFKBTDJSXYRJG-PBJWJZLWSA-N	551.209	3.751	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OCC	409100501	TULCVXSXUJWIHC-CXUHLZMHSA-N	577.393	3.620	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc(I)c1OCC(=O)OC	409206572	LGZNUWOPRHLVLP-GFQQVXNGSA-N	577.393	3.620	0	40	KHAB	
CCCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OC)c(I)c2)C1=O	409248130	GEMSBIPHWBUXIE-KPKJPENVSA-N	587.173	3.894	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(SC)cc1	409410483	XMYYXCDQJQPNJO-UHFFFAOYSA-N	605.760	3.662	0	40	KHAB	
CC(=O)N1CCCN(c2ncccn2)CCN(C(=O)CCc2ccc3nc(C)[nH]c3c2)Cc2ccccc21	643554652	NDFPKNWXHDRWBR-UHFFFAOYSA-N	511.630	3.886	0	40	KHAB	
COc1ccc(N(CC(=O)NCCC(C)C)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)cc1	6134004	AFTHSFLMUGWFQV-UHFFFAOYSA-N	501.653	3.606	0	40	KHAB	
O=S(=O)(c1cccc(Cl)c1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1	6161919	IQMGWRRSCITUOH-OAHLLOKOSA-N	519.414	3.850	0	40	KHAB	
CN1CCN(c2ccc(NC(=S)NC(=O)c3cc(I)ccc3Cl)cc2)CC1	6287953	ZOZZWXIIGHKGES-UHFFFAOYSA-N	514.820	3.823	0	40	KHAB	
Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)O)c(C)c3cc2c1C	8876338	WVOQHODGGNWHQF-UZUQRXQVSA-N	518.566	3.632	0	40	KHAB	biogenic
COc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)c(=O)[nH]c2cc1OC	20080594	JQCNBQAQFMSUMU-MHZLTWQESA-N	508.582	3.728	0	40	KHAB	
Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCC2)c2ccc(F)c(Cl)c2)cc1	20097721	NXAMBHNMDYWBTO-UMSFTDKQSA-N	508.015	3.567	0	40	KHAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCc1csc(-c2cccc(OC)c2)n1	23907751	MPKOACGUQXVZAW-UHFFFAOYSA-N	500.573	3.756	0	40	KHAB	
CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12)C(=O)NCc1ccco1	33357788	AGTGXQBBMPAHEK-WIOPSUGQSA-N	587.658	3.892	0	40	KHAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	97968496	SKBYFNOLLVETRR-ZHHPLPSFSA-N	536.053	3.969	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	100262305	QJYSPDJBFPBFPR-WLJFKGHSSA-N	620.465	3.516	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	100290314	NRCBGSTWDQFFPV-RCZVLFRGSA-N	534.617	3.606	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CCC(=O)NCc4ccc5c(c4)OCO5)C(=O)N23)c1	102738275	FADCJWTVNUOHMD-QFIPXVFZSA-N	615.668	3.860	0	40	KHAB	
N=C1C(C(=O)NC2CC2)=C(NCc2ccco2)S[C@H]1C(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	102930098	JJZMYHRAKPOXKP-HSZRJFAPSA-N	592.143	3.851	0	40	KHAB	
CCCCn1c(SCC(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)nc2cc(S(N)(=O)=O)ccc21	103088296	ULYDBQGILJBQJW-UHFFFAOYSA-N	552.700	3.964	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3nc(C)cs3)c(=O)cc1[C@@H](NC(C)=O)CC2	108449362	SACPWOWKQDUMLL-IBGZPJMESA-N	538.626	3.679	0	40	KHAB	biogenic
CC(C)c1ccccc1NC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1	214669826	KAYBVWKHXAEUGN-HZHRSRAPSA-N	523.611	3.723	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222678106	IZRWIFKLNCVPIW-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2ccccc2O1	222729697	DHKGEBGWEVGDJO-JOCHJYFZSA-N	550.511	3.852	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	223105618	IFIXIHXRKUYDDM-QZTJIDSGSA-N	512.047	3.886	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223288333	ROGFEYADNJMGNE-WNCULLNHSA-N	579.719	3.779	0	40	KHAB	
O=C(NCCO)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223396449	ULENCHNKQVRALM-NDEPHWFRSA-N	570.111	3.592	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1	224013805	WEAQIHJTZRBASH-QFIPXVFZSA-N	553.681	3.843	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224181672	MCPGDQNOXGLNJF-DEOSSOPVSA-N	521.630	3.905	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	225042095	YCQYKUHKVXTMAX-HSZRJFAPSA-N	507.656	3.868	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225242448	OGSOPIIYRUZHQP-LJQANCHMSA-N	568.534	3.947	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225503336	UMGXHZARWJYUJA-RUZDIDTESA-N	551.640	3.527	0	40	KHAB	
CCN(CC)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCCC(=O)O)C(=O)[C@@H]54)[C@@H]23)cc1	245229292	SPXIXMYOIAPHLD-RQGBYTFBSA-N	541.695	3.621	0	40	KHAB	
CCn1nc(C(C)C)cc1C(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1	257212495	CDRUZKMFLPJKBR-CYFREDJKSA-N	503.043	3.838	0	40	KHAB	
CN1CCN(C(=O)CC2(COc3ccc(F)cc3)CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CC1	257321074	VZZPOFBGZIJRNA-UHFFFAOYSA-N	568.509	3.602	0	40	KHAB	
CC(=O)N1CCC(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)CC1	257338946	YZNUHJYVAHTZJL-IGKIAQTJSA-N	509.622	3.729	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	261071398	PTIOANCBMJOYBE-SFTDATJTSA-N	537.126	3.902	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)cc1	408690253	UOFKSXMWCGIUOX-JJEOQYAHSA-N	506.555	3.975	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1C(=O)N1CCCC1	408693370	QPYVBMAMNBVQFL-UHFFFAOYSA-N	529.640	3.841	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C\c3ccc(C(=O)O)cc3)c2=O)=N1	408837395	DSGJKVNTFZBGBH-DLBLZJNESA-N	513.550	3.711	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(I)c(OCC(=O)O)c(OC)c4)c(=O)n32)cc1	409077349	DFRSGUACAPJTCV-LMVGNEGFSA-N	711.534	3.959	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409100995	WJIRDGWUDGVARQ-AQIZGWBQSA-N	586.110	3.791	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)ccc1OCC(=O)OC	409231782	KQFCJTBFKAUUMD-YBFXNURJSA-N	504.948	3.966	0	40	KHAB	
Cc1ccc(C(C)C)cc1OCCNC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CCOc2ccccc2C(=O)N1	643580898	XZSMGDBYEVAGJJ-KYJUHHDHSA-N	628.770	3.771	0	40	KHAB	
COc1ccccc1C(=O)NCc1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccccc1OC	3632414	AQLIDABNCCZFKC-UHFFFAOYSA-N	529.622	3.896	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1ccc2ncccc2c1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N	6076957	UYSFZYMKDRJPTN-DEOSSOPVSA-N	530.654	3.918	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N	6446170	BWUJQNNEHPUVBW-DEOSSOPVSA-N	528.638	3.815	0	40	KHAB	
C[C@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)NC(=O)NC1CCCCC1	12550267	DEFPXQHHJATRDA-KRWDZBQOSA-N	508.648	3.899	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1	12711092	APVSZUSEXKDIHS-HSZRJFAPSA-N	521.643	3.978	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2cccs2)cc1	12716396	TXOGYXDLCMARAQ-HSZRJFAPSA-N	522.631	3.996	0	40	KHAB	
COc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)N=C(c2cccc(OC)c2)N3)cc1	15304629	DLJOOAYTYUYXEW-UHFFFAOYSA-N	514.382	3.735	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1	20080124	ZPNXROXRGBZEOL-DEOSSOPVSA-N	505.598	3.719	0	40	KHAB	
COC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2S(=O)(=O)N1CC(=O)Nc1ccc(OC)cc1	32984948	SESDYXCFANESGG-UHFFFAOYSA-N	512.971	3.924	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccc(C)c(C)c2)cc1OC	38145954	REUIGQIYJPCKGV-FIPFOOKPSA-N	549.624	3.713	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(NS(C)(=O)=O)cc2Cl)cc1OC	59923606	VCFZLJHCSBXFSX-UHFFFAOYSA-N	532.018	3.954	0	40	KHAB	
COc1ccc(C)cc1NC(=O)[C@H](NC(=O)C1CCN(C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC1)C(C)C	70691526	FPFNDEGKUBSFTE-XUZZJYLKSA-N	578.776	3.968	0	40	KHAB	biogenic
COc1cccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(=O)(=O)c2ccc(F)cc2)c1	79112153	NMNPVFPWDJLCGS-HSZRJFAPSA-N	503.577	3.746	0	40	KHAB	
CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc1	100321494	XTMADEBQHAIABY-UHFFFAOYSA-N	532.816	3.904	0	40	KHAB	
O=C(C[C@@H]1C(=O)N(c2ccc(Br)cc2)C(=S)N1NC(=O)c1ccccc1)NCc1ccccc1	101077324	JRHSODUYVSVKOB-OAQYLSRUSA-N	537.439	3.803	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1	101390908	VKCGAKGSUZPTSS-YDXRHMNESA-N	554.006	3.947	0	40	KHAB	
COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]32)cc1	102435381	YAPLCPJIZWPFGF-FXVJXKIMSA-N	540.555	3.814	0	40	KHAB	
Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)c4ccc(Br)cc4)CC3)nc2s1	102649169	SBMHOFNKZIYVIP-UHFFFAOYSA-N	524.444	3.847	0	40	KHAB	
C[C@@H](OC(=O)c1cc(-c2cccnc2)nc2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	102975680	YRJFEVVFALFRTP-LJQANCHMSA-N	546.605	3.502	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CNC(=O)c2ccccc2F)ccc1N1CCCCC1	102998657	BIYUNNCHAZIQJG-UHFFFAOYSA-N	540.617	3.994	0	40	KHAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)cc(OC)c1OC	222765391	SSUAWFOZRLHKPG-UHFFFAOYSA-N	520.648	3.669	0	40	KHAB	
C[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222799365	KOWKZNHGBABBFU-PXDATVDWSA-N	562.132	3.770	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	222940485	BRTHXVROUGSVQD-VWLOTQADSA-N	511.619	3.883	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223019351	SRUMSOBIBCBECE-SANMLTNESA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223239603	DURMEMBLPKWWGY-HHHXNRCGSA-N	521.683	3.846	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223256148	SSBQPZNWEXPYPV-AREMUKBSSA-N	565.692	3.656	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223257420	WROAHPXTKBTFQM-KRWDZBQOSA-N	542.471	3.688	0	40	KHAB	
COCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223326030	CMLVVWHKUADWRR-SSEXGKCCSA-N	563.720	3.983	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223870768	HNLCLKDKMGRRJZ-NRFANRHFSA-N	569.655	3.736	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1	224199251	AIMCRDBEEVYTQT-HHHXNRCGSA-N	539.679	3.520	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224259413	VHHFKBMRNKXDBS-QGZVFWFLSA-N	605.926	3.900	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	224538686	IXOAHGSCRALHCF-MUUNZHRXSA-N	567.708	3.984	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224645768	BUVCRUAONIGUQM-DEOSSOPVSA-N	501.693	3.957	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224800973	VCYFPNPVGVPWRG-GOSISDBHSA-N	512.047	3.969	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224807996	XMULKWPMQOYBQU-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225116877	SAJINTGCZFCWCC-DHIUTWEWSA-N	516.708	3.557	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225159689	VMNXYUIVSWEPMQ-VWLOTQADSA-N	517.692	3.883	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225339984	FRCFJXHKFMZUSV-JKSUJKDBSA-N	540.469	3.860	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225623431	DTZKZGCDHNGMPO-XMSQKQJNSA-N	554.109	3.845	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	225756993	HMSQTURBQUKUFY-ZJSXRUAMSA-N	517.692	3.800	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)NCCNc2ccnc3cc(Cl)ccc23)CC1	226081613	HSYDCXAEXDCSFM-UHFFFAOYSA-N	517.051	3.834	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cccc4ccccc34)Oc3ccccc32)cc1	260953253	ZPKPPBAWOAHMRD-HHHXNRCGSA-N	518.591	4.000	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Br)n2CC)c1	408595379	ILWGRNCSXQPIBZ-UHFFFAOYSA-N	546.447	3.898	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc(C)c4C)CC3)C2)cc1Cl	408596908	UXOCXVFWKGONFV-HXUWFJFHSA-N	506.068	3.715	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(=O)(=O)c2ccccc2)c(OC)c1	408621856	PLRFGEHUTAFRHP-UHFFFAOYSA-N	560.632	3.863	0	40	KHAB	
COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)c(C)c3)CC2=O)c1	408638087	BDUJEDIQIPJXMU-CCHZGACCSA-N	512.562	3.520	0	40	KHAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1	408664247	YZIJTHOTWZEMSQ-AWEZNQCLSA-N	557.228	3.994	0	40	KHAB	
COc1ccc(OC)c(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c1	408665974	MYBWOPDPPGIHFC-UHFFFAOYSA-N	500.548	3.807	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(I)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408753340	NZXUYMQAFYWUJD-ZMUHTPIZSA-N	580.831	3.675	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCC(C)C)cc4)c(=O)n32)cc1OCC	408931995	AOLOZYLITYCNOW-NTZQMJGNSA-N	536.650	3.850	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408983680	GZVWZTQJKNGMKA-QJWUKVPRSA-N	601.475	3.697	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	409000946	OARYXUZTIMRXJF-ZPVURNRZSA-N	556.640	3.961	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC	409082512	SSCRXLJJCRGDEL-AHNSQEAUSA-N	613.692	3.833	0	40	KHAB	
O=C1N/C(=C/c2cc(I)c(O)c(I)c2)C(=O)N1Cc1ccccc1	409194889	DWKDCSPQDJTGIA-RIYZIHGNSA-N	546.102	3.694	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)ccc3OCC(=O)Nc3ccc(F)cc3)C2=O)o1	409398620	FEBUBXJYICJKSI-ODLFYWEKSA-N	527.892	3.969	0	40	KHAB	
CCOC(=O)[C@H](C)Oc1c(I)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1I	409402569	WVCXBLHGHOJZBD-RCEBRVLHSA-N	694.216	3.699	0	40	KHAB	
COCCCNC(=O)CCn1c(SCC(=O)Nc2ccccc2OC)nc2c(-c3ccccc3)c[nH]c2c1=O	575616646	VSBXYHATFJEJDG-UHFFFAOYSA-N	549.653	3.674	0	40	KHAB	
COc1cc2c(cc1OC)CN(CC(=O)NCCN1CCC3(CCCCCc4ccccc4OCCNC3=O)CC1)CC2	643561658	ZJKQGLNHMKECRD-UHFFFAOYSA-N	592.781	3.572	0	40	KHAB	
COC(=O)c1ccc2c(c1)/C(=C(/Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2	1772572730	WGWCRXQUBYJTRA-ZIADKAODSA-N	539.636	3.616	0	40	KHAB	
COc1cc([C@H](C(=O)NC(C)(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)Cc2nn(C)c(=O)c3ccccc23)cc(OC)c1OC	6074391	CKLUROPYIVNQME-SSEXGKCCSA-N	630.698	3.915	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC(C)(C)C)c3cccs3)n2)cc1	6074730	KQVNUMWASWUTKM-RUZDIDTESA-N	562.652	3.871	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1	6601483	GFZILYIKWOBTJY-DEOSSOPVSA-N	529.622	3.927	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1cccc2ccccc12	8424879	VAXDGQHFMIPPMD-XXMKCSCWSA-N	500.576	3.666	0	40	KHAB	
O=C(NCc1ccc(F)cc1)[C@H](c1ccccc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	8772922	XFBHYCPLYBMPEN-HOFKKMOUSA-N	501.562	3.636	0	40	KHAB	
Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)ccc1F	12311264	YJEJNIMEMJPEPA-UHFFFAOYSA-N	505.593	3.746	0	40	KHAB	
Cc1ccsc1[C@H](C(=O)NC[C@@H]1CCCO1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21	12480697	VKJOGZRUGGKDBZ-BKMJKUGQSA-N	517.655	3.909	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	13031107	MYRUXNAQWJJOSE-MHZLTWQESA-N	514.586	3.534	0	40	KHAB	
COc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc2c1	17246039	TZZOQFLQPHLFME-UHFFFAOYSA-N	516.689	3.934	0	40	KHAB	
COc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2cc1OC	20080765	GENYJKBTHVCDQM-SANMLTNESA-N	515.618	3.559	0	40	KHAB	
CCOc1cccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	20451549	RHLTZGIMUAXHMC-UHFFFAOYSA-N	502.564	3.753	0	40	KHAB	
O=C(NCCSCc1ccco1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	20485288	HOUDMGVLAXSVNH-UHFFFAOYSA-N	501.468	3.634	0	40	KHAB	
O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H]1O	96023854	LHMKSPOTCLVAKR-AVMIHGAISA-N	724.671	3.990	0	40	KHAB	biogenic
Cc1cccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC2CCCCC2)c1C	100294616	RHWHPZIUMAVLTH-WPLJPSAOSA-N	541.670	3.590	0	40	KHAB	
COc1ccc(OC)c([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C2CCCC2)c1	100329506	ZVVABQZJEKCONC-RUZDIDTESA-N	538.624	3.924	0	40	KHAB	
Cc1c(OCC(=O)NC[C@H]2CC[C@H](C(=O)NC[C@@H]3CCCO3)CC2)ccc2c3c(c(=O)oc12)CCCC3	101411083	QUSYSPGCWRPBLF-HBMCJLEFSA-N	510.631	3.577	0	40	KHAB	
CCn1cc(C(=O)NCc2ccc(F)cc2Cl)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	102921185	XGJWKFGLNXPOJT-UHFFFAOYSA-N	534.057	3.753	0	40	KHAB	
CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1	103102279	WKCCTHCBFZWZBG-UHFFFAOYSA-N	522.539	3.732	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	105498910	QPMJWPHJVJDSMA-QCHPHUCNSA-N	601.475	3.503	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(CN(C)S(C)(=O)=O)cc3)cc2)cc1Cl	112236615	NRXVJYAQILJJKN-UHFFFAOYSA-N	552.074	3.858	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc([C@@H]4SCC(=O)N4Cc4ccccc4)cc3)CC2)cc1	113632818	DCMPWTRZXKKELY-NDEPHWFRSA-N	535.691	3.916	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4cccc(Br)c4)CC3)cc2)n1	140078545	JGXNSDNEHXZYHG-UHFFFAOYSA-N	622.567	3.837	0	40	KHAB	
COc1ccccc1[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN([C@H](c2ccccc2OC)c2nnnn2Cc2ccc3c(c2)OCO3)CC1	150386021	KWHUKUSJCVQNEH-LQFQNGICSA-N	730.786	3.727	0	40	KHAB	
CCOC(=O)/C=c1\s/c(=C\c2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c(=O)n1CC(=O)NCc1ccc(OC)cc1	150456985	YGJHDUXRQRNWET-QGMOCFIMSA-N	640.545	3.966	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222428173	DNUTZJACDHZAQW-QFIPXVFZSA-N	538.508	3.856	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1	222447633	BVLCRXOTJMBGJL-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	222853566	HSYXRQSEKJRXCO-MUUNZHRXSA-N	551.709	3.971	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223077811	OEJXKLFLRNGALP-NDEPHWFRSA-N	600.137	3.516	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)no1	223103412	LRZBJZVOUPYDMH-UHFFFAOYSA-N	514.648	3.884	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223345729	BEDAILPPDJXGDG-VWLOTQADSA-N	586.110	3.653	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223462782	YCTDQKCAMWKEMV-OAQYLSRUSA-N	525.671	3.803	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223573590	SENVQULKGREPFL-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	223974176	ALBBQNQJFSVFTF-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224116763	LCJBAZKZAACREN-VWLOTQADSA-N	569.655	3.736	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224205346	CXPGXVACJKQFQX-QFIPXVFZSA-N	538.508	3.775	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)C2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1	224247561	UGYAOPVICUHYKB-UHFFFAOYSA-N	514.475	3.651	0	40	KHAB	
C[C@H](Oc1ccc(Br)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224405159	BIFXMPWLIHNKSP-KRWDZBQOSA-N	511.438	3.586	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	224640010	YUKMMBHIIADQOJ-IBGZPJMESA-N	524.083	3.837	0	40	KHAB	
COc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccccc2)cc1Cl	224710283	WUZLSPCASMHNGV-UHFFFAOYSA-N	544.073	3.693	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224899187	RHXVIUCUSIKHSQ-INIZCTEOSA-N	542.485	3.906	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225443930	LDPXLUHKAQHCKL-NHCUHLMSSA-N	505.656	3.746	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	225485382	VKLGBBYZKKYIKP-FQEVSTJZSA-N	588.524	3.957	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225503715	IRBYZJLGELITRM-NZQKXSOJSA-N	533.691	3.500	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)c1	226083724	QIMACOSUJIBVHO-UHFFFAOYSA-N	571.721	3.626	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCCC2)c1	260826107	YKFJULQEWOZKOL-HSZRJFAPSA-N	558.745	3.791	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	260953843	KGPAHSMXAMQHQH-ROUUACIJSA-N	512.047	3.886	0	40	KHAB	
O=C(Nc1ccc2c(c1)OCCO2)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	408592364	KAJQDOAUCUMKJX-HXUWFJFHSA-N	517.401	3.749	0	40	KHAB	
O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1	408680642	OTAGDWIPASWSTP-UHFFFAOYSA-N	523.630	3.979	0	40	KHAB	
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1	408705067	XRTVRSFNOVCYSY-LJQANCHMSA-N	559.666	3.669	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c(I)c2)C1=O)N1CCOCC1	409124662	BWMWAXCYNVFOGO-DEDYPNTBSA-N	564.401	3.765	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OC	409195659	JWRPZVWCKJGTAY-JMIUGGIZSA-N	562.984	3.737	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1ccc2c(c1)OCO2	409411928	NRKTUOHOAVWQLA-UHFFFAOYSA-N	572.448	3.928	0	40	KHAB	
CN1CCO[C@@](Cc2ccc(F)cc2)(C(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)C1	643559617	SWNJQBODAZKDLX-JGCGQSQUSA-N	551.703	3.990	0	40	KHAB	
C[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(Cc3cccc(OCCN(C)C)c3)CC2)C(=O)N1	643566300	HFRWOVULPWYVLT-XMMPIXPASA-N	536.717	3.707	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)s3)c(=O)n2[C@@H]1c1ccc(OC)cc1	2801577	YYXZFVJLWXSDHC-JVCXIRSZSA-N	519.442	3.631	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1ccccc1	2801614	UXFQPUGYLOFOET-PETIARSGSA-N	547.416	3.569	0	40	KHAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(Br)cc2)[C@H](C)CN1S(=O)(=O)c1ccc(Br)cc1	4914901	UZIMTBITUVPKRA-ZIAGYGMSSA-N	552.310	3.684	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1	7060577	HWWJAYHHDYQKBQ-GDLZYMKVSA-N	588.665	3.830	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1	7061096	RKSJGPUMBDUKGB-RUZDIDTESA-N	500.559	3.775	0	40	KHAB	
CN(C)c1ccc(NC(=O)C2(N(C(=O)CN3C[C@H](c4ccccc4)NC3=S)C3CC3)CCCC2)cc1	8695902	RXDRQEUECYWYIY-XMMPIXPASA-N	505.688	3.926	0	40	KHAB	
Cc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)nc12	9603927	PJSJQOVKUANPEK-RTBURBONSA-N	516.689	3.611	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	16740727	SXKHRUCRICEQJK-PRWBYUBPSA-N	518.513	3.547	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	19941591	PQADMGFESBCYAW-AREMUKBSSA-N	529.645	3.604	0	40	KHAB	
Cc1cc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(Cc4ccco4)CC3)c(=O)[nH]c2cc1C	20083759	YKNJBNPENQVDQD-HHHXNRCGSA-N	527.604	3.819	0	40	KHAB	
COc1cc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC	22784342	CGNSCSYRFGKBJW-QFIPXVFZSA-N	509.632	3.738	0	40	KHAB	
CCn1cc(C(=O)N[C@H](C)c2ccc(F)cc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338565	VROOBJOJHSEEDX-HXUWFJFHSA-N	513.639	3.661	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC3CCCC3)c3cccs3)n2)o1	100276688	XLQHJKZQJFSMFL-RUZDIDTESA-N	548.625	3.861	0	40	KHAB	
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)c1cc(I)c(O)c(I)c1O	100556295	ZABUKKKHIARDJH-LBPRGKRZSA-N	596.111	3.809	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(C)cc1	106379264	RDQJRHFAOMZEQR-UHFFFAOYSA-N	594.111	3.512	0	40	KHAB	
CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1	113516823	FJDSHMVIJDTDSQ-UHFFFAOYSA-N	567.487	3.745	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@@H]1c1ccccc1	208362727	BPHLSHKPKLNCGG-OWXSRONMSA-N	528.586	3.845	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	222609263	FUHBHUHOUKUGDV-GOSISDBHSA-N	518.010	3.838	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222654039	RGLPHNKNABRCNB-CYBMUJFWSA-N	536.865	3.585	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222879790	XAIZUEUUBSYQDM-MRXNPFEDSA-N	542.471	3.686	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	222882452	IJSYFCSQIDHJRZ-HSZRJFAPSA-N	507.656	3.705	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223219191	KASSJUHBJYUXTN-DEOSSOPVSA-N	557.644	3.592	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223398288	UDQGOLVFNVDMGG-HHHXNRCGSA-N	553.681	3.594	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2cc(C)cc(C)c2)cc1OC	223725539	HLQWEFSOCVQRSA-UHFFFAOYSA-N	512.628	3.849	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223745439	MLAMAAHMJDRYNZ-MHZLTWQESA-N	537.682	3.546	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C	224125614	RIRYYXNPBBRARN-IBGZPJMESA-N	585.508	3.555	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224697817	PUNICEQEEOUHIH-FQEVSTJZSA-N	503.640	3.703	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224737663	GYOHFJYCLRJNJW-LJQANCHMSA-N	509.619	3.763	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224957538	QOVVTLUQGJIVSR-INIZCTEOSA-N	560.500	3.720	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225162615	MWRIRTICBGRGDN-SFHVURJKSA-N	520.051	3.598	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	225221839	VOMXYBCGARIVDR-JOCHJYFZSA-N	553.681	3.679	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225241343	MEBVWEYSZTZEMS-HSZRJFAPSA-N	522.067	3.642	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225358667	WQCOKYWBVMOAAN-ZWKOTPCHSA-N	554.507	3.556	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	225460296	YDZSPKQSOBNYMA-QGZVFWFLSA-N	538.508	3.676	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225537049	UIYQKGYKNMFJEL-NFBKMPQASA-N	533.691	3.500	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225627562	SKSBLSISNYYSMI-XMMPIXPASA-N	532.037	3.631	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)C2)cc1C	260753524	ZHLRHUDYSRGRSY-QFIPXVFZSA-N	513.660	3.598	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C	260917981	SENDLEXMDFKWTK-GOSISDBHSA-N	512.047	3.743	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	261001333	RTMGORLBYNOQKF-JPYJTQIMSA-N	524.083	3.837	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)CC1=O	408642973	QGQVJQUZGNWMLP-DSRGCBRRSA-N	532.980	3.865	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)C)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	408831049	GXMDAOITWFMIAX-ZDQFFALBSA-N	506.624	3.984	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n32)c(OC)c1	408977851	KEWNFISSGCLVJP-FUFNRSNVSA-N	571.655	3.908	0	40	KHAB	
COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4c(C)cccc4C)cc3)C2)cc1	409176244	ZDVZJEYIJCYPQY-QFIPXVFZSA-N	501.583	3.999	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(I)c1OCC(=O)Nc1ccccc1	409215809	BDCVZQPWPOBTJD-CIAFOILYSA-N	644.397	3.988	0	40	KHAB	
COC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC	409248565	HBFKGDNOKHDNFX-CAOOACKPSA-N	553.362	3.824	0	40	KHAB	
COc1ccc(CN2CCOC[C@](O)(COc3cccc(Cl)c3)C2)cc1OCCn1cc(C)cn1	585270499	DDSLCSVXHXUFAP-SANMLTNESA-N	502.011	3.575	0	40	KHAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3c(C)ccc(C)c3C)C2)ccc1OCCCn1ccnc1C	585288097	WEEJTTGDZTXMEE-JDXGNMNLSA-N	523.674	3.971	0	40	KHAB	
CC(C)CN1CCCN(C(=O)[C@@H]2CCN(C)C2)Cc2cc(F)ccc2N(C(=O)c2cccnc2)CCC1	643589286	SPPKHYDFWSDVRY-XMMPIXPASA-N	509.670	3.900	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccccc2)CCC(=O)N[C@@H](Cc2ccccc2)C1=O	643912959	FFQSYXQENZCPKE-VMPREFPWSA-N	584.717	3.630	0	40	KHAB	
COC(=O)c1cccc(N(C(=O)[C@@H]2COc3ccccc3O2)[C@@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)c1	931397	LKOWEVHDPJSPLJ-RRPNLBNLSA-N	546.624	3.878	0	40	KHAB	
O=C(c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2cccc(Cl)c2)CC1	2959216	GFEVBAWVHVICQZ-WOJBJXKFSA-N	525.483	3.636	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)o1	6281257	FBLIHJVLFJGMDN-QFQXNSOFSA-N	557.636	3.921	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1	7058990	IKEYBQJTQZCVTR-QFIPXVFZSA-N	525.606	3.809	0	40	KHAB	
CC[C@H](C(=O)Nc1ccc(OC)cc1)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)C(=O)c2ccccc21	8713405	WADZZWMYJSFKRE-XMMPIXPASA-N	515.566	3.679	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC3CCCCC3)c3cccs3)n2)o1	12716682	UKRMSRVILXIQDU-WMZHIEFXSA-N	512.636	3.501	0	40	KHAB	
Cc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1ccc(I)cc1	14276402	LUZFANONBZMALS-UHFFFAOYSA-N	509.398	3.742	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCC23CC4CC(CC(C4)C2)C3)C(C)C)c1	16044340	BUWDUCYJMNGLIB-ULCRDSCMSA-N	503.709	3.804	0	40	KHAB	
O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	59930386	MKZSKFGUOMXJDT-UHFFFAOYSA-N	570.111	3.674	0	40	KHAB	
CCc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(=O)(=O)c2ccccc2)cc1	60060673	CEZIDPFMTFZJGI-UHFFFAOYSA-N	545.683	3.778	0	40	KHAB	
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC	72130368	MYZMCIGSLRHGDQ-KCHLEUMXSA-N	581.710	3.770	0	40	KHAB	in-vitro
COc1cc([C@@H](CC(=O)N2CCOCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc(OC)c1O	97971935	XGHCZJUCXUCQDA-LJQANCHMSA-N	547.560	3.975	0	40	KHAB	biogenic
C[C@@H]([C@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	102971780	XIVGYVMRZLEKOR-OMQSBVIBSA-N	536.695	3.731	0	40	KHAB	
Cc1cccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1	109060013	RSBMRSIASMSHHY-UHFFFAOYSA-N	542.057	3.917	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)n1	216006267	RZDYOICBQUNXIT-UHFFFAOYSA-N	627.676	3.639	0	40	KHAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCNc2ccnc3cc(Cl)ccc23)C1	222626363	QTFFHBFNZIDCDR-MRXNPFEDSA-N	521.014	3.665	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	222669262	KLKCTEOYCJHGEY-FQEVSTJZSA-N	503.665	3.573	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222836884	CMPLTHAHIMCRRA-SFHVURJKSA-N	524.083	3.837	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NCc2ccccc2)cc1	222945421	LKHLRAIXEFCFFD-JOCHJYFZSA-N	537.682	3.660	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223218621	ARKSXXFPWRDIGZ-RBUKOAKNSA-N	538.508	3.856	0	40	KHAB	
CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224165145	XDDOBSALWIIJNN-UHFFFAOYSA-N	525.400	3.843	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224310656	BFNIKAHACZPTCJ-GOSISDBHSA-N	527.609	3.840	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(Cc2ccccc2Cl)C1	224338604	BBEHZZBNHARBTK-NRFANRHFSA-N	506.068	3.532	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	224627659	PHFJILMOHQWBFF-DEOSSOPVSA-N	501.693	3.836	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225166259	GRKVJQMEUPOJAE-HXUWFJFHSA-N	561.676	3.967	0	40	KHAB	
CCc1cccc2c1NC(=O)[C@@]21N[C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	230051277	UUTVXPBLASTPMZ-QTAFEOSRSA-N	548.599	3.669	0	40	KHAB	
CCOC(=O)C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@H]3[C@@H]1[C@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]21	245231442	CNHKOPBFZVYGQI-VRDFRSIPSA-N	722.273	3.556	0	40	KHAB	
O=C1NC[C@@H](Cc2ccccc2)NC(=O)C2(C/C=C/COc3ccccc31)CCN(C(=O)c1ccncc1)CC2	257250073	JKWSUZCVHGPHPE-HFPKFUSDSA-N	538.648	3.800	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O	260707615	PRVWUNDSZCDGKW-OAQYLSRUSA-N	524.083	3.837	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1	261054554	MQGAWQJZCQDGJX-HHHXNRCGSA-N	595.718	3.602	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1	408639639	GJQOLHZUDFTTQB-IKTUDFLQSA-N	521.367	3.719	0	40	KHAB	
C[C@H](OC(=O)[C@@H](CC(N)=O)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)C(=O)c1ccccc1	408659153	OUJCIWNAQFHJKA-XGEZJLQBSA-N	591.447	3.638	0	40	KHAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408684993	KTWZFRGZIVWRKI-ILQNBUCISA-N	551.437	3.912	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC	408827781	UVKJJFIWFQWIOT-SCRHHBKZSA-N	659.555	3.910	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408835412	XJGVZTKKPUUPKP-BLJGQIRFSA-N	585.078	3.711	0	40	KHAB	
CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n21	409015890	PGJLCQNOXNNLCI-OCEWKHMESA-N	561.660	3.704	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCc2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409025567	SLRZIENDEGSSSU-UHFFFAOYSA-N	528.627	3.665	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)c(OC)c4)c(=O)n32)cc1	409030409	DFWCPZOEFUHLLS-XXMKCSCWSA-N	506.624	3.903	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)OC)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409031029	GINQZGNMFRNMCX-GGARDQMFSA-N	706.555	3.751	0	40	KHAB	
COC(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O	524731384	VNPAQXHSERANBQ-NRFANRHFSA-N	509.555	3.625	0	40	KHAB	biogenic
COc1cccc(OCCNC(=O)[C@@H]2CC(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc3ccccc3C(=O)N2)c1	643579083	SNLDJLXRBGMEGI-MHZHKKNFSA-N	624.779	3.518	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2	6134398	QFSVUAKSILXEDB-QHCPKHFHSA-N	548.625	3.585	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	8438613	YQHZLKNZCBODAO-QCHPHUCNSA-N	529.014	3.565	0	40	KHAB	
COc1ccc([C@H]2C/C(=C3\C(=O)NC(=O)N(CCc4ccccc4)C3=O)NN2c2ccccc2)cc1OC	9123894	BDUWHVLXHXGONT-YMGIJWJESA-N	512.566	3.735	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1	10335659	UDRZREKNXRIDQH-UHFFFAOYSA-N	514.531	3.617	0	40	KHAB	
O=C(C[S@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1ccc(F)c(Cl)c1)Nc1ccc(F)cc1	12710279	CLWJQQGOKVTDMZ-PGUFJCEWSA-N	526.005	3.788	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1	12711512	LSDDVRLCWYOLHC-NRFANRHFSA-N	509.632	3.752	0	40	KHAB	
Cc1cccc(N2CCN([C@@H](c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3C(C)(C)C)CC2)c1C	20084227	FCWCEUPLSGBSGL-VWLOTQADSA-N	515.618	3.527	0	40	KHAB	
COc1cc([C@@H]2[C@H](C(=O)OCc3ccccc3)[C@](C)(O)CC(=O)[C@@H]2C(=O)OCc2ccccc2)ccc1O	36034668	IFDAJMORJMNCKW-NVIJWRNBSA-N	518.562	3.927	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(C(=O)OC)cc3)cc2)cc1	38754716	VQAVHCRJTQXSCC-UHFFFAOYSA-N	504.586	3.615	0	40	KHAB	
CCN(Cc1ccccc1)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2cc(C)ccc2C)CC1	67337459	AXBKZJZRBKTYHY-UHFFFAOYSA-N	509.676	3.693	0	40	KHAB	
COc1ccc2cc([C@H](c3nnnn3CCc3ccccc3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1	100342353	QUNQIHDBYSFDHM-MUUNZHRXSA-N	539.615	3.817	0	40	KHAB	
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)(c2ccccc2)CC1	101669671	FWWGPNQXFHKYAI-UIOOFZCWSA-N	561.679	3.984	0	40	KHAB	
O=S(=O)(c1ccc(Br)cc1)c1nnn2c1nc(N1CCN(c3ccccn3)CC1)c1ccccc12	102922207	ZKFWETSDZRZSPX-UHFFFAOYSA-N	550.442	3.594	0	40	KHAB	
Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3)CC2)c1C	102995574	IMDCACSKBGDFJI-UHFFFAOYSA-N	559.692	3.864	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1	222611032	LXXRHGCJTYTSLQ-GOSISDBHSA-N	548.036	3.846	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223070707	UGXHOMBYQXHWOS-FQEVSTJZSA-N	517.692	3.917	0	40	KHAB	
COc1ccccc1CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223402550	UBJBLYSRYDCIKJ-SANMLTNESA-N	544.073	3.626	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	223524015	JQFOATMFYUSZDU-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2cc(C)cc(C)c2)cc1OC	223726344	HHQXWTRUTQSUDF-UHFFFAOYSA-N	516.591	3.850	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223774058	CAPDFYFRWRWSHM-NRFANRHFSA-N	538.066	3.558	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223960347	VXRXVFAAKHJAFC-MRXNPFEDSA-N	570.495	3.964	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224063893	CEDOAPJXSUWKKA-MRXNPFEDSA-N	542.471	3.686	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224161255	IMJWPWBITXEDDJ-JOCHJYFZSA-N	538.508	3.775	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224651459	FWONGVZUMUTICO-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224736790	YKVOUBYIIIRTOO-JOCHJYFZSA-N	517.692	3.883	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224808162	JSLCVKZGLNEYDT-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224938623	ZYJPABFWEJWRIT-NRFANRHFSA-N	529.703	3.890	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225126333	OEHFBYMPSJWEEC-FCHUYYIVSA-N	517.692	3.882	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	225414069	VATPIGKHCMZQFF-VXKWHMMOSA-N	547.718	3.972	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225543405	HAZZSOXQQPCJKH-ZJSXRUAMSA-N	545.702	3.992	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225674802	PVWKLHKMARAHCU-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
Cc1cnn(CC(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCCCC3)C2)c1	257335018	YIIUAWSDZVRHPF-UGKGYDQZSA-N	503.441	3.653	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCCC2=CCCCC2)cc1	260725332	UQBGPQJBDWECKU-HSZRJFAPSA-N	541.714	3.881	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260769457	HHGMRRDRCZOBSV-GOSISDBHSA-N	566.518	3.700	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260870812	FHYBPIQRTITVHZ-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)CC1=O	408662104	MPHQVLDLZLOFLO-DIYKYJGGSA-N	512.562	3.601	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1	408671312	UCJNZYNBNWEJNM-OSOLHDCESA-N	502.954	3.856	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	408820099	VBSSAJWXTALPSZ-YMSBRDKKSA-N	573.067	3.876	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408834685	VSWWPPXAKWQBOH-MLJBDGAYSA-N	585.078	3.711	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCO5)c(=O)n32)c(OC)c1	408977554	IZGIRIKQDASAND-IYVASWNSSA-N	555.612	3.620	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409031157	GMWFEUUGYMBOIS-YLKQWKBVSA-N	660.701	3.795	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4cccnc4)c3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409100276	UWJVZNUMDXCDOB-KEPJHFNWSA-N	585.730	3.923	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)cc1	409407420	FTHCMMXEHHMGCK-LJQANCHMSA-N	531.656	3.906	0	40	KHAB	
CCOc1cc(CN(C)C[C@H](O)Cn2c(C(F)(F)F)nc3ccccc32)ccc1OCCN1CCOCC1	585274717	ZPLAUYRZBNPIRY-NRFANRHFSA-N	536.595	3.658	0	40	KHAB	
C[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(C(=O)c3cccc(OCCN4CCCC4)c3)CC2)C(=O)N1	643560951	OUBSBTASUPEADR-RUZDIDTESA-N	576.738	3.881	0	40	KHAB	
C[C@H](CCC(=O)N1CCN(C(=O)c2ccco2)CC1)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	1889186685	PEBMRBXAIDDTBW-WTCVXDLHSA-N	570.771	3.942	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	903448	NBSLHWGRAGTOBZ-OAQYLSRUSA-N	525.009	3.588	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2279939	BGIXTUAOJRTZHU-BYHQVZLYSA-N	519.406	3.732	0	40	KHAB	
COc1ccc(CCNC(=S)N(CCCN2CCOCC2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1OC	6410161	VFXLNURCNWSHRW-UHFFFAOYSA-N	552.741	3.804	0	40	KHAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(OC)cc2)cc1	6822030	JNTKPCDJUACVJC-NRFANRHFSA-N	509.632	3.698	0	40	KHAB	
COc1cccc(CNC(=O)CN2C(=O)N(c3cc(C)ccc3C)S(=O)(=O)c3ccccc32)c1OC	8608676	JIVFKKBMLXXADY-UHFFFAOYSA-N	509.584	3.772	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(OC)c(OC)c2)Cc2ccccc2)cc1C	10301518	ZBYFCXQNGWKKPD-UHFFFAOYSA-N	526.655	3.961	0	40	KHAB	
CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)scc12	11757896	YOJUOCFPUDTXLA-UHFFFAOYSA-N	554.650	3.907	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1F	12483063	JBMDFQMPKCIZAV-XHCCPWGMSA-N	517.561	3.649	0	40	KHAB	
CCOc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1	12489952	XIMRDRYZMIBMJS-RLWLMLJZSA-N	521.639	3.946	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3cccs3)n2)cc1	12704156	BKWUJEGBSYWXPB-ZJSXRUAMSA-N	508.648	3.518	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1C	16044366	RENVVAHBNYDUER-UHFFFAOYSA-N	514.522	3.785	0	40	KHAB	
Cc1cccc(N2CCN([C@@H](c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3C3CCCC3)CC2)c1C	20080889	NQJSALHMSGJZHX-MHZLTWQESA-N	527.629	3.887	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)CCCOc2ccc(Br)cc2)NC(=O)N[C@H]1c1ccco1	24014171	BBEQFXPDERDALO-FQEVSTJZSA-N	507.337	3.616	0	40	KHAB	
Cc1c(Cl)cccc1NC(=O)Cn1c(=O)n(-c2ccc(CC(=O)NC(C)C)cc2)c(=O)c2ccccc21	45899309	MOHBTGQFZRVLBS-UHFFFAOYSA-N	519.001	3.820	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3OC)cc2)cc1	59852820	AYIXFVCEDLZFQW-UHFFFAOYSA-N	559.666	3.566	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1Cl	59930133	LWVMNJNOGVABJT-SANMLTNESA-N	542.101	3.973	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCCC23CC4CC(C2)CC(CCNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)(C4)C3)cc1	97984355	PXSRSUNCBKFCEK-UHFFFAOYSA-N	644.860	3.714	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	100305142	NVHCGJYYIFFKON-FOOGSPQISA-N	570.623	3.682	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2cccc(-c3cs/c(=N\c4ccccc4)n3CCN3CCOCC3)c2)C[C@@H](C)O1	101140080	QWGVQHIMRFGPTJ-NABFYQNISA-N	542.727	3.579	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N(C)c4cccc(Cl)c4)c3)CC2)cc1C	103020347	CKKHSSYEGNJUIN-UHFFFAOYSA-N	562.113	3.929	0	40	KHAB	
O=C1C[C@@H](SC(=S)N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc(I)cc1	113563336	JJLQNVKMGIRBPQ-LJQANCHMSA-N	551.475	3.759	0	40	KHAB	
CCCCCC(=O)C(C)(c1nc2nnc(NC(=O)Nc3ccc(Cl)cc3)n2[nH]c1=O)c1nc2nnc(NC(=O)Nc3ccc(Cl)cc3)n2[nH]c1=O	150409681	MSOJXNPLEKRSGT-UHFFFAOYSA-N	735.553	3.989	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222437628	JDIOPVJMXNYQAK-QFIPXVFZSA-N	512.047	3.886	0	40	KHAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc(OC)c1OC	222689729	BPDCJTTYFCAKMA-UHFFFAOYSA-N	514.600	3.859	0	40	KHAB	
COc1ccc(C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1S(=O)(=O)NCc1ccccc1	222908420	HDWVNCRTCRRLOC-UHFFFAOYSA-N	507.612	3.591	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222993827	JCSHKPOOLHLZDE-AREMUKBSSA-N	541.645	3.891	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	223168762	NOXLRIIVUWGUIW-LJQANCHMSA-N	500.448	3.621	0	40	KHAB	
COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCCCO)cc1OC	223175832	RGUIIALVMINBBW-RUZDIDTESA-N	508.590	3.524	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	223498821	FGOZFGMJQDAPFW-QFIPXVFZSA-N	508.084	3.791	0	40	KHAB	
COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1	223530100	LOBCFDFEQOGSIF-NDEPHWFRSA-N	506.599	3.788	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223991822	BLRDJHNJFWIXNT-HHHXNRCGSA-N	521.683	3.927	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224686522	LKTOMVGTGCBHAC-INIZCTEOSA-N	574.925	3.819	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225228287	DTCRTWAMACMZTA-ZWKOTPCHSA-N	556.498	3.995	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225736557	RHUCSHHMCFTBSN-FOIQADDNSA-N	540.469	3.860	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	260879912	NVKMEZRQYLUUJI-MUUNZHRXSA-N	581.735	3.943	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261024522	WHIMEXPRFKRDIN-QPPBQGQZSA-N	545.702	3.726	0	40	KHAB	
COc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(C)cc(C)c3)cc2)C1	408582758	XKDHIGUTBCCQAP-QFIPXVFZSA-N	501.583	3.999	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1ccc(OCc2ccccc2)cc1	408600391	AMZOLDGPLHSYOF-UHFFFAOYSA-N	517.003	3.957	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408774103	ARTMPXYXFRXUJA-JAORQVBISA-N	561.429	3.717	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2	408987383	OKCCQITZTKWLDU-VJUHFWBYSA-N	598.677	3.886	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(c1ccccc1)N=2	408988822	SJQCAIOPGZLEEC-CUJRCQHQSA-N	628.703	3.895	0	40	KHAB	
CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(I)cc1	409028554	OUGQGRLHYCMUIP-UHFFFAOYSA-N	538.860	3.760	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C3\C(=O)N(CC(=O)OCC)c4ccccc43)c2=O)=N1	409389631	QVAPBAGURLVOAL-JRXCRPKVSA-N	668.566	3.630	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c(OC)c1	409409653	PSSVJQQQJGYLQO-IBGZPJMESA-N	561.682	3.915	0	40	KHAB	
COc1cc2cc(CN(CCCN3CCOCC3)C(=S)Nc3cccc(C)c3)c(=O)[nH]c2cc1OC	895517	QMZUYBZCEPFASA-UHFFFAOYSA-N	510.660	3.775	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCc4ccccc4)C(=O)N23)c1	2968181	XBDMEEBKRQQBOW-HSZRJFAPSA-N	557.632	3.741	0	40	KHAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)Nc1cccc(C(F)(F)F)c1	3361442	JDVXYWPLPFMNRE-UHFFFAOYSA-N	541.331	3.829	0	40	KHAB	
COc1cc([C@H]2c3cc4c(c(OC(=O)c5ccccn5)c3C[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	5699588	KUULVHUCUZTVRN-QABPDZFRSA-N	519.506	3.533	0	40	KHAB	
CCN(CC)CCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccc(F)cc1	6511227	AYCMGGQZBZGDFG-XMMPIXPASA-N	527.645	3.597	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	8438632	KXQQMSUAEOXLQI-QCHPHUCNSA-N	573.465	3.674	0	40	KHAB	
Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCc2ccccc2)C(=O)O)c(C)c2c1OC(C)(C)CC2	8660390	FOBDSZYESKTHJZ-JOCHJYFZSA-N	574.700	3.678	0	40	KHAB	
CCCc1cc(=O)oc2cc(OCC(=O)NCCCCCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12	8918457	AFBOUAQQIDOSKK-ZTOMLWHTSA-N	512.647	3.955	0	40	KHAB	biogenic
COc1cc2c(c3oc(=O)c(CC(=O)N4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)c(C)c13)CCC(C)(C)O2	13550748	BQHRRUPBEYDLOR-ZWKOTPCHSA-N	504.583	3.564	0	40	KHAB	
COC(=O)c1c(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)sc2c1CCCC2	13680399	DAWIDWXXBJRHRG-LBPRGKRZSA-N	501.026	3.869	0	40	KHAB	
COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccc(NC(=S)NC(C)=O)cc1	16320848	MPAVCYFXMKOFQI-XCVCLJGOSA-N	507.435	3.817	0	40	KHAB	
COC(=O)c1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O	19825679	FQLZADIMMZWOTI-UHFFFAOYSA-N	508.644	3.544	0	40	KHAB	
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(O)c3)c(OC)c2)c(OC)c1	38139691	WPXATJMWMPFBJS-KRWDZBQOSA-N	581.574	3.985	0	40	KHAB	biogenic,in-vitro
CCn1cc(C(=O)Nc2ccc(F)c(F)c2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338291	YMDPLESZIARIOF-UHFFFAOYSA-N	503.575	3.561	0	40	KHAB	
CC(C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	70701544	QPCGDPLODCLJSM-DQEYMECFSA-N	551.684	3.908	0	40	KHAB	biogenic
CCOc1cc([C@@H](NC(=O)[C@@H](c2ccccc2OCC)n2nnc3ccccc32)C(=O)NC[C@@H]2CCCO2)ccc1O	100455908	KPPFMVIABKQMAE-HUXLMHJOSA-N	573.650	3.676	0	40	KHAB	
CCc1cccc2c1NC(=O)[C@@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@H]21	101390261	RHSPXIGVAZSTAE-ACIRYHQQSA-N	547.615	3.856	0	40	KHAB	
COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1ccc(Cl)cc1C)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O	102941802	AEXYXPIXQIGZTO-NRFANRHFSA-N	545.935	3.562	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O	103024373	LSNGLHMDEGWDCZ-LPYMAVHISA-N	546.992	3.998	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1	103863316	ZILKPEDHHVLOOH-WTDOPDLHSA-N	526.614	3.953	0	40	KHAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	113945112	LJUTUCOBYNBXEU-QGZVFWFLSA-N	540.469	3.646	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1	215960070	JPBUPLSXGQZQAM-UHFFFAOYSA-N	557.694	3.931	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222410479	DFGHWUWSIBTBSN-HSZRJFAPSA-N	537.682	3.979	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1Cl	222535876	SVTVZBAGSFGPMV-DFHRPNOPSA-N	598.121	3.902	0	40	KHAB	
C[C@@H](C(=O)NCCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222783561	OYTRZMPLGLQQCX-QFIPXVFZSA-N	542.101	3.878	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)S(=O)(=O)N(C)C)c1	222810166	LGJYUZMGBRQOBP-FQEVSTJZSA-N	537.126	3.902	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223210066	GCXWQISNLKYIOY-DEOSSOPVSA-N	530.735	3.947	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	223478981	GCFJYNPEJXGJGH-SANMLTNESA-N	525.646	3.925	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224282794	WLHFEGFEJPRLKQ-FQEVSTJZSA-N	544.899	3.812	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224291896	BLUNTIBFWLQKNK-HXUWFJFHSA-N	518.438	3.842	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224304713	FSSMLSADGPHHIG-JOCHJYFZSA-N	536.094	3.981	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	224306566	MVNOQRUWEPSDTB-HXUWFJFHSA-N	505.656	3.905	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224589194	WAIURERUODYARF-HHHXNRCGSA-N	555.672	3.767	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)c2ccccc2)cc1	224656691	JDCAGRZAHHIEPZ-NRFANRHFSA-N	541.645	3.972	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224892161	VNXRFIGTYQBVPH-INIZCTEOSA-N	560.500	3.720	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225221872	PHEKEEFYBBJRCS-QHCPKHFHSA-N	566.120	3.991	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	225507398	AMGACZQQUYTKMA-MUUNZHRXSA-N	529.662	3.992	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225566720	QCWPBNQZNYXGGG-NZQKXSOJSA-N	533.691	3.500	0	40	KHAB	
COc1cccc(OC)c1CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1	226004479	ALNORSAEYGOWHS-UHFFFAOYSA-N	533.444	3.974	0	40	KHAB	
Cc1noc(C)c1CCC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1	257234598	GUHJYCKZUFFANX-HHHXNRCGSA-N	517.070	3.729	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)C)c2ccccc2)cc1	260751067	PLRJOBNECDBATC-JOCHJYFZSA-N	553.681	3.841	0	40	KHAB	
Cc1cc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)ccc1Br	260880197	HYBKGCMUSVKHCW-LJQANCHMSA-N	538.508	3.713	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	260973310	MTXVYQJOVKKZHQ-HXOBKFHXSA-N	542.073	3.976	0	40	KHAB	
C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O	309823042	QBYYWPMYAPYVGF-WCJKSRRJSA-N	512.559	3.823	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(F)cc1	408785684	AREBJESHYXCRJG-RNEGFDSTSA-N	517.582	3.734	0	40	KHAB	
CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1cccc(OC)c1OCC)C(C(=O)OCCOC)=C(C)N=2	408970161	BTKZCENKTRGHDP-OWXSRONMSA-N	631.545	3.993	0	40	KHAB	
CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC(=O)OCC)c(OC)c3)c(=O)n21	409012153	HUBXKWJFJGAROR-XKGHIZKOSA-N	610.685	3.758	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409040954	VHIGNAPFXOHQAL-QTUJNPFGSA-N	665.946	3.870	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409249113	GOUYCFRHIAHNTO-UHFFFAOYSA-N	607.037	3.773	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OCC	409376522	YSDMOBZCEIZSQN-PDGQHHTCSA-N	555.447	3.839	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccccc2Br)ccc1OC(C)=O	409378321	NUWGRPZGXKQSFL-UIOOFZCWSA-N	688.436	3.791	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(O[C@@H](C)C(=O)OC)c(Br)c3)C2=O)o1	409399987	MPYTYJRICZHFDT-SOOGHKCXSA-N	541.738	3.515	0	40	KHAB	
C[C@@H]1NC(=O)C2(CCCC2)NC(=O)CC[C@@H](C(=O)NCc2cccc(CN3CCCC3)c2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O	643577589	BHSGIBQLTNNCTH-BDVXFIEHSA-N	750.941	3.873	0	40	KHAB	
COc1ccccc1OCCN(C)C(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)COc2ccccc2C(=O)N1	643578820	HYYQPCKIIPCGLT-URORMMCBSA-N	624.779	3.518	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NC2CCCCC2)NC(=O)c2ccccc2OCCCCCCN(C)C1=O	1615154849	GKSGITDZWPAABD-DQEYMECFSA-N	542.721	3.566	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	870176	VOUUHYBWLHGXFZ-LWUPDDLQSA-N	544.585	3.765	0	40	KHAB	
COc1ccccc1N1CCN([C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2Cc2ccco2)CC1	1382046	VIXLBMKDCHWUGU-HHHXNRCGSA-N	525.613	3.693	0	40	KHAB	
CCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)o2)cc1	6481070	JILLLNXDNZGMEQ-WMZHIEFXSA-N	555.657	3.588	0	40	KHAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3ccccc3)CC1)n2CCSc1nc2ccccc2o1	9009120	RZCUZMOJMFCUBW-UHFFFAOYSA-N	516.627	3.816	0	40	KHAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C)c(C)c1	10041103	MYWLWSYKXUWXPG-FMIVXFBMSA-N	509.632	3.992	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cccs4)cs3)cc2)CC1	11852949	RVWHNBLVLGLIJK-UHFFFAOYSA-N	506.631	3.587	0	40	KHAB	
COc1ccc(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)cc1S(=O)(=O)N1CCCCC1	12532948	HJRCVFQXMVLBDR-UHFFFAOYSA-N	502.923	3.597	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCc2ccccc2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1	13028419	JQSLWZPTNVVWRJ-ABYGYWHVSA-N	527.625	3.895	0	40	KHAB	
CCOc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	17376514	JESUEJPZAAUGHQ-FIPFOOKPSA-N	581.691	3.964	0	40	KHAB	
Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(C)(=O)=O	20481053	LVYGVKBHMUFXHI-INIZCTEOSA-N	523.036	3.637	0	40	KHAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccc(Cl)cc1	20637164	AGZKYVZJUCJVEM-VQTJNVASSA-N	508.928	3.887	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2ccccc2C)c1	21577345	UXDPBPOPWPFTOW-UHFFFAOYSA-N	516.623	3.871	0	40	KHAB	
O=C([C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)N1CCN(c2ccccc2F)CC1	26113688	OVWDVLPSQZCGIB-DEOSSOPVSA-N	515.994	3.784	0	40	KHAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)S(C)(=O)=O)cc1	59882905	LMORHHUYBPHGKM-GOSISDBHSA-N	547.655	3.606	0	40	KHAB	
COc1cc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc(OC)c1OC	97945309	SHZMOJIRTCKEAZ-UHFFFAOYSA-N	521.920	3.759	0	40	KHAB	
COc1ccccc1NC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CN(C)CC4	97954081	CCQOZWPOCPSIRD-UHFFFAOYSA-N	532.651	3.822	0	40	KHAB	
CCOc1ccc(CCNC(=O)Cn2nc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc3c2=O)cc1OCC	98003731	WMCZHKFXPCHRIW-UHFFFAOYSA-N	634.755	3.549	0	40	KHAB	
O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccc2nc(-c3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3)[nH]c2c1	100503640	QLGFXYQFIJFZCC-BSLSQCCHSA-N	516.557	3.853	0	40	KHAB	
COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn(CCCN4CCOCC4)c(=N)c32)cc1OC	101146711	HWWOAOUIVFVOPB-AREMUKBSSA-N	542.640	3.882	0	40	KHAB	
COc1ccc2c(c1)c(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1	103009201	YRQDFZQOZOMMRB-UHFFFAOYSA-N	540.041	3.849	0	40	KHAB	
C[C@@H](Sc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	103137493	QDRDEPDHMXILMZ-CYBMUJFWSA-N	549.012	3.948	0	40	KHAB	
COc1ccc(Br)cc1C(=O)NC(=S)NCc1ccc(-c2nn3c(C)nnc3s2)cc1	105304215	PNCUWKUNBMFLCL-UHFFFAOYSA-N	517.434	3.737	0	40	KHAB	
COc1ccc2c(c1)c(CC(=O)OCC(=O)Nc1cc(S(=O)(=O)N3CCOCC3)ccc1N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1	150511012	GISREKKLIWPILQ-UHFFFAOYSA-N	725.220	3.882	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222585092	UIGFRJAIVPTEGF-AUSIDOKSSA-N	538.110	3.879	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222654341	VRTZZGSWFBAGOF-MRXNPFEDSA-N	500.448	3.540	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222810420	QGXZCXCJZABOIO-SFHVURJKSA-N	506.068	3.657	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223038418	LUXHZFMTXUNDPC-QFIPXVFZSA-N	517.692	3.883	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223106113	PTZRPLVTAONFAI-DLBZAZTESA-N	528.046	3.586	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	223463519	BRWZKZWILQFZRC-VWLOTQADSA-N	507.656	3.786	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1C	223877466	UHRUCPHNQJOLGN-FQEVSTJZSA-N	503.640	3.685	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224682349	VUJAFNCPVDBASV-QGZVFWFLSA-N	554.482	3.830	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224906084	LFUGBRHTHVLFTO-XMMPIXPASA-N	547.718	3.830	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225360067	UAZCMMLBYARNTG-PKOBYXMFSA-N	524.083	3.755	0	40	KHAB	
COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)ccc1NS(C)(=O)=O	225421085	FHNWBJAXWPSZRE-DQEYMECFSA-N	534.667	3.884	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225439684	UTFKOMVUTVCZGH-WOJBJXKFSA-N	552.535	3.898	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	225485003	GOWPVLFSWYNGRJ-CYBMUJFWSA-N	551.290	3.685	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225506470	SJUDXCQHUMDPBM-DEOSSOPVSA-N	544.073	3.501	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1C	226065372	CCYRQQFFEGZMCA-MHZLTWQESA-N	551.665	3.515	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4ccc(F)cc4)c4sc(=O)[nH]c4S[C@H]23)c1	245227301	AXFWFOFSPNAPJW-AWOLDDKUSA-N	549.649	3.996	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)CC2)c1	257320165	VVPLUBXCXHWHQP-UHFFFAOYSA-N	567.104	3.764	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)C1	260731071	CCLJVNNLSGKREL-RBJSKKJNSA-N	577.703	3.557	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260936362	YKQZKEKWFQSLGP-LJQANCHMSA-N	524.083	3.613	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261006583	SSRAHZHNMPONCV-REWPJTCUSA-N	531.675	3.684	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NCc1cccnc1	408616109	VXJDJHLMLIAXMW-UHFFFAOYSA-N	518.570	3.985	0	40	KHAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1	408656636	NQUZKUDBTDWBPW-SFHVURJKSA-N	544.446	3.984	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1	408661150	BFAFGDHOSIFOKI-UHFFFAOYSA-N	512.559	3.967	0	40	KHAB	
CCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408823712	ONYRXEPOYQSVGA-OWXSRONMSA-N	506.624	3.904	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1	409128617	FVTBKBIOZDJAMG-RQZCQDPDSA-N	582.372	3.747	0	40	KHAB	
CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O	409197072	VGHQHGJFXFRYIS-KPKJPENVSA-N	587.173	3.981	0	40	KHAB	
COc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)c(F)c3)C2)cc1OCCCn1ccnc1C	585280862	AZGKOSCEONTROS-HHHXNRCGSA-N	517.573	3.590	0	40	KHAB	
COc1cc(CN2CCOC[C@](O)(COc3ccc(F)c(F)c3)C2)ccc1OCCCn1ccnc1C	585281927	UJCZACBCDKRGHA-MHZLTWQESA-N	517.573	3.590	0	40	KHAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OCCn1ccnc1	585281936	USEOMNNKGQFSMJ-BDYUSTAISA-N	516.038	3.618	0	40	KHAB	
COc1ccc(-n2nc(C(=O)N3CCN(C(C)C)CCCN(C(C)=O)c4cc(F)ccc4C3)nc2C)cc1	643558987	YHBXRYLNBWNFDW-UHFFFAOYSA-N	522.625	3.833	0	40	KHAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCOc2ccccc2C(=O)N[C@H](C(=O)NCCCCN2CCCC2)CCC(=O)N1	643570145	MUKHHMKFDQZJGN-NSOVKSMOSA-N	656.224	3.553	0	40	KHAB	
CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1	1097883	VRMUVXXMRLQCIQ-INIZCTEOSA-N	500.577	3.826	0	40	KHAB	
CNC(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC(C)(C)CO)c3)c3ccccc23)cc1	2366599	LLYAJUYYTMXEHN-UHFFFAOYSA-N	519.627	3.758	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(OC)c2)cc1	6601270	YJNFOFQRZJSVJL-NRFANRHFSA-N	525.631	3.534	0	40	KHAB	
CCOC(=O)c1ccc(NC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)cc1	9086525	WLVKZOBEDLNYTB-UHFFFAOYSA-N	526.590	3.554	0	40	KHAB	
CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3cccc(OC)c3OC)scc12	9381672	XTERNBTZRVECPZ-UHFFFAOYSA-N	509.540	3.902	0	40	KHAB	
Cc1cccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3cccs3)C[C@@H]3CCCO3)c(=O)[nH]c12	20082983	SSLNYDCRWSGPKO-STWLZBDKSA-N	520.659	3.834	0	40	KHAB	
CC(C)C[C@H](NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1ccccc1	30757468	KMILIVUUNPTYBX-IBGZPJMESA-N	500.402	3.961	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)c1	44792055	OZZRRKNYIOJNTP-UHFFFAOYSA-N	504.612	3.935	0	40	KHAB	
CCOC(=O)C1CCN([C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1	57589879	BKRNRHHUYKGADM-AREMUKBSSA-N	530.629	3.553	0	40	KHAB	
O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1	96021456	FXEJNPJFVPKHHF-UHFFFAOYSA-N	554.264	3.544	0	40	KHAB	
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1	97981545	LYBLCBBJROLEJZ-UHFFFAOYSA-N	531.631	3.676	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2-c2ccc(F)cc2)cc1	97985052	KSEZQNZSQFVZFV-UHFFFAOYSA-N	625.733	3.927	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(Cl)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	100290692	CLGOZJVCTQPVJK-JBRSBNLGSA-N	573.481	3.691	0	40	KHAB	
Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Cl	102253926	BWMYIDHEVZYCHV-NDEPHWFRSA-N	574.125	3.711	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)S(=O)(=O)N(C)C)c1	113491400	DNQAQAWCRQJOMT-UHFFFAOYSA-N	544.699	3.973	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	163662442	NUVUYHFVKFRAFL-PLQXQRLBSA-N	692.528	3.744	0	40	KHAB	
Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N([C@@H](CC(C)C)C(=O)O)C(=O)[C@H]54)[C@@H]32)cc1	169708727	RZEQDWUQVYCUPE-CILPQFMPSA-N	512.653	3.717	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	222375906	FIWODBCWWRWXQL-HXUWFJFHSA-N	605.498	3.958	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222469869	JDEFHZDYJBNDAQ-JOCHJYFZSA-N	523.655	3.503	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222709868	CPEDXIFEOLUFLO-AWEZNQCLSA-N	565.317	3.994	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222957409	MQEMXCKJAJCPSH-OAQYLSRUSA-N	571.671	3.900	0	40	KHAB	
CCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223296875	CLUMXPCEXCMKQW-HHHXNRCGSA-N	507.656	3.745	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223387008	GBMHEXOVCIIZGN-JOCHJYFZSA-N	523.099	3.675	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	223466217	GRAWTTGYPVGNQI-XMMPIXPASA-N	511.619	3.617	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224001791	XHOXHXUUWUJDNO-HJCWDVFASA-N	545.680	3.891	0	40	KHAB	
Cc1ccc(C)c(OCCNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c1	224004347	UTJCLIQDKOJKAK-UHFFFAOYSA-N	507.656	3.619	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	224053936	QRPJZTIZLPQJTJ-RUZDIDTESA-N	501.693	3.781	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	224115169	ZFFZULBOLJBLIU-RUZDIDTESA-N	553.681	3.843	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	224293512	RCFKEZARXNYLQV-FQEVSTJZSA-N	513.635	3.934	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	224531903	XRAJXGACTKBPJV-QFIPXVFZSA-N	508.084	3.994	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224574397	LQHPJWGFFQUCFR-FQEVSTJZSA-N	530.474	3.712	0	40	KHAB	
C[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	224578557	KMCTZRHTYBKERQ-MRXNPFEDSA-N	534.000	3.662	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1	224828530	LQNCJLXLMAHQRP-MHZLTWQESA-N	521.683	3.926	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	225060429	HFBGGJNYRPYHGT-NRFANRHFSA-N	501.693	3.736	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225401931	HMBRSGVAVSLGLK-QFIPXVFZSA-N	524.083	3.757	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1	225416659	AMXUMQXOLNGENV-GOSISDBHSA-N	548.036	3.846	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	225465042	SNRSWQYGYODGGA-OAQYLSRUSA-N	569.655	3.734	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2)c(C)c1	226068916	ZBYHVLPHIBGBKI-UHFFFAOYSA-N	583.776	3.946	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260704476	ATMOYDGQXHICPM-LJQANCHMSA-N	524.083	3.837	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	260929939	HMSQTURBQUKUFY-URXFXBBRSA-N	517.692	3.800	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	260996784	QXUIQNYGYREGRN-RTWAWAEBSA-N	525.671	3.801	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1	408590420	HEFLBQUYDQHGKM-UHFFFAOYSA-N	528.583	3.926	0	40	KHAB	
COC(=O)c1cc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc(C(=O)OC)c1	408613366	WQIPJOGGIVWTIV-UHFFFAOYSA-N	510.568	3.787	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1	408700984	PPDJYZXOHURWPZ-UHFFFAOYSA-N	550.058	3.722	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@H]1c1cccc(OC)c1	409015454	NCNXTVUAZYTGKG-ZDGAQAAHSA-N	506.624	3.842	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409087173	GRNVLMYBENHCBT-SPVXFMEISA-N	588.524	3.923	0	40	KHAB	
COc1cc(C(=S)N2CCN(C)CC2)cc(I)c1OCC(=O)Nc1ccc(C)cc1	409265354	UIYBPSFPZJZVLI-UHFFFAOYSA-N	539.439	3.549	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OC(C)(C)C	409336313	NKBQGPDNPLOWQE-HZMBPMFUSA-N	588.224	3.952	0	40	KHAB	
Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(N(C)C)cc2)cc1	409382020	JVIVYGGJRWYTSN-RPWUZVMVSA-N	504.539	3.844	0	40	KHAB	
C[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(C(=O)Cc3cc(Cl)c4c(c3)OCCO4)CC2)C(=O)N1	643560711	CVNXSEQOJQHEPM-HXUWFJFHSA-N	570.086	3.760	0	40	KHAB	
COc1ccc(N2C[C@@H](C(=O)Nc3cccc(C(=O)N4CCN(c5ccc(C)cc5)CC4)c3)CC2=O)cc1	1889260053	JWOMTEVCOZYQCH-QHCPKHFHSA-N	512.610	3.958	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC3CCCCC3)c3ccco3)n2)cc1	888336	QCSLFORWFFVJEB-MUUNZHRXSA-N	572.622	3.889	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)OCCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1	3223795	ASUFGINDXQZSRH-PAIGMYNKSA-N	558.656	3.766	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3F)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1	6281208	QJSYOIJQBDVWFE-RUZDIDTESA-N	517.565	3.605	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N	6462171	JOZQGKUYQDYBRR-SFHVURJKSA-N	503.625	3.713	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	6489313	NIVQMOQOMNQKAS-DIXABZHVSA-N	500.576	3.666	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	7059610	ROEIAYQOGLGPRS-HSZRJFAPSA-N	539.633	3.805	0	40	KHAB	
CCC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)N[C@H](C)CCC)cc2)cc1	8684902	YYCHPGKSQKIZSV-WOJBJXKFSA-N	504.649	3.887	0	40	KHAB	
CCn1cc(C(=O)Nc2ncccc2C)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21	9082928	RYLYJEYDJJDSPL-UHFFFAOYSA-N	503.534	3.672	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(OC)cc2)CC1	9382511	VZGMVKQTBLAGJN-UHFFFAOYSA-N	520.615	3.817	0	40	KHAB	
CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1	10445456	QRHZXJGIXHFLRK-UHFFFAOYSA-N	510.568	3.777	0	40	KHAB	
Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1	12473245	XKPHIGGGQPIPFV-JTYJAPAGSA-N	504.052	3.816	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	12481145	HGOOHPUTSQHNQT-WNCULLNHSA-N	519.552	3.775	0	40	KHAB	
O=C(CSCc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	12563601	XSEIQIGBJILNNQ-UHFFFAOYSA-N	510.081	3.833	0	40	KHAB	
O=C(NCc1ccco1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	20112076	DACVXPRNHVARKY-JOCHJYFZSA-N	509.628	3.823	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	20484270	RMUGYVJELSUMDF-UHFFFAOYSA-N	502.564	3.753	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c(Cl)c1	22528438	WOEYGOICBYJMQF-UHFFFAOYSA-N	503.802	3.992	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)cc2)cc1	59882216	WEEINTQCJDSDRL-UHFFFAOYSA-N	557.572	3.920	0	40	KHAB	
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)CC1	70701344	OHEBXOMCFACOKL-UIOOFZCWSA-N	554.732	3.801	0	40	KHAB	biogenic
COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)cc2)c1	104147000	UEUSSUUSCHXQNC-UHFFFAOYSA-N	564.664	3.810	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)cc1Cl	110095701	VIIRUPJYEGSONJ-UHFFFAOYSA-N	552.030	3.583	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(NS(=O)(=O)c4ccccc4)c3)cc2)n1	215956977	DRBLOQPXNGDQNR-UHFFFAOYSA-N	537.623	3.947	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223580273	HDCYXKBFBZPSBH-NRFANRHFSA-N	524.083	3.838	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223855600	YUTHDIXFNIITLR-UHFFFAOYSA-N	549.045	3.929	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224088583	IIHMHVNWDRSKMY-LJQANCHMSA-N	550.519	3.734	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	224521276	FOJAUZOVAVYRKM-MHZLTWQESA-N	553.681	3.843	0	40	KHAB	
CCCn1cc(Cl)c(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCOCC3)C2)n1	257332788	XYPVXMMAFRGWTL-UWJYYQICSA-N	509.434	3.759	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260752897	DKVYDZIOCJHTPC-GOSISDBHSA-N	555.619	3.956	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260754921	CAIRESRBOSNANF-JOCHJYFZSA-N	529.703	3.760	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260795714	NPFORUHXORKFHW-RUZDIDTESA-N	533.666	3.857	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C	260934031	XNQCCSOETKRULT-LJQANCHMSA-N	538.508	3.713	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260981591	BALWAMGJCMPZGA-ROUUACIJSA-N	566.518	3.750	0	40	KHAB	
COc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)C1	408579457	NPMMSYMHPIMWIA-JOCHJYFZSA-N	501.583	3.999	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)CC1	408636721	UHHVPVUZTYOUDE-UHFFFAOYSA-N	537.682	3.594	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC)c(OC)c3)c(=O)n2[C@H]1c1cccs1	408769003	KWVJICUMIIATDD-SQWSFHKJSA-N	610.495	3.872	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1	408941715	KCOUJKLSEYYSBI-AIAVXMCLSA-N	522.623	3.604	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc(I)c1OCC(=O)OC	409152995	KNWLKFMEXGMMEX-YBFXNURJSA-N	626.425	3.925	0	40	KHAB	
Cc1ccccc1CN(c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)S(C)(=O)=O	409182061	HWFFZRJCWNWXQD-UHFFFAOYSA-N	521.639	3.648	0	40	KHAB	
COC(=O)C[C@H](c1cc(OC)c2c(c1)OCO2)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O	524731601	DIPBJUHFOKDGMF-CRYYWNKWSA-N	537.521	3.761	0	40	KHAB	biogenic
Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(N([C@@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2cc(Cl)ccc2C)cc1	575426016	KSIUYFNLDBZVCH-FGZHOGPDSA-N	619.570	3.764	0	40	KHAB	
COc1ccccc1CC(=O)N1CCCC[C@@H]2CN(c3ncc(C(=O)O)c(CCc4ccc(OCCCN)cc4)n3)C[C@@H]21	585266061	CHUAJUNBMFXPGT-IRPSRAIASA-N	587.721	3.756	0	40	KHAB	
CC(C)[C@H]1NC(=O)C[C@@H](C(=O)NCCOc2ccc(C3CCCCC3)cc2)NC(=O)c2ccccc2OC[C@@H]2CCCN2C1=O	643578320	RFWDVGBCBIAGJN-VZOMMJHDSA-N	618.775	3.942	0	40	KHAB	
C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@H]2C	2059553958	ZNEIIZNXGCIAAL-CVHAWYTQSA-N	578.787	3.618	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)Cc1nnnn1Cc1ccc(F)cc1)OCCO3	1373929	YMNODONOFAQHAH-UHFFFAOYSA-N	530.535	3.815	0	40	KHAB	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)N1CCN(C(=O)c2ccco2)CC1	3284680	WOZHCFNISKESFD-UHFFFAOYSA-N	509.538	3.882	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1ccc(Cl)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N	6134144	BQGXDGHWPYLIHI-LJQANCHMSA-N	504.012	3.617	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N	6134157	ZAOTWKAYGRKDTK-OAQYLSRUSA-N	515.586	3.648	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1	7059883	ZOVUCIUHCPWCGK-HSZRJFAPSA-N	533.585	3.676	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1F)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	12483239	GEFWAXOPQTWJOQ-BVZFJXPGSA-N	507.591	3.697	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2cc(C)ccc2C)cc1	16309920	MESLWSKGPBYFRE-UHFFFAOYSA-N	521.639	3.918	0	40	KHAB	
Cc1cccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c12	19826353	GIAYOZJWMAQOBZ-MUUNZHRXSA-N	505.626	3.779	0	40	KHAB	
COC(=O)Cn1c2c(sc1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)CC(=O)N2c1cccc(Cl)c1	66089756	IYKBGEWKXQDVPL-INIZCTEOSA-N	518.975	3.962	0	40	KHAB	
CC[C@@H](C)C(=O)O[C@H]1[C@@H](OC(=O)c2ccoc2)C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccoc4)[C@]12COC(C)=O)[C@H]3OC(C)=O	77269636	REUGOQDHLPXDSB-KXPOPUKOSA-N	674.696	3.785	0	40	KHAB	biogenic,in-vitro
O=C(CN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1	96400891	LPLPMWWPHRKPQQ-RGVLZGJSSA-N	515.544	3.572	0	40	KHAB	
Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1	101103221	VNSURGAWJARTAR-UHFFFAOYSA-N	527.448	3.706	0	40	KHAB	
CCN(CC)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	101175073	SPXIXMYOIAPHLD-FQTHOKKWSA-N	541.695	3.621	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(Cl)cc5)sc4n3)CC2)c1	102350139	JMAWZSOTANUGPF-UHFFFAOYSA-N	530.075	3.595	0	40	KHAB	
CC(C)OCCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc2ccccc2c1	102922253	VKPPZLUCKLPPCM-UHFFFAOYSA-N	547.699	3.889	0	40	KHAB	
COc1cc(OC)c(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)c2)cc1Cl	102972029	RCURXIYDYZJULD-UHFFFAOYSA-N	554.046	3.661	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)ccc1Cl	103027246	FPUKKNMJGAIRMV-UHFFFAOYSA-N	544.095	3.806	0	40	KHAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1)NC(=O)NCc1ccco1	103131786	SUFLKBQOTQRHHG-UHFFFAOYSA-N	547.589	3.858	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	222453109	XSLXROOURBADOM-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222585497	SRFKAPHEYPZZOR-LADGPHEKSA-N	501.693	3.834	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	222608248	WDFLEKHGOXRBBQ-FQEVSTJZSA-N	527.618	3.501	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NCCNc1ccnc2cc(Cl)ccc12	222774789	VIZWFFSBTIYVGV-UHFFFAOYSA-N	503.024	3.588	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222894584	OQBADHAGYWHBOL-XMMPIXPASA-N	539.645	3.852	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223148434	RGEMBBMUIIGNKI-NDEPHWFRSA-N	551.709	3.936	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1	223148873	GVRTWCKWPOXEPS-MUUNZHRXSA-N	536.072	3.807	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223484456	GNOVCTRMCFOGLB-NDEPHWFRSA-N	568.715	3.832	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223592213	NQZBZAKLTCLJAK-HSZRJFAPSA-N	531.675	3.685	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223748879	ZQTKCXYNWAVRFN-MHZLTWQESA-N	567.708	3.554	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224099326	YIDUNVQEXJGITK-OAQYLSRUSA-N	517.667	3.891	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	224099420	JOSIJOFFTZTAGI-KRWDZBQOSA-N	584.533	3.564	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224133781	YAAINUOZCBFEMO-HHHXNRCGSA-N	551.709	3.936	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1	224311569	CVOYWGIFRDJBKB-UHFFFAOYSA-N	604.578	3.515	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224656255	ZILPNUNRURCJJH-LJQANCHMSA-N	506.068	3.972	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O	224677747	QQUQQYLRAJOYIM-JOCHJYFZSA-N	508.084	3.994	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224776674	WAOAAAMMJSXIEE-LJQANCHMSA-N	564.104	3.743	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224962890	XKLRQJZHYXWNPK-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224995389	LNSIGLMWNFJSHZ-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225145196	ZPVHVMLTLSJTBZ-LJQANCHMSA-N	553.100	3.958	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225341631	RESNBDDENKBQDL-RUZDIDTESA-N	551.656	3.996	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225400395	ALIAMUBLQKCWMR-JOCHJYFZSA-N	554.507	3.557	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	225466196	YUHJOQASMRAJQZ-INIZCTEOSA-N	544.899	3.812	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	225472490	QIRNFLLAXUOUQZ-LJQANCHMSA-N	544.471	3.808	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	260778702	IMTKQMNDYAVGKI-OAQYLSRUSA-N	529.703	3.890	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260782196	JNDPULDSVAGGJH-LJQANCHMSA-N	536.094	3.899	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	260869432	ASQAGFJIKMAFED-AUSIDOKSSA-N	505.656	3.876	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@H]3COc4ccccc4O3)Oc3ccc(Cl)cc32)cc1	260895348	HSVAJFIYINYJCS-UUOWRZLLSA-N	514.987	3.561	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	260999201	RJUJJXHGMFYHCP-CVEARBPZSA-N	516.010	3.716	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	261081753	RKEKLCLRFOAUNZ-MSOLQXFVSA-N	554.507	3.556	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)C1=O	408548970	OLCHXCVABHTDLW-CXUHLZMHSA-N	524.165	3.856	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408766584	DAPBZLMDKSQIMF-DKOMQPSQSA-N	617.518	3.985	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccs1	408767882	GYOZZKJARZPQEW-DPWKNNTCSA-N	505.017	3.530	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(Cl)cc1	408827182	GHHHBYAHTXGQKA-SQWSFHKJSA-N	550.942	3.919	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1	408925567	UWUNMIAPLKCGNH-UHFFFAOYSA-N	508.021	3.854	0	40	KHAB	
COC(=O)COc1ccc(Br)cc1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2F)C1=O	408931028	GFURXOGVEXNSBA-MFOYZWKCSA-N	523.336	3.815	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC(=O)OC)c(I)c4)c(=O)n32)cc1OCC	408936699	PPRRNYCSZFSIQU-QJWUKVPRSA-N	757.397	3.734	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC(=O)OC)cc3Br)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408946942	ZQFBHQNTPJUVPQ-JEYMYLTASA-N	659.555	3.908	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CC1	409007635	YLOYQVACMMUVCU-UHFFFAOYSA-N	532.421	3.624	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OCC	409013529	AZYWMGFGVDFEHV-HMHNVIDESA-N	530.393	3.778	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccccc2)c1	409116804	LTPXEQLWBAGWIR-UHFFFAOYSA-N	501.630	3.533	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@@H]1c1cc(Br)ccc1OC	409147331	WMMNZVJQTFOMRE-UGUGFTGJSA-N	596.503	3.695	0	40	KHAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C1=O	409247150	CCWZNMISFIVSGW-CAOOACKPSA-N	628.217	3.611	0	40	KHAB	
COC(=O)C[C@@H](c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O)c1cc2ccc(OC)cc2n(C)c1=O	524730321	FKARXGQKWULLGA-KEEVHDRGSA-N	574.586	3.885	0	40	KHAB	biogenic
COc1ccc(-n2c(S[C@H](C)C(=O)N3CCOCC3)nc3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)cc1	1308166	MTFUZGSDBGEXTF-UZLBHIALSA-N	529.684	3.893	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2287235	AODHWPKOIOACSC-BYHQVZLYSA-N	519.406	3.732	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2c(N)n(CCNC(=O)c3ccccc3F)c3nc4ccccc4nc23)cc1	2337441	RMBSRSUAIQGBPV-UHFFFAOYSA-N	503.559	3.877	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)cc2)n1	2709349	LTXYNNSZMKJGBP-UHFFFAOYSA-N	563.661	3.980	0	40	KHAB	
COc1cccc(N2CCN([C@H](c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3C3CCCCC3)CC2)c1	6176951	LSZKSJZFQXVIKT-HHHXNRCGSA-N	543.628	3.669	0	40	KHAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1	9354700	OCXSAVGKIIQUST-UHFFFAOYSA-N	510.037	3.999	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)CNCCCn1ccnc1	12558556	XPIBPADBURGDKU-FNZWTVRRSA-N	505.619	3.538	0	40	KHAB	
CC[C@@H](C)n1c(SCC(=O)NCC2CCCCC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	12623709	BJPRCTBUVCXPDW-LJQANCHMSA-N	535.736	3.726	0	40	KHAB	
Cc1nn(C)c(C)c1NC(=O)COC(=O)c1cccnc1SCC(=O)Nc1ccccc1OC(F)F	13098448	PQCKNWUDYXGGKC-UHFFFAOYSA-N	519.530	3.560	0	40	KHAB	
CCOc1ccc(C(=O)[C@@H](C[C@H](CN2CCOCC2)C(=O)c2ccc(OCC)cc2)CN2CCOCC2)cc1	13510149	SSLQRVTZXXDOAF-MKPDMIMOSA-N	538.685	3.837	0	40	KHAB	
O=S(=O)(c1cccc(-c2cs/c(=N\c3ccccc3)n2CCN2CCOCC2)c1)N1CCCCC1	13769694	DSQZNSJAEPGYOK-RQZHXJHFSA-N	512.701	3.956	0	40	KHAB	
Cc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)nc2c1C	17122309	RWQGRJCYLXIDJP-KDURUIRLSA-N	530.716	3.919	0	40	KHAB	
COc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2cc1OC	20080779	VQTBMYRATQTJQC-MHZLTWQESA-N	529.645	3.554	0	40	KHAB	
O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	60043077	RSQSKYKUAUFPQC-UHFFFAOYSA-N	538.582	3.836	0	40	KHAB	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](NCCN3CCOCC3)C[C@@H](c3ccc(F)c(F)c3)N12	67879301	UYMSSGKFNMKLFM-OQVMAISDSA-N	524.612	3.712	0	40	KHAB	biogenic,in-vitro
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1OC	100308531	BKVIIEWRBHJEOV-VWLOTQADSA-N	559.648	3.542	0	40	KHAB	
CNc1ccccc1C(=O)[C@@]1(C)[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1	100492935	QFYLISXCSUWYNH-WWXZCCDVSA-N	603.716	3.916	0	40	KHAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccc(O)c(OCC)c1	102099175	MTVQFUFUOIHVFF-NSOVKSMOSA-N	556.663	3.904	0	40	KHAB	
O=C(C[C@@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O)NCc1ccc2c(c1)OCO2	102747486	LFTVCXDFQNVNFJ-NRFANRHFSA-N	601.044	3.675	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1	103006623	JIFDARHDFGGZLI-UHFFFAOYSA-N	536.679	3.961	0	40	KHAB	
CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)ccc1OC	103026467	QSBXYFAURDMQKQ-UHFFFAOYSA-N	542.610	3.962	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)CC1	107904565	QLBXFTHVROWXAE-UHFFFAOYSA-N	523.655	3.552	0	40	KHAB	
COc1cc2c(cc1OC)CN(C(=O)c1ccc(NC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc1)CC2	206062213	DKERCIFGUNDTFO-XXBNENTESA-N	528.609	3.715	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222484547	VJVJBQIYRFWRIN-JOCHJYFZSA-N	512.047	3.886	0	40	KHAB	
C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1)c1ccccc1	222643582	FBJLHRWGMNWVER-IBGZPJMESA-N	537.667	3.799	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222939920	IDTGSOFJGDAYNC-SANMLTNESA-N	509.672	3.835	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	223308904	WWJMNWCBPGXXGP-OFSOJUDTSA-N	563.720	3.983	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	223506105	BTIACXFMIKULRF-OAQYLSRUSA-N	503.665	3.575	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223984030	HRXDDIQJPCIJKV-JOCHJYFZSA-N	583.707	3.770	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C	224121914	GUEXPTWVJBGQQL-IBGZPJMESA-N	538.508	3.713	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224138405	QAXTXXNNPLRRPJ-QFIPXVFZSA-N	517.692	3.739	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	224387472	JVOOURJOYOLLON-QFIPXVFZSA-N	512.047	3.969	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	224519345	HDQWGLVSOXMKIF-SANMLTNESA-N	523.655	3.834	0	40	KHAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl	224571147	KUDQRLQRVDJPOX-UHFFFAOYSA-N	500.020	3.903	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224605993	RLGDGUOFQMUMMH-JOCHJYFZSA-N	508.084	3.994	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225148330	XMGXCKFHHHODOZ-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225334376	NCZMRVYMZIHLLF-AREMUKBSSA-N	545.702	3.726	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	225383055	YJECWLXDIVTQTC-SFHVURJKSA-N	518.010	3.838	0	40	KHAB	
CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1	225516100	ZRKZUOZCJWGRHB-KRWDZBQOSA-N	519.421	3.558	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)CC1	226081363	SUXBGSSUIAXBLM-MHZLTWQESA-N	563.676	3.515	0	40	KHAB	
Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CCC(=O)O)CCc1cccc(Cl)c1	257301974	SAVSRRSFLUYBFN-UHFFFAOYSA-N	532.041	3.655	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1	260849671	DECHBVNFZYRODR-HHHXNRCGSA-N	537.682	3.626	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260993576	QKKFVEHOYZPGHP-MSOLQXFVSA-N	522.067	3.641	0	40	KHAB	
CCc1ccc(N(CC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)S(=O)(=O)c2ccccc2)cc1	408607710	NGNJRBWHTBGIQL-UHFFFAOYSA-N	512.584	3.887	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2C)cc1	408646605	QGTWAMCTJQNYJO-UHFFFAOYSA-N	531.812	3.715	0	40	KHAB	
CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccc(OC)cc2)N[C@H]1c1cc(OC)c(OC)c(OC)c1	408985260	ALPDIODJJLYDOB-QHCPKHFHSA-N	529.615	3.930	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2	409038034	DHFGPFQWENHDPM-RBXKPUFLSA-N	594.686	3.536	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409099290	PXMNDNDEGOQVAZ-JGTYQCAFSA-N	616.534	3.598	0	40	KHAB	
Cc1cc(NC(=O)COc2ccc(Br)cc2[C@@H]2CC(=O)N=C3N=CNN32)ccc1Br	409386430	LMUOMAINXZQXPE-INIZCTEOSA-N	535.196	3.713	0	40	KHAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3c(C)ccc(C)c3C)C2)ccc1OCCn1cc(C)cn1	585287629	PRURKRVVSFSDKN-YTMVLYRLSA-N	509.647	3.581	0	40	KHAB	
Cc1cc(OCCNC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)N(C)CCOc3ccccc3C(=O)N2)c(C(C)C)cc1Cl	643579107	QFROMTDIFVXFBP-IZZNHLLZSA-N	615.171	3.837	0	40	KHAB	
CO[C@@H]1CN(C(C)=O)C[C@H](C(C)C)[C@@H](c2cccc(F)c2)N(C(=O)c2ccccc2)CCCCOC[C@@H](O)[C@H]1O	643586892	ILPPTZBMKZDZBS-XZTOTZIXSA-N	558.691	3.677	0	40	KHAB	
Cc1cc(OC(=O)COC(=O)COCCOCCOCC(=O)OCC(=O)Oc2cc(C)c(Cl)c(C)c2)cc(C)c1Cl	2060993680	KXNFLZSQJSEPGP-UHFFFAOYSA-N	615.459	3.874	0	40	KHAB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1	3346118	VAIWAGIHSGSYLC-QHCPKHFHSA-N	508.596	3.871	0	40	KHAB	
CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@H]23)c1	4147677	QWRCVWJZTJCKCO-QEGGNFSNSA-N	543.584	3.853	0	40	KHAB	biogenic,in-vitro
CC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074979	ALTAOWUJNHTXHK-QHCPKHFHSA-N	522.606	3.931	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)cc1OC	6162714	LWQSWTASZIBTKC-VWLOTQADSA-N	574.663	3.837	0	40	KHAB	
O=C(NC1CCCC1)[C@@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(F)c1	6444617	NVIJSUCQPGRZQH-RUZDIDTESA-N	517.540	3.847	0	40	KHAB	
C[C@H]1CN(C(=O)[C@]2(C)CC2(Br)Br)CCN1C(=O)[C@]1(C)CC1(Br)Br	8454323	ALRWZORIBKEKMU-XDTLVQLUSA-N	579.953	3.838	0	40	KHAB	
COc1cc2c(cc1OC)[C@H](C)N(C(=O)CSc1nc(O)cc(=O)n1-c1ccc(Cl)cc1)CC2	9033925	CCRREUMPZXLATQ-AWEZNQCLSA-N	501.992	3.847	0	40	KHAB	biogenic
COc1cccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2cc(C)ccc2OC)c1	10300124	VGROUACUTUFAIF-UHFFFAOYSA-N	527.618	3.695	0	40	KHAB	
CC(=O)c1ccc(N2CCN(C(=O)C(=O)c3cn(CC(=O)N4CCCCCC4)c4ccccc34)CC2)cc1	10455483	IBWUYWJRVTWOGW-UHFFFAOYSA-N	514.626	3.778	0	40	KHAB	
COc1c(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc2ccccc2c1Br	12860932	SBLWCSRESIWQMH-UHFFFAOYSA-N	518.433	3.945	0	40	KHAB	
COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	14412613	LOIWSFAEDPBLBR-UHFFFAOYSA-N	518.975	3.978	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(NC(C)=O)cc2)cc1OC	17376491	WYRMLBOZVWODIY-QDPGVEIFSA-N	594.690	3.523	0	40	KHAB	
Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1C	19855908	CRJYTCLJMUFBOI-UHFFFAOYSA-N	527.668	3.922	0	40	KHAB	
O=C1c2ccccc2C(=O)N1[C@@H](Cc1ccccc1)c1nc2ccccc2c(=O)n1CCCN1CCOCC1	20510185	HIPRHCUHHJFDNW-MHZLTWQESA-N	522.605	3.699	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1	22232691	NCBJLFFSZXILBT-UHFFFAOYSA-N	500.548	3.986	0	40	KHAB	
COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(I)c(C)n1	22830137	HAKMWBPADUTBQG-UHFFFAOYSA-N	506.163	3.893	0	40	KHAB	
CCOc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)N[C@@H](C)C(=O)O)S2)cc1	28155835	UFPFQJKZKGHBMR-SSKFGXFMSA-N	508.600	3.522	0	40	KHAB	
CCOC(=O)C1CCN([C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1	57589869	PWDLWWCATLKIDI-VWLOTQADSA-N	500.603	3.544	0	40	KHAB	
FC(F)(F)C(Oc1nc(Nc2ccc(I)cc2)nc(N2CCOCC2)n1)C(F)(F)F	97940218	JIKKZQTXJFXYGS-UHFFFAOYSA-N	549.213	3.928	0	40	KHAB	
Cc1cccc(N(C(=O)CNS(=O)(=O)c2ccccc2)[C@H](C(=O)NCc2ccco2)c2ccncc2)c1C	100410250	AUCACTQHMZMSAZ-MHZLTWQESA-N	532.622	3.661	0	40	KHAB	
O=C1[C@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	101091489	YAPHKTAXQNRXCF-VONISOPNSA-N	585.414	3.827	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)Cc2ccccc2)cc1Cl	108360470	GPLQCHOUGDCQNO-UHFFFAOYSA-N	544.073	3.897	0	40	KHAB	
O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	112246763	HNXXZXLWNCIMHP-UHFFFAOYSA-N	534.059	3.959	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(Br)cc1	150416123	YRVWXGATMGSNGP-OBXYEHHASA-N	655.308	3.880	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	222420688	MEQZNIUUUFRQIS-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	222459748	ICNLCNAKJXXPKS-RUZDIDTESA-N	528.074	3.801	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c(C)c1	222818196	YALSSDDJHQLJOK-MUUNZHRXSA-N	565.692	3.557	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222986542	HDGOGPZSLAVATL-SANMLTNESA-N	523.655	3.752	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223061976	UBCSMXPPUHUIBE-ZWKOTPCHSA-N	538.066	3.557	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223103449	KEOHMVSZXMXSKX-IAGOWNOFSA-N	542.471	3.686	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223148513	REJOUGQPDVJOBL-HHHXNRCGSA-N	567.708	3.554	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223412800	KZPJNOWKKYBGKH-OKZBNKHCSA-N	508.446	3.968	0	40	KHAB	
CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223532744	TWTICMFONDJUMM-MUUNZHRXSA-N	535.666	3.585	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223807299	HOJVJHXNGUWXRZ-HSZRJFAPSA-N	508.084	3.993	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224384038	YTBHQYWWXZTONG-UHFFFAOYSA-N	563.742	3.543	0	40	KHAB	
CSc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C(=O)N1CCCCC1	224395566	YJSGGQYMCCZGRK-UHFFFAOYSA-N	581.782	3.567	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O	224557315	VPXJWGINYSSUQE-VWLOTQADSA-N	505.615	3.938	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225447172	MLQXZLZYEOSWRU-DEOSSOPVSA-N	501.693	3.952	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225625830	IQFBCMWJEFXTTD-GHTZIAJQSA-N	524.083	3.837	0	40	KHAB	
CNc1nc(-c2ccc(OC)c(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3Cl)c2)cs1	226082571	UQLUSAFAMYTVOL-UHFFFAOYSA-N	553.062	3.552	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1Cc1ccc2c(c1)OCO2	229963720	IWQPULVMROQYLD-GYMZGOSFSA-N	554.990	3.713	0	40	KHAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(I)cc2)c(Cl)c1	408532415	OHCXYNDHHYGJSM-UHFFFAOYSA-N	508.765	3.650	0	40	KHAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1	408652235	FZDDTCCFPXGYSI-FQEVSTJZSA-N	535.984	3.542	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408828407	MHHWVOMLRMATGQ-MZANGIHLSA-N	570.623	3.651	0	40	KHAB	
COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(Br)c(Br)c1OC(C)=O	408916458	CPRLAGBYHYGBAL-ZSOIEALJSA-N	524.190	3.916	0	40	KHAB	
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccccc2)S(C)(=O)=O)cc1	408925121	JUMWJFSOZWCXOI-LJQANCHMSA-N	501.630	3.897	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C\c3ccccc3OCC)c2=O)=N1	408926540	URWXNXDWAJPFHE-IVNHJSRESA-N	506.624	3.986	0	40	KHAB	
CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2CC)cc1	409160750	ZGFFSWYGCVILIO-SFHVURJKSA-N	511.648	3.992	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409336787	QHHFIIXIJGUJKX-ZYSRDMNZSA-N	586.666	3.970	0	40	KHAB	
COC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br	409379550	XQHITSBKBHVGSK-DHDCSXOGSA-N	531.812	3.703	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O[C@@H](C)C(=O)O)c(Br)c3Br)C2=O)o1	409399427	IPQLAQLXIPHHAW-TXEUWIOXSA-N	602.188	3.545	0	40	KHAB	
O=C(CCC1CCCC1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643577610	CDDTULDKSFBEKO-RRPNLBNLSA-N	514.707	3.907	0	40	KHAB	
COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1	1857524003	BVRGQPJKSKKGIH-PUAOIOHZSA-N	584.048	3.730	0	40	KHAB	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]2CCCN21	2452042	PESJDMASHKWDJY-FXKZBUDASA-N	500.780	3.842	0	40	KHAB	
COc1cc(-c2cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc(OC)c1OC	3277554	JAIVGQLCIAKITJ-UHFFFAOYSA-N	507.568	3.505	0	40	KHAB	
CCCCc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc3sc4c(c3c2=O)CCCC4)cc1	3333232	SSOMVTHVJMWBNI-UHFFFAOYSA-N	565.721	3.623	0	40	KHAB	
C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)NC3(C)C)cc1	4177826	GQGOMFXGTIXOJY-OAHLLOKOSA-N	518.705	3.822	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(CCc1ccccc1)Cc1cccs1	6239112	GDNKIPHUHXOHJC-AREMUKBSSA-N	544.637	3.786	0	40	KHAB	
Cc1ccc(NC(=O)NC[C@H]2COc3ccccc3O2)cc1NC(=O)NC[C@H]1COc2ccccc2O1	16347493	FPAKYAOSUVZRNQ-PMACEKPBSA-N	504.543	3.918	0	40	KHAB	
CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NCCCN3CCOCC3)cc2c1	19825367	RWZHYUPSTTYOBK-UHFFFAOYSA-N	508.688	3.698	0	40	KHAB	
CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	19855934	YRVNABNYFVCPAZ-UHFFFAOYSA-N	525.627	3.986	0	40	KHAB	
Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccc(O)cc4)CC3)cc2c1	19941634	OTGRKOYLGKRBEK-MUUNZHRXSA-N	521.625	3.797	0	40	KHAB	
COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2cc(Br)ccc2OC)c(OC)c1	59210905	XKHRDYRPAWXDES-FQEVSTJZSA-N	500.353	3.994	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CS(=O)(=O)N4CCCC4)cc3)cc2)cc1	60028593	REIRSCHIOWKDAT-UHFFFAOYSA-N	529.640	3.674	0	40	KHAB	
O=C(c1ccc(S(=O)(=O)c2ccc(Br)cc2)nc1)N1CCN(Cc2ccccc2)CC1	62006700	JJCQLJQZHFILOY-UHFFFAOYSA-N	500.418	3.635	0	40	KHAB	
COc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](CC(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)c1	70712249	GZPVYIQOYKXUSP-ICIKWEMMSA-N	520.589	3.775	0	40	KHAB	biogenic
CCCCN(C(=O)c1cccc(S(=O)(=O)N(CC)c2ccccc2)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O	72135051	LGCFZFNUXYIUMF-UHFFFAOYSA-N	541.674	3.581	0	40	KHAB	
COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)cc1	97963142	QTTPNFRQBRNYBP-IBGZPJMESA-N	536.639	3.878	0	40	KHAB	
Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2cccc(C)c2)c1	97985083	IPNHRCLXULGXGL-UHFFFAOYSA-N	620.757	3.566	0	40	KHAB	
COC(=O)c1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2cccc(OC)c2)C(=O)Cn2nnc3ccccc32)cc1	100352952	MHPIFVBQKOSJMN-HHHXNRCGSA-N	543.624	3.911	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)c3ccco3)ccc2C)cc1Br	102994086	HPKWVOOCGYWMQM-UHFFFAOYSA-N	536.404	3.919	0	40	KHAB	
CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	103506134	SNZRZVFOABZRKR-UGUGFTGJSA-N	533.675	3.645	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)Cc2ccc(Cl)cc2)c(C)c1	112253622	HNKMFFCURUSIBZ-UHFFFAOYSA-N	536.075	3.742	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	197966480	VIRVTXGBNHZXHM-UHFFFAOYSA-N	654.163	3.993	0	40	KHAB	
COc1c(Br)cc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O	205869289	APLKPNKYWNGXTM-NTUHNPAUSA-N	504.200	3.879	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223174400	OZFQJBUVWKZWMR-QHCPKHFHSA-N	545.702	3.726	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	223487091	CGRKPMKUJWPUTB-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223892443	KYJDTZMWWQYJJU-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224285062	ZHLCJDZAHKAQQV-HXUWFJFHSA-N	530.474	3.712	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	224358457	GDYXFJOOCQVYAC-VWLOTQADSA-N	571.671	3.982	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)[C@@H](C)C(=O)NCC(C)C)c1	224438404	XRUIAJLDMAKFFF-QFIPXVFZSA-N	613.708	3.990	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2cccc(Cl)c2)cc1	224545881	YBDPTKLGHNRXOK-UHFFFAOYSA-N	528.074	3.992	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224550469	JBBPSBUFZFLFTM-VWLOTQADSA-N	533.691	3.584	0	40	KHAB	
Cc1ccc(OCCNC(=O)c2ccc(CN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)cc1C	224818608	ARQRWTORFRPQHK-UHFFFAOYSA-N	510.612	3.850	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225165199	WPHMPCFKJVESME-FQEVSTJZSA-N	566.120	3.991	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225199964	UEYXNYMLYLLZCA-DEOSSOPVSA-N	521.630	3.987	0	40	KHAB	
Cc1ccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1S(=O)(=O)N1CCN(C)CC1	225588471	DNUGWNYRCPXJIR-UHFFFAOYSA-N	523.074	3.574	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225651280	BELNFLZPXGZANE-DENIHFKCSA-N	521.655	3.631	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225720830	OVIKPFJBAPALHX-INIZCTEOSA-N	560.461	3.683	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC)c2ccc(F)cc2)cc1	260758840	NCQDYKRBKZCCDM-LJQANCHMSA-N	545.608	3.722	0	40	KHAB	
CCOc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(Br)cc2)cc1	260901781	NZWVICAYNQLECL-NRFANRHFSA-N	561.454	3.999	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OC)c4OC)c(=O)n32)c1	408780697	IJCCEUQQQPVWQC-FCYPAOMHSA-N	541.629	3.900	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C\c3ccccc3OCC)c2=O)=N1	408926543	URWXNXDWAJPFHE-PBMMVTTKSA-N	506.624	3.986	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1cccc(Br)c1	409023416	VXNQGBZMBSNOEM-UHFFFAOYSA-N	508.438	3.916	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409046837	KWRYHMPMUWFPCO-RLFCKUQXSA-N	631.103	3.507	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C3\C(=O)Nc4ccc(Br)cc43)c2=O)=N1	409117488	OVGPCZDHFDGRNG-MBDQKHHZSA-N	582.476	3.672	0	40	KHAB	
CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(N)=O)cc3)C2=O)ccc1Cl	409197796	PBMBFVNCGOEXSG-JAIQZWGSSA-N	546.001	3.836	0	40	KHAB	
CCc1nccn1CCCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3)C2)cc1OC	585286716	HYPKSWRYATUYTP-JDXGNMNLSA-N	523.674	3.917	0	40	KHAB	
COC(=O)c1sccc1S(=O)(=O)N1CCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21	643551054	QPZFDBZSOSWKKH-QUCCMNQESA-N	506.646	3.781	0	40	KHAB	
CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(C3CCCCC3)cc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643578991	MPHYKQZLBAYUGZ-ACHIHNKUSA-N	640.781	3.996	0	40	KHAB	
COc1ccc(NC(=O)CN(C(=O)Cn2nnc3ccccc32)[C@@H](c2cccnc2)c2ccc3c(c2)OCO3)c(OC)c1	1418888	FLZCYVQEYYTKDX-WJOKGBTCSA-N	580.601	3.829	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)(C)C)cc1	1780540	IMXNYBRAKQLBOP-LWUPDDLQSA-N	534.634	3.640	0	40	KHAB	
COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@@H]1C(=O)Nc1ccc(Br)cc1Cl	2096435	PNYXDELSVXODEJ-JLTOFOAXSA-N	509.740	3.918	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1	2314353	RRFNZCKPSLNIEK-LWUPDDLQSA-N	546.576	3.984	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F	6076975	FWFCYHSGCDNQGC-VWLOTQADSA-N	519.556	3.950	0	40	KHAB	
CC(C)CCNC(=O)CN(Cc1ccc(F)cc1)C(=O)c1snc(C(=O)NC2CCCCC2)c1N	6133956	CLLUOBCIFIHRQH-UHFFFAOYSA-N	503.644	3.732	0	40	KHAB	
CN(C)CCCn1c(SCC(=O)Nc2cccc(I)c2)nnc1-c1ccncc1	6878658	TXVZTDKLVDJYKL-UHFFFAOYSA-N	522.416	3.627	0	40	KHAB	
COC(=O)c1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(=O)(=O)N(C)C)cc2)cc1	6878702	ILANKWSFMWZHQD-SSEXGKCCSA-N	632.743	3.692	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccc(OC)cc2)CC1	8691510	DGMIJDLSAQUHAL-PGMHBOJBSA-N	516.392	3.529	0	40	KHAB	
CC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1C	8692790	CCJFXCZALRJYHZ-MRXNPFEDSA-N	510.012	3.846	0	40	KHAB	
COc1ccc(-n2nc(C(=O)N3CCOCC3)/c(=N/C(=O)c3nnn(-c4ccc(F)cc4)c3-c3ccccc3)s2)cc1	8770689	HZYUSSIEKUBUPL-PNOGMODKSA-N	585.621	3.543	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@@H](C(=O)NCc2ccccc2)c2cccs2)c1N	12705894	SDXJMKDBKHEBKP-HXUWFJFHSA-N	509.588	3.729	0	40	KHAB	
COc1ccc(C(=O)Nc2ccc3c(c2)nc(CCCNC(=O)[C@@H]2COc4ccccc4O2)n3C)cc1	13691276	STFLMAKSUXOHND-VWLOTQADSA-N	500.555	3.723	0	40	KHAB	
Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1	19940565	AILBSUHZVLFQKK-MHZLTWQESA-N	527.629	3.574	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4F)CC3)cc2c1	19940646	OYKUXVSKJJYQHA-HHHXNRCGSA-N	525.588	3.622	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(C)c3C)S(C)(=O)=O)cc2)cc1	20060999	QHQYRJIXLUKDKK-UHFFFAOYSA-N	517.629	3.518	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@@H](C)N2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2c1CC[C@H](C)C2	22920992	FDNJXZBLQQCJPX-ZWKOTPCHSA-N	513.660	3.923	0	40	KHAB	
CCOC(=O)[C@@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1	33005289	MGGNBPONYFTATK-OAHLLOKOSA-N	510.962	3.561	0	40	KHAB	
CC[C@@H](C)c1ccc(O[C@H]2O[C@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@@H](O[C@@H](C)C(=O)O)[C@H]2NC(C)=O)cc1	35057072	WODZXGDTHGVULD-CUBNKPCPSA-N	513.587	3.781	0	40	KHAB	
O=C(NCc1ccccc1-n1ccnc1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	38755771	BHJQTJMSAKGBTF-DEOSSOPVSA-N	508.987	3.798	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1	38755812	XPLYDJDOLUCIJG-UHFFFAOYSA-N	515.613	3.732	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59852171	JAOLLTBRGQQRRJ-UHFFFAOYSA-N	564.085	3.621	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc(F)cc1	59882327	PSFRTINRSNNUMY-UHFFFAOYSA-N	556.435	3.794	0	40	KHAB	
CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1)OCO2	100336776	QZWXORRJFLHKSF-ONOMSOESSA-N	573.581	3.571	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1ccc(-n2cnnn2)c(OC)c1	100356478	DSFQFXGMABJKGM-NDEPHWFRSA-N	583.653	3.504	0	40	KHAB	
COc1ccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)N[C@@H]3CCCC[C@@H]3C)cc2)cc1	100407852	DLYFREIJEXJINX-RXFWQSSRSA-N	575.709	3.975	0	40	KHAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cc(Br)ccc21	100872534	ITBVBSZVZHKTRU-PHLKBOCDSA-N	568.515	3.651	0	40	KHAB	
CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cc(OC)ccc21	101061368	UMMVURRIDJCRAN-JBKGGCNYSA-N	503.646	3.660	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1	101109340	MKLPAYLHDZRLPE-GURVGDRESA-N	534.572	3.569	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	101393075	ILIWLGIVKAWZIS-OVDFTCDZSA-N	533.588	3.602	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c1	102994872	KQBMVRJWGFHGQI-UHFFFAOYSA-N	535.619	3.918	0	40	KHAB	
COc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)cc1S(=O)(=O)N1CCCCC1	103027264	FGIYBRSPBZTFDG-XMMPIXPASA-N	587.695	3.763	0	40	KHAB	
O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5c(F)cccc5Cl)c4n3)CC2)cc1	150369386	KMBAHFQDHYINQB-UHFFFAOYSA-N	650.158	3.557	0	40	KHAB	
COc1ccc(CCNC(=O)CCn2c(SCC(=O)N3CCN(c4ccccc4OC)CC3)nc3ccccc3c2=O)cc1OC	150425198	LWMPTZKKLMUEIH-UHFFFAOYSA-N	645.782	3.612	0	40	KHAB	
CCOC(=O)C1=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(OCC)cc1	150468610	FGNRYHOADYZFNG-VRDDCFLCSA-N	632.760	3.606	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222410542	DFGHWUWSIBTBSN-QHCPKHFHSA-N	537.682	3.979	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222668716	KCHUOVZFZMZKRU-DEOSSOPVSA-N	588.524	3.610	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223156237	QRLAYOIRNZDAPO-AREMUKBSSA-N	525.646	3.676	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223196546	WGVIFJNZSFUIED-AREMUKBSSA-N	525.646	3.676	0	40	KHAB	
CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223324811	PPKSROMEOPKROV-MUUNZHRXSA-N	519.667	3.966	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	223423282	ARVNXSQLCIDTBZ-DEOSSOPVSA-N	527.618	3.583	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223752394	STZGCPYLNAUBIA-IBGZPJMESA-N	521.630	3.987	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224010122	UAUREBPQNANOTD-HSZRJFAPSA-N	615.534	3.790	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	224875683	WRFMZXIWEIAKRT-OAQYLSRUSA-N	505.656	3.932	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225371410	PAFVSRRXCHFVKA-SANMLTNESA-N	546.709	3.737	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cc4noc(C(C)C)n4)cc3)CC2)cc1OC	226046583	JWOMSGWOKLKCJV-UHFFFAOYSA-N	528.631	3.840	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1)[C@H](C)C(=O)NCC(C)C	260863354	BUKBJGKSIBXHMD-JOCHJYFZSA-N	509.672	3.958	0	40	KHAB	
O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NC[C@H]1COc2ccccc2O1	260912947	ZAKPWTJBPBOQPE-IBGZPJMESA-N	506.502	3.857	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	260931983	XCAZTTLFJZMWFC-OALUTQOASA-N	509.619	3.843	0	40	KHAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)N(c1ccccc1)S(C)(=O)=O	408544544	HNPOMDBNDBCKIK-INIZCTEOSA-N	508.021	3.934	0	40	KHAB	
COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)c(Cl)c2)cc2cc(Br)ccc21	408583452	ZUHHJAPGFSDUOH-UHFFFAOYSA-N	521.799	3.841	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1	408600672	BVZRCCMPYSTBLB-SFHVURJKSA-N	513.582	3.756	0	40	KHAB	
O=C(NCc1ccc2c(c1)OCO2)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl	408611520	XICJNEMUITWPFY-IBGZPJMESA-N	507.395	3.928	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408636166	UVZNZOOLVYAJRN-UHFFFAOYSA-N	584.094	3.539	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3OC)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	408847456	MUJWBTQOQBIPKW-NLZIUFDSSA-N	552.649	3.611	0	40	KHAB	
COC(=O)C(=Cc1cc(Br)cc(Br)c1OS(=O)(=O)c1ccccc1)C(=O)OC	409075657	SSIQUFKXAWZIBY-UHFFFAOYSA-N	534.178	3.709	0	40	KHAB	
Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CN(C(=O)COc3ccc(Cl)cc3)CCO2)ccc1Cl	585282779	AOYCZXNQKYIFFZ-SANMLTNESA-N	537.440	3.606	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2162742	HTROSEDEIVLMAZ-KLKBWYFJSA-N	540.597	3.673	0	40	KHAB	
COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)c2)cn1	3219981	VKHLYKQCTAQWGI-UHFFFAOYSA-N	542.017	3.619	0	40	KHAB	
COc1ccc(-c2csc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)n2)cc1OC	3420231	NSKGFSMWJHDCQQ-UHFFFAOYSA-N	516.645	3.930	0	40	KHAB	
CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2ccc(S(N)(=O)=O)cc2)cc1	6500750	SIDWKGOYPFOOAJ-RUZDIDTESA-N	566.705	3.696	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(OC)c(OC)c2)cc1	6600949	XEMSRWDRFCHPCP-QFIPXVFZSA-N	555.657	3.543	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1	6601448	OTIWMCFNNXUPOS-YKSBVNFPSA-N	551.669	3.523	0	40	KHAB	
O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H](c1csnn1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2C1=O	8695973	JMCIBRLPAFHHAL-MUUNZHRXSA-N	614.659	3.519	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O	9128847	LWKNIXVXJVKAJC-HJNYFJLDSA-N	515.651	3.562	0	40	KHAB	
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(OC(F)F)cc3)C2=O)cc1	12623857	CFHITMNSFPTLNN-UHFFFAOYSA-N	511.481	3.739	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(C)=O)cc1	13023535	GUKHBNPLOZRXCA-AREMUKBSSA-N	513.602	3.864	0	40	KHAB	
Cc1cccc2cc(CN(CCCN3CCOCC3)C3(c4nnnn4C4CCCC4)CCCC3)c(=O)[nH]c12	13501235	CQFITGLVDZROEP-UHFFFAOYSA-N	519.694	3.932	0	40	KHAB	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	15959555	UTUGTZSBUFKCBH-HNFJUSDZSA-N	515.997	3.560	0	40	KHAB	biogenic
CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(=O)(=O)c1ccc(C)cc1	19855889	DDZSHSXTICJDGV-UHFFFAOYSA-N	521.639	3.864	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1	19856032	NZIGNJUFARGWKM-UHFFFAOYSA-N	501.992	3.550	0	40	KHAB	
Cc1ccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1	19941288	ZVFPPWHTFYOSNN-HSVJZKSBSA-N	501.624	3.692	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1C	22247283	HEIXOKLFOBPKMB-SANMLTNESA-N	521.683	3.859	0	40	KHAB	
O=C(CCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2cc3c(cc2c1=O)OCO3)N1CCN(c2ccccc2)CC1	33357882	PDPGDWOEMZPQRA-UHFFFAOYSA-N	631.114	3.818	0	40	KHAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)S(C)(=O)=O)c1	59883020	ZTYQVPKIWZPJBD-UHFFFAOYSA-N	524.020	3.554	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCC(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	96222125	ORTKCWFJADPONZ-JTSKRJEESA-N	525.646	3.826	0	40	KHAB	biogenic
Cn1cc(-c2cc(C(F)(F)F)nc(N3CCN(CC(=O)Nc4nn(Cc5ccccc5)cc4Cl)CC3)n2)cn1	97948258	KQWIHVXZPNFVPI-UHFFFAOYSA-N	559.984	3.555	0	40	KHAB	
O=C(CCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2ccccc2c1=O)NCc1ccco1	98049382	WWTUJWLGJCNPAC-UHFFFAOYSA-N	545.665	3.527	0	40	KHAB	
CC(C)(C)NC(=O)[C@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@]3(C)C=C[C@@]12O3	100430992	QUSLPIAADKCCHA-QAYUVXTJSA-N	514.066	3.744	0	40	KHAB	
CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(F)ccc3n2CC(=O)OC)cc1	100876501	ZKJHDILVGNZBPS-BZZOAKBMSA-N	507.609	3.567	0	40	KHAB	
CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1	103005525	XLELROSNAHOFSV-OAQYLSRUSA-N	544.699	3.752	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	103881721	ZSRMPHKMERUSLI-XQJRBFNUSA-N	531.403	3.709	0	40	KHAB	
CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@H](CC(=O)O)C(=O)O	150642778	GQCJWFPDXATUKS-NYKJAZORSA-N	747.876	3.771	0	40	KHAB	endogenous,in-man
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222628639	PHLHPOZESWHEOG-MRXNPFEDSA-N	517.545	3.554	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222844209	WTOOGLGNFCZJJV-QHCPKHFHSA-N	521.655	3.713	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223037805	TXEZOKTZVOKWBT-SFHVURJKSA-N	524.083	3.755	0	40	KHAB	
O=C(NCc1ccc2c(c1)OCO2)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223295791	AYWXLDBUSLQARL-UMSFTDKQSA-N	657.745	3.902	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC(C)C)s2)c2ccccc2OC)cc1	223332949	VWOYYZYKKGWPIZ-UHFFFAOYSA-N	508.647	3.890	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223718943	DWTLXWRTYLGEQH-QHCPKHFHSA-N	533.691	3.502	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	224056938	UNRBCNRYVKBNCA-NRFANRHFSA-N	511.619	3.617	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224511657	GJZYCMUDKVSCKH-QHCPKHFHSA-N	531.719	3.864	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224615238	YKKLFCHIVAMKCX-AREMUKBSSA-N	583.682	3.778	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224791437	RJNKSPULNNEWRV-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224951580	QHXKCTJXJHFWAL-DEOSSOPVSA-N	501.693	3.692	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	225003669	JTVYTVSSWKCSSD-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225059465	UTMUGRSGRKUVCW-QHCPKHFHSA-N	565.692	3.639	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225345667	SNHCORUYDZHIFM-DSNGMDLFSA-N	509.647	3.593	0	40	KHAB	
Cc1ccccc1-c1noc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)n1	225595934	GIOZJFWGHZRXOY-UHFFFAOYSA-N	504.981	3.623	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1	226009783	TXNYVDUWHWVGSB-UHFFFAOYSA-N	542.654	3.613	0	40	KHAB	
Cc1ccc(CN(CC(=O)Nc2ccc(CC(N)=O)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1	226033942	AKLDZSSWISFJKC-UHFFFAOYSA-N	530.444	3.615	0	40	KHAB	
O=C(Nc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1	245333831	AXRWVEQNHQPOTR-PLDKQZAASA-N	519.557	3.562	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	260933294	BTZFDESWGKIQDW-HHHXNRCGSA-N	577.703	3.880	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	261015103	VATPIGKHCMZQFF-FGZHOGPDSA-N	547.718	3.972	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1OC	408619585	JMDHJPWRTUXXTG-UHFFFAOYSA-N	551.709	3.903	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408684606	PFRFTZKQMWEBFY-HCXPYDJZSA-N	552.583	3.627	0	40	KHAB	
COc1cc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCCn1cccn1	585278805	AEMOMAUQDKJRDZ-AREMUKBSSA-N	502.011	3.657	0	40	KHAB	
Cc1oncc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1	643574298	OJQXMQLILHMJLL-UHFFFAOYSA-N	503.603	3.943	0	40	KHAB	
CN1C(=O)C[C@@H](C(=O)NCCOc2ccccc2)NC(=O)c2ccccc2OCCCCCCNC(=O)[C@@H]1Cc1ccccc1	1615154049	FAERFXKKIOHQJY-KYJUHHDHSA-N	614.743	3.509	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NC2CCCC2)NC(=O)c2ccccc2OCCCCCCN(C)C(=O)[C@H](Cc2ccccc2)NC1=O	1615154525	FWANTPTXDOTCPZ-CPCREDONSA-N	675.871	3.904	0	40	KHAB	
CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCc3ccnn3C)Cc3ccccc31)N2Cc1cccnc1	2037942808	FQFPOBUNMRANML-SXOMAYOGSA-N	500.647	3.566	0	40	KHAB	
C[C@@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O	2134702	NACMXIVJYCAUIP-XUSGNXJCSA-N	510.930	3.701	0	40	KHAB	biogenic
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(F)cc2)c1	6134477	FMKBBAAMLMDYNJ-QFIPXVFZSA-N	543.621	3.531	0	40	KHAB	
CCOC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc1)n2C	6156675	NFXSOEWISXSRDB-UPCARPLXSA-N	501.630	3.578	0	40	KHAB	
CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cc(Br)ccc2OC)c1	9933671	HRZFTXLOJXXKQL-UHFFFAOYSA-N	504.381	3.555	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccncc2)c(OC)c1	13031158	XZNCGUCVOYGHEU-MHZLTWQESA-N	516.602	3.780	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2cc(C)ccc2C)CC1	20080918	YFGLUKHBRLNPDC-SANMLTNESA-N	529.645	3.917	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2NCCCN2CCCC2=O)cc1	20869201	BMHWEZZSLJHALH-UHFFFAOYSA-N	519.670	3.542	0	40	KHAB	
C[C@@H]1CN(Cn2nc(-c3cccc(S(=O)(=O)N(C)C)c3)n(-c3ccc(F)cc3)c2=S)C[C@@H](C)O1	25435841	KUXIOTMBJNZMSO-IAGOWNOFSA-N	505.641	3.526	0	40	KHAB	
COc1c(C(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc2ccccc2c1Br	59331957	XGKUFZYUCTVVNY-UHFFFAOYSA-N	518.433	3.945	0	40	KHAB	
Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)ccc12	71788405	FUEOJGPMXYDCQT-SVBPBHIXSA-N	613.671	3.511	0	40	KHAB	
CN1CCN(C(=O)C[C@@H](c2cccc(O)c2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1	96114965	OFWSQTIKUYYJOW-NRFANRHFSA-N	500.551	3.873	0	40	KHAB	biogenic
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCC)=C(C)N=3)cc1	97959590	MGEZGEJFLUYTEJ-PBMMVTTKSA-N	536.650	3.994	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2F)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1N	100284608	ICTRIJPMEIIXKK-QFIPXVFZSA-N	521.549	3.807	0	40	KHAB	
COc1ccc(CN(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)cc1	100380364	QUBSTGLYENCQEQ-UHFFFAOYSA-N	557.694	3.746	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1	103034284	XWJLVSLHKJWBCS-KDURUIRLSA-N	589.692	3.555	0	40	KHAB	
CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)C1	103090792	PURZOUACTQQBQK-HRFSGMKKSA-N	528.627	3.843	0	40	KHAB	
O=C(COC(=O)CCc1nc2ccccc2n1-c1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	103125214	OXINQRWIXNUGLF-UHFFFAOYSA-N	583.066	3.814	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222509083	RXCUJBBLWNXWBH-CYBMUJFWSA-N	540.391	3.942	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222550588	MUZKXQKSKAOQGO-QFQXNSOFSA-N	547.718	3.972	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222699085	RAVAPJUDQAIJCH-MRXNPFEDSA-N	500.448	3.540	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222887316	VYZQGYPIIUWVQK-IBGZPJMESA-N	503.640	3.533	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](CC)C(=O)NC)S(C)(=O)=O	223298228	OTYPCVSMMOPYKA-FQEVSTJZSA-N	514.475	3.875	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	223552960	VQUDFYBLIRLYDB-QHCPKHFHSA-N	501.693	3.917	0	40	KHAB	
COc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1	224201010	TUFUGKLFNYNCPW-UHFFFAOYSA-N	501.432	3.739	0	40	KHAB	
O=c1sc2cc(S(=O)(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2n1Cc1ccc(Cl)cc1	224351542	XPSZZLOLQUQJDG-UHFFFAOYSA-N	608.163	3.907	0	40	KHAB	
O=C(COc1ccc(Br)cc1Cl)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224391335	ABNCLPXFYGGEAW-UHFFFAOYSA-N	531.856	3.851	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224711991	ICWIBLBNIOGLIR-SFHVURJKSA-N	536.492	3.691	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	224990901	BIINGKHOIKYNTM-FQEVSTJZSA-N	511.644	3.558	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225657713	HJIMFUMUJWXEEE-XUZZJYLKSA-N	534.698	3.777	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225726330	MVLVVDSIWSYPBD-HXUWFJFHSA-N	610.571	3.956	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1	260775396	HKACMKUMDNITEK-JOCHJYFZSA-N	529.703	3.962	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260865905	CUKPOBBNMRIHIN-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
O=C(CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O)Nc1ccccc1C(=O)O	408673452	SFSSROYFZBGLSS-XDJZYPBNSA-N	531.362	3.722	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@H]1c1ccc(F)cc1	408786289	OKGKJGLBFRDUIO-VZZQTLFRSA-N	690.272	3.852	0	40	KHAB	
CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(OC)c(O)c(Br)c2Br)C1=O	409009541	AWHIGQASOHUSTR-FSEMZKDTSA-N	509.172	3.914	0	40	KHAB	
CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n21	409015887	PGJLCQNOXNNLCI-MKWGYRPRSA-N	561.660	3.704	0	40	KHAB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(Br)c(OC)cc3OC)c(=O)n21	409018326	UMYNNZIFQUUNPW-KMBIYUNPSA-N	631.545	3.993	0	40	KHAB	
CCc1nccn1CCCOc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)c(C)c3)C2)ccc1OC	585281534	KWYJWFZEZAVHKM-YTMVLYRLSA-N	527.637	3.747	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2c(-c3ccncc3)noc2C)Cc2ccccc21	643554888	PLZMIKSDLAHVMN-UHFFFAOYSA-N	505.619	3.781	0	40	KHAB	
O=C1N[C@H]2CCN(C(=O)Cc3noc4ccccc34)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037957012	HAMOCHNQCAAKMQ-MAARLIENSA-N	570.690	3.578	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccc(OCC)cc1	2164130	VXILTBNWOXANHA-WLJFKGHSSA-N	543.439	3.665	0	40	KHAB	
CN(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCc4ccccc4)C(=O)N23)cc1	2968134	KXRUYZUYXYJQFC-XMMPIXPASA-N	540.649	3.790	0	40	KHAB	
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C)c1	3240372	LUSHGAVMDRKMJA-UHFFFAOYSA-N	516.597	3.638	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccco2)cc1	6074662	VCQAFCXLJBXLNS-HSZRJFAPSA-N	506.538	3.770	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccc2ncccc2c1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N	6075020	URPIONHHXQLIMU-QFIPXVFZSA-N	534.617	3.810	0	40	KHAB	
COc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2c1	6282907	JWGFAOFOBQCLCB-RPLLCQBOSA-N	514.630	3.746	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(OC)c(OC)c2)cc1	6973707	GEPWJTOOXOBSDB-XMMPIXPASA-N	567.668	3.687	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	8451778	ORICOPRAVTZIOG-WWFXOLRUSA-N	664.534	3.856	0	40	KHAB	
CC(C)C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C(=O)O)C(C)C	8791353	YPFWGPLAAOKCQT-VXKWHMMOSA-N	517.667	3.712	0	40	KHAB	biogenic
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1	12474330	OSVQDIYJKCHWOR-QHCPKHFHSA-N	515.595	3.543	0	40	KHAB	
CCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nnc(Nc3ccccc3)s2)c(=O)[nH]c1=O	12529028	WYQUUPMVCMIHDB-UHFFFAOYSA-N	517.681	3.685	0	40	KHAB	
COc1ccc2c(CC(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCCCCC4)c3)coc2c1	16043685	LEYOKMABKOLMGH-UHFFFAOYSA-N	500.573	3.731	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	20061237	ZDHZDILBSBWZJF-UHFFFAOYSA-N	527.618	3.695	0	40	KHAB	
C[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1	22361609	VCVNDQCOCSZANY-QGZVFWFLSA-N	507.033	3.816	0	40	KHAB	
COc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2ccc(Cl)cc2)cc1	97958272	NCTAXVOPMXHKSV-UHFFFAOYSA-N	530.031	3.975	0	40	KHAB	
CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2	97982533	GFOYWGGSNAOEIY-UHFFFAOYSA-N	568.398	3.555	0	40	KHAB	
Cc1ccc(-c2nn(CC(=O)Nc3ccc(OC(F)(F)F)cc3)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCOCC1	98005066	RGUCLBFWHLQWRV-UHFFFAOYSA-N	602.591	3.930	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc(S(=O)(=O)Cc2ccc(F)cc2)ncc1Cl	98047889	XGJDBBJNWBJTLQ-UHFFFAOYSA-N	553.037	3.670	0	40	KHAB	
CCCOc1ccccc1[C@H]1C(C(=O)OCC)=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(N)=O)cc3)c(=O)n21	100299118	XIUNKPXRIZDHFV-KECXRQEKSA-N	597.693	3.589	0	40	KHAB	
CCOc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)ccc1O	100336188	XEGCSRGTAVNGLM-DWACAAAGSA-N	547.587	3.744	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ncnc5sc6c(c45)CCCC6)CC3)cc2)CC1	100340059	SAJAXJRBDQFIRX-UHFFFAOYSA-N	539.727	3.953	0	40	KHAB	
CCOc1ccc(-n2c(CNC(=O)c3cccc(OC)c3)nnc2SCC(=O)Nc2nccs2)cc1	100840334	FDCNZWCKRLOHAY-UHFFFAOYSA-N	524.628	3.792	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)c1	101391428	FWQJHPJFHQXZDV-XZSHTLEFSA-N	520.589	3.961	0	40	KHAB	
Cc1c(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)c2ccccc2n1CC(=O)Nc1ccc2c(c1)OCO2	106763386	QIUXYQSFRPRUMR-CFRMEGHHSA-N	546.605	3.976	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	222947068	HKLDKZDHDZZKAP-SANMLTNESA-N	541.645	3.973	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	223412392	IFFULASLLHYSRU-JOCHJYFZSA-N	524.083	3.757	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223821428	PYZDALUUMCILPG-SFHVURJKSA-N	539.073	3.568	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	223883124	XVLBNDIAGVKOMJ-FQEVSTJZSA-N	521.655	3.714	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223970553	VBSOBMBAOKCPRY-MRXNPFEDSA-N	544.899	3.667	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	224586594	KRAJSFWDCIQMFO-NDEPHWFRSA-N	551.709	3.936	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225025954	ZTIMFJYYEANHLI-RTBURBONSA-N	538.508	3.856	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225408268	UIIHVDVPKGQLLE-QFIPXVFZSA-N	528.046	3.587	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1	225791393	YRMHDVSJSULMAA-UHFFFAOYSA-N	610.135	3.595	0	40	KHAB	
Cc1ccc(-c2ccc([C@@H]3c4sc(=O)[nH]c4S[C@H]4[C@H]3[C@H]3C[C@H]4[C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]34)o2)cc1	248112848	TXDZFIAFLUWLRK-NGDPCPQLSA-N	536.631	3.953	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(OC)c(OC)cc3Br)c(=O)n2[C@H]1c1ccccc1OC	254302291	BWHCUOALWUJGGK-QHCPKHFHSA-N	573.465	3.587	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260765538	FKEASGPEFKGFAT-OAQYLSRUSA-N	515.676	3.636	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260921964	GRKRSXIVNHHWAI-MOPGFXCFSA-N	524.083	3.837	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	260959652	KWUYORADMWOKOT-UXHICEINSA-N	521.655	3.713	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260978449	NTWMZYAQYPJFCV-IRXDYDNUSA-N	572.511	3.863	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)c(OC)c1	408668143	UWOIPQUEMXAVON-CYBMUJFWSA-N	525.783	3.963	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC	408975328	AHCUNERJHOQPLD-QYIOYSLNSA-N	643.718	3.842	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1I	409019399	RZVZBOXXUBXQPZ-VCHYOVAHSA-N	689.244	3.678	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409041220	ZVFPOIHSTSNOBP-KEQCBNTKSA-N	550.633	3.519	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc4c(c3)OCO4)c2=O)=N1	409041803	JXIORAICCNNXCJ-SEXPAEGTSA-N	541.025	3.969	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409104979	LSFQBOMPGKACRR-WALVNQSHSA-N	512.635	3.660	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c2=O)=N1	409117721	MHJQCWZQFGLDJD-UGUGFTGJSA-N	527.005	3.850	0	40	KHAB	
CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1cccc2ccccc12)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O	409178405	HIJHLMXDNLNLCQ-NRFANRHFSA-N	548.400	3.972	0	40	KHAB	
C[C@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCCCCNC1=O	574978222	YHVHQZYJGWGAKN-JUZHSULESA-N	779.983	3.707	0	40	KHAB	
COc1ccccc1CC(=O)N1CCCC[C@H]2CN(c3ncc(C(=O)O)c(CCc4ccc(OCCCN)cc4)n3)C[C@H]21	585266060	CHUAJUNBMFXPGT-ABYGYWHVSA-N	587.721	3.756	0	40	KHAB	
CCc1nccn1CCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)cc1OC	585281047	DNUFKNLMTQXROQ-BDYUSTAISA-N	516.038	3.563	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cn3c(=O)oc4ccccc43)CCO2)C1=O	643556193	HNYZXAAPKQJVQP-PMERELPUSA-N	535.641	3.626	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)N(C)CCOc2ccccc2F)NC(=O)c2ccccc2OC[C@H](CC(C)C)N(C)C1=O	643578848	JKVKQBCXWHFBAG-YGPDHOBYSA-N	612.743	3.648	0	40	KHAB	
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H]([C@@H](OC(=O)c3ccccc3)[C@@]34OC(=O)O[C@@H]3[C@@H](OC(=O)[C@@H](O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C4(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	1529031561	BWKDAMBGCPRVPI-DPGASLDXSA-N	871.930	3.657	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1cccs1	707224	NWCATMGOOWODBY-DPWKNNTCSA-N	596.468	3.569	0	40	KHAB	
Cc1nn2c(C(=O)NCCc3ccccc3)c(C(=O)Nc3cc(Cl)cc(Cl)c3)sc2nc1=O	957738	NMXWOTJLMWEZPB-UHFFFAOYSA-N	502.383	3.991	0	40	KHAB	
O=C(CSc1nc2ccccc2c(=O)n1NC(=O)CCc1c[nH]c2ccccc12)NCc1ccccc1	2971529	VIWVFZUNPVQIIC-UHFFFAOYSA-N	511.607	3.989	0	40	KHAB	
COc1ccc(NC(=O)[C@@H](C)N(Cc2ccccc2C)C(=O)CN2C(=O)C(=O)c3ccccc32)c(OC)c1	3766545	XIKLRVCFVMYUHA-LJQANCHMSA-N	515.566	3.598	0	40	KHAB	
O=S(=O)(N[C@@H]1CCCS1(=O)=O)c1ccc(-c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	4113351	PPBWJQATJZHSOP-QFIPXVFZSA-N	526.057	3.653	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c2ccc3c(c2)OCCO3)cc1OC	6074834	SJSAVPMSXVSCHQ-NDEPHWFRSA-N	604.639	3.957	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(O)cc3)n2)o1	6281253	UMWJVYNNTZLVOW-UFHPHHKVSA-N	567.606	3.565	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1	6601715	OXPWKMVRQQLGDA-ZJSXRUAMSA-N	551.669	3.523	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1cccc(OC)c1	8439019	HOBLHYGJUOLMIX-CVMWMZFYSA-N	512.587	3.650	0	40	KHAB	
COc1ccc(N(C[C@H](O)COc2ccc(N(C)C(C)=O)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	8754483	HVTBKXTXSXIJEH-QFIPXVFZSA-N	519.019	3.967	0	40	KHAB	
CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21	12071447	PDHHJFANBZMFBC-UHFFFAOYSA-N	500.386	3.922	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N(C)CC(=O)Nc1ccccc1Cl	13018829	NOIMLFJDHBBZHO-SBUREZEXSA-N	503.983	3.621	0	40	KHAB	
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C	15912485	NCZRJWLRFREIKR-UHFFFAOYSA-N	523.721	3.960	0	40	KHAB	
Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	15969144	IFSPPVVNRZZSCT-HNFJUSDZSA-N	515.997	3.560	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccc(Cl)cc1	16157413	WBMRXMSSIYPFME-ZAFGODJCSA-N	517.390	3.834	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N(Cc1ccco1)Cc1cccs1	19973287	OLKHCBDTNOQRNZ-QHCPKHFHSA-N	506.588	3.616	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C/c3cccc(OC)c3OC)c2=O)=N1	22847109	DRIDLAOTUBORHB-GOOXQAOHSA-N	522.623	3.604	0	40	KHAB	
CCOC(=O)C1=C(CSc2nnc(COc3ccccc3Cl)n2C)NC(=O)N[C@@H]1c1ccc(C)o1	24928142	INKJTTIVQUWSIP-HXUWFJFHSA-N	517.995	3.912	0	40	KHAB	
Cc1cccc2nc(CSC3=Nc4ccccc4C4=N[C@@H](CC(=O)NCc5cccs5)C(=O)N34)cc(=O)n12	33356286	VAYIQPOJAZIXQE-NRFANRHFSA-N	542.646	3.663	0	40	KHAB	
COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)NCCN4CCOCC4)C(=O)N32)cc1	38140001	TYNNXAMDNHTMLY-MFMCTBQISA-N	579.657	3.721	0	40	KHAB	biogenic
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)c(OC)c1	38145733	SMCAVNAPISGMJQ-QFIPXVFZSA-N	541.630	3.580	0	40	KHAB	
O=C(NCc1ccccc1-n1ccnc1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	38755773	BHJQTJMSAKGBTF-XMMPIXPASA-N	508.987	3.798	0	40	KHAB	
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59837743	AEMWDGSLJHRPBA-UHFFFAOYSA-N	559.685	3.508	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1	60028564	LZTBEGIUHZIOJW-UHFFFAOYSA-N	543.667	3.698	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1	60028782	RCKBEVSOWINJEQ-UHFFFAOYSA-N	549.074	3.716	0	40	KHAB	
COC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]5CC[C@H]4[C@]1(C)[C@H]3O	85530104	LAOCOVISLMUJNC-MUEDCPCOSA-N	634.851	3.776	0	40	KHAB	biogenic,in-vitro
CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@]23C=C[C@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5	96316362	RQZDWSUDRWEDPG-NZHGTKCDSA-N	671.835	3.737	0	40	KHAB	biogenic,in-vitro
CCc1cc(C(=O)OC)c(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2CCCN2CCOCC2)s1	97948340	BEYXONGTXAJYFQ-UHFFFAOYSA-N	564.755	3.938	0	40	KHAB	
COCCNC(=O)[C@H](c1ccccc1F)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cccc2ccccc12	100410261	AJSNTNREAQPXNE-NDEPHWFRSA-N	549.624	3.794	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1	103134153	TXYVTJJTHCFWNL-UHFFFAOYSA-N	560.632	3.664	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	105497460	NOZBMEUIYVGVRL-MFUBYVTQSA-N	617.518	3.985	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)ccc2C)c1	215997050	PFJDXTVIJFAXHR-UHFFFAOYSA-N	537.623	3.947	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222677154	IDKARLNGQJQBGO-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	223052793	QOGZVAZBMYUUMW-MRXNPFEDSA-N	544.899	3.730	0	40	KHAB	
CCOCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223227552	GMZMHLBGVFFIMN-PMERELPUSA-N	595.762	3.640	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223253956	AQBNZQPYJCBRAG-HXUWFJFHSA-N	514.475	3.930	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1	223384248	ZCOPZMKUEKTHOO-WJOKGBTCSA-N	627.207	3.789	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223394455	TZDYYXQTOHSJHE-MHZLTWQESA-N	613.733	3.860	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223693626	MZOPMWGMTUMEMM-HSZRJFAPSA-N	501.693	3.834	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224001688	XHOXHXUUWUJDNO-YMOPEUHTSA-N	545.680	3.891	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224357512	VIQQJLXBEXGVPO-MHZLTWQESA-N	572.678	3.744	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(Cl)cc3)Oc3ccc(C)cc32)cc1	224516476	ULMBPKUYBHIIRW-DEOSSOPVSA-N	517.003	3.809	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224718153	XHHABTQAPWHJDZ-SFHVURJKSA-N	513.582	3.723	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224723203	RBOMTFOFHJAJPJ-SFHVURJKSA-N	583.524	3.677	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225604984	JYCHQMDVDNOGDK-XMMPIXPASA-N	532.037	3.631	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225628040	IQDJLMGMHTWNSS-AUSIDOKSSA-N	523.099	3.675	0	40	KHAB	
O=C(NS(=O)(=O)c1cccc(Br)c1)[C@@H]1OCC(=O)N(Cc2ccc(F)cc2)[C@@H]1c1ccccc1	257308370	TWMITVBTADFAFD-DHIUTWEWSA-N	547.402	3.562	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	260751234	BMEYYPSNIVSMOX-OAQYLSRUSA-N	515.676	3.636	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260827930	ZIXQTWXZUQUGGF-HXUWFJFHSA-N	543.686	3.530	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc(C)c3)c(I)c2)C1=O	408549487	UKKXWGWDKRCDMJ-RQZCQDPDSA-N	632.192	3.849	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(C)=O)c2)c2ccc(F)cc2)cc1OC	408627340	ZJZMOZZELMOMDJ-UHFFFAOYSA-N	501.536	3.635	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(Cl)ccc1Cl	408705428	FOTNNOKQMHOELI-UHFFFAOYSA-N	534.487	3.963	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)c2ccccc21	408950561	TWSVGWPPNNHXOS-CJIXEESDSA-N	594.089	3.896	0	40	KHAB	
COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1I	409010414	DTTPWTIMLKTQME-XSFVSMFZSA-N	563.417	3.685	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1cc(Br)ccc1OC	409023861	LAAUSEMDDRXCIL-YJPZCCCKSA-N	609.502	3.560	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(OC)ccc4OC)c(=O)n32)cc1	409030846	IDYZHNYNLCTFEE-XXMKCSCWSA-N	522.623	3.603	0	40	KHAB	
O=C(O[C@@H]1C(=O)N(c2ccccc2I)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	409300662	XZJQCESPWTZPAN-BGYRXZFFSA-N	541.297	3.616	0	40	KHAB	
O=C(O[C@H](C(=O)NCc1ccco1)[C@@H](OC(=O)c1ccccc1Cl)C(=O)O)c1ccccc1Cl	409384661	DLLQQSHZXHNJBU-RBUKOAKNSA-N	506.294	3.738	0	40	KHAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCc2ccccc2)CC(=O)N1	643559170	OUZQGSJFBMOLML-QHCPKHFHSA-N	500.039	3.845	0	40	KHAB	
C[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(C(=O)c3ccccc3Cn3ccnc3)CC2)C(=O)N1	643560728	DZZSYBKDFVOLAD-HSZRJFAPSA-N	543.668	3.651	0	40	KHAB	
COCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)cc1)CN2Cc1cnc(-c2ccc(OC)cc2)nc1	2037834423	BVBGZPITUVTCNN-ZONZVBGPSA-N	502.615	3.624	0	40	KHAB	
CC(C)[C@@H]1COc2ccccc2C(=O)NCC=CCC2(CCN(CC(=O)Nc3ccc(F)cc3)CC2)C(=O)N1	2037884990	OADGTQUWYVQDPR-VWLOTQADSA-N	536.648	3.756	0	40	KHAB	
Cc1ccsc1S(=O)(=O)N1CCC2(CC1)O[C@H](C(=O)Nc1ccc(Cl)cc1)Cn1ccnc12	2055794511	WPCNBHPVUFWNEI-SFHVURJKSA-N	507.037	3.624	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2ccccc2)cc1	890224	WOIHTOUKMQJZDP-UHFFFAOYSA-N	565.677	3.695	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc1O	906233	KDDRPEKHZNFGQD-NDEPHWFRSA-N	528.613	3.760	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)N3CCN(c4ccccc4OC)CC3)cc2c1	1382364	MCZXEBHXBWPKDR-HHHXNRCGSA-N	525.613	3.639	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	2189844	YUXSOOZNCQNJEV-SCRHHBKZSA-N	528.586	3.689	0	40	KHAB	
COc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)c1	6075181	XDOWMGIXIRJRLG-DEOSSOPVSA-N	517.565	3.572	0	40	KHAB	
O=c1nc([C@@H]2CCCN(S(=O)(=O)c3cccc4ccccc34)C2)[nH]c2c1nnn2Cc1ccccc1Cl	6161922	QKLAJNRZHNQUNF-LJQANCHMSA-N	535.029	3.938	0	40	KHAB	
COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1	6239796	ZCXPUKGEQDPHTE-UHFFFAOYSA-N	522.579	3.723	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)cc2)n1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1	6600045	BQYMSIUWNKHNAR-SANMLTNESA-N	538.624	3.543	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(OC)cc2)cc1	6600984	YOGRTHOBTXCCHU-VWLOTQADSA-N	559.648	3.936	0	40	KHAB	
CC(=O)OC[C@H]1O[C@H](SC2=N/C(=C\c3ccc(Cl)cc3)C(=O)N2c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8417230	DQQRUSSBHIGRAL-LTFCUCJMSA-N	645.086	3.900	0	40	KHAB	
COc1cc(C(=O)Oc2cccc([C@@H]3NC(=O)c4c(sc5c4CCN(C)C5)N3)c2)cc(OC)c1OC	8448851	QXDOJVPCXYSKSD-HSZRJFAPSA-N	509.584	3.835	0	40	KHAB	
COc1cc(C(=O)/N=c2\sn(-c3ccc(Cl)cc3)nc2C(=O)N2CCCC2)cc(OC)c1OC	8770696	QDLZJUDXFFNGHN-LVWGJNHUSA-N	502.980	3.590	0	40	KHAB	
COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)o2)c1	9412854	MPYJCAIRTZJQOL-UHFFFAOYSA-N	500.577	3.959	0	40	KHAB	
O=C1Nc2ccc(S(=O)(=O)NCCCCCCNS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)c3cccc1c23	11852750	FLRYAQUEAHDTTG-UHFFFAOYSA-N	578.672	3.942	0	40	KHAB	
Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2F)c1	12483393	XBRJUQHEEGCSAF-BTYSJIOQSA-N	529.616	3.987	0	40	KHAB	
C[C@H](Nc1cc(Cl)ccc1N1CCOCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	12548996	CLQAFGJDJJSSEJ-SFHVURJKSA-N	507.056	3.790	0	40	KHAB	
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1	12864491	FGSSTDCZYNMWGP-ACCUITESSA-N	521.586	3.648	0	40	KHAB	
COc1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	16228060	WGKBWRIAGOVYBY-UHFFFAOYSA-N	516.572	3.564	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)c1	19941577	NZSXBANYXXBRKF-KCWPFWIISA-N	513.646	3.530	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4F)CC3)cc2c1	19973333	YNHPLTDCSTZICA-XMMPIXPASA-N	505.598	3.719	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1	20060660	FYMVMZJABDXQFX-UHFFFAOYSA-N	507.461	3.826	0	40	KHAB	
Cc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)c1C	20761577	TWWURYBRSQIAGK-YSRRZRNESA-N	504.590	3.993	0	40	KHAB	biogenic
CC(=O)N1CCc2nc([C@H]3CCCCN3S(=O)(=O)c3ccc(F)c(C)c3)nc(OS(=O)(=O)c3ccc(F)c(C)c3)c2C1	59531205	QAKRYKCGTZGCLJ-AREMUKBSSA-N	620.700	3.960	0	40	KHAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1	59838621	UVMHMRSGTJXBCM-LJQANCHMSA-N	574.552	3.885	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	60028257	JMJFABDANJEWAO-UHFFFAOYSA-N	569.640	3.867	0	40	KHAB	
CS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)o2)c1	60263615	UUCFAFIWTTWBAW-UHFFFAOYSA-N	532.987	3.847	0	40	KHAB	
COc1ccc([C@H](CNC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)N(C)C)cc1	66129297	VTWBPEYZNDUMAX-MHZLTWQESA-N	557.116	3.892	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C3CCN(Cc4ccccc4)CC3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)o1	100277434	CMWUGCJKYCRMEZ-GRKNLSHJSA-N	615.710	3.910	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1	101108031	UVEMAROZZPMCTC-UOJGMACNSA-N	548.599	3.821	0	40	KHAB	
Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cc1S(=O)(=O)N1CCCCCC1	103049284	YTDNTOGXAYJBND-NHCUHLMSSA-N	549.715	3.610	0	40	KHAB	
CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl	103116350	JWCNONCNSMARQR-UHFFFAOYSA-N	531.856	3.751	0	40	KHAB	
CCOC(=O)CN1C(=O)S/C(=C/c2cc(OCC)c(O)c(Br)c2Br)C1=O	205692597	QDUOAFPUWAACFB-UXBLZVDNSA-N	509.172	3.915	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222654952	PRVFOVBZVISNED-MRXNPFEDSA-N	500.448	3.540	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	222918967	AKGSMBBFRIVVOP-HSZRJFAPSA-N	508.084	3.789	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223619426	BIQUMKIYYGUUNZ-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	223711263	NNGXCPCSYQUVEF-GOSISDBHSA-N	508.084	3.957	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224154589	MHHMJSBWRHCGPQ-IBGZPJMESA-N	527.609	3.969	0	40	KHAB	
COc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1	224198913	GUKDQOBGNOMYLI-UHFFFAOYSA-N	501.432	3.739	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224715875	GHBZUUMIKCZDIQ-QHCPKHFHSA-N	524.083	3.694	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	224939806	LZOCQCODRCBXNR-MHZLTWQESA-N	585.698	3.774	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)S(C)(=O)=O)c1	224955741	AEZDGGSUTPCTGI-UHFFFAOYSA-N	537.436	3.713	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	225221413	MTCQCKRSFDGQCX-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225392360	WHPDOUCTPUSKDX-QZTJIDSGSA-N	554.507	3.556	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225490931	IKWAPQRTMHWIJQ-QGZVFWFLSA-N	524.481	3.502	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225635268	GBTXQBBUDMFTJG-AVRDEDQJSA-N	534.078	3.987	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)[C@@H](Cc1ccccc1)C(=O)NCC(C)C	225754400	BYNHVLIWBVKEMP-MHZLTWQESA-N	579.719	3.902	0	40	KHAB	
O=C(O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccs3)c3sc(=O)[nH]c3S[C@H]12	245236538	UECRIQBKZVVKJB-GHQXJDJISA-N	504.655	3.616	0	40	KHAB	
O=C(NC1CCC(CC2CCC(NC(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)CC2)CC1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	247362462	FBWMFNAPIRDKSF-DMWWFMMISA-N	538.685	3.772	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	260766491	HEAMKBJBJUYHMU-HSZRJFAPSA-N	501.693	3.780	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC)S(=O)(=O)c1ccc(C)cc1	260858307	NHXULYMQLSFHEQ-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260993617	QKYZRUZSUYPFGR-CPJSRVTESA-N	515.676	3.686	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261006582	SSRAHZHNMPONCV-OFNKIYASSA-N	531.675	3.684	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1	408616981	DNRYTHQRZWOASE-UHFFFAOYSA-N	514.531	3.541	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1cccc(Cl)c1Cl	408630393	TUJUWGUTGSSZNC-UHFFFAOYSA-N	507.399	3.723	0	40	KHAB	
CCc1nnc(NC(=O)CSc2nc3ccc(NC(=O)[C@@H]4[C@@H](C(=O)O)[C@H]5C=C[C@H]4C5)cc3s2)s1	408748900	CRHHNSSDIVVYLL-IGWOWPFTSA-N	515.642	3.902	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408764898	AKMYKIYTBDSJPR-HSELDNCXSA-N	561.429	3.717	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	408851792	GGBAZRUWYSIEHB-LMSRTUJASA-N	550.633	3.519	0	40	KHAB	
COC(=O)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1	408942598	DVJCTWIPIDWMKG-JUTHHCEFSA-N	585.476	3.745	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C3/C(=O)Nc4ccc(Br)cc43)c2=O)=N1	409113257	FBZKCVUYUGPNJQ-BUANBSPESA-N	612.502	3.681	0	40	KHAB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1Br	409235303	OQOHHWZXOQIQNR-CAOOACKPSA-N	523.336	3.815	0	40	KHAB	
CCc1nccn1CCCOc1cc(CN2CCOC[C@](O)(COc3cc(F)cc(F)c3)C2)ccc1OC	585285916	FCCIKBOTXLXIAT-NDEPHWFRSA-N	531.600	3.844	0	40	KHAB	
COC(=O)c1ccc(N(C(=O)[C@H]2COc3ccccc3O2)[C@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1	931390	YBPUCKPVQMLBON-SXOMAYOGSA-N	546.624	3.878	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	1835815	XMEZYALTHIPZPZ-RWTNITNYSA-N	541.025	3.776	0	40	KHAB	
CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(OC)c(OC)c4)cc3C2=O)cc1	3349799	HKJHXSFCTOMBJA-UHFFFAOYSA-N	504.495	3.699	0	40	KHAB	
CCOC(=O)[C@H](Cc1ccc(OC(=O)[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(C)C)cc1)NC(=O)OCc1ccccc1	4016582	YKLAYXMOIRGZMG-AZGAKELHSA-N	599.681	3.658	0	40	KHAB	
COC(=O)c1ccc([C@H](C(=O)NC(C)(C)C)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1	6074438	GYIVYPSNFPVTNO-HHHXNRCGSA-N	527.625	3.945	0	40	KHAB	
CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1	6078555	FIKDXKBIADQPKH-UHFFFAOYSA-N	517.648	3.547	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N	6134467	ZAOTWKAYGRKDTK-NRFANRHFSA-N	515.586	3.648	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccc(F)cc2)cc1	11852501	XQORSGOQTVWAGA-UHFFFAOYSA-N	523.546	3.837	0	40	KHAB	
O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	13146283	GULWNKJYMMOFAO-UHFFFAOYSA-N	508.003	3.734	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccc(OC)cc1)Cc1cccnc1	19973018	DAJKBCOKCWAWNG-MHZLTWQESA-N	525.613	3.665	0	40	KHAB	
CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	34857973	DHIHASCWUVFJHN-UHFFFAOYSA-N	501.649	3.650	0	40	KHAB	
CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Br)c3)[nH]c2=O)cc1	46016426	IQWBJFHRUDHCDG-UHFFFAOYSA-N	508.419	3.658	0	40	KHAB	
C[C@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)Nc2ccccc2C(F)(F)F)c1	71772555	LJCYPMBLNKQNBR-HNNXBMFYSA-N	508.522	3.617	0	40	KHAB	
CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	96300084	NSODTIBRLQHEEU-DWIHMJRXSA-N	521.702	3.892	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2	97944927	ARXRYVZWBDDQOX-FBRKSOCZSA-N	571.630	3.955	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(OC)cc3)c(=O)c3oc4ccccc4c32)cc1	97999310	ZGTADYGRGVDFGL-UHFFFAOYSA-N	527.533	3.782	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC)c(OC)c2)c2ccc(F)cc2)cc1	216490981	VBPQGANYRHZJRA-UHFFFAOYSA-N	502.564	3.753	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C[C@@H](c1ccc(OC)cc1)N(C)S(=O)(=O)c1ccccc1	216511003	KQJNZKCDXAESMZ-QHCPKHFHSA-N	542.610	3.890	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222939463	TWHKUWZCDOOTNF-SFHVURJKSA-N	519.973	3.678	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223125841	COKYROKUPTXALK-IBGZPJMESA-N	520.866	3.966	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)NCc2nc(-c3cccs3)no2)s1)c1ccc(Cl)cc1Cl	223188524	GVZHQLKUPSXBFA-UHFFFAOYSA-N	517.401	3.687	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223707821	FTTZPVQSSIZJEY-MRXNPFEDSA-N	544.899	3.730	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224114600	GSZYVGBUUFLZHE-IBGZPJMESA-N	500.448	3.703	0	40	KHAB	
CCOc1ccc(-c2noc(CN(C)C(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)cc1	224310041	HQTGSCFBLYEEDA-UHFFFAOYSA-N	508.547	3.618	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224349780	ZNORQWDIHHNLGK-DEOSSOPVSA-N	535.110	3.819	0	40	KHAB	
COc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1	224637309	FUIKCHLIMIIITI-SANMLTNESA-N	577.703	3.785	0	40	KHAB	
O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1cccc(CN2CCOCC2)c1	224725130	VVIKUBVTRKGPNC-UHFFFAOYSA-N	532.037	3.823	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C	225483804	ONSNRZRTHJHORD-SFHVURJKSA-N	513.582	3.722	0	40	KHAB	
O=C1[C@H]2[C@H](C(=O)N1CCc1ccccc1)[C@@]1(N[C@H]2[C@H](O)c2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc21	247895719	ZVRKSGWNODBANZ-WEQGDAHASA-N	536.415	3.690	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260571801	CVZGDQBHEDNBAC-JOCHJYFZSA-N	507.656	3.916	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260730650	KDHZXXPTEOXMTR-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)c1	260822841	BAPQLGQLFIEHJZ-IGKIAQTJSA-N	547.677	3.815	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	261041524	YPSBTLDTPWUNAA-OALUTQOASA-N	538.508	3.856	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	408621375	NWCVOOPHMWRBID-UHFFFAOYSA-N	533.002	3.973	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccc(F)cc2)cc1	408625785	UFBADMINAYYZGT-JOCHJYFZSA-N	525.602	3.877	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	408630046	MQVBNCJMACGQTC-UHFFFAOYSA-N	524.901	3.567	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)cc1	408678224	HJXAWTAIAWTXHT-UHFFFAOYSA-N	502.058	3.555	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	408687234	ONRDQNCUXWUPMV-DSVANHEQSA-N	544.604	3.544	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1OC	409023826	REVMLZOILDUCFM-RIYZIHGNSA-N	505.330	3.686	0	40	KHAB	
Cc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccccc2)c(C)c1	409027385	CXENFYUSUHNDMW-UHFFFAOYSA-N	521.639	3.572	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc(I)c1O	409106077	QHNVVGREFZXVOS-NLZIUFDSSA-N	647.535	3.821	0	40	KHAB	
CCN1C(=O)/C(=C/c2cn(CC(=O)NCc3ccco3)c3ccc(Br)cc23)N(C)C1=S	409138013	YEJOZPVKMWSHFG-OCKHKDLRSA-N	501.406	3.733	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1OC	409140716	ICZHCKCLYRJFKG-HMAPJEAMSA-N	634.505	3.911	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2	409173212	NODLFKSGHCDINN-UHFFFAOYSA-N	550.374	3.896	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Br)ccc3OC(=O)c3ccco3)C2=O)o1	409410008	SMEMFWRORFQVPN-XNTDXEJSSA-N	515.272	3.734	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cccc(CN3CCCC3=O)c2)Cc2ccccc21	643554510	KTNBZGAYEGFNMF-UHFFFAOYSA-N	520.674	3.545	0	40	KHAB	
Cc1n[nH]c(C)c1CCC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](Cc2ccccc2)NC(=O)C1	643559586	YYUDALWGXBQYKO-DEOSSOPVSA-N	566.102	3.771	0	40	KHAB	
Cc1nn(C)c(C)c1CCNC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccccc2)COc2ccccc2C(=O)NCCCOc2ccccc2C(=O)N1	643570239	TXJRAXPDRVMSFS-ZQAZVOLISA-N	694.833	3.593	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCC(C)(C)c2ccc(F)cc2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC1=O	643575299	BTEMULAYEDDJHC-CPCREDONSA-N	701.840	3.565	0	40	KHAB	
COc1cccc([C@@H]2[C@@H](C(C)C)CN(C(C)=O)C[C@H](OC)[C@@H](O)[C@@H](O)COCCCCN2C(=O)CSc2nc3ccccc3[nH]2)c1	643913477	ZDWYNGMIRJPWIJ-SBSLQANDSA-N	656.846	3.901	0	40	KHAB	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)/C(O)=C(\NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	1560407453	BIIDKCLZRHNXRE-BGEAYFOBSA-N	809.865	3.990	0	40	KHAB	
COC(=O)c1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O	885203	JZWZZCOBOWUHJR-UHFFFAOYSA-N	522.671	3.853	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4ccccc4F)CC3)cc2c1	1362065	INTWJORLIXGCLO-SANMLTNESA-N	529.576	3.605	0	40	KHAB	
Cc1ccc(Cc2nn3c(=O)/c(=C/c4cn(-c5ccccc5)nc4-c4ccc5c(c4)OCCO5)sc3nc2=O)cc1	2595850	AOTMVAOCJYZHAV-PKAZHMFMSA-N	561.623	3.582	0	40	KHAB	
O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc2c(c1)OCO2	3363331	FGNYCXNSVXAKPK-UHFFFAOYSA-N	531.428	3.728	0	40	KHAB	
CC[C@@H](c1nnc(Sc2nc(C)nc3sc4c(c23)CCCC4)n1CCN1CCOCC1)N(C)C	3438561	YIZFRFSMAYFDGK-SFHVURJKSA-N	501.726	3.966	0	40	KHAB	
CN(C)c1ccc(NC(=O)[C@H](c2csnn2)N(Cc2ccccc2)C(=O)CN2C(=O)c3ccccc3C2=O)cc1	8695967	OBDQERUWGJFMEU-SANMLTNESA-N	554.632	3.609	0	40	KHAB	
CCOC(=O)[C@](NC(=O)N(C1=NC[C@H](C)S1)c1cccc(C)n1)(OCC(F)(F)F)C(F)(F)F	9353348	BYCCAQUCHNPCLX-GTNSWQLSSA-N	502.437	3.798	0	40	KHAB	
Cc1cccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)c1C	12709683	KCUOAKFXYWRGSY-WHGDAVGDSA-N	501.624	3.610	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)c1	26120529	PYNKMDJFOVORMN-UHFFFAOYSA-N	520.629	3.799	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cc(C(=O)NC[C@@H]3CCCO3)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C	38152799	UPAGJRLZBSXYSZ-KRWDZBQOSA-N	539.441	3.501	0	40	KHAB	
O=C(Nc1ccc(F)cc1F)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1	41077484	AEWYMDSFVDRZOX-UHFFFAOYSA-N	500.506	3.585	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	59852380	JTVFQNLHBXRBLS-UHFFFAOYSA-N	531.656	3.524	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	100189767	UVCKXVIXAKHWFU-GTWFGUSFSA-N	552.649	3.613	0	40	KHAB	
Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)cc1S(=O)(=O)N1CCCCCC1	103049311	GTWKUOUJKHFBQQ-OYRHEFFESA-N	549.715	3.610	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)c2)C[C@H](C)O1	103105521	WGIKNNQAXPZMQL-KBPBESRZSA-N	534.940	3.952	0	40	KHAB	
O=C(N[C@H](NC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(Cl)(Cl)Cl)c1ccc(Cl)cc1	104150215	HEXYBRJMLVMRGX-SPKLELGKSA-N	534.296	3.922	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222818524	QKOJACVZGVKNAR-QFIPXVFZSA-N	554.507	3.556	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	222888881	KXTYSPXQWPXIIO-XMMPIXPASA-N	517.692	3.917	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222949320	WCZGITLQLQEZDJ-OAQYLSRUSA-N	571.671	3.900	0	40	KHAB	
CC(C)CNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223292951	WHBRLSOIAPQVLW-PMERELPUSA-N	579.719	3.629	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223777551	FBEDQKJPADXTOW-UHFFFAOYSA-N	516.591	3.796	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	224018630	SJHIIBJZOKTIQX-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	224187565	HXUKFDVOANQBEU-IBGZPJMESA-N	524.083	3.613	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccc(C)cc2C)cc1	224284860	VQBKJEFGESXHAG-UHFFFAOYSA-N	585.748	3.787	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224587601	KQTHVAWHAWYBBW-RUZDIDTESA-N	501.693	3.975	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224591853	ZHZWANYHQHBYOO-SANMLTNESA-N	558.745	3.791	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	224662541	AKNVFQGPNSXGDW-LJQANCHMSA-N	505.656	3.831	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224825846	UTRLDSXNDZGISO-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224835219	ZUANMNSPJKJEBV-SFHVURJKSA-N	538.066	3.558	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225181320	YLNINCYMIQGNEJ-QGZVFWFLSA-N	528.046	3.587	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225609343	FYWFWIXAUXUZNO-LAUBAEHRSA-N	520.051	3.597	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@@H]2[C@@H](C(=O)NCc3cccs3)[C@@]3(C)C=C[C@]21O3	227140804	LRCFXTJGRZHGOK-BXBNNYIQSA-N	528.074	3.673	0	40	KHAB	
Cc1cccc(S(=O)(=O)N2CCO[C@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)c1	257237439	HGLXENBROQKTLZ-RUZDIDTESA-N	507.052	3.890	0	40	KHAB	
COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@H](C)C(=O)NCC(C)C)c1	260893571	LZTPNRCQNSZUGP-OAQYLSRUSA-N	525.671	3.658	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(OC)cc3)C(C)C)n2C)cc1	408595984	LFHDEZAFDMUKOP-QFIPXVFZSA-N	525.631	3.858	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(I)cc2)c(Cl)c1	408713782	WTXQWCUJTKLIRI-UHFFFAOYSA-N	522.792	3.993	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(I)c3)c(=O)n2[C@H]1c1ccccc1	408728875	VVNZLKNLBSFTLX-OXRZLYTFSA-N	625.282	3.871	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1ccccc1OCC	408739008	REDVAIOOEYGKAI-RWTNITNYSA-N	587.492	3.977	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC	408769049	LHMGNSNMQVJBPR-ABLFFYCWSA-N	675.554	3.529	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(O)cc4)c(=O)n32)cc1	408853982	UZFPGHQWZIOONB-FCYPAOMHSA-N	511.603	3.978	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(Cl)ccc4O)c(=O)n32)cc1	409036848	WKUWDWDBZRTZBR-RQLGBQGVSA-N	513.015	3.945	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccc(Cl)cc1	409121573	WUNJKKUVOOPOQT-DWCUFGPVSA-N	556.043	3.936	0	40	KHAB	
CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1	409138070	ZOKVCOUKRMZMPO-QFIPXVFZSA-N	529.593	3.973	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(I)c1OC	409198350	DJVYRZMHRHCIFQ-OVCLIPMQSA-N	519.357	3.934	0	40	KHAB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1I	409236584	SCOIDUGRDZNCHI-VCHYOVAHSA-N	582.372	3.527	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)C2=O)c1	409382290	MQZHUYGNEYNLQL-BKUYFWCQSA-N	574.453	3.670	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3)C2=O)o1	409397952	AIEVRIVXVBZEEM-NDENLUEZSA-N	509.902	3.830	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC)cc1	575443525	WNVSKDKSNQOYLG-GJFKPFFXSA-N	501.608	3.689	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccc3c(c2)OCO3)C(=O)c2cnccn2)cc1	931147	WQKBSDIVXCUQCQ-HHHXNRCGSA-N	510.550	3.914	0	40	KHAB	
Cc1cc(N(C(=O)c2cnccn2)[C@@H](C(=O)NCc2ccccc2)c2cccs2)ccc1-n1cnnn1	931204	ORHPCDAYDLKGMQ-XMMPIXPASA-N	510.583	3.527	0	40	KHAB	
COc1cc([C@H]2N=C(S)N3[C@@H](c4cc(OC)c(OC)c(OC)c4)N=C(S)N23)cc(OC)c1OC	1816872	MDHYGXSDGHLACD-PMACEKPBSA-N	506.606	3.553	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(N5CCCCC5)o4)c(=O)n32)cc1	2185254	XEPXJGDQCVLTKQ-YVVITCHPSA-N	521.639	3.779	0	40	KHAB	
C=CS(=O)(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)c(OC)c1	3142262	HSHHAYSDZXGGNJ-OAHLLOKOSA-N	512.824	3.618	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc3c(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)cccc23)cc1	3200994	RNZMTSIMKYSSHW-UHFFFAOYSA-N	580.688	3.845	0	40	KHAB	
O=C(N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1	4914454	SZPVITTWZIPPKT-ZEQRLZLVSA-N	508.596	3.733	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1OC	6074910	VSBRCYZWVUCWQM-NDEPHWFRSA-N	604.639	3.910	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@@H](C(=O)NC(C)(C)C)c3ccncc3)n2)cc1	6279922	LCZXGSOFTUSGSJ-XMMPIXPASA-N	501.566	3.872	0	40	KHAB	
O=C(Nc1cccc(OC(=O)c2ccc(Br)o2)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1	8449406	VUDHDELMHGSVDF-UHFFFAOYSA-N	535.372	3.535	0	40	KHAB	
CC(C)c1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Br)s1	8916543	YTUSHQPKHOOLBC-UHFFFAOYSA-N	500.375	3.579	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	13023835	OPYDRLGUKJHABU-AREMUKBSSA-N	514.586	3.677	0	40	KHAB	
CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)cc1	16161631	YROWXVPXDUOFKG-UHFFFAOYSA-N	507.612	3.555	0	40	KHAB	
O=C(NCc1ccc(-n2ccnc2)cc1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	20112730	VCBVJYILEOLCLY-XMMPIXPASA-N	508.987	3.798	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=S)NC(=O)c3ccco3)CC2)cc1	21577620	LZDBQKAFXPYZPG-UHFFFAOYSA-N	519.048	3.879	0	40	KHAB	
O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)N1CCN(Cc2ccccc2)CC1	26110082	MRZORMZHDJOJMR-OAQYLSRUSA-N	510.487	3.880	0	40	KHAB	
CS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2ccc3nccnc3c2)C1	39563639	VSEMZDUTCHGZOJ-DEOSSOPVSA-N	507.597	3.541	0	40	KHAB	
CCOc1ccccc1N1CCN(C(=O)CCSCCC(=O)N2CCN(c3ccccc3OCC)CC2)CC1	97948145	ZMHGPWDUCLSRCD-UHFFFAOYSA-N	554.757	3.995	0	40	KHAB	
COc1ccccc1NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccc(F)cc1	103135887	KCDSEAQMWLUFDO-UHFFFAOYSA-N	597.694	3.893	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	105497923	GPPYKWVGVKERHI-RWTNITNYSA-N	587.492	3.977	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccc(Cl)cc2)cc1	112247446	JKTDQPNEPBNQBK-UHFFFAOYSA-N	564.085	3.967	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1	215947846	LSQMKZOZGLCBTM-UHFFFAOYSA-N	544.014	3.984	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1	222859961	POGMPZAZEWVWPN-FQEVSTJZSA-N	529.684	3.856	0	40	KHAB	
C[C@@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222860383	WQHZCEUDOARPCB-FQEVSTJZSA-N	546.064	3.974	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1	222881386	ZLFUSDZXNMAFPP-UHFFFAOYSA-N	548.086	3.913	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222891650	LFRAPGALVUPEDN-AREMUKBSSA-N	525.671	3.801	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	222948782	ZMNFXUMUAWGWBM-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
COc1ccccc1[C@@H](C)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223114154	JXCVNDXHVYTPLZ-QGZVFWFLSA-N	500.548	3.678	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	223215993	JAYKSQNDKSSMLM-SANMLTNESA-N	541.645	3.891	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	223235554	JBNHHBYBHVLDIX-OAQYLSRUSA-N	512.047	3.887	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223241492	DMKTYYXTHYUFBW-MHZLTWQESA-N	537.682	3.546	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223353160	YBRHDMGJWIJBRS-HXUWFJFHSA-N	520.051	3.597	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	223436705	GRCOCXSMQXJNSQ-MHZLTWQESA-N	553.681	3.761	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223780469	BTUWJXWSBFPRPE-QHCPKHFHSA-N	541.089	3.816	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223816727	IDYZGJOAKJMXNM-DEOSSOPVSA-N	505.656	3.950	0	40	KHAB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1)c1ccc(S(C)(=O)=O)cc1	223858861	VHEQKTONDZOKKA-OAHLLOKOSA-N	533.499	3.816	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223959533	RMRDQNKPBJKRLS-VWLOTQADSA-N	517.692	3.802	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224347134	XTUIDQIBFARDJP-HSZRJFAPSA-N	524.083	3.838	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224684762	CPWGJEJZFXHDLT-SFHVURJKSA-N	538.508	3.719	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc(I)cc1	225092890	GRNADYNHDTZBLN-UHFFFAOYSA-N	514.385	3.656	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225107545	SEQIVXOLVZGOTD-RBUKOAKNSA-N	524.083	3.755	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225478073	VMJDKXRJRORFSQ-SANMLTNESA-N	583.682	3.877	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260754643	BQLVVYQYJPSPNY-LJQANCHMSA-N	536.094	3.899	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@@H]3COc4ccccc4O3)Oc3ccc(C(C)(C)C)cc32)cc1	260892992	FUVQAAXULILEHI-JIPXPUAJSA-N	552.649	3.905	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	260968280	LZLISNGLEFPVKC-AVRDEDQJSA-N	538.508	3.937	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	261069322	PIRLLTFAUGAGKR-OALUTQOASA-N	538.508	3.856	0	40	KHAB	
O=C(O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)C1=O	408596391	YVFNUMXPZXRNIM-VIZOYTHASA-N	528.128	3.907	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408759426	DUJCRQBGJLJJMG-NKYAOSOXSA-N	572.639	3.667	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cc(OC)c(OC)cc1Br)C(C(=O)OCC)=C(C)N=2	408766536	CRUQPEVTEMGMAN-AMXTYKKZSA-N	645.528	3.520	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(C)C2=O)cc1I	408815837	SLJVGNNFZVDINI-WDZFZDKYSA-N	526.146	3.662	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(OC)ccc3OC)c2=O)=N1	408873064	MMXSDIRUVFOQDR-LMSRTUJASA-N	552.649	3.613	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2ccc(C)cc2)cc1OC	408921822	XYLMKZIWHAUUOW-UHFFFAOYSA-N	504.630	3.850	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)cc(Cl)c4O)c(=O)n32)cc1OCC	408943754	YUTRRBIIIPBFHB-FSBBIFGZSA-N	593.883	3.937	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@@H]1c1ccccc1	408970413	HNVCCNZPCLSPOY-QKSFETHESA-N	528.586	3.845	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2OC)cc1	409028610	QGNBJFZGAWEXHP-UHFFFAOYSA-N	573.693	3.712	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	409119085	PLVYWVTUITZBCF-UHFFFAOYSA-N	523.190	3.767	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409169521	QKMQPDKDSQGAFD-NUGJUAEZSA-N	671.772	3.596	0	40	KHAB	
CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl	409362396	UOHJGLFNGKLOBY-CQSZACIVSA-N	501.996	3.960	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2cccc(Cl)c2)ccc1OC(C)=O	409388117	UHNKHWABOFSHIC-FTJBHMTQSA-N	643.985	3.682	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C3/C(=O)N(CC(=O)OCC)c4ccccc43)c2=O)=N1	409388580	MPYJVNBDOHCDMS-NPAJZZOTSA-N	601.725	3.982	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Br)cc(OC)c3OCC(=O)Nc3ccccc3)C2=O)o1	409399610	KNWFEPWXSFCTGG-YBFXNURJSA-N	584.379	3.948	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Br)c(C)c3)S(C)(=O)=O)cc2)cc1	409411659	YQODWHNGKHZUDO-UHFFFAOYSA-N	582.498	3.972	0	40	KHAB	
COc1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CCC(C)C)cc1OCC(N)=O	524729778	JECPOOHKEKZQAY-SANMLTNESA-N	516.598	3.760	0	40	KHAB	biogenic
CC(C)CN1CCOCCOc2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2Cc2cccc(c2)C1	643579698	BHSFWGUHXJOJIS-UHFFFAOYSA-N	565.736	3.764	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN(C)C3CCOCC3)cc2)CC(=O)N[C@@H](CC(C)C)C1=O	643584865	LNAJOXOJUHZXTR-ACHIHNKUSA-N	663.860	3.654	0	40	KHAB	
Cc1cc2cc([C@H](c3nnnn3Cc3ccco3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2cc1C	1381916	QGAZISYNVVDWTM-AREMUKBSSA-N	501.635	3.812	0	40	KHAB	
COC(=O)c1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(C)o4)c(=O)n32)cc1	1467153	GPYIHKHEBVYKRF-XXMKCSCWSA-N	528.586	3.667	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)Nc3ccc(C(C)=O)cc3)C2)cc1	4150089	RBHHVZCEYNFVKN-AZUAARDMSA-N	536.610	3.512	0	40	KHAB	biogenic,in-vitro
Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@@H](OC(=O)c3ccc(C)cc3)[C@H]2OC(=O)c2ccc(C)cc2)cc1	5225551	NWSAPOVDIHNPRA-GPRIDDLASA-N	612.635	3.976	0	40	KHAB	
Cc1ccc(C(=O)COC(=O)[C@H](CCCCN2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)cc1C	8449903	SIGCCNLIDDQUSM-MFJRFUGFSA-N	588.701	3.630	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)c1ccc(Br)cc1	9591433	SFYJZSXZZCQYJQ-CYBMUJFWSA-N	514.159	3.675	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(Br)cc4s3)cc2)CC1	11852933	NEHYUUJPXWDJJG-UHFFFAOYSA-N	553.460	3.774	0	40	KHAB	
CCOc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	12489992	KKISJNXTYKWOOB-JYFHCDHNSA-N	521.639	3.946	0	40	KHAB	
CC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)[nH]c(=O)c12	12857804	VZWUEXIGLFDSRS-PBHICJAKSA-N	511.735	3.932	0	40	KHAB	
CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN(CCCCCO)C(=O)[C@]2(C)c2[nH]c3ccccc3c21	12880202	DXSUJUXEXCFXSJ-LGGPFLRQSA-N	505.615	3.769	0	40	KHAB	biogenic
COC(=O)CCCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCCS3	12983066	OSBBTZMFCZEZGY-UHFFFAOYSA-N	503.671	3.955	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(Cl)cc1	16157411	WBMRXMSSIYPFME-JWWRODRKSA-N	517.390	3.834	0	40	KHAB	
Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)c1C	16349967	OWORTBLFNXMJAV-UHFFFAOYSA-N	507.612	3.610	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	16682404	VKYYINKLPBAFGQ-FJWZAKCXSA-N	513.015	3.945	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(O)cc4)CC3)cc2c1	20080513	NGUTZESPWQPACH-AREMUKBSSA-N	515.618	3.646	0	40	KHAB	
O=C(c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1	22514841	BCQBJEFSCSIXBQ-UHFFFAOYSA-N	514.003	3.828	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@@H]1c1ccc(F)cc1	28296193	UUHVDKLPINKQBB-XSZPGNIMSA-N	516.598	3.740	0	40	KHAB	
CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1	38139438	HMULWJWFOMUDHV-UHFFFAOYSA-N	534.682	3.997	0	40	KHAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)c2C(=O)OC)C1	97963524	OIAKEOHEMPLFIC-CALCHBBNSA-N	563.698	3.968	0	40	KHAB	
COc1cc2nc(SCc3cc(=O)n4ccccc4n3)n3nc(CCn4nc(C)cc4C)nc3c2cc1OC	101308074	XPSPMJNEEHSHRF-UHFFFAOYSA-N	542.625	3.651	0	40	KHAB	
CCOc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)cc1OCC	103044545	HEZRRMZBJVUYGR-LJAQVGFWSA-N	532.597	3.501	0	40	KHAB	
O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)[C@H]2C(=O)N1c1c(F)c(F)cc(F)c1F	103151413	GZUCNTPLJFNDCK-RZPHLTDDSA-N	550.472	3.914	0	40	KHAB	
CCc1ccc2c(c1)[C@@]1(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]31)C(=O)N2	103516052	GFMHPHQBITXXLU-ZWBDOSIPSA-N	548.599	3.669	0	40	KHAB	
Cc1nc2ccc(S(=O)(=O)O)cc2c(=O)n1-c1ccc(C(=O)NN2C(=O)CS[C@@H]2c2cccc(Br)c2)cc1	103550070	DCDKOQTXVVTOOC-RUZDIDTESA-N	615.487	3.622	0	40	KHAB	
O=C(NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1)c1ccccc1I	105303750	SESHUUURUYOPRQ-UHFFFAOYSA-N	541.283	3.824	0	40	KHAB	
C[C@H]1CN(Cn2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n([C@H](C)c3ccccc3)c2=S)C[C@@H](C)O1	108927554	YTVMVAKZOSDDHM-BHIFYINESA-N	557.742	3.778	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccccc1	150406794	YXKFEKMKUXSGCQ-DPWKNNTCSA-N	672.282	3.713	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222499475	VSDKKMICEDCBJN-VWLOTQADSA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	222810435	QIABZDSTZOQLFN-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222815863	AEMLCMXCFRDFKB-KRWDZBQOSA-N	520.051	3.597	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223222350	VDGYIJBATHDUQA-IBGZPJMESA-N	552.093	3.949	0	40	KHAB	
COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223464613	KISFIJPOZGJJOT-LJAQVGFWSA-N	567.683	3.732	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223983956	NSAPTCLARIMWHH-SANMLTNESA-N	547.718	3.974	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224267377	ZTICBRCXPOHHJG-DEOSSOPVSA-N	521.630	3.905	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1	224388774	KJLMOXUFJHXZCH-UHFFFAOYSA-N	618.605	3.905	0	40	KHAB	
Cc1cc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(C)c1Br	224390512	RMJBKBFAJQWGQO-UHFFFAOYSA-N	525.465	3.815	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224434842	KTYYDUKIRRHMCV-NRFANRHFSA-N	525.671	3.804	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224537552	RRZNFYDBKKAWIR-SANMLTNESA-N	583.707	3.851	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC)c2ccc(C)cc2)cc1	225196445	VBZFIZFECNCRRT-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	225484672	MAGMVGZJZPSXBZ-GOSISDBHSA-N	620.497	3.718	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225627742	RGWXWNJJMICZNO-VWLOTQADSA-N	558.100	3.809	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)sc2c1CCC2	408608688	ONMHFVDOUFGQLY-UHFFFAOYSA-N	501.424	3.581	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)sc2c1CCC2	408610464	QYKJXUOKMCXJMI-UHFFFAOYSA-N	530.624	3.875	0	40	KHAB	
COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)c(OC)c1	408650810	AAJJKSGXOPHJBH-LBPRGKRZSA-N	511.756	3.655	0	40	KHAB	
CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2)cc1	408681528	XDEYDSFZLMJMPC-UHFFFAOYSA-N	552.725	3.705	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	408714096	IQONCCUBGPUGEJ-KRWDZBQOSA-N	560.525	3.958	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@H]1c1ccccc1OC	408838519	XKQGTYJAVSMYDA-CVGPFBNFSA-N	513.015	3.859	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccc(-c5ccc(C(=O)OC)cc5)o4)c(=O)n32)cc1OCC	408949935	SYXBRUBTBFASQM-WYRUCBEGSA-N	588.638	3.862	0	40	KHAB	
Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C1=O	409370482	RPFJIUMJTOPZLJ-BKUYFWCQSA-N	574.453	3.670	0	40	KHAB	
O=C([C@@H]1CCCN1S(=O)(=O)c1ccccc1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1	643559506	MBSUDCRKURLRAK-SANMLTNESA-N	553.725	3.760	0	40	KHAB	
CCN1CCCCCCN(C(=O)CN2CCN(C)CC2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O	643583226	KTVSLDTXISPMKH-MHZLTWQESA-N	520.718	3.789	0	40	KHAB	
O=C(CC1(COc2ccc(F)cc2)CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N1CCOCC1	2037905397	ZLLYGIPMPTUILF-UHFFFAOYSA-N	555.466	3.687	0	40	KHAB	
O=c1/c(=C/c2ccc(N3CCOCC3)o2)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1	693272	HDVJVWRWMLOLSM-VEOZPNHKSA-N	513.594	3.887	0	40	KHAB	
COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccccc3)cc2c1	927832	KCGJUOUNKDRBIE-UHFFFAOYSA-N	510.554	3.503	0	40	KHAB	
CC1(C)C(=O)N2c3ccccc3[C@]3(C[C@H](N4C(=O)c5ccccc5C4=O)C(=O)O3)[C@@H]2N1C(=O)OCc1ccccc1	1592461	CXGPUZNHLBIXHC-KYXWXVNXSA-N	551.555	3.597	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@H]1c1ccccc1OC	3765781	JVGRMTTZKXYBPU-SJJVXOANSA-N	514.603	3.969	0	40	KHAB	
COc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1	4543686	ZGIVSINMMBIEBQ-DTXPUJKBSA-N	644.677	3.935	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(Cl)cc2)c1	6074469	WCBRXTVITMWSBL-LJQANCHMSA-N	516.023	3.789	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCc1ccccc1)c1ccc(OC)cc1	6631479	RWADUEZTRRXPSK-RUZDIDTESA-N	559.648	3.936	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(I)c1OC	8451830	SSPBDPDQWDPKDD-LICLKQGHSA-N	535.338	3.538	0	40	KHAB	
O=C(O)CNC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1	9193010	FBWTWRJVXPOUCF-UHFFFAOYSA-N	511.947	3.642	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccc(C)o1	12478537	YIVBJFYVGFJKRA-HSZRJFAPSA-N	506.563	3.841	0	40	KHAB	
CCOCCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC(C)(C)C)c1cccc(OC)c1OC	12491622	NVXGEVJUXQXWEU-DEOSSOPVSA-N	532.638	3.630	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(c2ccccc2)CC1	20080754	BUNZRXRSECCQGW-VWLOTQADSA-N	517.634	3.589	0	40	KHAB	
O=C(Cc1ccccc1)N[C@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(O)CS[C@H]12	21991802	HJINVAQLVZRFTL-WNCULLNHSA-N	500.576	3.731	0	40	KHAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1	57594898	RARLIPPCXHHJDA-DEOSSOPVSA-N	508.623	3.783	0	40	KHAB	
CC(=O)N[C@H]1[C@H](Sc2nc3ccccc3n2CCCOc2ccc(C)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	70712277	YTNHQTQZPXDSME-WYQCABFXSA-N	627.716	3.562	0	40	KHAB	biogenic
Cc1cc(OCC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)NC[C@H]2CCCO2)c2c3c(c(=O)oc2c1)CCC3	97957189	AVFCFGOPDSZAGC-NFBKMPQASA-N	539.028	3.645	0	40	KHAB	
CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccc(C)cc2)cc1	100412553	JSPQBPGGTHDGFN-MHZLTWQESA-N	528.565	3.960	0	40	KHAB	
O=C(N[C@@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc(Cl)cc1	104209851	HEXYBRJMLVMRGX-CFZJUORYSA-N	534.296	3.922	0	40	KHAB	
CCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCN(C)CC2)cc1Br	105303447	OTNYFGFSYLDZDY-UHFFFAOYSA-N	535.464	3.513	0	40	KHAB	
Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)cc2)S(C)(=O)=O)c1	113965700	MQIZWUFGKROFAS-UHFFFAOYSA-N	521.639	3.994	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222406137	WAHSPWMUNUBOBU-VWLOTQADSA-N	517.692	3.882	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222431248	HAMUCFZTLUHAJW-OAQYLSRUSA-N	538.508	3.856	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	222511798	JBYBLAITYWZUHY-RUZDIDTESA-N	546.064	3.940	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222652591	NODJUXHHNKQERE-ZDUSSCGKSA-N	540.391	3.942	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223333151	XNPVMVPHRAIYKT-AREMUKBSSA-N	558.100	3.891	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223442831	SRVPXTNCDKCRJV-SANMLTNESA-N	525.646	3.531	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	223507834	BMTNCVYPATULFZ-JOCHJYFZSA-N	517.692	3.883	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223693577	MZOPMWGMTUMEMM-QHCPKHFHSA-N	501.693	3.834	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223960453	DYIDWYMNCSWDHG-HSZRJFAPSA-N	568.534	3.947	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224030484	WOGFGLJGMLFSBA-KRWDZBQOSA-N	540.057	3.730	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	224379833	NROXRIMWYDQNFL-HSZRJFAPSA-N	505.656	3.833	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224495280	FHGNZUMBZSBZPQ-IBGZPJMESA-N	527.609	3.703	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224537665	HMIBWHRTNPYBRE-SANMLTNESA-N	643.759	3.868	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	224681609	BQQXDXYEXDJWCY-FQEVSTJZSA-N	503.640	3.685	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)CCc3cc(S(=O)(=O)N4CCCC4)ccc3OC)s2)cc1	225235252	UYLGWENBLYVVIX-UHFFFAOYSA-N	502.618	3.578	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225533257	CDGGHJIKRDJSMT-VWLOTQADSA-N	572.525	3.910	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225613930	RIHSPYYIWKUALO-RUZDIDTESA-N	528.074	3.655	0	40	KHAB	
CNc1nc(-c2ccc(OC)c(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)cc4)C3)c2)cs1	226048672	BTBHIRARCCGTMH-QGZVFWFLSA-N	516.645	3.908	0	40	KHAB	
COCc1cccc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)c1	257339167	ZALXVEJFSIYNMH-DHLKQENFSA-N	544.490	3.669	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	260572118	IEXWXLMUBZKZLX-JOCHJYFZSA-N	507.656	3.916	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260802504	PHOFCFIUXMQINU-OAQYLSRUSA-N	515.676	3.554	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260842079	BGRDLMUOYGRFMN-MUUNZHRXSA-N	568.715	3.912	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260927914	HGGOZPHNRMTXRY-RDGATRHJSA-N	546.734	3.647	0	40	KHAB	
COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cccc1OC	408526322	ASOSDLBUEPTDGG-VCHYOVAHSA-N	520.357	3.929	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N1CCN(c2ccccc2F)CC1	408597305	YNAXUCCBHRISKR-UHFFFAOYSA-N	509.603	3.613	0	40	KHAB	
Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408675816	KUJWWXAIBWYIBX-UHFFFAOYSA-N	558.056	3.901	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OC(C)=O)c(=O)n2[C@@H]1c1cccs1	408776422	OARPRPFLDGFELH-IISPMBILSA-N	720.348	3.994	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	408925456	KZYCHLNXDJVLDC-LJJBLSSYSA-N	543.041	3.868	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OC)c4OC)c(=O)n32)c(OC)c1	408975614	BGYXVSXTWAOWSA-BIWBSIMWSA-N	571.655	3.908	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)CC1	409083634	VPNKWLFQQPQSLC-UHFFFAOYSA-N	558.882	3.594	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)Nc5ccc(Br)cc54)c(=O)n32)cc1	409111342	IHYXIIHVHDLTOK-HOGKFDNTSA-N	582.476	3.670	0	40	KHAB	
CCCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OC)c(OCC)c2)C1=O	409234966	BMQCECZJVVBZHO-NTEUORMPSA-N	505.330	3.688	0	40	KHAB	
COC(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409323267	MXMBBZSSVHKBFG-UHFFFAOYSA-N	549.001	3.986	0	40	KHAB	
O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	409336540	TYPGYAWYIUFVMR-UHFFFAOYSA-N	534.059	3.959	0	40	KHAB	
CCOc1ccc(NC(=O)CSC(Nc2ccc(OCC)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409371562	XEIZBBQZKPNTJF-UHFFFAOYSA-N	512.588	3.530	0	40	KHAB	
Cc1cc(Br)c(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1C	409392259	QSDIBRWZNDEQST-UHFFFAOYSA-N	529.464	3.984	0	40	KHAB	
Cc1c(C)[n+]([O-])c([C@H](c2ccc(-c3ccccc3C(=O)O)o2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1	524734121	ZDEZYTNYFYKMNV-XMMPIXPASA-N	556.575	3.543	0	40	KHAB	
CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](Cc4c[nH]c5ccccc45)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@@H]3C=CC[C@H](C)C[C@H]1O	585660627	QTAIHYVDCKOYHV-JTUQZCBBSA-N	506.643	3.556	0	40	KHAB	biogenic,in-vitro
Cc1nccc(C2(C)CCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)CC2)n1	643558915	VTTRSUCSGMCINL-UHFFFAOYSA-N	533.717	3.669	0	40	KHAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCCCN3C(=O)c4ccccc4C3=O)cc2)nc(C)n1	2680334	JKBKUMVCWJVHIR-UHFFFAOYSA-N	521.599	3.689	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccc(OC)cc1)C(=O)c1snc(C(N)=O)c1N	6462165	KEIDVVAAKVBORR-NRFANRHFSA-N	527.622	3.660	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3Br)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	6545030	SMNRSUVYAUPXIV-DKOMQPSQSA-N	603.491	3.595	0	40	KHAB	
O=C(CSc1nnc2c(Cl)cc(Cl)cn12)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	12675942	CYDQHDLPHANKJL-UHFFFAOYSA-N	500.433	3.942	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1	20107319	CBNNLRNZJZSNGU-UHFFFAOYSA-N	523.677	3.507	0	40	KHAB	
COc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5[C@H](c6ccc(O)cc6)c6sc(=O)[nH]c6S[C@@H]54)[C@H]3C2=O)cc1	35982102	HUWXDLTXHKPPLB-SPKZCENISA-N	506.605	3.829	0	40	KHAB	
C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1cc(S(=O)(=O)N3CCCCCC3)ccc1OCC(F)(F)F)CS2	38140431	SKNRTCJNBODPHZ-DYESRHJHSA-N	535.610	3.585	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(Cl)cc4s3)cc2)CC1	38144547	KKRYVYQAEZFUGE-UHFFFAOYSA-N	580.132	3.621	0	40	KHAB	
O=C(CCNC(=O)c1nc(S(=O)(=O)Cc2ccccc2Cl)ncc1Cl)Nc1ccc(F)cc1	46086231	TWNHEEYONRTVCC-UHFFFAOYSA-N	511.362	3.655	0	40	KHAB	
COc1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)cc1Cl	59833956	KPCWZFBFCAURHU-FQEVSTJZSA-N	535.018	3.903	0	40	KHAB	
Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21	72332030	COWRRGCXNSUEBR-UHFFFAOYSA-N	508.962	3.569	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(=O)c4ccco4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	100307093	SFRAVVGPIREZCO-OCEWKHMESA-N	574.611	3.628	0	40	KHAB	
CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)[C@H](C(=O)NC[C@@H]1CCCO1)c1sccc1C)OCO2	100335948	VQDYULPGHARSDC-PPHZAIPVSA-N	575.647	3.802	0	40	KHAB	
COc1ccccc1CN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(OC)c(OC)c1	100414017	IHOJZWIBUITLRO-DWACAAAGSA-N	581.691	3.569	0	40	KHAB	
O=C(Nc1nc2ccccc2n1CCN1CCOCC1)C12C[C@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2	100903153	HCFJPQOJYUWWNB-JKRLWXMKSA-N	554.493	3.657	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccccc2)c2sc(=O)[nH]c2S[C@@H]31)Nc1ccccc1	101148794	SHFMNAWLQKWCPP-FQTHOKKWSA-N	517.632	3.548	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)c1	103033463	FYPHEZIVWGZKGF-UHFFFAOYSA-N	573.693	3.956	0	40	KHAB	
CCc1cccc2c1NC(=O)[C@@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@@H]21	103515544	RHSPXIGVAZSTAE-MYECLKKLSA-N	547.615	3.856	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222774293	YIUCCUIGSTYAMA-MUUNZHRXSA-N	568.715	3.851	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl	222879197	FYVSPMSKEUSNFE-INIZCTEOSA-N	528.046	3.586	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222917524	WXXZPAAHKLVJHX-JOCHJYFZSA-N	527.609	3.846	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223008614	CAGLYCHLUXINHO-WJOKGBTCSA-N	607.773	3.889	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223085070	BJVAJESRTGEDMG-VWLOTQADSA-N	553.681	3.761	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223162767	FAFYNYXJLIHVKA-ZWKOTPCHSA-N	554.507	3.556	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223288083	KAAODKCHPBDJJA-SANMLTNESA-N	588.126	3.899	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223510941	CPDHSMWRDVXXRR-LJQANCHMSA-N	539.645	3.853	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223871815	XKOVFUNLEBUULJ-SFHVURJKSA-N	542.073	3.977	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	224018794	VXCMYBKEWPZILW-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224213617	MKLCQQQAHZGYEI-VWLOTQADSA-N	515.676	3.636	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224389661	SVGCNTWYJJACBR-VWLOTQADSA-N	531.650	3.661	0	40	KHAB	
COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1	225115021	MIABZBHHLYGZNB-HHHXNRCGSA-N	575.687	3.539	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225181225	NGPMUTUYSAVOTD-GOSISDBHSA-N	512.047	3.887	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225450021	KYFMMPNOGQZSAZ-HSZRJFAPSA-N	505.656	3.748	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225549845	ZYHAWFYHXMFMMA-REWPJTCUSA-N	513.660	3.642	0	40	KHAB	
S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1nc(N2CCOCC2)cc(N2CCOCC2)n1	225920954	KFXUFWWQVNKYTE-UHFFFAOYSA-N	515.039	3.550	0	40	KHAB	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	230290473	PNYHBAKBBQCIDX-USDDEDAYSA-N	842.025	3.563	0	40	KHAB	
COc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@H]3C23C(=O)OC(C)(C)OC3=O)cc1OC	248296003	XDQKYJCGUJYQAH-VJBWXMMDSA-N	520.582	3.998	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	260771322	ZZSIXJCSQBSIFX-RUZDIDTESA-N	630.561	3.763	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Br)c1OCc1ccc(C)cc1	408547977	BGPNMNKZVHROSC-VCHYOVAHSA-N	503.349	3.801	0	40	KHAB	
CCOC(=O)COc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2	408829034	MRSVKMBKDKSIPN-WDONWYDGSA-N	555.052	3.702	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(C)c(OC)c3)c2=O)=N1	408868075	MIMOUKWKFJINDD-RISWYLRJSA-N	536.650	3.913	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4OC)c(=O)n32)c(OC)c1	408975611	BGFZTLLQPQGHEO-BIWBSIMWSA-N	541.629	3.900	0	40	KHAB	
Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)Nc2ccc(Br)cc2)n1C	409056926	FJVDBPYBJCMFQB-UHFFFAOYSA-N	518.437	3.620	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c2=O)=N1	409111157	BBAXKFLUSDRZLG-MBDQKHHZSA-N	538.025	3.563	0	40	KHAB	
COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O	409206345	VBFXEKDHZNQTMY-XSFVSMFZSA-N	516.417	3.843	0	40	KHAB	
CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl	409366051	YQBFCOMZLYJWAE-QGZVFWFLSA-N	557.076	3.646	0	40	KHAB	
O=C(O[C@H](C(=O)Nc1cccc(Br)c1)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1	409376397	AMXDKVHDBSESEG-VQTJNVASSA-N	512.312	3.923	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(C)cc3)S(C)(=O)=O)cc2)c(OC)c1	409411885	MWFUCGXHUAQERE-GOSISDBHSA-N	547.655	3.606	0	40	KHAB	
O=C(CC1CCCC1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578448	WSUJGGVAXQRPQQ-IZZNHLLZSA-N	500.680	3.517	0	40	KHAB	
CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2cn(C)nn2)Cc2cc(-c3cccnc3)ccc21	643589680	XJDSPYUKRAKURZ-UHFFFAOYSA-N	523.641	3.778	0	40	KHAB	
O=C(CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)Nc1nc2c(s1)CCCC2	2037879374	SGMVZMAIQNYIDL-WEWMWRJBSA-N	605.805	3.641	0	40	KHAB	
Cc1nn(C[C@@H](O)COc2ccc(OC[C@H](O)Cn3nc(C)c(Br)c3C)cc2)c(C)c1Br	827984	BHMXWPKGUYHTGK-QZTJIDSGSA-N	572.298	3.718	0	40	KHAB	
COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)Cc3nnnn3Cc3ccc(F)cc3)cc2c1	1372901	BFLHPGRENCBMGQ-UHFFFAOYSA-N	514.561	3.922	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O	1375460	HXIUQZPFIOXQPG-XMMPIXPASA-N	518.618	3.857	0	40	KHAB	
CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1	3433767	PZUUFFMDCADTPG-LJQANCHMSA-N	530.027	3.735	0	40	KHAB	
CC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2Cc2ccco2)c1	6073860	CTLRJTYMQOQTAP-UHFFFAOYSA-N	540.627	3.647	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cc(C(=O)N3CCC[C@@H](C)C3)ccc2Cl)c(=O)n(-c2ccccc2)n1C	6132609	ADZGRZZIIUSHCP-MRXNPFEDSA-N	503.024	3.811	0	40	KHAB	
COc1ccccc1N1CCN([C@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	6443874	GSJQUZAOJSANLY-MUUNZHRXSA-N	539.615	3.931	0	40	KHAB	
CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(F)c1	6501091	NBYVETMCELIRHW-QFIPXVFZSA-N	524.597	3.757	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1	6601311	HXCDGPLUMAMXNY-QHCPKHFHSA-N	521.643	3.978	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	8407350	JXSQBYVACLNGLD-YOKWNPFVSA-N	603.491	3.595	0	40	KHAB	
COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CCN(c5ccc(Cl)cc5)C[C@@H]43)C2=O)cc1	8694615	AGBIDCNUBOAWSN-UFHPHHKVSA-N	516.985	3.869	0	40	KHAB	
CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1	9694819	JDCVSOKDSXHGEH-UHFFFAOYSA-N	523.036	3.636	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(CC)cccc4s3)cc2)CC1	9832448	REZJJFVVNOWVCJ-UHFFFAOYSA-N	502.618	3.574	0	40	KHAB	
Cc1ccccc1N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCCC1	12710361	QDQJZDLEFOSBLU-WHGDAVGDSA-N	501.624	3.692	0	40	KHAB	
CCOc1cc(Br)c(CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)cc1OCC	12849090	XVKIXJIAUOTMLG-QHCPKHFHSA-N	505.365	3.985	0	40	KHAB	
C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1	13024170	FACJLGXUVVXWOR-INIZCTEOSA-N	510.454	3.570	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1	19855815	ZYDOAEVPCUKGCF-UHFFFAOYSA-N	516.019	3.859	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)CC1	19935422	ATDMZZWPNXDYPP-UHFFFAOYSA-N	512.459	3.814	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)ccc3[nH]c2=O)N2CCc3ccccc3C2)cc1	20079974	NCJDPULAXKNBDW-MHZLTWQESA-N	508.582	3.728	0	40	KHAB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1	59852610	WPEJAKALPXRKTP-QFIPXVFZSA-N	536.031	3.615	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1Cl	59887325	JMRUPWFSZDBURP-UHFFFAOYSA-N	542.010	3.693	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	100090887	KFNQLBTZFMKFLI-XMMPIXPASA-N	544.029	3.701	0	40	KHAB	
CCOC(=O)COc1ccc([C@H]2C(C(=O)OCC)=C(C)N[C@@H]3S/C(=C\c4ccc5c(c4)OCO5)C(=O)N32)cc1OC	100305058	XKCBZWPJVIJMKF-MZWXPVBUSA-N	582.631	3.747	0	40	KHAB	
Cc1c2c(cc(=O)n1N1CCOCC1)[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)NN(c1nc3ccccc3s1)C2=O	100431145	RYTFNSLOHHYCTL-QHCPKHFHSA-N	585.473	3.886	0	40	KHAB	
CC(=O)Nc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCc4ccccc4C3)cc1)n2C	100823793	TVWNLSMCTVCDMC-BYCLXTJYSA-N	520.636	3.686	0	40	KHAB	
C[C@@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2	102029291	PAYASKFREBQNNI-WJXSMWEMSA-N	554.738	3.708	0	40	KHAB	
C[C@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)N1c2ccccc2C[C@@H]1C	103072731	SWAJLUKXPUSHFN-OALUTQOASA-N	548.690	3.745	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Cc2ccccc2)cc1Cl	108034616	RVSVQUUXNGCPRQ-UHFFFAOYSA-N	572.083	3.613	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)CCCc4ccccc4)CC3)cc2)n1	139704829	DFPSQWXEJAOVCU-UHFFFAOYSA-N	571.725	3.507	0	40	KHAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)N(C)c4c(C)n(C)n(-c5ccccc5)c4=O)c3)cc2)nc(C)n1	150436721	LQSYYNYGWICNRY-UHFFFAOYSA-N	661.766	3.769	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	222409006	SKDPMPYUHHMOIB-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CCOCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222713120	SWMNCUWUOATWRX-QFIPXVFZSA-N	571.671	3.965	0	40	KHAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)c(C)c1	222790506	SFDSJEBOZASHOL-UHFFFAOYSA-N	537.638	3.912	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222854156	MVUDPUJSNVGQKX-RUZDIDTESA-N	588.524	3.610	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222937280	MMTCZCOSAQYBLH-HNNXBMFYSA-N	540.469	3.860	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223250163	UWYXXJBWVXCPRS-LJAQVGFWSA-N	563.720	3.845	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	223428224	XKMRGGXNUNPBLV-SANMLTNESA-N	583.707	3.770	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223553782	JROGVCOZWBWCGA-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223816675	QJFKKXYPQBBFNS-QFIPXVFZSA-N	512.047	3.823	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223954425	UGKCQDFCEJHCQS-INIZCTEOSA-N	636.350	3.763	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1	224055802	YIKTXLZWKSYIBJ-QHCPKHFHSA-N	537.682	3.877	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224072232	FZXJEIITNOHCPN-NRFANRHFSA-N	545.702	3.726	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224150886	CLOPPQNYRGQPJS-RUZDIDTESA-N	557.713	3.870	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224581344	FGVSUPQJGAOWFO-DEOSSOPVSA-N	566.120	3.989	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225211468	DPEAJBHQMDXKCR-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1NS(C)(=O)=O	225471900	HLQXCEOQIVPBSM-ZEQRLZLVSA-N	520.640	3.825	0	40	KHAB	
COc1ccc(Br)cc1S(=O)(=O)NCc1nc(-c2cccc(Br)c2)no1	225809108	NEWLZCAWLYXIOF-UHFFFAOYSA-N	503.172	3.749	0	40	KHAB	
O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2	225874881	AICGLWREKGSLNH-UHFFFAOYSA-N	509.971	3.716	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	261004970	FVMDKMJWJRCMGY-RTBURBONSA-N	524.083	3.837	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCCn3ccnc3)CC2=O)cc1	408581746	UEHPFWLBFUSKEQ-IBGZPJMESA-N	554.445	3.531	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	408714484	RTKQGJXEYIAOGX-MHZLTWQESA-N	569.705	3.987	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC	408827779	UVKJJFIWFQWIOT-ARLGEPFESA-N	659.555	3.910	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C\c3ccccc3OCC(=O)OCC)c2=O)=N1	408928115	ZPPVQTWLTDHRTH-VEOZPNHKSA-N	564.660	3.529	0	40	KHAB	
CCOC(=O)COc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2	408939100	HYYPRLMWBLSKNN-UAMLYEQYSA-N	616.692	3.911	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409076956	BZEMYTRKLPPIRG-WLPTYJMBSA-N	615.502	3.739	0	40	KHAB	
CCOc1c(Cl)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1Cl	409098655	JBVXERIAOXUWBU-UHFFFAOYSA-N	545.470	3.517	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cccc(C)c4C)cc3)C2)cc1	409166724	FSHBILPOTMDNNE-JOCHJYFZSA-N	501.583	3.999	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409182306	KKJIBXGOOIGEGQ-UHFFFAOYSA-N	543.598	3.513	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccccc4)c(I)c3)C2=O)o1	409401856	UFFLDDVTJQLXKM-UNOMPAQXSA-N	601.353	3.781	0	40	KHAB	
O=S(=O)(Nc1ccccc1I)c1ccc(F)c(S(=O)(=O)C(F)(F)F)c1	1776010849	QVYTXTVFAPGURB-UHFFFAOYSA-N	509.240	3.525	0	40	KHAB	
CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1	879221	RMNFRDWLSWNYQP-UHFFFAOYSA-N	513.645	3.683	0	40	KHAB	
COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)c1	2723532	YKBHLALYDAWKMF-UHFFFAOYSA-N	520.567	3.753	0	40	KHAB	
COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCc3ccco3)C(=O)N12	2967573	PIDYCTJYDCZPPB-NRFANRHFSA-N	531.594	3.715	0	40	KHAB	
COc1ccc(CNC(=O)C[C@H]2N=C3c4ccccc4N=C(SCC(=O)Nc4ccc(N(C)C)cc4)N3C2=O)cc1	2968395	SLTREPNSMDHODR-RUZDIDTESA-N	570.675	3.798	0	40	KHAB	
Cc1c(Cl)cccc1-n1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nnc1-c1ccncc1	3299119	GCUIPAUBIRBPCI-UHFFFAOYSA-N	523.018	3.961	0	40	KHAB	
COc1ccc(CCN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@H](C(=O)NC(C)(C)C)c2ccco2)cc1OC	6075035	DFGUFEXNYABYRM-NDEPHWFRSA-N	606.680	3.695	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(OC)cc3OC)o2)cc1	6512048	WAUOQIPCFSWISH-UHFFFAOYSA-N	506.606	3.515	0	40	KHAB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(OC)c(OC)c2)c1	6924486	HNZMZJAJKMXTQS-AREMUKBSSA-N	605.673	3.563	0	40	KHAB	
COc1ccc(OC)c([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)c1	6924644	OPOIHBCJGYZERH-XMMPIXPASA-N	551.669	3.674	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)cc3Br)c(=O)n2[C@@H]1c1ccc(Cl)cc1	8424763	WYZVFVVVYLCBRU-IDQDRXHYSA-N	563.857	3.928	0	40	KHAB	
CCc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(CCOC)CCOC)cc3)n2)cc1	9354683	HIROWPPVQIMQRM-UHFFFAOYSA-N	503.646	3.908	0	40	KHAB	
O=C(OCCOc1ccccc1Cl)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	13138884	QKKXYCBJBXFCAY-UHFFFAOYSA-N	509.024	3.587	0	40	KHAB	
COC(=O)c1cccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1C	19855959	ZTNCGBTYCAKVCA-UHFFFAOYSA-N	512.584	3.941	0	40	KHAB	
COc1ccc(N2C(=O)CS[C@]23C(=O)N(CN2CCN(Cc4ccccc4)CC2)c2ccccc23)cc1	20038466	LOMJHNOHMKQOOZ-GDLZYMKVSA-N	514.651	3.750	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(N[C@@H](NC(=O)OC[C@H]2CCCO2)C(Cl)(Cl)Cl)c1	26779972	JNJPDHZJXJKUFK-ZBFHGGJFSA-N	502.848	3.731	0	40	KHAB	
Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)S(C)(=O)=O	30851499	JVQYJQHANVMUAT-MRXNPFEDSA-N	523.036	3.637	0	40	KHAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1OC	38772335	MVAAPTOAQRGHDM-XMMPIXPASA-N	502.677	3.817	0	40	KHAB	
COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1OC	44844787	KLWZAYORSIWQAS-UHFFFAOYSA-N	501.432	3.869	0	40	KHAB	
COC(=O)c1cc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc(C(=O)OC)c1	59833864	ILCPRKYGNWZFJD-XMMPIXPASA-N	538.622	3.713	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CCC(=O)OCCc3ccccc3)cc2)cc1	97940403	QPVZARXCOPEAFQ-UHFFFAOYSA-N	541.651	3.875	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c(C)c1	100284968	TZAAZUWZZIFFPD-DEOSSOPVSA-N	529.622	3.851	0	40	KHAB	
COc1cc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc(OC)c1OC	100308393	KWRZEWZAJRLNLH-RUZDIDTESA-N	589.674	3.863	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1	100626392	JTFSFMUAOWGALF-CUBQBAPOSA-N	531.588	3.644	0	40	KHAB	
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	103112750	XAOKCTUOYODFHE-UHFFFAOYSA-N	575.993	3.775	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(Br)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	105497617	DZESELPOOOCZBH-VVOOWDFBSA-N	557.466	3.886	0	40	KHAB	
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	197825157	OTVBCSYPTHYHIF-GDLZYMKVSA-N	668.819	3.807	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)c2ccccc2)cc1	215996724	DUBICKCGADDUOV-UHFFFAOYSA-N	552.634	3.725	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222732639	OSHUHAMRTFCXAO-FQEVSTJZSA-N	558.484	3.820	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222745560	VUYINLIBZQHJMG-FQEVSTJZSA-N	540.469	3.860	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222819141	RQDAIWJUODHGPJ-IBGZPJMESA-N	566.120	3.989	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	222898761	AQXSBIJMOGZSOZ-CQSZACIVSA-N	520.866	3.619	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222926121	NRTGMTHOZNJVRP-HNNXBMFYSA-N	558.484	3.820	0	40	KHAB	
COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223181082	OPEWORXACFFPGK-LJAQVGFWSA-N	581.710	3.602	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223256785	PFIKUBTVRVFQPE-GOSISDBHSA-N	550.892	3.975	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223279152	UCMIDRYMOKJUNK-LJQANCHMSA-N	509.619	3.845	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223699750	PLNPRNZLQQOMLF-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223760653	CHJQWYNJAABYIN-AREMUKBSSA-N	559.635	3.516	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	223846471	WHUFUVQJVAVKCS-OAQYLSRUSA-N	511.619	3.965	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223891538	TUMCNNUQTDJKRN-KRWDZBQOSA-N	514.475	3.930	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223963007	OKCRXRFOLGEULF-HSZRJFAPSA-N	554.109	3.847	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224071206	JFSKMULKUGRDOE-QHCPKHFHSA-N	597.734	3.894	0	40	KHAB	
Cc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1	224242073	YRPCVBOISOGLLV-VWLOTQADSA-N	547.677	3.694	0	40	KHAB	
O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1	224731004	BFZQPGCFSRPVNQ-UHFFFAOYSA-N	540.513	3.684	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224742081	BRTADVZYCBXCPQ-SFHVURJKSA-N	536.492	3.691	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225025855	MSVVSAWHUFBVPG-RTBURBONSA-N	538.508	3.856	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225532439	NDLCYPKGMXBFJU-QFIPXVFZSA-N	517.692	3.882	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225663350	FZEIXGITOPHXJB-IBGZPJMESA-N	524.083	3.837	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	225663414	BLEMVUYXRKXWPY-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	260797301	PFPQQPJGQWKENM-JOCHJYFZSA-N	517.692	3.616	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260860688	QOGJCIPCMQSLEH-OAQYLSRUSA-N	523.655	3.616	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	261083320	RPFJFSINORZKED-PMACEKPBSA-N	521.655	3.713	0	40	KHAB	
COc1ccc(CCNC(=O)CN(C2CCCCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1OC	408637276	ZISRYGRPVAYCIP-UHFFFAOYSA-N	504.649	3.703	0	40	KHAB	
O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	408704588	QBVBHDWAPOGXBC-UHFFFAOYSA-N	513.641	3.942	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3Br)c(=O)n2[C@H]1c1ccccc1OC(C)C	409015283	OLSUGKTUNVLSRU-KEQCBNTKSA-N	631.545	3.992	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(OC)c3OCC)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032036	HXIGSVWFOZRTOQ-ASZHOJRSSA-N	736.581	3.761	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1ccccc1OC	409096353	KVYFMQARJXBXLP-ZDGAQAAHSA-N	600.535	3.892	0	40	KHAB	
C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)n1C	409363331	WAVDIVXNUSMSLG-OAHLLOKOSA-N	577.494	3.816	0	40	KHAB	
CCc1nccn1CCOc1ccc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)cc1OC	585270340	BRYABQJDEOIVLZ-MHZLTWQESA-N	516.038	3.829	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4c(C)[nH]c5ccccc45)c(=O)n32)cc1	680383	QBSQMOGYCJZKSP-PNZYDNNZSA-N	501.608	3.985	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1	931176	DODIVKHQNDHUBI-AREMUKBSSA-N	547.612	3.571	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@@H]1c1cccc(OC)c1	2139716	PILIPORTTPKCQO-GTWFGUSFSA-N	558.612	3.854	0	40	KHAB	
CC[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	3238248	GWGCTGSPMLRMGX-QHCPKHFHSA-N	511.582	3.884	0	40	KHAB	
COc1cc([C@H](O)[C@H]2C(=O)OC[C@H]2C2(c3ccc4c(c3)OCO4)SCCCS2)cc(OC)c1OC	5395981	SCWJXLRIZVMXHM-XGRCMKMKSA-N	520.625	3.987	0	40	KHAB	
O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	8685661	KXYRNBBCIXXQTI-SANMLTNESA-N	553.612	3.782	0	40	KHAB	
CC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1C	8692788	CCJFXCZALRJYHZ-INIZCTEOSA-N	510.012	3.846	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)c(C)c3)cc2)cc1	10334434	DIVZUZKNTIATCU-UHFFFAOYSA-N	503.602	3.818	0	40	KHAB	
O=C(OCCOc1cccc(Cl)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	12537450	XTWXDHCOSKNHNB-UHFFFAOYSA-N	509.024	3.587	0	40	KHAB	
O=C(c1ccco1)N1CCN([C@H](c2coc3ccc(Cl)cc3c2=O)c2nnnn2C2CCCC2)CC1	20098011	AQDQCYJVHJPXLD-JOCHJYFZSA-N	508.966	3.688	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1	20454120	YCVHSESKQYVSNS-UHFFFAOYSA-N	520.032	3.594	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C/c3cccc(OC)c3OC)c2=O)=N1	22847064	SEPDSGADSGMUGL-GOOXQAOHSA-N	522.623	3.604	0	40	KHAB	
COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)n2C)cc1	33408055	DONMYCYQKUQWGK-CQSZACIVSA-N	504.012	3.636	0	40	KHAB	
Cc1cc(Br)c(NC(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c(Br)c1	72141340	UYOCMMZTVNPIMP-HXUWFJFHSA-N	523.181	3.688	0	40	KHAB	
COc1cc(/C=C2\CN(C)CC3=C2NC(=S)N[C@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	73257898	XTIAFHJEZZRZLA-KUCZMUFWSA-N	527.643	3.540	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	100074876	ZFEPFRVKDRJZJU-WVWKGNOCSA-N	620.465	3.516	0	40	KHAB	
COc1ccc(CCN(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)Cc2nnnn2Cc2ccccc2)cc1OC	100368645	SXJTYWYOYAEPPJ-UHFFFAOYSA-N	570.650	3.842	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)NC(=O)N[C@@H]1c1ccc(C)o1	102818486	AKZGXDCZEJUKND-HSZRJFAPSA-N	547.495	3.556	0	40	KHAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3N=C(c4cccs4)C[C@H]3c3ccc(OC)c(OC)c3)C2=O)cc1	103139892	NMFALSPQXFOWKS-RBTNQOKQSA-N	548.621	3.919	0	40	KHAB	
COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)n2C)cc1OC	108951698	FDTMALVCVFAOBT-UXBLZVDNSA-N	560.474	3.964	0	40	KHAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	150423751	LLIDXSLTGXJBBQ-MZCDCCSRSA-N	647.427	3.684	0	40	KHAB	
OC[C@@H]1O[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O	150663616	WXWNXVODAVEHEI-AVRSWZDISA-N	702.797	3.501	0	40	KHAB	
COc1ccnc(Cn2c([S@](=O)Cc3nccc(OC)c3OC)nc3cc(OC(F)F)ccc32)c1OC	222412290	BQNKFVSAFVWDEA-DIPNUNPCSA-N	534.541	3.818	0	40	KHAB	in-vitro
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222430626	FTIHHQWOGCJENO-QFIPXVFZSA-N	524.083	3.755	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	222608188	CADLQBFMEUTHHR-VWLOTQADSA-N	572.525	3.910	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	222930286	ORSALEAQOVVDBB-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222957537	DOAWLZLBODLGGY-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223612186	QVYUQCMRLFCERA-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223703352	HXAWHBBHKPQQTO-HSZRJFAPSA-N	545.702	3.726	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223735365	JWVJTBMKTAGWBU-NBGIEHNGSA-N	551.640	3.525	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223855302	PTVLTCXSIQXJLM-CQSZACIVSA-N	612.317	3.917	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	224035896	UDXISMIAWJCILN-KRWDZBQOSA-N	522.067	3.641	0	40	KHAB	
COc1cccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1	224211143	DTIGDCIOAXTRQM-INIZCTEOSA-N	501.432	3.739	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224265054	HVFKGYGJOINNJH-LJQANCHMSA-N	552.093	3.804	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	224379289	FKAAAXQNQDBLJY-XMMPIXPASA-N	503.640	3.766	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224617536	FWCGKFWZLGZWNU-DEOSSOPVSA-N	503.640	3.500	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224635796	TWWRLYNXXCSSNP-DEOSSOPVSA-N	520.095	3.869	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	225043921	RDFRIOVOYANGSO-HSZRJFAPSA-N	567.708	3.885	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)s1	225102686	FYAXIXGIZGJFAM-UHFFFAOYSA-N	520.658	3.562	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225129522	DBSJNYMPVKCXFP-RUZDIDTESA-N	517.692	3.883	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225216288	MHJNFOSMSJMLCN-FQEVSTJZSA-N	579.561	3.928	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225242539	DYGLQIIRGWAHFV-LJQANCHMSA-N	568.534	3.947	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	225418822	MSMZHDSFPABYTC-AREMUKBSSA-N	547.718	3.974	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCO2	225705008	FRMYPMIGONKCJZ-SFHVURJKSA-N	582.517	3.523	0	40	KHAB	
NC(=O)Cc1ccc(NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1	226023824	RJSYVCUFJXAEGN-UHFFFAOYSA-N	524.401	3.990	0	40	KHAB	
CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCCc1ccccc1)c1ccccc1)S(C)(=O)=O	260717042	HVJJRWDYWBDYJF-SANMLTNESA-N	528.074	3.660	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	260871949	LAVYUYRZVPWCEZ-HHHXNRCGSA-N	521.683	3.926	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260905607	OYOOGRJRJKVCTE-OAQYLSRUSA-N	535.682	3.960	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	261026328	WOEKLFPHAWEWOE-OALUTQOASA-N	538.508	3.856	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	261037228	YELFFCQCNWSEDB-CVDCTZTESA-N	552.535	3.980	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccc(Br)cc3)cc2Br)C1=O	408549156	QACIGPYHPAQZIJ-FRKPEAEDSA-N	554.191	3.865	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)cc1	408592214	KSPBAFWYJVKFMK-UHFFFAOYSA-N	525.593	3.854	0	40	KHAB	
CC(=O)c1ccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408687093	UFLWJWSYHQTNDL-JJLZAKATSA-N	522.557	3.652	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408951814	VAJYPYHHGAUHJB-JZRHZWBPSA-N	593.883	3.850	0	40	KHAB	
CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(Br)c1OCC(=O)Nc1cccc(C)c1	409059657	WHYOKUVQNRIXKS-UHFFFAOYSA-N	506.349	3.903	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3OC)c(=O)n2[C@H]1c1ccc(Cl)cc1	409094568	FUTHAPHGBCRTJO-QFVBLGFASA-N	556.084	3.783	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)ccc1OCC(=O)N1CCOCC1	409194302	JSCLGYGMPFXAAM-JLPGSUDCSA-N	553.637	3.560	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1	409388997	FYQSNPWHJDXGKB-UHFFFAOYSA-N	502.633	3.617	0	40	KHAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCCC[C@@H]1c1cnccn1	643558494	NOGRSFRDWFUADR-RUZDIDTESA-N	505.663	3.534	0	40	KHAB	
CC(C)N1CCCN(S(C)(=O)=O)c2cc(Cl)ccc2CN(C(=O)COc2cccc(N(C)C)c2)CC1	643559866	GDLJYVSNYOXSBY-UHFFFAOYSA-N	537.126	3.694	0	40	KHAB	
Cc1ccc(-n2c(=O)c3c4c(sc3n3c(S[C@H](C)C(=O)N5CCOCC5)nnc23)CO[C@H](C(C)C)C4)cc1	1254240	SIQKUFFXLJMGAJ-XLIONFOSSA-N	553.710	3.840	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)N[C@H]3CCCc4ccccc43)c2)cc1	3259588	ICTPGSGAGLCWMF-QHCPKHFHSA-N	510.568	3.552	0	40	KHAB	
O=C(C[C@]1(O)C(=O)Nc2ccc(Br)cc21)c1cccc(NS(=O)(=O)c2ccccc2)c1	6155180	LHYDBXWYLBPMRU-JOCHJYFZSA-N	501.358	3.663	0	40	KHAB	
O=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S@@](=O)C2)c1ccc(S(=O)(=O)N2CCCCC2)cc1	6184154	QMCLJAANFNWIKE-MGBGTMOVSA-N	519.048	3.715	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)o1	6281230	FBLIHJVLFJGMDN-LVXARBLLSA-N	557.636	3.921	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1	7059107	VULYFPUVZSBIHU-DEOSSOPVSA-N	529.622	3.533	0	40	KHAB	
CC(C)(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc4c(c3)OCO4)nc2O)cc1	8757018	BLKOZFTVJHTBLN-UHFFFAOYSA-N	501.586	3.772	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(F)cc1	8918887	KUIWDHMQWYCLSM-SQWSFHKJSA-N	501.377	3.700	0	40	KHAB	
COc1cccc(-n2nnc3c(N4CCN(C(=O)Cc5ccc(-c6ccccc6)cc5)CC4)ncnc32)c1	9851076	YWZOEPVDEBGMMV-UHFFFAOYSA-N	505.582	3.777	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3cccs3)n2)cc1	12704148	BKWUJEGBSYWXPB-XUZZJYLKSA-N	508.648	3.518	0	40	KHAB	
COC(=O)[C@H](CC(C)C)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)c(OC)c1	12895947	MOTOGXKKJSCKMT-NBGIEHNGSA-N	500.592	3.966	0	40	KHAB	biogenic
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	20020651	AXPARUKETVHCIS-UHFFFAOYSA-N	512.428	3.763	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1OC	20111292	BVXDKIKWGLLDBR-MRXNPFEDSA-N	501.432	3.869	0	40	KHAB	
COc1cc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[nH]c2ccccc23)cc(OC)c1OC	20610026	KVMNHGNOKFWQAY-UHFFFAOYSA-N	504.587	3.861	0	40	KHAB	biogenic
CC(C)c1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc(N4CCOCC4)c4ccccc4n3)CC2)cc1	22053387	QZYBTDWWMPLSAZ-OAQYLSRUSA-N	509.676	3.657	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccccc1	34721478	KJSDBRCNJJNWFX-CVGPFBNFSA-N	501.520	3.576	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2	70706178	IWQPULVMROQYLD-ZCTJEENXSA-N	554.990	3.713	0	40	KHAB	biogenic
COc1ccc([C@@]23C=C4[C@@H]5C[C@]6(O)C[C@H]7N(CC[C@]57c5ccc(OC)c(OC)c5)[C@@]4(C[C@H]2NCC3)O6)cc1OC	100069313	FOAPBJMMOXYHAN-LCKKDPCBSA-N	546.664	3.502	0	40	KHAB	biogenic,in-vitro
COCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	100096504	JAZDJRIDIKZWHA-QGZVFWFLSA-N	528.458	3.550	0	40	KHAB	
COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(NC(=S)NC(=O)c3cccc(OC)c3)c2)c1	112244920	KHAYDXYDBQVKGW-UHFFFAOYSA-N	579.704	3.794	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	215928005	KNTIMFCEBJGSQD-UHFFFAOYSA-N	574.652	3.592	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2Cl)cc1	215929362	XRMRUXQPJUHDGL-UHFFFAOYSA-N	550.058	3.722	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	215995331	FKCXBZHRSGSAKR-UHFFFAOYSA-N	583.610	3.921	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	222572448	XODAUQBUMBMBAC-QHCPKHFHSA-N	524.083	3.837	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222584378	RMNFABGDGXJZIJ-JTHBVZDNSA-N	517.692	3.534	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	222942820	UZPRBYNVCIXNIV-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
CCOC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222999267	BKSIGCUBUHAVLX-DEOSSOPVSA-N	509.584	3.570	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC[C@@H]1CCCO1)Cc1ccccc1	223156168	LHCXNSUANUXQND-VMPREFPWSA-N	581.710	3.523	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223173384	ZZFOYKPTUZCGSF-ZWKOTPCHSA-N	566.518	3.750	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	225067848	NVBCJXGADCTPOD-JOCHJYFZSA-N	517.692	3.618	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225153921	PGQRXCPDCDMHKZ-XMMPIXPASA-N	516.708	3.558	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	225474412	UKFHWMJGFXCWFH-SFHVURJKSA-N	562.461	3.947	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)c1	225734707	HCZQMQWDLRRIEN-NDEPHWFRSA-N	551.709	3.874	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)Cc2ccccc2)cc1	226077621	CJZPAHZYGPGWBG-UHFFFAOYSA-N	518.595	3.584	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)[C@H](C)C(=O)NC(C)C)cc1	260744002	NJULXWYAUAYZML-JOCHJYFZSA-N	583.707	3.850	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260808576	SUBPOISXBJAILG-GOSISDBHSA-N	524.083	3.755	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(OC)c1)[C@H](Cc1ccccc1)C(=O)NC(C)C)c1ccc2c(c1)OCO2	260869353	KKPJFUBEYJDPOV-HHHXNRCGSA-N	595.718	3.745	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408861833	GDTNRRYLYTXSLN-VANJFMAXSA-N	574.497	3.533	0	40	KHAB	
O=C(NCCSCc1c(F)cccc1Cl)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	409025935	AWCYYWMAHCUVFB-VWLOTQADSA-N	612.170	3.593	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(C)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409035038	IUVYLQCLXLJJKE-QARYAGPDSA-N	536.650	3.911	0	40	KHAB	
COC(=O)C(=Cc1cc(Br)c(OS(=O)(=O)c2ccc(Cl)cc2)c(OC)c1)C(=O)OC	409063566	CKZJJBJUIMAHJV-UHFFFAOYSA-N	519.753	3.608	0	40	KHAB	
CS(=O)(=O)CC[C@@H](C(=O)O[C@@H](C(=O)c1ccc(Cl)cc1)c1ccccc1)N1C(=O)c2ccccc2C1=O	409182379	KMRVJFFDRWVBGH-LADGPHEKSA-N	539.993	3.907	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@H]1c1ccccc1OC	409273288	JQRNEWWUFIGYMA-YVVITCHPSA-N	575.716	3.955	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)C2=O)o1	409398433	AVZNJGCPXZMBRD-GRSHGNNSSA-N	557.918	3.978	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)ccc3OC(=O)c3ccc(OC(C)=O)c(OC)c3)C2=O)o1	409410608	YKFSXWZITKPUSY-ODLFYWEKSA-N	568.922	3.966	0	40	KHAB	
COc1ccc(CCOc2ccc([C@H](CC(N)=O)c3oc(CN4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)cc(=O)c3O)cc2OC)cc1	524730978	FJDQHIZURKYUKL-CRRLPVGBSA-N	641.721	3.772	0	40	KHAB	biogenic
CCCc1cnc(Nc2ccnc(C3CCN(C(=O)[C@H]4COCCN4C(=O)OC(C)(C)C)CC3)n2)s1	585262929	DYDXBMNKIOWWCB-LJQANCHMSA-N	516.668	3.971	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(-c4ccccc4)c3Cl)c(=O)n2[C@H]1c1ccccc1	651598	BZKBQPSLCXJGDW-FGGAIWKESA-N	504.999	3.556	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc(Br)c4)c(=O)n32)cc1	1828003	LCZBRIHLIUQMHA-VLOXRPPESA-N	527.440	3.958	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2c1CCN(C(C)=O)C2	3007279	XZVLRMVZHACRQD-IAGOWNOFSA-N	547.699	3.748	0	40	KHAB	
O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cccc(S(=O)(=O)N2CCOCC2)c1	3237616	ZMDOWWPJIYYDJO-UHFFFAOYSA-N	510.593	3.694	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)sc2c1CC[C@H](C)C2	3409497	URTGPKQJMQGHMM-AWEZNQCLSA-N	509.584	3.501	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC(C)(C)C)c3cccs3)n2)cc1	6075145	KQVNUMWASWUTKM-VWLOTQADSA-N	562.652	3.871	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N(Cc1ccccc1)Cc1ccc(OC)cc1	6239173	UOMNOMCTZKQHMM-NDEPHWFRSA-N	540.624	3.970	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1OC	6462179	HFTYDEGCKQBXTN-NRFANRHFSA-N	543.621	3.673	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)c1	9193588	WACPMRJGFHMRHO-YWEHKCAJSA-N	529.597	3.518	0	40	KHAB	
Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2CCCN21	9361041	MYUKAGCSYARXIH-PRHHBONVSA-N	500.780	3.842	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)N(Cc3cccnc3)C2=S)cc1	9763784	LHLLHZDXQBNKKS-HSZRJFAPSA-N	518.595	3.798	0	40	KHAB	
COc1ccccc1NC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	15276599	JCHVFIQQFQGZCD-OAHLLOKOSA-N	514.522	3.685	0	40	KHAB	
COc1ccccc1N1CCN([C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1	19826111	HBZNSWXYFUOLBW-NDEPHWFRSA-N	521.625	3.792	0	40	KHAB	
Cc1cccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c12	19826282	DZHQPACJICMPIR-HHHXNRCGSA-N	527.629	3.574	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3cccc(Br)c3)CC2)c1	20018078	WACBUDGHXVPJRH-HNNXBMFYSA-N	511.438	3.744	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	33700737	RDKPGULDSXLRQL-QFIPXVFZSA-N	505.600	3.654	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	33937109	ZALHTMDKRYWOHA-GGAORHGYSA-N	520.565	3.715	0	40	KHAB	
O=C(CC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)COc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1	97995323	XTFGHZUEHYPABC-IZLXSDGUSA-N	558.631	3.808	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2Cl)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N	100285047	BKEDRDYUXKOWQF-QHCPKHFHSA-N	550.040	3.883	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1	100288833	ARAWHPQNUXANKJ-OAQYLSRUSA-N	528.034	3.933	0	40	KHAB	
Cc1ccc(C)c(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC2CCCCC2)c1	100294593	MSBCWBGAOCRHJY-JVKYNMQJSA-N	541.670	3.590	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	100304385	FFCZTBAARLIOCT-FJWZAKCXSA-N	573.465	3.587	0	40	KHAB	
COc1cccc(C(=O)N2CCc3nc4cc([C@H]5CCCN(C(=O)c6cccc(OC)c6)C5)nn4c(O)c3C2)c1	100493026	WGVIAJOBYHVJOR-NRFANRHFSA-N	541.608	3.670	0	40	KHAB	
O=C(O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2cccs2)c2sc(=O)[nH]c2S[C@H]31	100922387	UECRIQBKZVVKJB-LKCMZBTPSA-N	504.655	3.616	0	40	KHAB	
CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1OC	101100486	BUTNEOLYHLKWEV-FNGUVFISSA-N	543.439	3.578	0	40	KHAB	
COc1ccc(-c2noc(Cn3c(=O)c4ccccc4n(CC(=O)Nc4cc(Cl)ccc4C)c3=O)n2)cc1	102089305	FKPZIHOIQNNVFD-UHFFFAOYSA-N	531.956	3.871	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	222377610	DDPSVMIYTQSNTL-CQSZACIVSA-N	520.866	3.885	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	222403836	MDBXZBXONBTEIT-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222581126	PYAHDJAWUNYCRY-LADGPHEKSA-N	501.693	3.834	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cc(Cl)ccc4OC)C3)cc2)CC1	222598175	UHJNEIZJVCWUCW-QGZVFWFLSA-N	521.035	3.983	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCCSc1nc(-c2ccccc2)n[nH]1	222676975	ZBOJHTPHIWXHHU-UHFFFAOYSA-N	509.613	3.560	0	40	KHAB	
Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)NCCCNc1ccnc2cc(Cl)ccc12	222771567	PTNXKEDOTZUACR-UHFFFAOYSA-N	505.040	3.881	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1	222783608	UDGPJVYPJHMKBS-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	222918388	WSWLFNFTBJTROF-QFIPXVFZSA-N	508.084	3.789	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	222944207	MMAQDSVGCABTAG-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223163502	IJXSQLQRTDPUHZ-QZTJIDSGSA-N	584.533	3.564	0	40	KHAB	
CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223299310	RTMPBNOEXQNRMJ-LJAQVGFWSA-N	551.709	3.761	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C(=O)NCCCOC)c2ccccc2)cc1	223307115	GJVASRKISALPKH-GDLZYMKVSA-N	551.709	3.840	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223936610	RSBHVPXRTYYQTI-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	224100185	CIWOMSFTUDQCQH-SFHVURJKSA-N	568.534	3.864	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	224540503	OGKGQQUABIROGN-VWLOTQADSA-N	515.676	3.636	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	224560026	WVROGOWPUBFLLL-SANMLTNESA-N	583.707	3.851	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3CN3CCCC3)Oc3ccc(C)cc32)cc1	224789712	XVHDROCKYSDWIA-NDEPHWFRSA-N	535.666	3.872	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224867561	CISLBTURIMUMFL-OAQYLSRUSA-N	569.655	3.736	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225015025	VOROQLWBVPFKDM-RUZDIDTESA-N	515.676	3.718	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225448794	OARNUGQLIRLWHK-FGZHOGPDSA-N	501.693	3.951	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	225579685	JBQYVSKUZBRXOH-HHHXNRCGSA-N	521.683	3.764	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225708539	YAIYXHVQRJVXTA-QRWLVFNGSA-N	540.469	3.860	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCN1C(=O)c2ccccc2S1(=O)=O)[C@H](Cc1ccccc1)C(=O)NCC(C)C	225758646	CICDGCKQWGISQM-HHHXNRCGSA-N	561.704	3.942	0	40	KHAB	
COc1ccc(CN2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)cc1CO	257282232	OSZAEKBZPSCFPI-GDLZYMKVSA-N	530.109	3.975	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260808808	TXEZOKTZVOKWBT-GOSISDBHSA-N	524.083	3.755	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	260874322	LOPDNCRKNRMAKW-GOSISDBHSA-N	542.073	3.976	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261009231	TWOZRYMSEWYLSX-IRXDYDNUSA-N	572.511	3.863	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)c(OC)c1	408655602	HTSNAYKVWJCIDK-CYBMUJFWSA-N	525.783	3.963	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	408681130	OZFHDCZUSOLGPK-SFHVURJKSA-N	538.041	3.568	0	40	KHAB	
COC(=O)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	408774784	XJDBIKAYZNHEGC-SJJVXOANSA-N	539.613	3.669	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409101176	AHABOQZWFMUFPN-CVMWMZFYSA-N	512.635	3.660	0	40	KHAB	
COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc1OC	409155795	CSAYECKLASROHH-LSCVHKIXSA-N	674.853	3.967	0	40	KHAB	
CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCC(C)CC2)C1=O	409274666	FOAFSWHSPVTTGD-WOJGMQOQSA-N	525.421	3.686	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C3/C(=O)N(CC(=O)OCC)c4ccccc43)c2=O)=N1	409388582	MPYJVNBDOHCDMS-SVNRFNMRSA-N	601.725	3.982	0	40	KHAB	
COc1cc([C@@H](CC(=O)NCCC(=O)N2CCCC[C@@H]2c2cccnc2)c2oc(C)cc(=O)c2O)ccc1O	604405098	QBVRHZRYMRGTFE-FGZHOGPDSA-N	535.597	3.545	0	40	KHAB	biogenic
CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccc(C)cc1	903510	WWYYXJWDIRLEMG-JOCHJYFZSA-N	506.607	3.536	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)N2CCc3ccccc32)cc1	912440	DFZJNTXENNSCRY-MHZLTWQESA-N	524.581	3.741	0	40	KHAB	
COc1ccc2cc(CN(CCc3ccc(OC)c(OC)c3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1	1373011	JQYLDJPWTYOTRV-UHFFFAOYSA-N	558.614	3.973	0	40	KHAB	
COc1cc(C(=O)NCCn2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc(OC)c1OC	2591479	IUTGBRNLUAKTBD-UHFFFAOYSA-N	575.647	3.764	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc2)cc1	2676524	DSWLHIFUWJCZAU-UHFFFAOYSA-N	519.670	3.897	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N	6445463	XPJDKZGYLMYGJE-XMMPIXPASA-N	546.628	3.954	0	40	KHAB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n21	8452493	MQNZMTISKMRFHX-OWXSRONMSA-N	506.624	3.904	0	40	KHAB	
COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCc2ccccn2)cc1	9111092	KRPIZGGKKHUEMG-QFIPXVFZSA-N	506.559	3.581	0	40	KHAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1cccs1	12482900	JDFLANJJPQUYGF-CUNXSJBXSA-N	517.655	3.909	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)o1	12704052	ICMINXLDBQKKOC-XMMPIXPASA-N	504.547	3.682	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cc(C)ccc4C)CC3)cc2c1	19941425	CTAIOFDNVBLZDR-RBJSKKJNSA-N	527.673	3.784	0	40	KHAB	
CC(C)(C)c1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1	20453402	LXPPMFKUDNDZCW-UHFFFAOYSA-N	516.645	3.585	0	40	KHAB	
CCCS(=O)(=O)NC1CCN(C(=O)c2ccccc2C(=O)c2ccc(OCC)c(OCC)c2)CC1	32914558	XJXWUCOKJIJXBM-UHFFFAOYSA-N	502.633	3.649	0	40	KHAB	
CCCC[C@@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O	67910953	GQCJWFPDXATUKS-SJHHVPJISA-N	747.876	3.771	0	40	KHAB	biogenic,in-man
CC(=O)O[C@H]1C[C@@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@H]2OC(=O)[C@]3(C[C@@]45C=C[C@]3(C)[C@@H]4[C@H]3OC(=O)[C@@H](CN4CCCCC4)[C@@H]3CC[C@@]5(C)O)[C@H]12	70692061	BMDQWPICGOIWPR-USIDNGEBSA-N	637.814	3.954	0	40	KHAB	biogenic
Cc1c(Cl)cccc1NC(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21	72332048	YENNBQQVPNYMIJ-UHFFFAOYSA-N	508.962	3.569	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4cc(OCC)c(OCC)c(OCC)c4)o3)cc2)CC1	97963845	BQSLKPKLJJBHHI-UHFFFAOYSA-N	617.681	3.648	0	40	KHAB	
CCOC(=O)c1nnn(CC(=O)N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccccc2)c1C(=O)OCC	98045945	VOPRHVBZKLKKSZ-FQEVSTJZSA-N	554.401	3.772	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)cc1	100335343	CSOQIUXIPHBBIF-PDDLMNHVSA-N	541.652	3.856	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)c1	100626440	CMARPMHSJHWPSW-BTYSJIOQSA-N	559.623	3.527	0	40	KHAB	
COc1ccc(N2C(=O)NC(=O)[C@@](Cc3ccc(C(C)C)cc3)(CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1	100745221	SNOHKUOVOVOBSB-UCSIYHMKSA-N	568.674	3.912	0	40	KHAB	
C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2	100889438	XFSINJHEMLPDRL-UGVAJALESA-N	528.627	3.745	0	40	KHAB	
CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	103141469	YOIGSWKTOGLWQG-UHFFFAOYSA-N	560.650	3.711	0	40	KHAB	
CN(Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1)S(C)(=O)=O	112256831	AGUXJANRBKPZHK-UHFFFAOYSA-N	538.047	3.550	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1	150388165	CRBJTDFGPOICLM-AREMUKBSSA-N	635.699	3.572	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1Cl	222535784	LQQNZOPBAHDHGT-ZBLYBZFDSA-N	584.094	3.860	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222947150	JWMMYTFTEFFJDL-VWLOTQADSA-N	527.618	3.583	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223027625	DUTNTUAGFNUJLQ-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1	223135822	UAZPVXLPLPOTII-MRXNPFEDSA-N	525.465	3.886	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccn1)Cc1ccccc1	223156249	GGTIWOYUAKUOIU-PMERELPUSA-N	588.705	3.939	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223312627	QDESPMVKIMXPMR-SFHVURJKSA-N	543.517	3.940	0	40	KHAB	
CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223437422	STXAHVLIRYCERC-PMERELPUSA-N	597.709	3.912	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223484755	BTCLNRPIJOKIIV-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	223486961	YCDQTIVSGAOFNG-JOCHJYFZSA-N	508.084	3.791	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](C(=O)NCCCOC(C)C)c2ccccc2)cc1	223509078	PRZPHOBMGWLVFI-XIFFEERXSA-N	653.798	3.796	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223573397	WZGNDWWQBLGPRY-OAQYLSRUSA-N	571.671	3.900	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223816748	LBSURMVUWSQBFE-IBGZPJMESA-N	506.068	3.891	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	223883068	XVLBNDIAGVKOMJ-HXUWFJFHSA-N	521.655	3.714	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224936525	HAGZNTOUVNGEMR-QHCPKHFHSA-N	524.083	3.549	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225015449	VZSFGGNOHOGHBZ-XMMPIXPASA-N	545.702	3.726	0	40	KHAB	
Cn1c(=O)sc2cc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(Cl)cc4)c4ccccc4O3)ccc21	225046123	UEUGPDNRRZWATD-FQEVSTJZSA-N	516.000	3.848	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225469432	ODXYQWFTXCRKCF-PGRDOPGGSA-N	538.508	3.937	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225573716	QDQQZWFFFILJLV-XUZZJYLKSA-N	545.702	3.992	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225623227	SMQPLNUTDYGGAL-WZONZLPQSA-N	524.083	3.837	0	40	KHAB	
CN1CCN(c2ccc(NS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4Cl)s3)cc2)CC1	225639733	AVRDPOJJCDUGPM-UHFFFAOYSA-N	527.459	3.650	0	40	KHAB	
COc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c1ccccc1	225685121	QABHXVXBLUYNDB-QHCPKHFHSA-N	537.682	3.875	0	40	KHAB	
CNc1nc(-c2ccc(OC)c(NC(=O)COc3ccc(S(=O)(=O)NCC(C)C)cc3)c2)cs1	226087101	FYGZTODKQUDZEI-UHFFFAOYSA-N	504.634	3.812	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)cc1	227207566	BYXBNRBEEOENIB-YWOJNDSDSA-N	552.071	3.620	0	40	KHAB	
CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(C4CCC(F)(F)CC4)C[C@H]3C(=O)NC[C@H]1O2	253408570	YERCAMBJKOTVLS-CFJXPYFLSA-N	604.739	3.758	0	40	KHAB	
O=C(C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCOCC1	257233869	GRCVARXRTVZQRJ-DEOSSOPVSA-N	537.476	3.548	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260819761	XLYOHWAVSHOTBO-OAQYLSRUSA-N	517.692	3.882	0	40	KHAB	
Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl	260820124	VWKWDHQGPULGPF-HXUWFJFHSA-N	520.095	3.933	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C	260887060	QCZUAWDZTISPOI-LJQANCHMSA-N	538.508	3.774	0	40	KHAB	
Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408689958	ZXNZIAJIVOQAAJ-NFKIQKPMSA-N	525.827	3.948	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(OC)cc3)c2=O)=N[C@@H]1c1ccc(Br)cc1	408728996	ADMLVXCBDFSCDI-CNSVBDKNSA-N	513.413	3.678	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408824735	JECJQOOVGTWROM-QYAMMSNYSA-N	571.051	3.622	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCC)=C(C)N=3)cc1OCC	408913927	VGVAAHCJUJHUJA-GKKFRVOYSA-N	624.712	3.546	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408945280	NSYIHYZQAJWQRZ-LYFUXTGPSA-N	563.857	3.841	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035185	OXFOGHGZSPAVBR-XQAWFANUSA-N	675.554	3.616	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Cc2cccc(Cl)c2)cc1	409065304	FVBXDKFKFIOXDP-UHFFFAOYSA-N	556.084	3.912	0	40	KHAB	
O=C1N/C(=C\c2cc(Br)cc(I)c2O)C(=O)N1Cc1ccccc1F	409075373	XQXSNXUVQPJROL-NSIKDUERSA-N	517.092	3.991	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc5c(c4)OCO5)c(=O)n32)cc1	409082930	UFBGHIMPMLORDK-GVMLUORFSA-N	525.586	3.611	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1OC(C)C	409141234	JBSHLKQHSKUMKT-HAHDFKILSA-N	511.600	3.994	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	409358078	KDHZHLYYPBUVMN-CQSZACIVSA-N	501.996	3.960	0	40	KHAB	
CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)C3CN(C(=O)C(C)C)C3)Cc3ccccc31)N2Cc1ccccc1	643589626	VNDWURDMCDALTJ-WUFINQPMSA-N	516.686	3.919	0	40	KHAB	
COC(=O)c1cccc(N(C(=O)[C@H]2COc3ccccc3O2)[C@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)c1	931394	LKOWEVHDPJSPLJ-SXOMAYOGSA-N	546.624	3.878	0	40	KHAB	
COc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)Nc2ccccc2OC)cc1	1225072	GOICPTNMXFWJOD-UHFFFAOYSA-N	504.572	3.727	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1	2668579	OBVWUNQLPNNLBL-VVOOWDFBSA-N	544.988	3.525	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1ccccc1Cl	2688292	MWGMOGQWJSIOBB-RZXXJPOTSA-N	561.841	3.749	0	40	KHAB	
O=C(OCC(=O)N1CCCc2ccccc21)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl	3244858	MCCXRXFMKHJIRQ-UHFFFAOYSA-N	554.068	3.987	0	40	KHAB	
COc1cccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2-c2ccccc2OC)c1	3632558	FGQNKODEWNITSW-UHFFFAOYSA-N	529.622	3.896	0	40	KHAB	
O=C(O)CC[C@@H](NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1	4916361	CLJOCPIDNYOSAI-SXOMAYOGSA-N	590.629	3.898	0	40	KHAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCC1)c1cc(OC)ccc1OC	6860579	MDAORXDDGABKCC-DEOSSOPVSA-N	551.669	3.851	0	40	KHAB	
O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2)c1=O)NCc1ccccc1Cl	8593752	GACNSDBREYRKTJ-UHFFFAOYSA-N	519.001	3.942	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	8767185	QKLYHJPKRKMSIT-RUCLGXOISA-N	598.725	3.679	0	40	KHAB	
COc1ccc(NC(=O)c2cnn3c2N=C(c2c(O)cc(C)oc2=O)C[C@H]3c2ccc(O)c(OC)c2)cc1	9410243	HODRLCQHIQADDP-FQEVSTJZSA-N	516.510	3.939	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)o1	12477412	BUYCSXUIKCAJRV-HSZRJFAPSA-N	506.538	3.775	0	40	KHAB	
CCOC(=O)C1=C(CSc2nnc(COc3ccccc3Cl)n2C)NC(=O)N[C@H]1c1ccc(C)o1	24928147	INKJTTIVQUWSIP-FQEVSTJZSA-N	517.995	3.912	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	60028605	GAJPGVGBTWMGSK-UHFFFAOYSA-N	561.657	3.761	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	105498917	YKDATDQZZGWBKX-YMSBRDKKSA-N	615.502	3.893	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(I)c3)c(=O)n2[C@H]1c1ccc(C)cc1	105511813	GZXYBXMJWNVRCQ-WLJFKGHSSA-N	574.440	3.720	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccc(F)cc2)cc1	107892105	AEYCTSOOZLNKCQ-UHFFFAOYSA-N	561.657	3.843	0	40	KHAB	
CC(C)(C)c1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1	138594413	RZDPFJLXLBDSAC-OAHLLOKOSA-N	506.386	3.966	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(I)c(O)c(OC)c3)c2=O)=N1	164195995	ZYWAGEMKSVHQNH-RWTNITNYSA-N	664.518	3.915	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223241070	OPXMTTBUZYMJCY-JOCHJYFZSA-N	533.691	3.500	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223690306	REUBYGSSVVSNMH-QFIPXVFZSA-N	552.535	3.980	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2ccc(F)cc2)cc1OC	223846513	XAFWHZZACRENHT-UHFFFAOYSA-N	502.564	3.542	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224170418	HPWFJEMZTQSKOL-QFIPXVFZSA-N	517.692	3.739	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224562376	XXOVDAKRNBZKPG-AREMUKBSSA-N	587.739	3.879	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	224851806	BYIPPZDGYASVRW-NRFANRHFSA-N	571.671	3.982	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224924806	XHJYFPHGZUVOFF-MRXNPFEDSA-N	560.500	3.720	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225046581	RGJJBKOIQNBKGG-FGZHOGPDSA-N	517.692	3.882	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225163276	LXRHTIGZVVPZFF-GOSISDBHSA-N	507.603	3.597	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	225405468	QUVFZVMFMDZECF-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225568769	NIYOIZPACHMAKF-VWLOTQADSA-N	528.074	3.655	0	40	KHAB	
COc1cccc(OC)c1CNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	226003021	WUQVIYPBVIJCJH-UHFFFAOYSA-N	503.020	3.907	0	40	KHAB	
C[C@@H]1CCCCN1C[C@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@@H](O)CN3CCCC[C@H]3C)cc2)cc1	245229396	WQQVWGCGYSSNDT-XPGKHFPBSA-N	560.757	3.748	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1C	260731378	DXORMKYXALCYDK-SETSBSEESA-N	591.730	3.948	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260765657	FMOQUEWRKDNDMR-GOSISDBHSA-N	522.067	3.591	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260896450	DKEVRFQPGYGWCC-MBSDFSHPSA-N	509.619	3.761	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261067036	OXAFUUHMVFBKSF-QGZVFWFLSA-N	554.507	3.556	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1cccc2ccccc12	409041586	ASGZEFNOGBBHND-MKWGYRPRSA-N	514.603	3.969	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC	409102253	YGFIRTACLRQKAG-NLZIUFDSSA-N	647.535	3.734	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)ccc1OC	409106489	MJBZPHGDDOOUFS-QTTRZTASSA-N	565.692	3.528	0	40	KHAB	
COc1ccccc1NC(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1Cc1ccco1	6088776	SWVUSPDPUJEHAE-UHFFFAOYSA-N	513.601	3.697	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1c[nH]c2ccccc12)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N	6461993	NEGSOUSWQJDKJF-HXUWFJFHSA-N	508.604	3.587	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(C)c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC)cc1	8438321	ULQMZQPMYZJURD-MKWGYRPRSA-N	515.635	3.997	0	40	KHAB	
O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2)NCCN1C(=O)CSC1=O	14361092	PRRCFCRAWGVKDS-SSZFMOIBSA-N	505.552	3.673	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4cc(C)ccc4C)CC3)cc2c1	19973258	NXKCFXMBLITZBD-VWLOTQADSA-N	501.635	3.807	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C	22247242	HKRAYAHEGGFCGH-VWLOTQADSA-N	528.074	3.895	0	40	KHAB	
CC(C)(C)NC(=O)[C@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@]3(C)C=C[C@]12O3	33939841	QUSLPIAADKCCHA-KUOMHSFESA-N	514.066	3.744	0	40	KHAB	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OC(=O)c1ccccc1	70669797	LQJFJWAUQYLCIP-YEPDLNCFSA-N	503.551	3.773	0	40	KHAB	biogenic
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2c1CC(C)(C)NC2(C)C	97963586	KGWVSVTXCAXHAM-HOTGVXAUSA-N	549.715	3.744	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C\c3cc4c(cc3Cl)OCO4)c2=O)=N1	207311167	AQMKGHCKDUZHMJ-DKOMQPSQSA-N	541.025	3.969	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222482848	OPKKGDSVJAPWPB-PXDATVDWSA-N	517.692	3.964	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222520612	XDMMUYYRRLQWPF-NZQKXSOJSA-N	533.691	3.500	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222581984	FPJPWNKWIJLFLN-AUSIDOKSSA-N	508.084	3.871	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222721822	SCSYXEYMQGLDIT-QHCPKHFHSA-N	592.501	3.874	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1	223212404	SGWOSLYQWVDCFO-GDLZYMKVSA-N	517.645	3.847	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223516279	OCNPCJNSCJORND-SANMLTNESA-N	602.551	4.000	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223618335	VTYGVHRECZHOGK-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	224071963	FYAGCHRCXLNAKE-QHCPKHFHSA-N	537.682	3.795	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224265110	HVFKGYGJOINNJH-IBGZPJMESA-N	552.093	3.804	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1	224283615	IQQUETJCUAJXJN-UHFFFAOYSA-N	592.139	3.823	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	224577713	VJFNQRFRLKLZBB-HHHXNRCGSA-N	571.671	3.982	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	225018924	AAJKVAGNBXCXKP-FQEVSTJZSA-N	503.665	3.528	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225171676	UKPWPWFUFBLBHO-GOSISDBHSA-N	524.058	3.966	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1	226076996	QBOLUBLQVCWMGS-KCWPFWIISA-N	533.650	3.506	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260937047	NGCXDTKOBKGBGQ-LJQANCHMSA-N	508.084	3.858	0	40	KHAB	
COc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1	409105690	LQPAHLIHZVORGR-UHFFFAOYSA-N	647.131	3.751	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21)N1CCN(Cc2ccccc2)CC1	409198187	ZJJJKPFKIHSRBZ-BDELYBFDSA-N	570.487	3.730	0	40	KHAB	
CC(C)c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2NCc2ccccc2)cc1	575420278	ADLITBQSCNMILO-KAYWLYCHSA-N	512.697	3.956	0	40	KHAB	
CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cc(C(C)(C)C)n[nH]2)CC(=O)N1	643557403	ZOFWLWPOKIASQJ-LJQANCHMSA-N	532.085	3.936	0	40	KHAB	
CC(C)C[C@H]1NC(=O)CC[C@@H](C(=O)NC[C@@H]2CC[C@H]3C[C@H]2C3(C)C)NC(=O)c2ccccc2OC[C@H](C(C)C)NC1=O	643565384	YIAAYQHUVGBKJG-GUGUUQIKSA-N	582.786	3.818	0	40	KHAB	
CCOc1ccccc1N(C(=O)Cn1nnc(-c2cccs2)n1)[C@H](C(=O)NC1CC1)c1ccc(C)o1	1337564	UHGIDILXPUPNFT-QHCPKHFHSA-N	506.588	3.755	0	40	KHAB	
COc1cc(Cn2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)cc(OC)c1OC	2429692	ZMHBLMUAMGFKMR-UHFFFAOYSA-N	541.564	3.900	0	40	KHAB	
CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1	3218032	DTZPVTNWOIJEAW-UHFFFAOYSA-N	539.448	3.563	0	40	KHAB	
CCOC(=O)c1ccc2ncc(C(=O)OCC)c(N(CCCOC(=O)C(F)(F)F)C(=O)C(F)(F)F)c2c1	4352792	QMAHKFNEYIDMBN-UHFFFAOYSA-N	538.397	3.979	0	40	KHAB	
COc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4)CC3)c3nnnn3c2c1	13512621	MPCPFRBBIZSUPV-SANMLTNESA-N	524.633	3.689	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N(Cc1ccccc1)Cc1cccnc1	19973236	LDBZSXFJQUBNOV-MHZLTWQESA-N	509.614	3.965	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1C(=O)N1CCCCCC1	26120619	RXPOCVMATNZRTR-UHFFFAOYSA-N	517.673	3.698	0	40	KHAB	
CC[C@@H](Oc1ccccc1)C(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccc(C)cc4)sc3n2)CC1	35535454	RJZFJYYZVXKXOK-HSZRJFAPSA-N	503.628	3.628	0	40	KHAB	
Cc1ccc(C)c(Cn2nc3n(Cc4ccccc4)c(=O)c4ccc(C(=O)NCC(C)C)cc4n3c2=O)c1	64588050	DFBXYMAPQYBNOZ-UHFFFAOYSA-N	509.610	3.910	0	40	KHAB	
CSc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c1	67870836	PFRDGBFMHBILAL-QMDPOKHVSA-N	507.704	3.521	0	40	KHAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N2CCCCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1	68604688	OAEMIJGSFYIHPW-UHFFFAOYSA-N	619.831	3.778	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	100069240	VOUUHYBWLHGXFZ-XSZPGNIMSA-N	544.585	3.765	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c(C)c1	100284970	TZAAZUWZZIFFPD-XMMPIXPASA-N	529.622	3.851	0	40	KHAB	
CCOc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)ccc1O	100336208	KZGBJOHJZNKLGV-IADCTJSHSA-N	543.624	3.601	0	40	KHAB	
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1)NCC(F)(F)F	102595307	OLZIPXNOYWQFQM-UHFFFAOYSA-N	532.968	3.819	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	105501016	MWVOGBDJFQWJAM-FFMVHGEESA-N	577.840	3.649	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	163228779	KJARGSJQIRMLPL-LYRGBEMXSA-N	634.492	3.819	0	40	KHAB	
Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(Cc4ccc(I)cc4)C3=O)ccc21	205775915	ASJUTTQUKKZWQU-LICLKQGHSA-N	505.337	3.718	0	40	KHAB	
CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1I	205859555	FKTOZPYDKBJLSP-NTEUORMPSA-N	612.227	3.953	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	222497946	KCJIXHYMVMSVNL-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	222509227	QUNOXTLPQDRVGD-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCCc2ccccc2)cc1	222870894	VJYFWBQGIMPOJZ-QFIPXVFZSA-N	539.673	3.833	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	222905276	DZXNEAFRJGPEOP-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
CCNS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)ccc1OC	222913256	UPRVXXYWTMPCNR-UHFFFAOYSA-N	550.058	3.651	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223012537	MQULRIGUUQGRPJ-IBGZPJMESA-N	538.508	3.857	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223250019	HZMWPPBFMZJLNK-DEOSSOPVSA-N	515.676	3.686	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223643795	IBTMSBCWWCNUTI-QHCPKHFHSA-N	517.692	3.800	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223680783	SELQZXDASONLJO-CPJSRVTESA-N	551.640	3.525	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223805362	DJANDVNKZOMQPC-NRFANRHFSA-N	524.083	3.838	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224050627	NVVAGOZAPSHPBY-DEOSSOPVSA-N	501.693	3.836	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224127196	FQMJQOHZRZVQBR-HSZRJFAPSA-N	506.068	3.972	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224233957	AXBMDDGVJOWFTP-XMMPIXPASA-N	525.671	3.786	0	40	KHAB	
COc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl	224287109	RFBOITNDKFSGOV-UHFFFAOYSA-N	622.165	3.832	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)[C@@H](C)C(=O)NCC(C)C)cc1	224469152	ODNXCROKWLRGKD-QFIPXVFZSA-N	613.708	3.990	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224623430	XNOUUNMPBAKQBB-MRXNPFEDSA-N	500.448	3.701	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(F)cc1)c1ccc(Br)c(Cl)c1	224869602	SUNCAFZHXVHBQB-UHFFFAOYSA-N	507.809	3.983	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	224998956	KJPPEPYONRGWIQ-QFIPXVFZSA-N	517.692	3.802	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225215160	ARSAAOODCUVNIA-OAQYLSRUSA-N	538.066	3.558	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225580974	IIDWRFLKIKTJHI-RUZDIDTESA-N	558.100	3.809	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225638164	INHDAQBIMURKFJ-INIZCTEOSA-N	560.500	3.719	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc(C)ccc2OC)c2ccccc2O1	226050612	KMLQQKSJSIFSJI-QHCPKHFHSA-N	545.013	3.820	0	40	KHAB	
O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)Nc1ccccc1OC(F)(F)F	244970263	HQENFPJKVRNARN-UHFFFAOYSA-N	526.515	3.591	0	40	KHAB	
COc1ccc(CN2CC(=O)N3CC[C@@H](CC(=O)NCCN4CCCC4)[C@@H](/C=C\COc4ccccc4C2)C3)cc1	253403773	QKPWXBAMRUVUPS-AEJMGKKRSA-N	560.739	3.713	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)C1	260749317	UTAPGWMTWQWJBL-LVXARBLLSA-N	584.094	3.860	0	40	KHAB	
COc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1OC	260843547	ZNYYFUDVQSKMGQ-GOSISDBHSA-N	512.584	3.548	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	260894100	DDGXDAQDFCTHTG-UXHICEINSA-N	508.084	3.789	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	260916290	GGUZVNNJEMDSLY-MBSDFSHPSA-N	524.083	3.837	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260922134	GUPQORLLDPUZOC-JPYJTQIMSA-N	541.089	3.814	0	40	KHAB	
CC(C)(C)c1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1	408650914	CJORLLUKHZMUNJ-OAHLLOKOSA-N	506.386	3.966	0	40	KHAB	
Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1	408658325	QWSKPBUFNJPPKL-OAQYLSRUSA-N	519.985	3.842	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)c(OC)cc3OC)c2=O)=N1	409043983	NHBHVCJGZQGHPZ-ZRELAVNMSA-N	543.439	3.578	0	40	KHAB	
CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)C2=O)ccc1Cl	409199664	IOOWUVRDQRVQSP-OYKKKHCWSA-N	632.091	3.828	0	40	KHAB	
CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cc(Br)ccc1O	409412667	WEPXLYFDGIHHNJ-UHFFFAOYSA-N	502.438	3.874	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cc3c(C)nn(C)c3C)CCO2)C1=O	643556650	OGVKMIYNIXHIGK-LJAQVGFWSA-N	510.679	3.611	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC)c2ccccc12	2185770	OKZRRKMKBWJCBC-ZGOFBEGVSA-N	544.629	3.977	0	40	KHAB	
CCCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	2645670	ITWLEENCCUHAKO-UHFFFAOYSA-N	582.686	3.792	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2NC(=O)Cc2ccccc2)cc1	2971486	HUUVPSVNPGNHPE-UHFFFAOYSA-N	516.579	3.617	0	40	KHAB	
CC1(C)C(=O)N2c3ccccc3[C@]3(C[C@H](N4C(=O)c5ccccc5C4=O)C(=O)O3)[C@H]2N1C(=O)OCc1ccccc1	5664205	CXGPUZNHLBIXHC-PEQYHHCYSA-N	551.555	3.597	0	40	KHAB	biogenic
O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCSc1ccccn1	6473908	PDANAGWEYPPSDC-UHFFFAOYSA-N	506.447	3.948	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1	7059743	IKEYBQJTQZCVTR-JOCHJYFZSA-N	525.606	3.809	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CCc3ccccc3-4)cc2)CC1	8872453	CWJOUNDYJLVGQO-UHFFFAOYSA-N	526.640	3.624	0	40	KHAB	
COc1ccccc1NC(=O)Nc1nc(CC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cs1	9785037	NPYFXEAQHOKPPQ-UHFFFAOYSA-N	517.614	3.990	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)o1	12482378	RIDUNRUFGGXBDD-LVXARBLLSA-N	505.550	3.537	0	40	KHAB	
O=C(CN1C(=O)CSc2ccccc21)OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2	13063091	MBLNGADVVSUZGS-UHFFFAOYSA-N	510.593	3.735	0	40	KHAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	13712674	HEJPLRGMQZGCQL-HXUWFJFHSA-N	502.058	3.554	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2)cc1OC	17376698	XPXVUFTVLLXKDY-QFQXNSOFSA-N	537.638	3.565	0	40	KHAB	
CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	19855999	NGAPMCLXDJUWKT-UHFFFAOYSA-N	525.627	3.986	0	40	KHAB	
CCCCc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc(N4CCOCC4)c4ccccc4n3)CC2)cc1	22053403	SBCSCIGQUOEKIB-QFIPXVFZSA-N	523.703	3.877	0	40	KHAB	
CS(=O)(=O)CC[C@@H](C(=O)OCc1ccc(Cl)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O	24522235	SBBUVVPVYSEORG-KRWDZBQOSA-N	504.775	3.790	0	40	KHAB	
COCCNC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(SCC(=O)c3ccc(F)cc3)nc2c1	32944280	IJCUKOUPZMBDAV-UHFFFAOYSA-N	505.571	3.935	0	40	KHAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)S(C)(=O)=O)cc1	59886773	WUDGAWPTYOQAOC-MRXNPFEDSA-N	538.047	3.943	0	40	KHAB	
Cc1cccc(C)c1-n1nnnc1[C@H](c1ccc(Cl)cc1Cl)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	97957177	NXKWLMKNJFUVHM-PYZLORERSA-N	526.380	3.542	0	40	KHAB	
CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1	97995447	LENCEFCQRSFUSM-HHHXNRCGSA-N	623.776	3.570	0	40	KHAB	
CCOC(=O)c1cnc(Nc2nc(C)c(C(=O)OCC)s2)nc1CSc1nnnn1-c1ccccc1	100125930	VEHVDXZMVACEMJ-UHFFFAOYSA-N	526.604	3.607	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2snc(C(N)=O)c2N)cc1	100289650	RGERZAGPAXWGAR-DEOSSOPVSA-N	549.653	3.694	0	40	KHAB	
O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCCCN1CCN(c2cccc(Cl)c2)CC1	102755223	XNEJSDIAQXAZTD-UHFFFAOYSA-N	544.077	3.550	0	40	KHAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(OCc3ccccc3)cc2)c(=O)n1CC(=O)N[C@@H]1CCCc2ccccc21	102959452	MWOGKBRUDAAHJY-FCKCPGTNSA-N	568.695	3.855	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)cc1	103049732	YLLMZGOWSWBXSM-UHFFFAOYSA-N	557.694	3.548	0	40	KHAB	
CCN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2)[C@H]1CCS(=O)(=O)C1	103083279	OIBJESGURUBHOT-DNKLCNGGSA-N	510.637	3.976	0	40	KHAB	
CCN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(OC)cc1)CC2)[C@@H]1CCS(=O)(=O)C1	103083982	YXBQCMLWMKVLSM-OYQOIYBLSA-N	534.634	3.923	0	40	KHAB	
CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	222845894	FGXBRUQFCIXBSJ-MHZLTWQESA-N	535.666	3.664	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	222907705	FAAPIGXMZMRQMG-SFHVURJKSA-N	502.036	3.813	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)cc1I	223589163	CODBHBIPAJVUPE-UHFFFAOYSA-N	519.748	3.824	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	223754751	UUSGJEYXHRTDES-SFHVURJKSA-N	508.084	3.957	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224155104	JLBDIPRHILYPDU-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(I)cc1	224588357	WTODOVSUKHFLDP-HXUWFJFHSA-N	510.372	3.622	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224604001	IYLOQUFOGZQTDY-NDEPHWFRSA-N	551.709	3.790	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224627177	KJSWCADVEKDABQ-RUZDIDTESA-N	557.713	3.870	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(C)c1	224684469	PTZPTPDAWIBXOO-IBGZPJMESA-N	538.508	3.774	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224938384	FMJMFWNDJAKOIN-QFIPXVFZSA-N	529.703	3.944	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224939814	GKFXPJMXSCHDRT-NRFANRHFSA-N	545.702	3.644	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	224991396	FVOYNSFCDIFQEW-JOCHJYFZSA-N	553.681	3.843	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225055305	JVYRCZGNEPKDBE-RUZDIDTESA-N	557.713	3.789	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225213251	AQFIMQGPMQQZGX-NRFANRHFSA-N	516.010	3.718	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	225217250	HPJPGMNBHXKWTC-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225359356	ZJKFUKSPBFZVNF-QZTJIDSGSA-N	543.608	3.812	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225433723	BYTOXBLASSBFMV-JOCHJYFZSA-N	538.508	3.591	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	225493447	GOPOCIFYAKYUPS-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225541668	RSJHRZZQFOZEFE-INIZCTEOSA-N	500.448	3.701	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225682172	FPFFMPROQCPLDL-MGPUTAFESA-N	540.469	3.860	0	40	KHAB	
C[C@@H](NC(=S)Nc1nc(N2CCOCC2)cc(N2CCN(c3ccccc3)CC2)n1)c1ccccc1	225959906	OAJVRTXEQRNTEC-OAQYLSRUSA-N	503.676	3.687	0	40	KHAB	
COC(=O)c1ccc([C@@H]2[C@H](C(=O)OCc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCc2ccccc2)cc1	253572265	PZDBGZGMONOKOY-MFUXGYHDSA-N	530.573	4.000	0	40	KHAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c2ccccc2O1	260746069	PXVRFERDFFVQQG-HFZDXXHNSA-N	554.068	3.851	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260860289	HYXNSYCFMHSOQG-HXUWFJFHSA-N	521.655	3.713	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260893677	MHHMJSBWRHCGPQ-LJQANCHMSA-N	527.609	3.969	0	40	KHAB	
Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	408683711	NMYBEKFJEOASBS-MELFWRNSSA-N	523.811	3.724	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408688933	RICSYHMWIAFEIX-RAGBBULCSA-N	537.410	3.658	0	40	KHAB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1	408700941	OSFVSVAEWISHIR-UHFFFAOYSA-N	503.640	3.707	0	40	KHAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704761	SLAXSVKMZNNOPW-INIZCTEOSA-N	610.508	3.814	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	408958895	XGOUCTVOAWTWHW-NRBGUCFGSA-N	659.555	3.908	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409076949	BZEMYTRKLPPIRG-RLGZEVEKSA-N	615.502	3.739	0	40	KHAB	
COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1I	409106408	NCCKISLTRUAIJK-WUXMJOGZSA-N	587.173	3.892	0	40	KHAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c(=O)n21	409117255	QSFBFVJEFVWQDH-JBCNATCCSA-N	602.894	3.934	0	40	KHAB	
COc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)cc1OCCCN1CCCCCC1=O	585281124	WJRDROSHZHINSX-GDLZYMKVSA-N	530.637	3.648	0	40	KHAB	
Cc1c(C(=O)N2CCCC2)sc2[nH]cnc(=NC3CCN(Cc4ccc(OCCCN5C(=O)NC(C)(C)C5=O)cc4)CC3)c12	585294120	OEMJGRSFYRLLSM-UHFFFAOYSA-N	619.792	3.833	0	40	KHAB	
COc1ccc([C@H](CNC(=O)C[C@@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)N2CCCC2)cc1	604404205	LFRZNCFSHYJTOT-GOTSBHOMSA-N	522.598	3.852	0	40	KHAB	biogenic
O=C(NC[C@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2cccs2)n1	887698	DJIMHGGBYXZZOC-RCZVLFRGSA-N	552.607	3.745	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	2186397	XRZRNVBABVRRKB-FGSNJIQSSA-N	512.587	3.650	0	40	KHAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCc1cc(=O)n2cc(Br)ccc2n1	2644279	RNBJYLQWFUTEPT-KPKJPENVSA-N	546.443	3.778	0	40	KHAB	
COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)COC(=O)c1ccc3c(=O)n4c(nc3c1)CCC4)CC2	3387361	NLIQVOGKWVKOKF-LJAQVGFWSA-N	539.588	3.691	0	40	KHAB	
CCCCn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nc2cc(S(N)(=O)=O)ccc21	6095185	BIDZYBREMGRCFW-UHFFFAOYSA-N	522.450	3.547	0	40	KHAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(F)cc2)cc1	6134158	LEWKCOXNAOLKGX-JOCHJYFZSA-N	527.622	3.518	0	40	KHAB	
Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCCN(Cc4ccco4)C(C)C)nnc23)cc1	9831422	BVCSLRKIJDNXBN-UHFFFAOYSA-N	526.641	3.953	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1	12902402	HQVIDFOKGXKXJI-UHFFFAOYSA-N	506.584	3.718	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(NC(C)=O)cc2)cc1OC	17376485	WYRMLBOZVWODIY-NEKDWFFYSA-N	594.690	3.523	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1OC	17376754	VQBXKGHHTZMXLH-LVXARBLLSA-N	537.638	3.565	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4OC)CC3)cc2c1	19940621	CRMNZNZKVBPHHH-SANMLTNESA-N	515.618	3.559	0	40	KHAB	
COc1cc(-c2nc(=O)c3c4c(sc3[nH]2)CCCC4)ccc1OCc1cc(=O)n2nc(C)sc2n1	20858741	HINAQGCWOXEPOG-UHFFFAOYSA-N	507.597	3.891	0	40	KHAB	
O=C(c1cc2cc(Br)ccc2oc1=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	59722843	ADRIDYMKZYASEL-UHFFFAOYSA-N	541.789	3.717	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4c(OC)cc(OC)cc4OC)c(=O)n32)cc1	97959623	FJSZJRQHBXIPGI-YNMQQHPQSA-N	571.655	3.908	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C(C)C)cc2)cc1	100290612	JINATXKAYNRDMI-QPPBQGQZSA-N	535.670	3.939	0	40	KHAB	
CC(=O)Oc1cc(Cc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(OC(C)=O)c2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O	100470263	KJQRNCFSECOCEZ-QPOMSZEMSA-N	606.631	3.751	0	40	KHAB	
O=C(Nc1ccc(I)cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O	101063943	RJUJJZYNJKHBFG-RWAISMCRSA-N	538.385	3.894	0	40	KHAB	
COC(=O)Cn1/c(=N\C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2cc(C(C)C)ccc21	101093770	GSCRBUXDHOBKSL-WCWDXBQESA-N	521.686	3.589	0	40	KHAB	
O=C(CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	101356596	LZHLGIKTCPUDAQ-UHFFFAOYSA-N	534.620	3.997	0	40	KHAB	
COc1cc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC	101671932	OGIRBWABCVNBEI-JZMUPVMCSA-N	557.578	3.866	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	102642885	LDZHCVPIOAAMKX-MFUBYVTQSA-N	601.475	3.503	0	40	KHAB	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)c1	103042454	UXZIKIRHTKZGTA-WORIPGKHSA-N	548.646	3.688	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@H]1C	103133389	KOLKXGMDYPZNQL-AUSIDOKSSA-N	586.740	3.852	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1cccc(OC)c1	111469890	MGSYAYSHGUYBIL-VEOZPNHKSA-N	526.614	3.953	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222702010	PTGRDCDWRJOIHW-ZDUSSCGKSA-N	536.865	3.585	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222894517	OQBADHAGYWHBOL-DEOSSOPVSA-N	539.645	3.852	0	40	KHAB	
C[C@H](NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2	222924795	AYBUKCVZSLRFKK-HNNXBMFYSA-N	512.413	3.813	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	222989507	MUFVFHHOLKAYBN-IBGZPJMESA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223060844	OGJSXSHCVOXXNR-INIZCTEOSA-N	589.350	3.839	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223331147	LYJIGJOJCXBNJL-VWLOTQADSA-N	528.074	3.882	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223763423	FNEIVGZUMXYPRU-QHCPKHFHSA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	223976862	IEPWTVCZXIKTEC-QFIPXVFZSA-N	583.707	3.770	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224038959	VPJREAWIWNFHNN-NDEPHWFRSA-N	581.735	3.945	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224375935	VOTKRYCOCCOIEF-VWLOTQADSA-N	587.645	3.875	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224925149	GPACTKADMMWTGJ-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	225146051	RKJZGCOOUNXXNO-OALUTQOASA-N	524.083	3.837	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225209918	CESRTPGJEUDULP-GOSISDBHSA-N	524.481	3.549	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225314436	ZTNIZXUCYPZVNC-HHHXNRCGSA-N	557.713	3.920	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N1CCN(c2cccc(Cl)c2)CC1	225595284	FCTWUMSNUGTLFA-UHFFFAOYSA-N	506.068	3.805	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260764961	DZSWJBXSWUGTQP-OAQYLSRUSA-N	515.676	3.718	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260810917	UGXHOMBYQXHWOS-HXUWFJFHSA-N	517.692	3.917	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	260911553	FTUDATXBUMNEMM-AVRDEDQJSA-N	524.083	3.837	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	260974458	MZVHYEWDEBBORZ-RTWAWAEBSA-N	533.691	3.582	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)cc1	408684038	JGTIOUTUYMPVIY-GOTSBHOMSA-N	504.539	3.895	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1	408689371	YRKCROHWISUYMJ-MQQADFIWSA-N	504.539	3.584	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)c(OC)c(OCC)c4)c(=O)n32)cc1OCC	408933629	BQCUUQCZOBCRME-JDQXFBDKSA-N	617.518	3.985	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(Br)c(N5CCOCC5)o4)c(=O)n32)cc1	409038360	OMHXHMCGKFDLTF-WLGHQHAYSA-N	616.534	3.778	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(Br)cc1OCc1ccccc1	409141611	JGNCSTQMFTYTNU-CIAFOILYSA-N	547.427	3.932	0	40	KHAB	
COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCCC1	409150771	DTKMAQXSOPVNPU-FQWZWQHVSA-N	621.781	3.919	0	40	KHAB	
O=C(CN1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3)NC1C2CC3CC(C2)CC1C3	2037884828	SOORPZXOYKGCHU-SYTQLVJOSA-N	602.820	3.608	0	40	KHAB	
COC(=O)[C@H](C)Sc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4	1812476	AZIFRKXHAIJRRW-GUYCJALGSA-N	514.629	3.854	0	40	KHAB	
CSCC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	4535845	QVSKZGQYQLYCFO-HRHHFINDSA-N	667.829	3.843	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(Cc1ccccc1F)C(=O)c1snc(C(N)=O)c1N	6074857	GABDUFRCZNLKCQ-IBGZPJMESA-N	518.014	3.915	0	40	KHAB	
CC(C)CCNC(=O)[C@H](CC(C)C)N(C[C@H]1CCCO1)C(=O)c1snc(C(=O)NC2CCCCC2)c1N	6134376	GFOSMCOTJZGBKP-RTWAWAEBSA-N	535.755	3.986	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccc(OC)cc1)C(=O)c1snc(C(N)=O)c1N	6462010	KEIDVVAAKVBORR-OAQYLSRUSA-N	527.622	3.660	0	40	KHAB	
CCN(C(=O)COC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2-c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1	8685056	SJWZJZHTNAQHPP-HSZRJFAPSA-N	546.649	3.897	0	40	KHAB	
COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4c(C)cc(C)cc4C)nn23)cc1	9578581	NULIRGNUPIZAGQ-UHFFFAOYSA-N	504.616	3.761	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1Cl	12486607	JCAYQGRIYXRHPU-CJFMBICVSA-N	525.989	3.741	0	40	KHAB	
COc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2cc1OC	20084094	ARDJRHBQFSRTGP-AREMUKBSSA-N	531.661	3.815	0	40	KHAB	
CN(C)S(=O)(=O)N(Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1)c1ccccc1F	23510860	XWZRNRSMGWDUJW-UHFFFAOYSA-N	510.635	3.597	0	40	KHAB	
COc1ccccc1[C@@H](CNC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O)N1CCCC1	32983089	FITUZFBYVRHFCA-GIGWZHCTSA-N	500.599	3.569	0	40	KHAB	
CCOc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)ccc1O	38145910	ICKQCMUYBHTDJS-RCRUUEGKSA-N	571.634	3.808	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)c2)cc1	59923894	BGNAGHKUACNFLA-UHFFFAOYSA-N	534.059	3.902	0	40	KHAB	
CCn1cc(C(=O)Nc2cccc(Cl)c2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338299	QSRFQTLVGBNKRB-UHFFFAOYSA-N	502.040	3.936	0	40	KHAB	
COc1cccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccc(F)cc2)c1	79112472	ZZMKOVVQXBYWGT-QHCPKHFHSA-N	503.577	3.746	0	40	KHAB	
CCOc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)N2CCc3ccccc32)cc1	97985168	OBUGHJQQIUIQCN-UHFFFAOYSA-N	620.757	3.528	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	100238018	JLEBEJBLYPAJAV-AYMIJMNYSA-N	598.677	3.886	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1OC	100308948	LIDHDEQUJMUZLN-DEOSSOPVSA-N	551.669	3.987	0	40	KHAB	
COc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335110	ZNNMMANATMOFKC-CCLHPLFOSA-N	579.679	3.584	0	40	KHAB	
O=C(OCN1C(=O)c2ccccc2C1=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	101440579	MHXGZJYLAVTOMM-UHFFFAOYSA-N	530.908	3.556	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1	102867505	IRUSOTFJGQTYJZ-BOCITWAFSA-N	507.468	3.579	0	40	KHAB	
CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)Nc1cc(S(=O)(=O)N3CCCCC3)ccc1N1CCCCC1)C(=O)C2	102949309	ALLXTOGAOLYBRM-IBVKSMDESA-N	537.748	3.989	0	40	KHAB	
COc1cc(C(=O)N[C@H](CCSC)C(=O)O[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc(OC)c1OC	102977569	MADZHDKBKPHEDX-MLGOLLRUSA-N	560.456	3.836	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(Cl)ccc3O)c2=O)=N1	103826726	QMRXSYDUXDMQJI-RWTNITNYSA-N	543.041	3.955	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(I)c1OCc1ccc(F)cc1	214679098	VIHMVORESFMRPC-UDWIEESQSA-N	612.417	3.913	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	222556677	BNXCWGUZOVKDOL-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	222608041	FPSDXXDNAWQMCA-DEOSSOPVSA-N	558.498	3.601	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(I)cc1	222929116	IJAHIEXNIHAGTI-AWEZNQCLSA-N	500.764	3.877	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2ccc(Cl)cc2)cc1OC	223906722	UPFKJBSRJITODU-UHFFFAOYSA-N	519.019	3.886	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	223992808	VMRNEAPYPDRGCJ-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	224031452	DRHZVRHTSUUGAH-CQSZACIVSA-N	550.892	3.975	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OCC)cc1	224033135	HFSUSHBRCYMOAG-OAQYLSRUSA-N	571.671	3.982	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224038382	BKXLSIRDEXAZHM-MUUNZHRXSA-N	551.709	3.936	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224220755	IITIXFUAHKKBSR-DEOSSOPVSA-N	503.640	3.766	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224254249	XWLMDSNWJOTGIA-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2)cc1	224369911	IQBAVKCHTHJCFD-UHFFFAOYSA-N	601.747	3.650	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224398826	KCIAIKSGRNEIPS-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224642060	DTSAZQZZXUDLKP-XMMPIXPASA-N	501.693	3.957	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224760248	DBSMVLOIEBDPFT-HHHXNRCGSA-N	554.688	3.603	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224920052	FVDHJHZYXNRTOD-DEOSSOPVSA-N	517.692	3.658	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225125819	IRWFTPDQESDFBK-MHZLTWQESA-N	555.672	3.765	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1	225189445	QRZXRDZIWKZAAZ-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	225199343	SJKWMRVMIXYSFE-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	225503635	IJJQAOUATAEEDK-OFVILXPXSA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225507312	TWTLWEWYXHADGE-XMMPIXPASA-N	558.498	3.601	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225544677	KDAFUOOOIXNSQS-XUZZJYLKSA-N	545.702	3.644	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260787381	MJDICPADASNFKB-GOSISDBHSA-N	522.067	3.591	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1	260994569	OHNRXTHYFUJXMK-LJQANCHMSA-N	566.120	3.989	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3ccccc3OC)CC2)cc1C	408550645	FYMYXKQANHANBK-UHFFFAOYSA-N	537.682	3.594	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1	408694481	IJPONAWSYRDIQO-UHFFFAOYSA-N	529.065	3.782	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl	408715090	QFGXAQQJWBRHGJ-UHFFFAOYSA-N	592.139	3.694	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1cccs1	408784264	PWXJUSZSSXWJMB-WLJFKGHSSA-N	520.588	3.818	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)c(C)c1	408927582	XPNFSNMSFRZGBU-LJQANCHMSA-N	501.630	3.897	0	40	KHAB	
O=C(O)COc1c(Br)cc(I)cc1/C=C1/NC(=O)N(Cc2ccc(F)cc2)C1=O	409009538	AVYVDYGLZWRIPM-GIDUJCDVSA-N	575.128	3.749	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	409157113	UHQFOISZXLQQFL-ATSBRCBQSA-N	700.608	3.588	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(OC)c(OC)c2)c2cccc(Cl)c2)cc1	409176496	PIQPBRASMWCMBW-UHFFFAOYSA-N	519.019	3.920	0	40	KHAB	
Cc1c(Br)ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)c1C	409351064	VUWZZAFDJFWKSC-UHFFFAOYSA-N	506.401	3.994	0	40	KHAB	
O=C(O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1I	409370233	NGYPADIINSEWFB-NVMNQCDNSA-N	704.280	3.980	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1C	409380091	HLFDMCDCSSFRBQ-UHFFFAOYSA-N	537.638	3.556	0	40	KHAB	
Cc1ccc(CNC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)COc3ccccc3C(=O)N2)cc1	643583823	BTMQMIHDISONAD-DOEKTCAHSA-N	564.727	3.596	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc(C)cc3C)[C@H](C(=O)NC[C@H]3CCCO3)c3ccncc3)n2)cc1	903993	HHDINHAYVMNNTK-NAKRPHOHSA-N	539.640	3.730	0	40	KHAB	
COc1cccc(N2C(=O)N=C(O)[C@](Cc3ccc(OC)cc3OC)(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)c1	1323469	OBMKSNSXQAEZGH-RQSLGCGOSA-N	586.645	3.646	0	40	KHAB	biogenic
COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c(OC)c1OC	8451818	XPMGPRPGRNURSR-QFVBLGFASA-N	547.658	3.961	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)c(C(=O)OCC)c1C	9968834	HVMMRMPXYIXXMV-UHFFFAOYSA-N	509.389	3.616	0	40	KHAB	
CCCCc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nnc2-c2ccc(C)cc2)cc1	12541495	QMDKVFHBOWJUER-UHFFFAOYSA-N	518.643	3.540	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(C)=O)cc1	13023812	SBMMVRWJBTZEEC-SANMLTNESA-N	513.602	3.864	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)CC)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1	13024437	BQDFSRUVFBYVBP-BKMJKUGQSA-N	507.635	3.884	0	40	KHAB	
CCCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(OCC(N)=O)cc2)s1	16742611	SIOJSOBXEMSKGU-FQEVSTJZSA-N	510.959	3.864	0	40	KHAB	
COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)c1	19856161	NZQDVXXRABTDJA-UHFFFAOYSA-N	518.975	3.978	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2cc(C)cc(C)c2)cc1OC	20239452	ATMHJEIDPRNYLB-UHFFFAOYSA-N	515.657	3.819	0	40	KHAB	
COc1cccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1	24192866	WMCFQQWEVPMDBW-QFIPXVFZSA-N	513.388	3.832	0	40	KHAB	
CC(=O)c1cccc(NC(=O)c2sc(Nc3ccc(C)cc3)c(C(=O)NCCN3CCOCC3)c2N)c1	32704535	DCLPPCWJKLGOFW-UHFFFAOYSA-N	521.643	3.899	0	40	KHAB	
O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1)c1cccc(S(=O)(=O)N2CCOCC2)c1	97979257	XKRMMINWOYXSMS-VLLIAGFFSA-N	579.631	3.874	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1OC	100289672	KAFMXWMEQZLVFZ-DEOSSOPVSA-N	551.669	3.987	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1OC)N(C[C@H]1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1	100416434	MSIMMPOEJAOHQA-CLOONOSVSA-N	544.649	3.773	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	101111334	UCAKZIJOXGZYRH-OVDFTCDZSA-N	534.572	3.569	0	40	KHAB	
Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2ccc(C(=O)NCCc3ccccc3)cc21	101433012	WFTJXZOCHHEECN-UHFFFAOYSA-N	536.588	3.724	0	40	KHAB	
COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccc(OC)c(OC)c3)C2=O)cc1	103139894	NMFALSPQXFOWKS-PIKZIKFNSA-N	548.621	3.919	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	112247454	CZWCRSJYQMRTST-UHFFFAOYSA-N	561.682	3.568	0	40	KHAB	
CCCC[C@@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(OC)cc2[C@H](c2ccccc2)N1	168043656	CZGVOBIGEBDYTP-NSOVKSMOSA-N	546.686	3.908	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222517805	VQEDBGBTCFRGGA-SQJMNOBHSA-N	517.692	3.800	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccc(Cl)cc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1OC	222783962	QYHHWNWNNGLKLF-QFIPXVFZSA-N	602.153	3.895	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222827973	JUYMFHMDJGEKJZ-HSZRJFAPSA-N	568.534	3.864	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222839488	QUADGUVMYPWSFB-XMMPIXPASA-N	503.665	3.573	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222853777	AXPBWTLQKKRHFV-VWLOTQADSA-N	544.073	3.501	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223213424	LVHPLGIVVVNBAJ-IBGZPJMESA-N	537.963	3.817	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223398893	BQPLFSJTBKZEMQ-SANMLTNESA-N	575.106	3.868	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223578676	NEZQQRNIIJSLTB-QFIPXVFZSA-N	538.508	3.939	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	223743678	BPFQJXIUFYYBNQ-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223947732	FYIOVRUCHBJYCU-INIZCTEOSA-N	544.899	3.812	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224605645	OXQGNSPUEWKPOQ-VWLOTQADSA-N	501.693	3.957	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224614572	QJEIKJFJKUVDJN-RUZDIDTESA-N	515.676	3.543	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224938880	WEIRLKDIHVEAQA-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225186154	PWPVROORTOZMMV-MRXNPFEDSA-N	516.010	3.718	0	40	KHAB	
Cc1cccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)c1C	225223610	YXWHCSIJOGDRGM-UHFFFAOYSA-N	507.678	3.663	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225339942	FRCFJXHKFMZUSV-HZPDHXFCSA-N	540.469	3.860	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225506609	KKASPBPDNRANIT-RUZDIDTESA-N	528.074	3.801	0	40	KHAB	
O=C(O)[C@@H]1Cc2c([nH]c3cc(-c4ccc5c6c([nH]c5c4)[C@@H]4CCC(=O)N4[C@@H](C(=O)O)C6)ccc23)[C@@H]2CCC(=O)N12	226327366	SLJZXEUQNITRKF-NEWJYFPISA-N	538.560	3.662	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1	260751343	QGUUPFXDZQXXGY-QGZVFWFLSA-N	514.475	3.864	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1	408639642	GJQOLHZUDFTTQB-NXEUSJOTSA-N	521.367	3.719	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)cc(I)c4O)c(=O)n32)cc1OCC	408931967	AHAXLEQGIZMSIE-PKZJLGKPSA-N	732.334	3.730	0	40	KHAB	
CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n21	409011476	FQPGDEXIFYBBOK-ASSGYOTOSA-N	566.676	3.539	0	40	KHAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NCCOC)c4c(CC)cccc34)N(C)C2=S)cc1	409138479	CKTIXFCCYNDSSF-JLPGSUDCSA-N	520.655	3.969	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(C)n4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	409160748	ITKLPLMFBFIRCY-ZBXXMNEPSA-N	562.673	3.958	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409175086	PQOLEJXEACVIKD-LHMNITIUSA-N	638.746	3.510	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)c(Br)cc1OCC(=O)OC	409242252	WIFVMKWAHJFIAV-GIJQJNRQSA-N	503.349	3.801	0	40	KHAB	
CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409388548	MHOOCPZCPPBBEU-PIJNJCDPSA-N	575.687	3.721	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)ccc3OCC(=O)Nc3ccccc3)C2=O)o1	409402562	WSXNFDMATLDZQK-UNOMPAQXSA-N	554.353	3.939	0	40	KHAB	
COc1ccc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)cc1OCCCn1ccnc1C	585273147	QXQAVEVDBBQWJQ-MHZLTWQESA-N	516.038	3.965	0	40	KHAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N1	643572101	NHPIEDYERAHQHA-LENAEUCASA-N	731.866	3.613	0	40	KHAB	
COc1cccc(-c2ccc3c(c2)OCCC2(CCN(Cc4cccc(F)c4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1	1548888785	APEHTKWFWMTUOQ-IAPPQJPRSA-N	609.720	3.559	0	40	KHAB	
CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@]1(C)CC[C@]2(C(C)C)OC(=O)CC[C@@]2(C)[C@@]1(O)C3	1772591073	DQQRQQPWWDTPGH-JAIVWXQWSA-N	502.560	3.512	0	40	KHAB	
COc1ccccc1C(=O)N/C(=C\c1ccc(Br)cc1)C(=O)N[C@@H](CCSC)C(=O)O	9183487	VLJZVRJZYNPUBU-XIDKLXSXSA-N	507.406	3.551	0	40	KHAB	
CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(C(C)=O)CC2)cc1Br	9906158	XGJMULHQUQDQAN-UHFFFAOYSA-N	504.381	3.555	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)cc2)cc1	12481487	YWHGJFYJHZDQDV-IRPSRAIASA-N	527.625	3.814	0	40	KHAB	
C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1	13024166	FACJLGXUVVXWOR-MRXNPFEDSA-N	510.454	3.570	0	40	KHAB	
Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1	13640599	XXFGAARLTYBZGZ-UHFFFAOYSA-N	501.391	3.830	0	40	KHAB	
Cc1cc(OC[C@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)ccc1C(C)C	19901370	GSDHJKPICMYLOA-XMMPIXPASA-N	515.654	3.925	0	40	KHAB	
Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2c1	20079662	MQDGFHGSIKLMML-FIPFOOKPSA-N	527.673	3.839	0	40	KHAB	
Cc1ccc(C(=O)N[C@@H](NC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1	26841560	FHNNLNVJOSXFHS-NBQZKYEYSA-N	513.878	3.577	0	40	KHAB	biogenic
COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1OC	30868771	YDGSURWJBIAPKG-UHFFFAOYSA-N	523.611	3.604	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](CC(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712230	YTXRGEUFEWAHGI-POMQSVLWSA-N	562.626	3.943	0	40	KHAB	biogenic
Cc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccco3)N3[C@H]4C(=O)N(c5ccccc5C)C(=O)[C@@H]4[C@H](c4ccco4)N3[C@@H]2C1=O	98045802	VXXFJWBXGWIEAH-BYECRERDSA-N	562.582	3.934	0	40	KHAB	
Cn1c(=O)c2c(nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O	101341001	YPAIOEMTLYSBHP-UHFFFAOYSA-N	552.654	3.528	0	40	KHAB	
O=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2cc3c(cc21)OCO3)Nc1ccccc1C(F)(F)F	102089423	RPVBBTWRQPGJEV-UHFFFAOYSA-N	565.464	3.648	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	108215167	AGFYSRULDDUAFI-LWUPDDLQSA-N	536.650	3.948	0	40	KHAB	
CCOc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(=O)(=O)c2ccc(Br)cc2)cc1	150403420	URBJOFNQSNCIPN-UHFFFAOYSA-N	636.590	3.885	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222461355	ZQRBELPGBOCWAP-XMSQKQJNSA-N	568.534	3.946	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222521352	ZVCHQQGXLGNIAE-FDDCHVKYSA-N	554.109	3.845	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)cc2)cc1	222698910	BKFMCUHDXHOCHB-UHFFFAOYSA-N	523.611	3.678	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCCc2ccc(OC)cc2)cc1	222871108	VEEZWHSMPQDUPX-JOCHJYFZSA-N	569.699	3.841	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	222893699	WLXYWWJFETZMHZ-OAQYLSRUSA-N	511.619	3.535	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1cccnc1)Cc1ccccc1	223156343	LRGVSACHKPVCEM-PMERELPUSA-N	588.705	3.939	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C(=O)NCCCOC)c2ccccc2)cc1	223307175	GJVASRKISALPKH-LJAQVGFWSA-N	551.709	3.840	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223430064	YATKBAUGRMFYLJ-QHCPKHFHSA-N	519.639	3.516	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223527378	GBCCZQYSERXCIT-DEOSSOPVSA-N	616.534	3.720	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223692805	QYFSQMAUZAYETR-JOCHJYFZSA-N	538.110	3.879	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223742678	UTVWBXHQQGDRQN-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224469235	YSNOBBLKIUJUIY-IBGZPJMESA-N	568.534	3.722	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1	224648783	RRMIQAIQOKMXPW-NRFANRHFSA-N	571.671	3.980	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224700126	XNXCTEBVZMRBIN-JOCHJYFZSA-N	517.692	3.883	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	224829562	UVGROJDYFDGOAC-NDEPHWFRSA-N	551.709	3.934	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(I)c1	224963617	NIEVNDFELXCIQH-UHFFFAOYSA-N	500.358	3.727	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1	225186152	XJECTLWBQMUGSR-IBGZPJMESA-N	500.020	3.699	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(I)cc1	225466753	GOVJOHRLSWJPMB-CYBMUJFWSA-N	531.188	3.596	0	40	KHAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1	226030075	ILSXUNUYKHYRCW-UHFFFAOYSA-N	570.520	3.587	0	40	KHAB	
C[C@H](O)Cn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)nc2ccc(Br)cc2c1=O	245263487	AHKGIAGIUOKOKS-ILXRZTDVSA-N	502.434	3.998	0	40	KHAB	
CC(C)Cc1cc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)n(C)n1	257301078	RWXAZJCLODHLFP-NDEPHWFRSA-N	530.113	3.738	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4nc(C)cc(O)n4)c3)C2)cc1Cl	260723216	XHGITBUIYHENAA-KRWDZBQOSA-N	517.007	3.859	0	40	KHAB	
C[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1)c1ccc2c(c1)OCCO2	260834446	MBHBWSCTZWJRBU-VOIUYBSRSA-N	514.987	3.945	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2n[nH]c(-c3cccc(NC(C)=O)c3)n2)sc(C(C)=O)c1C	408637203	HIVLFYQYTOKLPQ-UHFFFAOYSA-N	501.590	3.910	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)cc2)c(OC)c1	408695553	REFYLIRKIAVKPQ-UHFFFAOYSA-N	573.693	3.685	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)CC1	408700485	GSLWVAPJURHOPQ-JOCHJYFZSA-N	515.676	3.577	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cccc1OC	408784916	WPCVVYLAIQDNJT-GBIJUZDQSA-N	613.692	3.833	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1	409080994	OSDUXDGEWLNUKF-JSXXSUDDSA-N	659.555	3.910	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	409358075	KDHZHLYYPBUVMN-AWEZNQCLSA-N	501.996	3.960	0	40	KHAB	
COc1ccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](CC(C)C)NC(=O)C2)cc1	643557036	UIJQGFLSAIWBPN-NRFANRHFSA-N	516.038	3.924	0	40	KHAB	
CNC(=O)C[C@@H]1C[C@@H](c2ccc(F)c(F)c2)[C@H](NC(=O)c2cc(-c3c(Cl)cnn3C)c(Cl)o2)CN1	1775937500	SXDPQGRNHSLZPC-ZJNRKIDTSA-N	526.371	3.645	0	40	KHAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c1CCN(C(C)C)C2	3007134	KEHSRIFBGBTAER-UHFFFAOYSA-N	519.689	3.974	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC(C)(C)C)c3cccs3)n2)cc1OC	6075143	PBJDFQUPSHTSMB-SANMLTNESA-N	592.678	3.879	0	40	KHAB	
O=S(=O)(c1ccccc1C(F)(F)F)N1CCC(c2nc(O)c3nnn(Cc4cccc(F)c4)c3n2)CC1	6173214	OOXRYXVVBFTAJZ-UHFFFAOYSA-N	536.511	3.701	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1	6462029	GYCZZFPNMVRFLS-HXUWFJFHSA-N	513.595	3.665	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2ccc(C)cc2)cc1Br	10450093	LCYIMLCKNZZFPH-UHFFFAOYSA-N	524.481	3.564	0	40	KHAB	
NS(=O)(=O)c1ccc(-n2ncc3c(O)nc(SCC(=O)N4N=C(c5cccs5)C[C@H]4c4ccc(F)cc4)nc32)cc1	10708620	YHEPBJSEXCFXCM-NRFANRHFSA-N	609.690	3.839	0	40	KHAB	
Cc1onc(-c2ccccc2Cl)c1C(=O)NCCn1ncc2c(=O)n(Cc3ccc(F)cc3)cnc21	12071774	SBGIVYWSWRJGFP-UHFFFAOYSA-N	506.925	3.827	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@H](C(=O)NC(C)(C)C)c3ccc(O)cc3)n2)o1	12477480	XFCRSIGOEJVGBO-DEOSSOPVSA-N	520.565	3.771	0	40	KHAB	
CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCNS(=O)(=O)c1ccccc1C(F)(F)F	13012063	FUHWCBSXQOWJRU-UHFFFAOYSA-N	512.337	3.778	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)c(OC)c1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13024118	FHDUGLYNWMXXQB-RXFWQSSRSA-N	523.634	3.502	0	40	KHAB	
COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccc(OC)cc4)CC(=O)N23)cc1	16042584	MYSLWAXOJWKEKO-UHSQPCAPSA-N	523.589	3.891	0	40	KHAB	biogenic
CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc(C)cc1	19856845	KINQGCXDFVZIOM-UHFFFAOYSA-N	525.627	3.986	0	40	KHAB	
COc1ccc(CCNC(=O)CCCn2c(SCC(=O)NC3CCCCC3)nc3cc4c(cc3c2=O)OCO4)cc1OC	29748870	BJKZIGQNCXZBMX-UHFFFAOYSA-N	610.733	3.823	0	40	KHAB	
O=C(NCc1cccnc1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	30855669	FEDBDLMUYRAQSZ-DEOSSOPVSA-N	520.655	3.625	0	40	KHAB	
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(c2cccc(OC)c2)[C@H](C)C1	35369363	YCAOJENIDDZZCH-OAHLLOKOSA-N	515.408	3.875	0	40	KHAB	
Cc1ccc(OCC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(Cl)c5)sc4n3)CC2)cc1	35535466	FJFQIYLVSFTXKE-UHFFFAOYSA-N	510.019	3.503	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccc(OC)cc2OC)cc1	41124379	MSGHQMZZPYJENP-UHFFFAOYSA-N	523.571	3.547	0	40	KHAB	
COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1OC	44901594	XAICHNXJODKHQJ-UHFFFAOYSA-N	501.432	3.869	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1	59837644	QITNTCMUPDALEV-UHFFFAOYSA-N	570.520	3.751	0	40	KHAB	
COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCC(=O)N[C@H](c3ccccc3)C(C)C)nc2c1	62564009	IWCDRNIUEAMHTK-RDPSFJRHSA-N	509.628	3.968	0	40	KHAB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	70670223	ZBWAKFNKDRNXJH-CWGNPYGMSA-N	548.680	3.989	0	40	KHAB	
CCCOc1ccccc1[C@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C\c3ccc(OCC(=O)OCC)c(OC)c3)c(=O)n21	97959587	KKUJVUBPSQNPSO-FBRKSOCZSA-N	594.686	3.538	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(=O)c4ccco4)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	100304789	MHXHIHIOFQFPEF-OWXSRONMSA-N	544.585	3.619	0	40	KHAB	
C[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1	100380648	NNPIPOHDQNEIQO-NLFFAJNJSA-N	545.683	3.966	0	40	KHAB	
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)c1cc(I)c(O)c(I)c1O	100556292	ZABUKKKHIARDJH-GFCCVEGCSA-N	596.111	3.809	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1	100618241	CMQCYPWLAYCXQM-CNSVBDKNSA-N	590.439	3.507	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	101393578	YAPHKTAXQNRXCF-CVRJGYJLSA-N	585.414	3.827	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)sc2c1CC[C@@H](C)C2	102778063	JFXQBLBLCJIELS-JLHGSKIFSA-N	550.699	3.923	0	40	KHAB	
O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	103085835	IAVIESOQBJUDRB-UHFFFAOYSA-N	541.680	3.748	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	103750951	MGHSUEXPZPVHMJ-SPVXFMEISA-N	557.024	3.588	0	40	KHAB	
Cc1ccc(S(=O)(=O)OCCOc2ccc(S(=O)(=O)N(Cc3ccccc3)[C@@H](C(=O)NO)C(C)C)cc2)cc1	141507863	IBVQTYQWCWLOAY-AREMUKBSSA-N	576.693	3.500	0	40	KHAB	
CC[C@H](c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)n1Cc1ccccc1)N(C)C	195529313	JNLWXNUPEATLCE-STWLZBDKSA-N	586.784	3.868	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222518247	VIWYFAPEYOPPRC-WZONZLPQSA-N	524.083	3.837	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222524452	SIEKTDLDZDEJIH-NRFANRHFSA-N	524.083	3.755	0	40	KHAB	
C[C@@H](C(=O)NCc1ccccn1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222813743	ZMHZZIMWDCAMKK-FQEVSTJZSA-N	555.100	3.842	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccc(OC)cc2)C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1	222964945	SLUUCGVQWSBSHI-HSZRJFAPSA-N	593.746	3.853	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223028773	HTLRGQOFAIKVPZ-KRWDZBQOSA-N	542.471	3.688	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223068304	SFDYBJKPASEFOI-DEOSSOPVSA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223102089	VIYMWRIJZATGEC-VWLOTQADSA-N	558.100	3.891	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223163353	QFSWZFDFUMQECA-QZTJIDSGSA-N	584.533	3.564	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223440668	DNIJBYPEOSFBFG-SFHVURJKSA-N	543.608	3.814	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223994783	DTXKIFUOBFKFKK-AREMUKBSSA-N	525.646	3.758	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224222495	UTVIZBHXQZSNDG-SANMLTNESA-N	527.687	3.830	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224310258	WWUQOPOBNVCZBQ-SANMLTNESA-N	543.636	3.897	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224316808	VCZHOJOLFYGZDZ-MHZLTWQESA-N	572.678	3.744	0	40	KHAB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224334634	AAXNROMPBCQZLU-JOCHJYFZSA-N	578.540	3.518	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224626078	UVGLOWHMBSMLNH-DEOSSOPVSA-N	521.630	3.640	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224649245	KMUXRKRFMGDOEZ-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224906944	LEZYQFCGWFRVON-VWLOTQADSA-N	575.728	3.592	0	40	KHAB	
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(I)cc3)s2)c1	225119309	MQVAYRKBASRKAU-UHFFFAOYSA-N	500.343	3.504	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225277281	MYKUTQSVBGCVLB-VWLOTQADSA-N	513.635	3.933	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	225453871	KJJMEZDVLNGYQX-ZDUSSCGKSA-N	551.290	3.685	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	225454122	MPHKODDBYIHZHP-LJQANCHMSA-N	574.497	3.816	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	225542719	YJQKKCATSGREOD-MHZLTWQESA-N	521.683	3.927	0	40	KHAB	
COc1cccc(CN(C(=O)COc2ccc(I)cc2)[C@@H](C)C(=O)NC(C)C)c1	225663635	MYHJRZOOZWIJCZ-INIZCTEOSA-N	510.372	3.621	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc(Cl)cc1)N1N=Cc3ccccc3[C@@H]21	247862988	WPIIFKRMOLIXKH-UARRHKHWSA-N	513.937	3.888	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1	260855993	IMEHQFQTWHOKTJ-OAQYLSRUSA-N	514.475	3.875	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260912021	QZPFJGPJVBEQCB-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
CCn1c(=O)n(CC)c2cc(NC(=O)CSc3nnc(CN4CCOCC4)n3-c3ccc(Cl)cc3)ccc21	408544713	WZNXXNMPZTUBSX-UHFFFAOYSA-N	556.092	3.640	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1	408613841	WIYVGGCRNLNLPN-UHFFFAOYSA-N	570.620	3.810	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccc(F)cc2)cc1	408625789	UFBADMINAYYZGT-QFIPXVFZSA-N	525.602	3.877	0	40	KHAB	
CCc1nnc(NC(=O)CSc2nc3ccc(NC(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C(=O)O)cc3s2)s1	408748905	CRHHNSSDIVVYLL-LSLOVBDISA-N	515.642	3.902	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408763879	LAZOFOPAORKFEJ-LRUGRNCASA-N	584.650	3.724	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408768694	JTZWCWLXZFVPEW-ZYDFGXJWSA-N	633.517	3.604	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408936704	IISIMKSGMJIHRZ-ZKZBLMLZSA-N	615.104	3.799	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408948408	RLOIEWWAEJKHGS-JUTHHCEFSA-N	507.999	3.860	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408979769	OLTNVSGZKZLHHU-UHFFFAOYSA-N	526.611	3.753	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c2=O)=N1	409035070	IVRPJJQLVVVQPF-VTCDDQIKSA-N	547.416	3.569	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409099744	LJICAFKUZINFDX-ZDGAQAAHSA-N	600.535	3.892	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)N(CC)CC)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409158972	PRRBHKIZDIMQPA-DEEXRAKPSA-N	698.842	3.902	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	409163500	SLFQGABOMOADRH-QAYABBAVSA-N	714.635	3.978	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	409275525	VKZUNHCTQXONFU-WALVNQSHSA-N	581.691	3.653	0	40	KHAB	
CC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)NCCN3CCN(c4cccc(Cl)c4)CC3)nnc12	585148586	HBIDJWPHMCDAPW-UHFFFAOYSA-N	550.107	3.615	0	40	KHAB	
CO[C@@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]45O[C@@]46CC[C@@H](C(C)=O)[C@@]6(C)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@H]35)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1O	585665964	DAXMBTMYJCYTRG-RUKXPSRRSA-N	780.949	3.631	0	40	KHAB	
C[C@H]1C(=O)N(C)CCCCN(C(=O)CCCc2cn[nH]c2)CCCCOc2ccc(Cl)cc2C(=O)N1C	643558322	CCLXQQDOHCYDRO-FQEVSTJZSA-N	532.085	3.786	0	40	KHAB	
CCOc1ccccc1C(=O)N1CCC2(CCCCNC(=O)c3ccccc3OCCN(C)C2=O)CC1	2037885098	YIBXUMUDXGWXAD-UHFFFAOYSA-N	507.631	3.759	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)c(C)c3)cc2)n1	674660	XNKDYPWOIREYOT-UHFFFAOYSA-N	505.394	3.983	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	2164099	OCRJLNHSESZFBE-CVGPFBNFSA-N	543.041	3.868	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	8438731	GTBIOFKBSZPREX-CBYYHRJHSA-N	522.623	3.523	0	40	KHAB	
CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(C)=O)CC2)cc1Br	8897412	DANRDWJDHRMYQD-UHFFFAOYSA-N	505.438	3.643	0	40	KHAB	
COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C=O)CC2)c1	9225233	CXSYBXDDFZSUTE-LJAQVGFWSA-N	508.578	3.689	0	40	KHAB	
O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	12546941	BCTMYCPVWKUSNN-OAQYLSRUSA-N	508.625	3.835	0	40	KHAB	
Cc1c(NC(=O)[C@@H](C)OC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c(=O)n(-c2ccccc2)n1C	13128447	ZLSYBAUTBOTJIZ-HXUWFJFHSA-N	522.565	3.916	0	40	KHAB	
Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)cc2c1	19941618	QKOQISVCOQQQDH-RBJSKKJNSA-N	527.673	3.839	0	40	KHAB	
Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(S(=O)(=O)c5cccc(F)c5)CC4)cc3)o2)cc1	32808702	CZKFEJLZLVGELT-UHFFFAOYSA-N	506.559	3.998	0	40	KHAB	
CCOc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)ccc1O	38145908	ICKQCMUYBHTDJS-CHJDUVSTSA-N	571.634	3.808	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O	70697625	IOSRRQIAKBTPCU-XKKSJELASA-N	529.980	3.603	0	40	KHAB	biogenic
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O	70705829	YCGSGWVEFHDMJF-SFDBNFMMSA-N	554.990	3.776	0	40	KHAB	biogenic
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1N	100323909	WQZFXLHNVRIBJX-QFIPXVFZSA-N	537.548	3.513	0	40	KHAB	
COc1ccc(CNC(=O)CCCCCn2c(SCC(=O)Nc3cc(C)[nH]n3)nc3cc4c(cc3c2=O)OCO4)cc1	102755732	QEWCNNPECWSWGB-UHFFFAOYSA-N	592.678	3.773	0	40	KHAB	
COc1ccc(CCNC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1	108449396	WDISPTSTIMTQEG-VWLOTQADSA-N	575.662	3.642	0	40	KHAB	biogenic
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	112254036	MHPXRZSLZXBMKL-UHFFFAOYSA-N	533.647	3.999	0	40	KHAB	
COC(=O)Cn1c(=O)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2cccc(C)c2)c(N)n(Cc2ccccc2)c1=O	150489817	SIYLWAUMHRJHDU-UHFFFAOYSA-N	631.114	3.998	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2ccccc2O1	222729642	DHKGEBGWEVGDJO-QFIPXVFZSA-N	550.511	3.852	0	40	KHAB	
C[C@@H](C(=O)NCc1ccccn1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222876612	IOMSMZJMOYGCES-QFIPXVFZSA-N	552.672	3.672	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223254082	BWHYEJPBJKJIJJ-HSZRJFAPSA-N	545.702	3.992	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223525133	HDAVWIFUTAQZDW-JOCHJYFZSA-N	583.707	3.851	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223848063	CSCOQUPTYMGWGT-KRWDZBQOSA-N	514.475	3.930	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223903917	GQLSPCXQRXYPDP-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224089982	WXNWMYLJQGGCRV-FQEVSTJZSA-N	520.095	3.933	0	40	KHAB	
Cc1ccccc1CN(c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(C)(=O)=O	224295822	HWOIYLOKUDEIKP-UHFFFAOYSA-N	571.721	3.555	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224376072	QCGQUPMMVBDBNH-NRFANRHFSA-N	542.471	3.606	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccccc2CN2CCCC2)S(=O)(=O)c2ccccc2)c1	224760535	PZCGNEAESSGPGH-UHFFFAOYSA-N	523.655	3.811	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224938212	HHKZNEIATZNECA-NRFANRHFSA-N	515.676	3.636	0	40	KHAB	
COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)cc1Cl	225236602	QQOQZHMZGNKABU-ZEQRLZLVSA-N	537.049	3.818	0	40	KHAB	
Cc1cc(Nc2cc(CC3CCN(C(=O)c4cccc(Cl)c4F)CC3)nc(NCCN3CCOCC3)n2)[nH]n1	257311924	ULQDBGUPFYBHSA-UHFFFAOYSA-N	557.074	3.883	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260769859	HYQVQYJLKXROOU-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260863281	BOXKEXVGIZDYNW-RUZDIDTESA-N	517.692	3.739	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	260864223	AAOAOVVYEOKRTP-AVRDEDQJSA-N	524.083	3.837	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	260952388	KCFXZXQBQNWWJB-FCHUYYIVSA-N	547.718	3.972	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	260972493	AANNWMSBXJTMTF-UXHICEINSA-N	521.655	3.713	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408821154	CYGZWPFVMYDXGT-IGSWSUAKSA-N	543.041	3.868	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@H]1c1ccc(F)cc1	409153234	MAZKUOKFASORAV-MTCCXWIASA-N	650.732	3.888	0	40	KHAB	
Cc1cccc(NC(SCC(=O)Nc2ccc(Br)cc2F)=C2C(=O)N(C)C(=O)N(C)C2=O)c1	409369521	CJMMKEMFNQLELS-UHFFFAOYSA-N	535.395	3.942	0	40	KHAB	
COc1ccc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)cc1OCCCn1ccnc1	585274114	WCAITTAYMXJMKM-AREMUKBSSA-N	502.011	3.657	0	40	KHAB	
O=C(Cn1cnc2ccccc2c1=O)N1CCC2(CCCCc3ccccc3OC[C@@H]3CCCN3C2=O)CC1	643557098	BRHGRYDDGZQYAE-DEOSSOPVSA-N	528.653	3.802	0	40	KHAB	
CC(=O)N1CCC[C@H](c2cncc(CCC(=O)N3CCN(CC(C)C)CCCN(C(C)=O)c4ccccc4C3)n2)C1	643561363	HDWFQTQHJUDNGS-MHZLTWQESA-N	562.759	3.879	0	40	KHAB	
C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)N[C@]2(CC(=O)c3cc(Br)ccc32)C1=O)C(F)(F)F	1384202138	UCICQLJZEXBBBY-YTEVENLXSA-N	556.310	3.901	0	40	KHAB	
COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	678232	SWEXBZXFTMLEHC-UHFFFAOYSA-N	500.573	3.863	0	40	KHAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1)N1CCCCCC1	1327668	LFDJFTMUSZZFRM-UHFFFAOYSA-N	502.662	3.696	0	40	KHAB	
CSCC[C@H](NC(=O)COc1ccc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2c1)C(=O)O	1749970	JRGALSGVFNVSMX-IBGZPJMESA-N	513.568	3.631	0	40	KHAB	biogenic
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)cc1	2449283	ZRGLYXAJBWYZCN-UHFFFAOYSA-N	503.993	3.618	0	40	KHAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccccc1OC(F)F	3287958	IYUWIWZVRAHWTP-UHFFFAOYSA-N	502.495	3.835	0	40	KHAB	
Cc1c(NC(=O)c2cc(Br)cc(S(=O)(=O)N3CCC(C)CC3)c2)c(=O)n(-c2ccccc2)n1C	3312100	JWZPGTXVPDQWBA-UHFFFAOYSA-N	547.475	3.920	0	40	KHAB	
CC(C)c1ccccc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl	3375656	DUBZPOJRLDRCNR-UHFFFAOYSA-N	503.802	3.686	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC(C)(C)C)c3cccs3)n2)cc1	6074694	SAIBBKOCJMXYQL-RUZDIDTESA-N	562.652	3.824	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C3CCN(Cc4ccccc4)CC3)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1	6281130	IXUHYJYVLHPZDV-SSEXGKCCSA-N	582.709	3.930	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1	6601673	OEMYQKUSKLCOOP-HSZRJFAPSA-N	539.658	3.782	0	40	KHAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)cc1	6822027	LMUAVHXTCAIEFJ-DEOSSOPVSA-N	547.612	3.936	0	40	KHAB	
O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	8774675	UXVDVXVXQNZDAZ-UHFFFAOYSA-N	589.070	3.930	0	40	KHAB	aggregator
CCOc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1	12489986	XJTVJNBXQIVEID-BVAGGSTKSA-N	521.639	3.946	0	40	KHAB	
O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1	13003936	VDMUJQGRNRXJQP-UHFFFAOYSA-N	509.628	3.534	0	40	KHAB	
CCOc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(=O)c5ccc(F)cc5)cc4)CC3)C2=O)cc1	15321408	ZORDMEKEADGIFD-SANMLTNESA-N	501.558	3.910	0	40	KHAB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	15959409	DCNZOUZVSZWKDG-BYBRNZAOSA-N	518.573	3.847	0	40	KHAB	biogenic
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccccc1Cl	32617777	NABCNEYBOLLDJZ-DPWKNNTCSA-N	503.805	3.824	0	40	KHAB	
CCCOC(=O)CNc1nn([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=S)[nH]c1=O	79183247	RVVDXQKCGASQPS-SVOGPNEYSA-N	688.715	3.872	0	40	KHAB	
O=C(OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	97982534	NHSXLWLWTGRTSX-UHFFFAOYSA-N	534.619	3.556	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)n2-c2ccccc2OC)cc1	97985033	FHLBNBMZGWCAQQ-UHFFFAOYSA-N	593.662	3.971	0	40	KHAB	
COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCCc1ccc(OC)c(OC)c1	98049400	WUHAPIRDWNMSAQ-UHFFFAOYSA-N	576.675	3.902	0	40	KHAB	
CCOc1cc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)c(OCC)cc1S(=O)(=O)N1CCOCC1	100176532	SQAMIJZONVQKQO-UHFFFAOYSA-N	595.765	3.683	0	40	KHAB	
COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=N[C@H](CCC(=O)NC4CCCCC4)C(=O)N23)cc1OC	102746466	DRYWFBYHZNIIGD-XMMPIXPASA-N	591.734	3.984	0	40	KHAB	
CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(OC(F)(F)F)cc1	136579843	LOTPLMLZCOMDJV-FCEWJHQRSA-N	524.565	3.636	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3Cl)cc2)c1	215948143	NBCQNENGWVVSNN-UHFFFAOYSA-N	540.019	3.782	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222536168	IJCAZWQTMPJQMZ-SANMLTNESA-N	583.682	3.529	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)C2)c(C)c1	222564319	PKWRUUICYOCIJU-OAQYLSRUSA-N	513.689	3.706	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	222945284	VPBQZVJLPLSMSP-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223026544	KZSCFEHSRAMKRI-SFHVURJKSA-N	546.487	3.776	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223422158	DTBQFZRYSIFGTJ-HXUWFJFHSA-N	542.073	3.976	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	224099708	GJGYVACHQBVSDG-VWLOTQADSA-N	511.619	3.965	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1)c1ccccc1	224371901	XNOXDRCSSKVDCJ-UHFFFAOYSA-N	571.721	3.636	0	40	KHAB	
COc1ccccc1OCCNC(=O)CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O	224565698	SBWCLHQGAQPROD-UHFFFAOYSA-N	517.401	3.829	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224718962	RRWSGAXPYDLFHJ-NRFANRHFSA-N	527.687	3.830	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224893717	YMCZTXBCASKBPT-VWLOTQADSA-N	517.692	3.603	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225297534	QSCKWNYYZDGAMS-QFIPXVFZSA-N	543.517	3.940	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225419214	YMPCHDIIJSNECL-HSZRJFAPSA-N	521.655	3.714	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)[C@H](C)C(=O)NC(C)C)c1	260740859	MZAQHVHFTXKOEQ-JOCHJYFZSA-N	643.759	3.867	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)C1	260749321	UTAPGWMTWQWJBL-QFQXNSOFSA-N	584.094	3.860	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260896464	NDZMVFUMWFEQRI-HXUWFJFHSA-N	521.655	3.570	0	40	KHAB	
Cc1ccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC[C@@H]2CCCO2)cc1Cl	408578106	TYLRFOFXIGQHGP-KRWDZBQOSA-N	533.810	3.983	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	408701224	UOWJFNOSCFJAKA-UHFFFAOYSA-N	534.685	3.925	0	40	KHAB	
O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	408714534	AYDQKGMLYQFHLU-KBMIEXCESA-N	556.040	3.844	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC	408769050	LHMGNSNMQVJBPR-DAQGULMVSA-N	675.554	3.529	0	40	KHAB	
CCOC(=O)COc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2	408806509	JLLBTVVPBRSRBA-NIQJEMAJSA-N	559.015	3.533	0	40	KHAB	
COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cc(Br)ccc1OC)C(C(=O)OC(C)C)=C(C)N=2	408937624	HAJDSOBURURHCZ-VVOOWDFBSA-N	557.466	3.967	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409030146	CNQNXDMNCNSJID-MFUBYVTQSA-N	510.587	3.733	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cccc(OCC(F)(F)F)c3)c2=O)=N1	409050555	WXYAFQFIVMDOQA-CNSVBDKNSA-N	502.514	3.739	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1cc(OCC)c(OC)cc1Br	409109606	IBNPCVSSIUJREA-RKKARLDVSA-N	632.920	3.944	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(NC(C)=O)cc2)c2ccc(F)cc2)cc1OC	409177697	CDLRRVKYSBHFNR-UHFFFAOYSA-N	501.536	3.635	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1OC	409201688	XHSYXNHNRFDYGU-GFQQVXNGSA-N	577.393	3.620	0	40	KHAB	
CC(=O)N1CCN(Cc2ccc(OCCn3ccnc3C(C)C)cc2)C[C@@](O)(COc2ccc(F)cc2)C1	585280990	UXHVNSGWRSLEOE-LJAQVGFWSA-N	524.637	3.699	0	40	KHAB	
O=C(Cn1cccc(C(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)c1=O)NC1CCCCC1	643559315	FCWGTSPCTSCBQX-UHFFFAOYSA-N	576.738	3.831	0	40	KHAB	
CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CN(C(=O)c3ccccc3Br)CCO2)CC1	2037905317	FWTPQYPGTFFFQT-VWLOTQADSA-N	550.881	3.557	0	40	KHAB	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)C)C3)cc1	3007179	BPKYXKQTLLAJSZ-UHFFFAOYSA-N	506.694	3.677	0	40	KHAB	
CCN(CC)CCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	6193189	RFZRBQYXMFAQJS-UHFFFAOYSA-N	524.687	3.917	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)N2CCCC2)cc1	9473165	UEXZQDSVYDFHRD-UHFFFAOYSA-N	522.627	3.707	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2Cc2cccnc2)cc1	9934198	CGHWKHGFWBEDOM-QHCPKHFHSA-N	502.527	3.633	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3Cl)S(C)(=O)=O)cc2)c1	20061121	LYHJHGIXQWZWEI-UHFFFAOYSA-N	508.021	3.854	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	96022235	HEDXUZAXTRYPBL-BUDOKORBSA-N	610.857	3.771	0	40	KHAB	
CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1cccc([C@@](O)(C(=O)OCC)C(F)(F)F)c1)C(F)(F)F	97949528	UXJIZQGLFCJGLO-NHCUHLMSSA-N	536.425	3.663	0	40	KHAB	
COc1cc([C@@H]2NC(=O)NC(C)=C2[N+](=O)[O-])ccc1OCCCCOc1ccc([C@H]2NC(=O)NC(C)=C2[N+](=O)[O-])cc1OC	100926298	OKEYXEPEMQOMCQ-PSWAGMNNSA-N	612.596	3.666	0	40	KHAB	
COC(=O)[C@H](CCSC)NC(=O)CCCNC(=O)c1nc(SCc2ccccc2Cl)ncc1Cl	101429429	RAZDPIPMJLRZCV-KRWDZBQOSA-N	545.514	3.997	0	40	KHAB	
N=C1C(C(=O)NC2CC2)=C(NCc2ccco2)S[C@@H]1C(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	102930101	JJZMYHRAKPOXKP-QHCPKHFHSA-N	592.143	3.851	0	40	KHAB	
CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)c1	103000497	MPQCZZQHQKMRIR-UHFFFAOYSA-N	531.656	3.964	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1nnc(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)n1-c1ccccc1	150500593	JHSMYWOHFGRSLV-HHHXNRCGSA-N	681.862	3.572	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1	222847322	WVWCCVBXRKXJQM-QHCPKHFHSA-N	537.682	3.979	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1	222894695	VEKNRTRBTDXXAD-HXUWFJFHSA-N	544.073	3.750	0	40	KHAB	
COc1ccc(C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1S(=O)(=O)NCCc1ccccc1	222927993	CTGFMAYLOKCMFA-UHFFFAOYSA-N	528.627	3.514	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223498402	XIYAYBPIAKVNKC-JOCHJYFZSA-N	527.609	3.848	0	40	KHAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C(=O)NCCC2=CCCCC2)c2ccccc2)cc1	223537262	VEYXXCIGKBMOSW-HHHXNRCGSA-N	527.687	3.663	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223568543	PLPNTPXEWGUSJJ-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224090056	FPKMFMRHTYVEGQ-FQEVSTJZSA-N	520.095	3.933	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	224100857	UOKGIMFHBGEFEM-XMMPIXPASA-N	523.655	3.834	0	40	KHAB	
COc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1Cl	224283782	LTDKCYHZHXROQQ-UHFFFAOYSA-N	608.138	3.524	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224344702	HDIVLRVIUQEOFZ-INIZCTEOSA-N	540.469	3.718	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	224598969	CJYMUXTYVSNDLK-HHHXNRCGSA-N	537.682	3.877	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225066972	LLWFMCXMCLWLPQ-RBUKOAKNSA-N	524.083	3.755	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225121721	CDQBIFMHTXYCCH-NDEPHWFRSA-N	551.709	3.934	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225147694	TYGLPJVPVRDWDZ-QFIPXVFZSA-N	585.508	3.699	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225278484	WGNHFIWZSXFYAC-AREMUKBSSA-N	565.692	3.738	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1	225414866	VKPZPXANDPLGCX-SFHVURJKSA-N	518.010	3.838	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	225455730	RSNBMBDJVOJMTG-ZDUSSCGKSA-N	551.290	3.685	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	225690324	WKARTSDRTKKWRD-KRWDZBQOSA-N	514.475	3.744	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)Cc2ccccc2F)cc1OC	226011286	MWYVKDCNGAGSAR-UHFFFAOYSA-N	500.592	3.735	0	40	KHAB	
CCN(CC(=O)NCCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1ccc(OC)c(C)c1	226070838	IAGFNKHMEZBKCE-UHFFFAOYSA-N	505.040	3.834	0	40	KHAB	
O=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2ccc(F)cc2F)C1)N1CCOCC1	257315502	VBSBBCJFKXUYMW-XMMPIXPASA-N	529.005	3.717	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260730521	JOXBRNLNSMMBSW-HXUWFJFHSA-N	511.644	3.556	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408528502	GJYOHNPLPVXFNN-UHFFFAOYSA-N	570.067	3.543	0	40	KHAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1	408560375	OUNNBXBIVWJVAZ-UHFFFAOYSA-N	510.031	3.627	0	40	KHAB	
COc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1	408597619	ZQARTYHPBLRKAS-UHFFFAOYSA-N	528.627	3.584	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1cc(C)ccc1OC	408620097	JYLLKSLZQRVFIR-UHFFFAOYSA-N	542.610	3.950	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	408629499	CEJLUKASTOFSNL-UHFFFAOYSA-N	546.985	3.756	0	40	KHAB	
NC(=O)C[C@H](C(=O)OCc1ccccc1F)N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21	408666526	UZSSTZGRZWTIRR-XYZPLQHNSA-N	567.400	3.706	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1	408679558	CQDOEXRIGGBOFL-QDGJQWLKSA-N	509.356	3.865	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1C(=O)N1CCCC1	408693371	QRTOHDKUWFTBBU-UHFFFAOYSA-N	529.640	3.841	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409107773	SZHHQFKRPACXME-DBLMTGOPSA-N	557.672	3.980	0	40	KHAB	
NC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)c2ccccc21	409386988	YCBBCDABRFZJKU-NVMNQCDNSA-N	513.373	3.564	0	40	KHAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCCn1ccnc1	585281751	QQLXTYPJRAPYFM-SVBPBHIXSA-N	516.038	3.699	0	40	KHAB	
Cc1cc(OC[C@@]2(O)CN(Cc3cccc(OCCn4ccnc4C)c3)CC[C@@H]2O)cc(C)c1Cl	585281880	RUZYCHIQQPUMBM-BDYUSTAISA-N	500.039	3.917	0	40	KHAB	
COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)c2cc(-c3cccc(OC)c3)on2)Cc2ccccc21	643558910	WJRYWXUPWSLFQX-UHFFFAOYSA-N	562.667	3.857	0	40	KHAB	
O=C(c1cnc2sccn2c1=O)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1	643564044	YWSKYZSFBLEDGQ-NRFANRHFSA-N	550.681	3.863	0	40	KHAB	
O=C(NN1C(=O)c2cc(Br)ccc2N[C@@H]1c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2	668211	ISDGWCIFRUZJNG-QFIPXVFZSA-N	524.327	3.861	0	40	KHAB	
O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCOc1ccc(F)cc1	2321656	BKZZJVGAYUDSBP-UHFFFAOYSA-N	507.381	3.979	0	40	KHAB	
CCOC(=O)c1c(N)n(-c2cccc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2)c2nc3ccccc3nc12	3187115	KTQFFPQGGOEHRW-UHFFFAOYSA-N	534.532	3.567	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cccc(C(=O)NCc3ccc(Cl)cc3)c2)c(=O)n(-c2ccccc2)n1C	3215369	ZUZHEVNXCLZCJU-UHFFFAOYSA-N	511.003	3.869	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@@H]1c1cccs1	8400208	KDCOOHRZUSNOOX-XOYGFPHKSA-N	534.615	3.906	0	40	KHAB	
CCOC(=O)CC[C@H](NC(=O)c1ccc(Nc2nc3ccccc3nc2C(=O)OCC)cc1)C(=O)OCC	8652023	IQJJFBPDRPUVKR-NRFANRHFSA-N	522.558	3.555	0	40	KHAB	
COc1cc(CCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc(OC)c1OC	12563044	BDBDXZXYSPSHPR-UHFFFAOYSA-N	526.508	3.682	0	40	KHAB	
O=C(NC1CCCC1)[C@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	12704185	VMDJZNVNDYWLEH-REWPJTCUSA-N	529.066	3.863	0	40	KHAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1OC	13030539	MMGYCOJMYNWDCD-HHHXNRCGSA-N	519.602	3.974	0	40	KHAB	
O=C(OCCOc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	13138237	DIXICQFDJCPPHN-UHFFFAOYSA-N	509.024	3.587	0	40	KHAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Nc1ccc2c(c1)CCC2	16043677	PMBFKRPOSMYWKN-UHFFFAOYSA-N	510.534	3.777	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccc(OC)cc1)Cc1cccnc1	19973019	DAJKBCOKCWAWNG-HHHXNRCGSA-N	525.613	3.665	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2cccc(Cl)c2)c1	27100834	ALYRIVJLTBFNKO-JOCHJYFZSA-N	501.004	3.789	0	40	KHAB	
COc1ccc(NC(=O)CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)cc1	38139735	IQWYPFVOLOQWGK-UHFFFAOYSA-N	532.416	3.969	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3C)cc2)n1	60060073	SVYJQKFWWXTLFW-UHFFFAOYSA-N	537.623	3.947	0	40	KHAB	
CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1[C@H]2O)COC(=O)[C@]3(O)CC	67665089	XQUUJPQAMJFQHV-DITALETJSA-N	602.688	3.582	0	40	KHAB	in-vitro
COc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)C2=O)cc1	97980265	KLTWCKLRYPTGNG-PGMHBOJBSA-N	597.637	3.967	0	40	KHAB	
COc1ccccc1C(=O)Nc1nnc(CCOCCc2nnc(NC(=O)c3ccccc3OC)s2)s1	100549989	FVCGDCFLCNLTID-UHFFFAOYSA-N	540.627	3.713	0	40	KHAB	
O=C(NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21)c1ccc(C(F)(F)F)cc1	101007947	YRWODDGBDAVBGS-UHFFFAOYSA-N	520.309	3.853	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1	101674246	IHDOVVNBQYMCSF-GURVGDRESA-N	552.562	3.651	0	40	KHAB	
O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1	102938344	IPJKYRHRBDCPBS-UHFFFAOYSA-N	529.571	3.950	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3Br)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105497286	XNDYBHLPGGZQNA-VVOOWDFBSA-N	573.465	3.587	0	40	KHAB	
COC(=O)c1ccc(Cl)c(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	112253216	XOBZDPABZIUZKN-UHFFFAOYSA-N	579.027	3.995	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222894145	JKBXOOMOXLWKDJ-HSZRJFAPSA-N	521.655	3.713	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223020222	SILYWXAFIIJRLJ-RUZDIDTESA-N	553.681	3.761	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223314322	PMCCVVYMLADHNN-OAQYLSRUSA-N	543.517	3.776	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223775540	GDBNRMMQGZNBHI-JOCHJYFZSA-N	552.093	3.601	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	223894123	QBTSRXGWWAXMLI-HXUWFJFHSA-N	503.640	3.848	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223902274	CSTGDCWHVZFCDC-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223991606	JTCZLWPJMRZIDO-SANMLTNESA-N	507.656	3.619	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224249444	MUBJCQLNVZQXIL-QFIPXVFZSA-N	538.508	3.775	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	225358325	XUPLTJYWWGVUFY-LEWJYISDSA-N	517.692	3.917	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1	225427564	RDQGXKVVIRIOBS-SFHVURJKSA-N	548.036	3.846	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225562089	JBNGPJCBTAPRBE-RUZDIDTESA-N	546.064	3.940	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225608728	GIRUJIPLYYZOCI-AVRDEDQJSA-N	534.078	3.987	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225683247	IVMVSMOUUVEBMJ-QGZVFWFLSA-N	542.471	3.544	0	40	KHAB	
C[C@@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1	225993303	YZXWQOPZHHUGJC-OAQYLSRUSA-N	510.708	3.727	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1	226041703	SLDCQHBOPYHLKG-UHFFFAOYSA-N	543.711	3.700	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1Cl	226061805	LWZOOEBALYBZEA-SANMLTNESA-N	572.083	3.512	0	40	KHAB	
COc1cc(CN(C)C(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc(OC)c1OC	226076121	GMCAVYJVKQTNJV-UHFFFAOYSA-N	504.649	3.697	0	40	KHAB	
CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C	253612472	QZJJDOYZVRUEDY-CVUHSMIMSA-N	560.728	3.723	0	40	KHAB	biogenic
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	260755754	KEZDNOYEKSFVNM-HXUWFJFHSA-N	587.670	3.600	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	260861159	BNXCBKBCHGZFOH-JOCHJYFZSA-N	521.655	3.570	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260987267	PHDHEQCBRHCMKT-MOPGFXCFSA-N	552.093	3.947	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	261093414	UNAOBIVEQVABKS-QGZVFWFLSA-N	554.507	3.556	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)C2CCCCC2)cc1	408636320	OGCBTYCTUNGPRC-UHFFFAOYSA-N	515.676	3.766	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)c2)cc1C	408675287	UVQHFCXRASHCOK-UHFFFAOYSA-N	551.665	3.865	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1	408683061	HHBAGZCTCUQHGZ-WNLYKICVSA-N	516.550	3.606	0	40	KHAB	
COc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O	408878898	DNJDPZKUTAAVHA-BOPFTXTBSA-N	511.478	3.819	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409031246	JRECZPMDUKSHTG-KOBOZNMDSA-N	638.739	3.936	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(I)c1OCc1cccc(C(=O)O)c1	409148561	QNRDUCUWKCXGRR-FYJGNVAPSA-N	652.463	3.862	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	409159438	ZZLHORLNIGPLES-SQRDCTCHSA-N	671.747	3.711	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2ccc(I)cc2)C1=O)N1CCN(c2ccccc2)CC1	409198933	GHBPLLUZPFOYRP-RGEXLXHISA-N	533.391	3.676	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1cccc(Br)c1)c1ccccc1	409376395	AMXDKVHDBSESEG-UXHICEINSA-N	512.312	3.923	0	40	KHAB	
O=C1NCCCCCOc2ccc(C(=O)NCCS(=O)(=O)c3ccc(F)cc3)cc2Cc2cccc1c2	643578740	ORIIQHMKNLLSOR-UHFFFAOYSA-N	524.614	3.913	0	40	KHAB	
COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(I)cc2)cc(OC)c1OC	645529	DGPCMSAKYWQUDD-SFHVURJKSA-N	539.395	3.749	0	40	KHAB	
Cc1cccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)CC2)c1C	922800	IAAWRIQEHRVXCS-UHFFFAOYSA-N	505.706	3.768	0	40	KHAB	
O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	929836	BXQGQSDMDRRBEK-UHFFFAOYSA-N	508.629	3.721	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2283995	UTVNFCOMKFSHRF-YMSBRDKKSA-N	506.624	3.723	0	40	KHAB	
Cc1ccc(C)c(-n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc3sc4c(c3c2=O)CC[C@H](C)C4)c1	2618011	LCCCGCIIXUHQSK-FUHWJXTLSA-N	545.752	3.926	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(OC)cc3S(=O)(=O)N3CCCCC3)c2)cc1	3247161	ZLWSAMSPBIWBAF-UHFFFAOYSA-N	559.666	3.932	0	40	KHAB	
CCOC(=O)[C@@H](Cc1ccc(OC(=O)[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C(C)C)cc1)NC(=O)OCc1ccccc1	4016583	YKLAYXMOIRGZMG-RSXGOPAZSA-N	599.681	3.658	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)cc2c1	6282630	XMVAWELRKDMEQI-SQHAQQRYSA-N	514.630	3.746	0	40	KHAB	
CCOc1ccc(C(=O)Nc2nnc(SCC(=O)NCCc3ccc(OC)c(OC)c3)s2)cc1	9599989	MOVVWZIHLUINMM-UHFFFAOYSA-N	502.618	3.657	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(OC)cc4OC)cs3)cc2)CC1	11852972	WAJMGSBCNKGRRE-UHFFFAOYSA-N	560.654	3.542	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1	12562034	XIHIPJIEBXRDLX-GASCZTMLSA-N	514.385	3.650	0	40	KHAB	
COc1cc([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)ccc1O	13496457	AIBGFNBDPJJBTG-RUZDIDTESA-N	513.627	3.957	0	40	KHAB	
CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4nsnc4c3)cc2Cl)CC1	57312867	RHHKZGOVDAQKLE-UHFFFAOYSA-N	503.053	3.920	0	40	KHAB	
COc1cccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(O)c3cnn(-c4ccc(S(N)(=O)=O)cc4)c3n2)c1OC	97957495	ZOJXDIRFDLLPEJ-NRFANRHFSA-N	651.752	3.717	0	40	KHAB	
CCOc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)ccc1O	100336147	UEWOAQBBNTVGDF-BGOLNKOXSA-N	615.643	3.537	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCN(Cc4ccccc4)CC3)cc2c1	100354953	APEVMGCVRPYEDH-LJAQVGFWSA-N	535.652	3.673	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	101392484	FDRPPJHHXIOWSH-YTEUAAESSA-N	554.006	3.947	0	40	KHAB	
COc1cc2c(=O)n(Cc3ccc(C(=O)NCc4ccco4)cc3)c(=O)n(Cc3ccccc3F)c2cc1OC	102523783	FPFMTWNJOCFZCZ-UHFFFAOYSA-N	543.551	3.939	0	40	KHAB	
COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)cc1OC	103060212	MPZOIDRFSLDFCK-QHCPKHFHSA-N	558.616	3.905	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	105497774	HSWQYFNTLXFVOD-IZBTWGKQSA-N	601.475	3.503	0	40	KHAB	
COC(=O)c1cccc(NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)c1	113625397	PKJDJZCFJBWFKE-UHFFFAOYSA-N	550.374	3.912	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222558135	ITRZTUWVLJYWJT-SANMLTNESA-N	525.646	3.595	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c2ccc(F)cc2)cc1OC	222677007	PMSYOOAHAPHSJR-KRWDZBQOSA-N	530.574	3.687	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222685935	AMKKUEZUQADFKZ-JOCHJYFZSA-N	543.517	3.938	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	222741560	UEXVXCFHNJWKQO-UEXGIBASSA-N	508.446	3.967	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	222788190	BHCKBIFLVNKDPB-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222859089	BPEDDONWVLWUBE-LJQANCHMSA-N	566.120	3.989	0	40	KHAB	
O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc(CC(=O)N2CCCC2)cc1	222862639	KLHYBUGVRWRUJK-UHFFFAOYSA-N	519.667	3.944	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	223802612	REYNCHMBPQHXOF-IBGZPJMESA-N	506.068	3.891	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223837317	BYYVESANZZROLW-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223895158	YVGOEELYWJELME-AWEZNQCLSA-N	550.892	3.975	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	224559974	WVROGOWPUBFLLL-AREMUKBSSA-N	583.707	3.851	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1nc(-c2ccc(Cl)cc2)no1	224577868	VGNAYPPILDGJKB-UHFFFAOYSA-N	519.023	3.822	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224615601	XZXZNWGISGFLBI-AREMUKBSSA-N	513.704	3.978	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1	224714164	OGROKBQCZOQXFI-NRFANRHFSA-N	545.702	3.644	0	40	KHAB	
COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1	224783394	RTJQHCIRLXLHFI-UHFFFAOYSA-N	507.656	3.782	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224937344	YKCMDJXKZMIUTO-DEOSSOPVSA-N	547.718	3.830	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225028688	ZSQVVCPUIPUYLU-DEOSSOPVSA-N	532.682	3.695	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225203698	MFWXYGZTESYMHZ-VQTJNVASSA-N	566.120	3.989	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	225469533	RIZSFCBULHGQPP-UNMCSNQZSA-N	503.665	3.573	0	40	KHAB	
CCSc1nnc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)s1	225619668	ZIJLJBUFLAURMK-UHFFFAOYSA-N	508.647	3.810	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1Cl	226062104	WNZHGAPZWBBSGB-UHFFFAOYSA-N	511.431	3.789	0	40	KHAB	
COc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@](c5ccccc5)([C@H]3C2=O)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]42)cc1	245231841	KAOMPRBGVYBHHH-MHZKWZDOSA-N	534.568	3.753	0	40	KHAB	
Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)N1[C@H](c3ccco3)[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3N1[C@@H]2c1ccco1	248128322	VXXFJWBXGWIEAH-WBKISLEQSA-N	562.582	3.934	0	40	KHAB	
CN1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CN(Cc3cccc(OC(F)(F)F)c3)CCO2)CC1	257215903	CSDBFVHQECTHDC-RUZDIDTESA-N	525.543	3.538	0	40	KHAB	
COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@H](C)C(=O)NC(C)(C)C)c1	260792214	NPEULCNOWNKDTL-HXUWFJFHSA-N	525.671	3.801	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(Cl)cc3)Oc3ccc(C)cc32)cc1	260850977	ULMBPKUYBHIIRW-XMMPIXPASA-N	517.003	3.809	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	260907023	FLTUZGOIZVLZTE-MSOLQXFVSA-N	512.047	3.886	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	260940516	IQFBCMWJEFXTTD-NQIIRXRSSA-N	524.083	3.837	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	260974462	MZVHYEWDEBBORZ-SFTDATJTSA-N	533.691	3.582	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	261014116	UYGHTHCWUGRINM-YADHBBJMSA-N	517.692	3.616	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261029631	JIZMNVWDDJFYRR-FIPFOOKPSA-N	568.715	3.993	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1cc(C)ccc1OC	408636690	SXFQEQIYDXKXSD-UHFFFAOYSA-N	534.631	3.770	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccc(C)cc3)S(C)(=O)=O)cc2)c(OC)c1	408681207	QCCVBKUUNRRIND-UHFFFAOYSA-N	561.682	3.998	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Br)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	408855702	CNWIHLMFROHICU-RPXHZFJKSA-N	612.296	3.934	0	40	KHAB	
CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409144650	YSNWNDQEMDLOOP-NPJIAGGLSA-N	538.604	3.750	0	40	KHAB	
CCCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O	409247611	DQIIPJNGSPXLFA-WOJGMQOQSA-N	549.365	3.928	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2cccc(OC[C@H]3CCCO3)c2)CC(=O)N[C@@H](CC(C)C)C1=O	643585251	UAGQEYNXIHTFIO-GGCFSWKVSA-N	636.790	3.601	0	40	KHAB	
CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)OC	2332242490	YUUFWKCRYDSIIM-IOTMDMGISA-N	719.866	3.682	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@@H]1c1ccccc1OC	1806669	RTLCOTTVJUQUDY-LWUPDDLQSA-N	544.585	3.765	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(C)cc1	2058928	QVMFUNWXHFCFAW-QCHPHUCNSA-N	555.450	3.795	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC(=O)Nc3ccccc3)c(=O)n2[C@@H]1c1ccccc1	2774312	WWYPTWQESJLWKF-ZYSRDMNZSA-N	553.640	3.816	0	40	KHAB	
C[C@H](C(=O)OCC(=O)Nc1ccccc1Cl)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3Cl)cc2C1=O	6166155	OQMWKRLKXIPGTM-OAHLLOKOSA-N	598.395	3.955	0	40	KHAB	
COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1OC	12538799	BPPNMYIFUYOENJ-UHFFFAOYSA-N	506.555	3.627	0	40	KHAB	
COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COC(=O)[C@H]2COc3ccccc3O2)cc1OC	12541166	BIVSRTCJJSIUPL-WZONZLPQSA-N	508.552	3.826	0	40	KHAB	
C[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC(=O)Nc3ccccc3)C3CCCC3)cc2)C1	13497021	UGFVFRLXMIUMNZ-FQEVSTJZSA-N	519.689	3.679	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1	19856587	OGZPMUBBIMBPLP-UHFFFAOYSA-N	519.620	3.690	0	40	KHAB	
CC(C)Cn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(SCC(=O)Nc3ccccc3F)nnc12	33256693	LRHIAHLYBYJMJE-UHFFFAOYSA-N	510.595	3.708	0	40	KHAB	
CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2cc3c(cc2s1)OCO3	38144536	QIIYIJURRSENQD-UHFFFAOYSA-N	530.672	3.798	0	40	KHAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O	44850262	ROUTXKOKAQHOLE-JOCHJYFZSA-N	516.645	3.683	0	40	KHAB	
COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4F)CC3)cc2)c(OC)c1	59294179	KDBHQVJADWSVPL-UHFFFAOYSA-N	522.602	3.932	0	40	KHAB	
CCOc1cc(C(c2c(O)n[nH]c2C)c2c(O)n[nH]c2C)c(Br)c(Br)c1O	96193438	XVVPLERQDFYNBM-UHFFFAOYSA-N	502.163	3.970	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)/C=C/c2ccccc2)C(C)C)sc2c1CCC2	97981259	BFCFKXFCHKHCAN-TWLJRWAQSA-N	534.656	3.510	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	100290127	DHKKNYYOZJXBGL-DEOSSOPVSA-N	531.613	3.972	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1cccs1	100306971	KVZGZTGPRGHDQC-YHHBSCGTSA-N	530.627	3.768	0	40	KHAB	
O=C(Nc1ccc(I)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O	101063937	RJUJJZYNJKHBFG-DWBHWTKOSA-N	538.385	3.894	0	40	KHAB	
CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1	103102822	NCJIAABPGCPWHQ-UHFFFAOYSA-N	532.596	3.669	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(CN4CCCCC4)cc3)Oc3ccccc32)cc1	139889825	QZKWQUXFMYVOCI-NDEPHWFRSA-N	535.666	3.954	0	40	KHAB	
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1S(=O)(=O)N1CCCCC1	216341780	ULURFHPGPQGANJ-UHFFFAOYSA-N	514.629	3.618	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222657643	MGDYJRYSGTWYIT-CYBMUJFWSA-N	598.290	3.527	0	40	KHAB	
COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223083476	XHQMQPVUGUFDDR-HHHXNRCGSA-N	572.127	3.504	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223155569	XHAFRCSBFVJZAZ-SANMLTNESA-N	537.682	3.546	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223234966	QYZFBCHCDUMWOL-NRFANRHFSA-N	531.572	3.944	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223295302	QBXMNXCFDVVJCE-DEOSSOPVSA-N	515.676	3.686	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	223545649	BUTYDKVFNLRWPV-OAQYLSRUSA-N	505.656	3.748	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	224585882	VRMJGYLFEVFXQR-HSZRJFAPSA-N	503.665	3.528	0	40	KHAB	
Cc1cccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C	224670938	DUVXAVCWNMQMQA-NRFANRHFSA-N	505.656	3.931	0	40	KHAB	
Cc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccccc2)cc1C	224708651	HNNAYUJYMQZDAZ-UHFFFAOYSA-N	507.656	3.647	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224925204	RYINYMUGLQKXPR-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	224966500	GGJDOZMURYKAFK-MHZLTWQESA-N	585.698	3.774	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225156506	XZUYTCWDKRUSIH-ZWKOTPCHSA-N	538.066	3.557	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225456888	ZTDHIYKMCRSAPW-GOSISDBHSA-N	622.513	3.964	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225717217	DHCSKHDKCVRBNT-JOCHJYFZSA-N	503.665	3.573	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)CC1	225938262	QYJLLPLJWHLUPL-UHFFFAOYSA-N	507.656	3.852	0	40	KHAB	
CCOC(=O)Cc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	226013396	ZCIBVTCOWIMVKB-UHFFFAOYSA-N	518.632	3.772	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	261046915	LHSIATATUGJDEP-ROUUACIJSA-N	571.513	3.533	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1cccc(C(F)(F)F)c1	408654146	JTNOZFPSPGXTOO-LBPRGKRZSA-N	518.275	3.687	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3cc(Cl)cc(Cl)c3O)c2=O)=N[C@@H]1c1ccc2c(c1)OCO2	408733337	XPOIEWFFMIZZBV-RTXJXEIKSA-N	533.389	3.648	0	40	KHAB	
CCOc1c(I)cc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC	409093599	APPUUOPZGRMFIQ-YVLHZVERSA-N	535.338	3.538	0	40	KHAB	
CC[C@@]12C=CCN3CC[C@]4(c5cc([C@]6(C(=O)OC)C[C@H]7CN(CCc8c6[nH]c6ccccc86)C[C@@](O)(CC)C7)c(OC)cc5N(C=O)[C@@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32	1565536198	OGWKCGZFUXNPDA-UQRJMVDVSA-N	824.972	3.518	0	40	KHAB	
COc1ccc(CCC(=O)N2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)cc1OC	1615106518	HHQPMTKXLFNPLJ-SSBOKUKZSA-N	603.760	3.844	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)[nH]c3C)c(=O)n2[C@H]1c1ccc(OC)c2ccccc12	634704	UGPGYPGGESDJSW-PNZYDNNZSA-N	501.608	3.905	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O	1375305	OUCSGSPYXHIUIO-DEOSSOPVSA-N	506.582	3.987	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)c(OC)c1	2723515	JVDDZZZNERXAMY-UHFFFAOYSA-N	520.567	3.753	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCc1ccccc1)c1ccc(C)o1	6631488	IXZCWHBELBCDAV-HSZRJFAPSA-N	533.610	3.829	0	40	KHAB	
CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1	13064423	WHPVSYJLEHUPCT-JTHBVZDNSA-N	508.623	3.751	0	40	KHAB	
O=C(O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1	13647815	LWOPKGAFZJDJTB-GLSAMTQTSA-N	500.601	3.844	0	40	KHAB	
CCOc1ccc(C(=O)[C@@H](C[C@@H](CN2CCOCC2)C(=O)c2ccc(OCC)cc2)CN2CCOCC2)cc1	19314249	SSLQRVTZXXDOAF-SVBPBHIXSA-N	538.685	3.837	0	40	KHAB	
O=C1N=C(O)[C@](Cc2cccs2)(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(=O)N1c1ccccc1	20112599	IXSOGNQHHMUEMT-RYTUXRKISA-N	502.596	3.681	0	40	KHAB	biogenic
O=C1Oc2cc(O)c3c(c2[C@@]12c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1)O[C@H](c1ccc(O)cc1)[C@H](O)C3	85995768	RNDNBGULZNCSNB-LYFQOWASSA-N	542.496	3.591	0	40	KHAB	biogenic
O=S(=O)(c1cccc(-c2nnc(SCc3nc(-c4ccc(Cl)cc4)no3)o2)c1)N1CCOCC1	102912657	XSWJDVKXJKBYRY-UHFFFAOYSA-N	519.992	3.753	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCNC(=O)OC(C)(C)C)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	108450833	DKZHHEDHFCOKTA-FIPFOOKPSA-N	626.751	3.940	0	40	KHAB	biogenic
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c2ccc(C)cc2)cc1OC	222671463	SFCPWZIRKXGXQE-IBGZPJMESA-N	526.611	3.856	0	40	KHAB	
CC(C)CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222723455	DDRYUUGHQKGNMQ-QHCPKHFHSA-N	513.704	3.983	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)c2ccccc2O1	222726355	HWFVWTADEHEJPI-JOCHJYFZSA-N	561.410	3.596	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222865152	XVAAIKKJWMGKGQ-VWLOTQADSA-N	562.063	3.640	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	223223469	UYHUVEFUZHQYKT-NRFANRHFSA-N	512.047	3.887	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	223523160	NROOEPDUOKJFRT-NRFANRHFSA-N	511.619	3.883	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224045931	CIESUVYAORTEAF-RUZDIDTESA-N	501.693	3.836	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224111523	VRCVUAIATBOMBU-SFHVURJKSA-N	500.448	3.703	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224227680	SQOJDUATSNQLOG-VWLOTQADSA-N	532.682	3.613	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224713899	CRIBWOLMPGTDFJ-NRFANRHFSA-N	515.676	3.636	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	225021639	JFCXRWWHAKYIFQ-FQEVSTJZSA-N	511.644	3.558	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	225465840	DUZTYGWHYRJTJR-NRFANRHFSA-N	511.619	3.963	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225506647	KKASPBPDNRANIT-VWLOTQADSA-N	528.074	3.801	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225647407	QYLVRZKUGBQECC-INIZCTEOSA-N	540.469	3.860	0	40	KHAB	
CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)Cn3ncc4ccccc4c3=O)C2)n1	257242863	IENHXOYNYMUXPB-FQEVSTJZSA-N	503.006	3.979	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1	260746111	QBOLUBLQVCWMGS-WNCULLNHSA-N	533.650	3.506	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3Cl)Oc3cc(C)ccc32)cc1	260844229	HYRJTFNMAJHALO-XMMPIXPASA-N	517.003	3.809	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cccc(OC)c3)Oc3ccc(Cl)cc32)cc1	260850819	RJRMUCOXODWHGG-XMMPIXPASA-N	533.002	3.509	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260937282	IIVKPYJYZWREAA-PXDATVDWSA-N	517.692	3.616	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	261004401	SEQIVXOLVZGOTD-OALUTQOASA-N	524.083	3.755	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1cc(C)ccc1OC	408620226	KUKJMZFVDOLPDU-UHFFFAOYSA-N	558.609	3.650	0	40	KHAB	
CC(C)(C)c1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1	408658852	RQYYHQSNVBOTIG-INIZCTEOSA-N	505.493	3.678	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c(C)c3)CC2=O)cc1	408660822	LOPWHNOZFNRXKL-XUFWUPHWSA-N	512.562	3.520	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC)cc3Br)c(=O)n2[C@H]1c1ccc(OC)cc1	408728364	KJRLSDGIHNUAJD-JGTYQCAFSA-N	587.492	3.977	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408828953	NKJJCVJSQHDORB-YSPVFMAKSA-N	773.396	3.655	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(SC)cc4)c(=O)n32)cc1OCC	408943110	XZPQUOJNWBNKFE-ZWULCIMOSA-N	510.637	3.537	0	40	KHAB	
CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)Nc5ccc(Br)cc54)c(=O)n32)cc1	409110368	VIJBZOPJOVSAKY-MRJHHRETSA-N	584.517	3.994	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c2=O)=N1	409149296	ATBNQCCPRNLRCY-KQAPWQHSSA-N	545.661	3.712	0	40	KHAB	
COc1ccc(NC(SCC(=O)Nc2ccc(Br)c(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409380216	KPFPWWMUOPWBHT-UHFFFAOYSA-N	547.431	3.812	0	40	KHAB	
COC(=O)C[C@@H](c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O)c1c(-c2ccccc2)nc2sccn12	604418854	KZABCEZKFFHDLD-IBGZPJMESA-N	503.584	3.899	0	40	KHAB	
COc1ccccc1OCC(=O)N1CCN(Cc2ccccn2)CCCN(C(C)=O)c2ccccc2C1	643567245	WKVIJDDTMUEEMR-UHFFFAOYSA-N	502.615	3.757	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1cccs1	637324	KVZGZTGPRGHDQC-YVVITCHPSA-N	530.627	3.768	0	40	KHAB	
Cc1ccc(-n2c(=O)c3c4c(sc3n3c(S[C@@H](C)C(=O)N5CCOCC5)nnc23)CO[C@@H](C(C)C)C4)cc1	1254237	SIQKUFFXLJMGAJ-FXAWDEMLSA-N	553.710	3.840	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)Cc2nnnn2Cc2ccc(F)cc2)cc1	1373930	FIZMPHHYZXIBNV-UHFFFAOYSA-N	542.571	3.684	0	40	KHAB	
O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)N[C@H]1CCCc2ccccc21	4647738	XAXKPUVZHKQZHV-QFIPXVFZSA-N	522.579	3.609	0	40	KHAB	
COc1cc([C@@H](O)[C@H]2C(=O)OC[C@H]2C2(c3ccc4c(c3)OCO4)SCCCS2)cc(OC)c1OC	5395982	SCWJXLRIZVMXHM-URZJWIJPSA-N	520.625	3.987	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)c1	12483580	YQXHARDSTZWWEG-IRPSRAIASA-N	527.625	3.548	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1	12702231	AYAHKVONQOSTMS-QFIPXVFZSA-N	507.616	3.588	0	40	KHAB	
Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2CCCN2[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1C	13684370	MHYRXIQJRCPVSR-FVCFNFBRSA-N	502.574	3.843	0	40	KHAB	
COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)cc1Cl	19855922	WCAJIAFNLMAQOD-UHFFFAOYSA-N	502.976	3.897	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1	59418510	QIMPGBXTLCHDAR-FCKOQQNDSA-N	524.664	3.928	0	40	KHAB	
CN(CCCNC(=O)c1ccccc1I)C(=O)c1ccccc1I	59608785	ATFBBUROEBKYHH-UHFFFAOYSA-N	548.162	3.788	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)c2ccc(Cl)cc2)cc1	59647461	YZHXXXDOQKGFAD-UHFFFAOYSA-N	530.046	3.901	0	40	KHAB	
Cc1cccc(CN(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1	59837677	IJZZLPSQMNQJDV-UHFFFAOYSA-N	576.140	3.940	0	40	KHAB	
Cc1cc(C)cc(NC(=O)CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1	100352931	HRGJYGMAZPJKAJ-DEOSSOPVSA-N	563.742	3.532	0	40	KHAB	
CCc1nc(N2CCN(C(=O)c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2)c2c3c(sc2n1)C[C@@H](C)CC3	100361692	SWSGGFMCGUTCRC-FPOVZHCZSA-N	583.780	3.798	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccc(F)c(Cl)c2)cc1OC	100413100	MQAUEGJMFGNOJT-NIYFSFCBSA-N	574.005	3.889	0	40	KHAB	
CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cc(OCC)ccc21	100873713	JEYYFVXSKFUFTM-SGGMARNFSA-N	547.699	3.677	0	40	KHAB	
O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1	102895573	UDCZNUSKZKWVQF-UHFFFAOYSA-N	598.106	3.942	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F	103091737	PNPSNTIMOCAWDH-UHFFFAOYSA-N	544.605	3.953	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	103790219	DWEWCPIDJXNOGG-RISWYLRJSA-N	534.634	3.856	0	40	KHAB	
O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)CC2)cc1	150446061	OWDHZXZGHAXWNE-UHFFFAOYSA-N	646.195	3.808	0	40	KHAB	
CCCCCC(=O)C(C)(c1nn2c(NC(=O)Nc3ccc(Cl)cc3)nnc2[nH]c1=O)c1nn2c(NC(=O)Nc3ccc(Cl)cc3)nnc2[nH]c1=O	150652902	CZBOFUWPULTWIK-UHFFFAOYSA-N	735.553	3.989	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	223067034	OHCLLHYSUBDLRI-VWLOTQADSA-N	511.619	3.883	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223312851	USGQZHQUNKRUEG-QGZVFWFLSA-N	572.511	3.864	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224141582	RAEPJIYERMVOJE-MUUNZHRXSA-N	568.715	3.913	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224155358	GGDQXXWTEBJPDV-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224170748	FBZLQMQOUAHHCH-RUZDIDTESA-N	515.676	3.636	0	40	KHAB	
Cc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224511307	NLLSBAPAPCWENG-QHCPKHFHSA-N	501.693	3.773	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3cccc(CN4CCCC4)c3)Oc3ccccc32)cc1	224626029	WWTHPYTYUIZUGX-MHZLTWQESA-N	521.639	3.564	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224702543	KWRSWSRVHNVYKX-IBGZPJMESA-N	596.544	3.708	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224824181	LNDTYMDXXDLJHX-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225180760	OHKSEPHJLOWDRS-QFIPXVFZSA-N	512.047	3.887	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225256667	LKPXXDAFTKRCMK-GOSISDBHSA-N	564.502	3.707	0	40	KHAB	
COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@@H]54)[C@@H]23)ccc1O	248139752	QOWZOEVOOCSEAK-IEGRFRLISA-N	506.605	3.829	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)C1	260731078	CCLJVNNLSGKREL-UFHPHHKVSA-N	577.703	3.557	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	261006548	SRASIKWDHBMHKS-ROUUACIJSA-N	554.507	3.556	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408786475	QPGVMZNSPWFMNZ-ZRELAVNMSA-N	589.439	3.634	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC	408909966	HYMGOHQIXVYWLM-NVINZXKXSA-N	604.706	3.948	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC(=O)OC)c(Cl)c4)c(=O)n32)cc1OCC	408934626	MANHRTDFVFHNCT-QJWUKVPRSA-N	621.495	3.674	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)c(OC)c(OCC)c4)c(=O)n32)cc1OCC	408946558	PAICHBFHLCTYRA-JDQXFBDKSA-N	664.518	3.827	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409016823	ACIPNMFGVGJXKO-FUWYANJPSA-N	609.502	3.560	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034056	NBJSCHZHSMQHPP-KOBOZNMDSA-N	616.692	3.911	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(N4CCOCC4)o3)c2=O)=N1	409046969	SRZSFZDBXJJPMD-UQTDQPHJSA-N	572.083	3.670	0	40	KHAB	
CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)c4ccccc4)C3=O)cn(CC(=O)N3CCOCC3)c12	409129438	GCRNMWPBPXINCM-IWIPYMOSSA-N	517.607	3.982	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(Cl)cc1	409193041	HKEDGPYQKNASCM-MRJHHRETSA-N	586.895	3.951	0	40	KHAB	
O=S1(=O)CC[C@@H](N(c2ccccc2)S(=O)(=O)c2cc(Br)ccc2Br)C1	575420653	DFUBGZMPTKCZKS-CQSZACIVSA-N	509.241	3.594	0	40	KHAB	
CCc1nccn1CCOc1ccc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)cc1OC	585271463	HXWHTHJTELBLFX-HHHXNRCGSA-N	516.038	3.829	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CCc3c(C)n[nH]c3C)CCO2)C1=O	643556365	LHJKDTTXTPLYLQ-GDLZYMKVSA-N	510.679	3.991	0	40	KHAB	
O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H]1[C@@H](O)[C@H](c2cccc(F)c2)CN1Cc1ccc(Cl)c(F)c1	1848357494	AZGNILPMJYOPCW-OXCBMLQPSA-N	514.956	3.759	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)Nc2cccc(C(=O)OC)c2)cc1	1786051	USOYOKCCDYJIBK-UHFFFAOYSA-N	548.577	3.922	0	40	KHAB	
COC(=O)/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C1=C(N=2)/C(=C/c2ccc(OC)cc2)CCC1	2403136	BRAGDTPDFONICZ-UUHJOXNVSA-N	502.592	3.625	0	40	KHAB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1	2654531	DJPUQSNUSZZUGT-UHFFFAOYSA-N	523.998	3.718	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(OCC)cc2)CC1	2720811	PMULPWDLPXUETJ-UHFFFAOYSA-N	535.626	3.659	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(OC)c(O)c(OC)c4)c(=O)n32)cc1	8451529	UVIFFDICVLPHPJ-ABBNRAPFSA-N	571.655	3.995	0	40	KHAB	
COc1ccc(CCNC(=O)CCc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1OC	9831551	ODMHZHAJNCLHMU-UHFFFAOYSA-N	525.609	3.596	0	40	KHAB	
CC(C)CNC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1	12542119	NYRKBGOYVSLOLS-UHFFFAOYSA-N	523.611	3.721	0	40	KHAB	
COc1cc(C(=O)N(Cc2cccnc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc(OC)c1OC	12645751	KXWJLIDQNDPDDL-UHFFFAOYSA-N	517.538	3.563	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1ccc(C)cc1	12702237	FNDMZLNTSUKGLA-HSZRJFAPSA-N	521.643	3.897	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)c(OC)c1	13023570	AVMZZMZEDMCOPQ-AREMUKBSSA-N	516.602	3.923	0	40	KHAB	
COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)c1	14413168	ZMIIMFFEIQICRL-UHFFFAOYSA-N	518.975	3.978	0	40	KHAB	
CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1OCC	15940476	ZMEBETLRPKXTTD-UHFFFAOYSA-N	517.648	3.678	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Cl	19856440	DPBQPLYDMPQURA-UHFFFAOYSA-N	518.975	3.978	0	40	KHAB	
COc1ccc(CN(C)C(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)c(OC)c1	32727336	YZEMMOWAEJDLFM-HSZRJFAPSA-N	524.643	3.789	0	40	KHAB	
COc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)c2)c1	34863402	MIGLHMZWNTYZNX-JIPXPUAJSA-N	513.660	3.995	0	40	KHAB	
COc1ccc(NC(=O)COC(=O)/C=C/c2cc(OC)c(OC)c(S(=O)(=O)N3CCc4ccccc43)c2)cc1S(=O)(=O)N1CCCCC1	97979532	PWSSCKXTWXNCHO-SDNWHVSQSA-N	699.804	3.834	0	40	KHAB	
Cc1ccc(C)c(N2CCN(C(=O)c3c[nH]c4ccc(S(=O)(=O)N5CCN(c6ccc(F)cc6)CC5)cc4c3=O)CC2)c1	97985371	QUWKBRAYJCLQGQ-UHFFFAOYSA-N	603.720	3.757	0	40	KHAB	
CCOC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2nc3ccccc3n2C)cc1	100338091	UQXLOBAPQCYNME-BTYSJIOQSA-N	595.660	3.564	0	40	KHAB	
CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(OC)cc4OC)N[C@](C(=O)OC)(c4ccccc4)[C@@H]3C2=O)cc1	100421996	IWHMRSBUTHUYLK-VWDBNSKXSA-N	530.577	3.621	0	40	KHAB	
CCOC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc1)n2C	100821018	FHXRTPNBKWKHDW-UPCARPLXSA-N	501.630	3.721	0	40	KHAB	
CC(C)c1ccc(-n2nc(C(=O)O)c3csc(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)c3c2=O)cc1	100966355	WHIAMYGLQRDHKA-UHFFFAOYSA-N	540.623	3.771	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2cccc(-c3cs/c(=N\c4ccccc4)n3CCCN3CCOCC3)c2)C[C@@H](C)O1	101345825	ZETMWYUPFHKMJM-RZQSZUFZSA-N	556.754	3.969	0	40	KHAB	
COc1ccc(CNC(=O)C[C@@H]2N=C3c4ccccc4N=C(SCC(=O)NC4CCCCC4)N3C2=O)cc1	102740085	OBVOEZVTNDZTMO-QHCPKHFHSA-N	533.654	3.542	0	40	KHAB	
Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)c3cccc(I)c3)nn12	105304012	WPBRHEBEURTUGB-UHFFFAOYSA-N	520.381	3.893	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1	112247627	XFAJRSIXOGQCPR-UHFFFAOYSA-N	545.683	3.868	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	222817781	NERCBKMKQXPDLD-VWLOTQADSA-N	517.692	3.917	0	40	KHAB	
COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223311695	PLAYNHCNBWZOQA-PMERELPUSA-N	563.720	3.936	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	223400694	AFLMPWULYKOUBR-JOCHJYFZSA-N	524.083	3.757	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223878208	VDRIILPKMDPYLD-KRWDZBQOSA-N	554.482	3.830	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	225057401	GEWZDPWKAZIMBN-HSZRJFAPSA-N	627.760	3.902	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225117825	YWTIZQZLOIBPCP-VWLOTQADSA-N	557.713	3.789	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225265886	SMLVSNMYEZLDMX-HZPDHXFCSA-N	558.484	3.820	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225347274	PPIZXHCVFFSSBG-RUZDIDTESA-N	555.697	3.876	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	225382436	SQKDQOWOELCDOW-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225386349	XVBWNYZJSISWOY-XMMPIXPASA-N	539.645	3.853	0	40	KHAB	
CCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCN(c3ccccc3)CC2)n1	225886225	ZKNIWSLDLDSVOT-UHFFFAOYSA-N	516.719	3.826	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260909114	FNZBSWSQRJHDFL-OALUTQOASA-N	524.083	3.755	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	260940519	IQFYLBXRZPSUJN-MOPGFXCFSA-N	527.609	3.846	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(I)c(OCC(=O)O)c(OC)c4)c(=O)n32)cc1	409038369	VCPQZIMBSDYVPR-NQDYMZAQSA-N	692.528	3.662	0	40	KHAB	
CCc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccc(OC)cc4)CC3=O)cc2)cc1	409134930	QGBHFTJELTWVDC-JOCHJYFZSA-N	501.583	3.944	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)N5CCCC5)c(OC)c4)c(=O)n32)cc1	409164882	PDELDVUTDYQGEW-FWESEHMYSA-N	619.740	3.595	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCC(=O)OC(C)C)c(Br)c3)C2=O)o1	409398265	CKDZDUIVBCIEEG-PXNMLYILSA-N	555.765	3.905	0	40	KHAB	
COc1cc(CN2CCOC[C@@](COc3cccc(Cl)c3)(OC)C2)ccc1OCCn1ccnc1	585274915	RJFWDHYQRKQJSJ-SANMLTNESA-N	502.011	3.921	0	40	KHAB	
O=C([C@@H]1CCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1	618017893	RKCIWVURWBGRRD-XMMPIXPASA-N	571.715	3.757	0	40	KHAB	
Cc1ccc(OCCNC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc3ccccc3C(=O)N2)c(C)c1	643579265	ZGQQXHAHCALWGW-FPNNDXFKSA-N	608.780	3.784	0	40	KHAB	
CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccccc2)CC(=O)N(C)[C@@H](Cc2ccccc2)C1=O	1615158229	LCNPSYZLQBEZNE-CONSDPRKSA-N	628.770	3.851	0	40	KHAB	
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3I)cc2)s1	1079223	QNPZGZZSDHTSIO-UHFFFAOYSA-N	514.370	3.758	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O	1375474	RZEBIAOPKZCHSW-DEOSSOPVSA-N	502.619	3.891	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1	13150696	GLRNHRGZDORCQX-IBGZPJMESA-N	503.024	3.693	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccc(C)cc2)cc1OC	20061228	IFJSJVBPZXDOPK-UHFFFAOYSA-N	527.618	3.695	0	40	KHAB	
CCc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)cc1	22347213	XNGQPSNKYOUGJK-LJQANCHMSA-N	500.642	3.725	0	40	KHAB	
CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1	32721213	BFGPEXGFUZXGDZ-UHFFFAOYSA-N	500.020	3.597	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CC3)cc1	34839637	NTWSKJAHOICWGC-PEZBUJJGSA-N	503.536	3.758	0	40	KHAB	
CCCC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O	70670158	IWRKIHCCVLZYGK-NIJXNBFTSA-N	555.672	3.966	0	40	KHAB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCC)=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(N)=O)cc3)c(=O)n21	100299115	XIUNKPXRIZDHFV-FVQUOCSTSA-N	597.693	3.589	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C[C@H]3CCCO3)cc2)sc2c1CCN(C(C)C)C2	100910979	LPOAMGAQSAXYIL-LJQANCHMSA-N	549.715	3.743	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2ccc(-c4ccccc4)cc2)c2sc(=O)[nH]c2S[C@H]31	101113017	AENRQRIYZAWLBK-LJIOQOEMSA-N	518.616	3.661	0	40	KHAB	
CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(S(=O)(=O)NC4=NCCC4)c3)c2)cc1	102994516	LQLRNRKPVMQKCK-UHFFFAOYSA-N	542.639	3.609	0	40	KHAB	
C[C@@H]([C@H]1C[C@@H]2CC[C@@H]1C2)n1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1-c1ccco1	103059591	QJZKRFKDSWQKII-WFXMFSGNSA-N	501.634	3.914	0	40	KHAB	
CC[C@H](C)c1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O[C@H](C)C(=O)O)[C@@H]2NC(C)=O)cc1	107174662	WODZXGDTHGVULD-CELDANOJSA-N	513.587	3.781	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)c2ccc(F)cc2)cc1	216332353	SOBIMIHIHUPEDR-QGZVFWFLSA-N	502.564	3.924	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222562465	WSYVNGBPNGEDBR-VWLOTQADSA-N	525.646	3.595	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	222575410	PEGWHUBEDVRAGE-AREMUKBSSA-N	543.636	3.897	0	40	KHAB	
NC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)cc1	222839426	WLBJIMMCKDWVFF-UHFFFAOYSA-N	508.383	3.840	0	40	KHAB	
C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222890835	ZDEZCFPQBKJCSD-HXUWFJFHSA-N	581.666	3.661	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223072391	NKCGOSDMYZFCIV-SFHVURJKSA-N	524.083	3.755	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccc(Cl)cc3)cc2)cc1OC	223925537	LLQQGOHOJCWDOS-UHFFFAOYSA-N	504.992	3.991	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224088192	NMERHPAXLQPLEY-LJQANCHMSA-N	506.068	3.625	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224130882	MDTITCZQHXNEEZ-JOCHJYFZSA-N	503.665	3.575	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224541419	TVWZSWWPRWVOIW-DEOSSOPVSA-N	536.094	3.981	0	40	KHAB	
COc1cc2c(cc1OC)N(Cc1ccccc1)S(=O)(=O)C(C(=O)NCCOc1ccccc1OC)=C2C	224585039	NYJPTPOLTCOIOA-UHFFFAOYSA-N	538.622	3.989	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224601009	LUYXGACOHYWCDV-HHHXNRCGSA-N	595.718	3.746	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224610603	GJWBYIZYXMMAAY-OAQYLSRUSA-N	514.475	3.745	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224688521	QRZZTWMWZNKXSH-HSZRJFAPSA-N	523.099	3.532	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224731931	ZJIMPQJHMFENNC-QFIPXVFZSA-N	541.089	3.672	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	225021980	JCWGJRQHVUBIAP-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225121611	OVSRHKSAUKELFD-NDEPHWFRSA-N	551.709	3.934	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225211912	HJBSSEKEUSSARM-SFHVURJKSA-N	584.533	3.566	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225266781	TWOZRYMSEWYLSX-DLBZAZTESA-N	572.511	3.863	0	40	KHAB	
COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(CCCN3CCOCC3)c2C)ccc1OC	225292892	VUURKFZRTGPYGC-XZWHSSHBSA-N	592.766	3.993	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225322885	TZKCBODMQNBKLZ-HXUWFJFHSA-N	558.484	3.822	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225375770	XWJBXMCCQMSXHA-FCHUYYIVSA-N	517.692	3.882	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C)S(C)(=O)=O	225737274	NHTJDINTMQLJFO-MHZLTWQESA-N	551.709	3.874	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)CN(C)S(=O)(=O)c4cc(Cl)ccc4OC)cc32)cc1	226065957	YGVZDNASNVKJGV-UHFFFAOYSA-N	544.029	3.819	0	40	KHAB	
C[C@@]1(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cccc(Br)c2OCC(=O)O)C1	257214923	CNYZILUIFSBVBM-YCRNBWNJSA-N	510.356	3.902	0	40	KHAB	
CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)CCO2)CC1	257316648	VGLJSWCFINGNMB-XMMPIXPASA-N	576.930	3.650	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3nc(C)cc(O)n3)c2)C1	260712653	JQTMPKDTRNHEGA-KRWDZBQOSA-N	517.007	3.859	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1	260852447	FLNGXCQMFRMRNH-MUUNZHRXSA-N	551.709	3.934	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260939852	ZSPGPQAZNCRZSZ-LJQANCHMSA-N	539.645	3.709	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	260960984	LBDFGYZYTONSHK-UWJYYQICSA-N	512.047	3.967	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1	408594365	QBZLMZVVFYVTEN-OAQYLSRUSA-N	533.002	3.672	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc(Cl)c(OCC(=O)O)c(Cl)c4)c(=O)n32)cc1	408827326	IVOCKPHLLSDUFM-HWMPQDOQSA-N	591.469	3.966	0	40	KHAB	
CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1	409347961	PEOFUDUOUUNSPW-UHFFFAOYSA-N	516.023	3.734	0	40	KHAB	
CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(Cl)cc2)CN(C(=O)Cn2nc3ccccc3n2)CCO1	585287414	WBYQOCNHOXKRRA-LJAQVGFWSA-N	548.043	3.810	0	40	KHAB	
Cc1cc(C(=O)N2CCC3(CCCCc4ccccc4OC[C@@H](C)NC3=O)CC2)nc(N2CCCC2)n1	643561971	DNTMAAPODAVUGO-JOCHJYFZSA-N	505.663	3.918	0	40	KHAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)CC(=O)N(CC)CCOc3ccccc3C(=O)N2)cc1OC	643570507	HOWGKDDYXLYPBU-LJAQVGFWSA-N	644.769	3.601	0	40	KHAB	
COC(=O)c1ccccc1NC(=S)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	891131	VULJRCOZLIJNCW-UHFFFAOYSA-N	516.579	3.880	0	40	KHAB	
COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CN1C(=O)N[C@H](Cc3c[nH]c4ccccc34)C1=O)CC2	2639031	DBFBPECEJXSNTJ-IRPSRAIASA-N	538.604	3.822	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)CC)c2ccc(OC)cc2)cc1	6462233	WUVZPEOIFZADDJ-QFIPXVFZSA-N	539.658	3.924	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)[C@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)cc1	7060563	AWJZJSDOEURKEM-OUTSHDOLSA-N	620.732	3.535	0	40	KHAB	
COc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@H]2c2ccccc2F)cc1	9392347	PTTOARGRWIJUHJ-QHCPKHFHSA-N	503.577	3.746	0	40	KHAB	
Cc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)sc2c1	12140786	RMHKMYBFADTCPH-RTBURBONSA-N	516.689	3.611	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1	12702547	PYHLNQDHNRJMIT-AOYPEHQESA-N	520.609	3.595	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)C2CCCC2)cc1	12703072	AEFSVAYJZGFANV-RUZDIDTESA-N	506.607	3.821	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2Cl)C(=O)c2snc(C(N)=O)c2N)o1	12703839	VYEKRIRIFFJDLW-HXUWFJFHSA-N	516.023	3.822	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)C(=O)N(c3cc(C)ccc3C)C4=O)CC2)cc1	13138894	DAXDTRVOGNBEBR-UHFFFAOYSA-N	517.607	3.559	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc2ccccc2c1	16010086	HOTNDFCDXYFCRR-YRIIQKNPSA-N	507.521	3.852	0	40	KHAB	
COc1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)NCc2ccc(Cl)cc2)(c2ccccc2)CC1	97982564	HLFXVPLPQYIVIM-UHFFFAOYSA-N	557.068	3.931	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc(C(F)(F)F)c1	100294686	BTHGTYQWBBMRQT-SYQRJICISA-N	581.613	3.992	0	40	KHAB	
COc1ccccc1CN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1	100310234	FYWXJCURIWOYQY-HSZRJFAPSA-N	539.633	3.805	0	40	KHAB	
COc1ccc(Cc2nn3c(=O)/c(=C/c4cn(-c5ccccc5)nc4-c4ccc(OC)c(F)c4)sc3nc2=O)cc1	100900329	YQWNCAQPRJVHLV-QQXSKIMKSA-N	567.602	3.659	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@H](c6ccc(F)cc6)[C@H]45)[C@@H]3C2=O)c1	101175744	AXFWFOFSPNAPJW-IWBDFMBZSA-N	549.649	3.996	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)sc2c1CC[C@H](C)C2	102778072	JFXQBLBLCJIELS-HOIFWPIMSA-N	550.699	3.923	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(NS(C)(=O)=O)ccc3Cl)cc2)c(OC)c1	216490508	MQHZBXZWIBDBTL-UHFFFAOYSA-N	540.019	3.782	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222509569	OIFVPZNIDDSPPX-XMMPIXPASA-N	576.488	3.740	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222569727	PUDJGCGGXNOZOM-DEOSSOPVSA-N	550.027	3.770	0	40	KHAB	
C[C@H](C(=O)NCc1cccnc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222722417	QBXNHJDJKQEQDZ-HSZRJFAPSA-N	534.682	3.532	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222877298	KMCYMPJZCIQIAS-HSZRJFAPSA-N	568.534	3.864	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223147996	SMLCEEFUZLQUCG-MHZLTWQESA-N	537.682	3.546	0	40	KHAB	
COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223311636	PLAYNHCNBWZOQA-SSEXGKCCSA-N	563.720	3.936	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223862379	SHNJAYGCKGDHQZ-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
C[C@@H](NC(=O)c1ccc(CN(c2ccccc2F)S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1	223885373	NBZCEQJXSVXDBE-QGZVFWFLSA-N	504.605	3.686	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223983901	NSAPTCLARIMWHH-AREMUKBSSA-N	547.718	3.974	0	40	KHAB	
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCCOc1ccccc1Cl	223986969	CBFKDOPWNXPPCM-UHFFFAOYSA-N	502.976	3.502	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224227466	UTGTWYXSZUZGQK-RUZDIDTESA-N	557.713	3.789	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)c2)cc1	224382865	RUSNOIXBOQOKEM-UHFFFAOYSA-N	557.694	3.779	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CCCN(Cc2ccccc2Cl)C1	224414615	MGNFUOOOZNDWHC-JOCHJYFZSA-N	520.095	3.922	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	224494004	XMTZDMSKBIEFLK-JOCHJYFZSA-N	501.693	3.808	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3cccc(CN4CCCC4)c3)Oc3ccc(C)cc32)cc1	224626096	NXGBSXCXSXTRLY-NDEPHWFRSA-N	535.666	3.872	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224627289	QLPZQDUWLHXAKI-RUZDIDTESA-N	559.729	3.892	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	224749073	MFDXMPQKCFTBND-SFHVURJKSA-N	578.529	3.894	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225062535	XFVPXGXTTFQLOX-XMMPIXPASA-N	525.671	3.786	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225191609	NOWNFDAAKTZJTD-HZPDHXFCSA-N	516.010	3.716	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225205854	OESRALPXYFHART-HSZRJFAPSA-N	547.649	3.577	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225477730	SSRAHZHNMPONCV-NZQKXSOJSA-N	531.675	3.684	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)[C@@H](C)C(=O)NC(C)C	225487913	BYCHXSVFQBGOEP-QHCPKHFHSA-N	565.692	3.903	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225720798	OVIKPFJBAPALHX-MRXNPFEDSA-N	560.461	3.683	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1nnc(SCc2ccccc2)s1)c1ccc2c(c1)OCO2	225784712	NZOBENWWOXJCOB-UHFFFAOYSA-N	506.631	3.744	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260752937	DLXXPCFKDIOQHY-LJQANCHMSA-N	508.084	3.789	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	260823698	ZEHYZOXQTIWZOF-GOSISDBHSA-N	550.077	3.701	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	260968274	LZJDQJMZQWAUQH-JPYJTQIMSA-N	554.109	3.845	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	260999215	RKJZGCOOUNXXNO-RTBURBONSA-N	524.083	3.837	0	40	KHAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1	408587563	BNTOUVRDTHIXKK-MDWZMJQESA-N	519.667	3.744	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(I)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408806713	BJHTZBYRXAECDZ-VOMPUTFMSA-N	548.377	3.542	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC)c(=O)n2[C@H]1c1ccc(C)cc1	408836967	XIUFCYVKGFLEHK-WLJFKGHSSA-N	527.440	3.878	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408907372	MOXPTTGOAXOBSS-OWXSRONMSA-N	552.649	3.613	0	40	KHAB	
COc1ccc(OC)c(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c1	408958319	VRZPXZCXZKTXFS-DKOMQPSQSA-N	587.492	3.975	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3O)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409105248	KEWDUHHRMWEHDQ-OXIKZWMZSA-N	557.672	3.980	0	40	KHAB	
CCCN1C(=O)S/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C1=O	409255770	ZPBIJVXDEJZUGZ-VZUCSPMQSA-N	526.146	3.963	0	40	KHAB	
COc1cc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)ccc1OCCCN1CCCCCC1=O	585280947	UHQZUHPGLFMISQ-LJAQVGFWSA-N	530.637	3.648	0	40	KHAB	
CCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3CC(=O)Nc2ccc(C)c(C)c2)C1	2686607	JGDVZZWZZGJPPR-UHFFFAOYSA-N	532.622	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(OC)c2ccccc12	8425524	OKZRRKMKBWJCBC-QPJBPQEWSA-N	544.629	3.977	0	40	KHAB	
COc1ccc(CN([C@H]2CCCC[C@@H]2C)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC	8685793	BIKCOAYAINIYAN-AVRDEDQJSA-N	510.678	3.724	0	40	KHAB	
O=C([C@@H]1CCCO1)N1CCN(C(=O)[C@@H]2CCCN(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C2)CC1	8766626	COLBXJNAUDOCOC-BWKNWUBXSA-N	549.071	3.915	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(C)cc2)cc1	12479658	YLUHRNUSHYOGSI-JOCHJYFZSA-N	509.632	3.692	0	40	KHAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1cccs1	12482922	JDFLANJJPQUYGF-AMGIVPHBSA-N	517.655	3.909	0	40	KHAB	
COc1cccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)c1	12714468	GKPDBXICSNCLQQ-AREMUKBSSA-N	515.570	3.858	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	13023830	CDNPCYQUOAMMSU-RUZDIDTESA-N	500.559	3.634	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1	14411165	PFAPSOVDPPFNFC-UHFFFAOYSA-N	510.568	3.787	0	40	KHAB	
Cc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)c1C	20761582	TWWURYBRSQIAGK-PCEYSVKOSA-N	504.590	3.993	0	40	KHAB	biogenic
CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c(=O)[nH]c1=O	24746442	FRJPEFLQWLYPTA-UHFFFAOYSA-N	501.587	3.736	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@H]3C)c(=O)n2[C@H]1c1ccc(OC)cc1	27025021	KKEHCKGDQSJITJ-FMWCGOQISA-N	502.592	3.623	0	40	KHAB	
CO[C@@H]1[C@]2(O)C(=O)N3C=CC(C)(C)c4[nH]c5ccccc5c4C=C3C(=O)N2[C@]23[C@H](C)C(C)(C)N2c2ccccc2[C@]13O	42805135	PNJDFZNVNWQTFD-POBIBMPOSA-N	566.658	3.534	0	40	KHAB	biogenic,in-vitro
NS(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1	59837776	IGDDHZBQWZZIGS-UHFFFAOYSA-N	576.911	3.802	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1	60028145	DORBDMCVBLKTJH-UHFFFAOYSA-N	578.540	3.869	0	40	KHAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	79209967	LLIDXSLTGXJBBQ-KRZJEZTLSA-N	647.427	3.684	0	40	KHAB	biogenic
O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1	89847787	KLJDBYZVICJNJQ-UHFFFAOYSA-N	509.613	3.959	0	40	KHAB	
Cc1ccc(C(C)C)c(OC[C@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1	96300085	FVKSTSJKKBSPQC-XMMPIXPASA-N	515.654	3.925	0	40	KHAB	
O=C(CCCCCn1c(=O)c2sccc2n(CC(=O)NCc2ccccc2Cl)c1=O)NCc1ccc2c(c1)OCO2	97986785	DGDXXAHZHZTAKX-UHFFFAOYSA-N	597.093	3.800	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC3CCCCC3)c3ccco3)n2)cc1OC	100277024	AUVLZNGLMNFXFM-GDLZYMKVSA-N	602.648	3.945	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2C)cc1OC	100337929	STTWWWWCCQJPPC-PZGXJGMVSA-N	543.624	3.827	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)c1ccc(Br)cc1	101068085	KQLZZLPKNUDUMZ-FUHWJXTLSA-N	528.428	3.671	0	40	KHAB	
O=C(NCCCN(Cc1ccco1)C1CCCC1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1	102867473	FVRNZDWBEPEVJR-XZOQPEGZSA-N	516.689	3.525	0	40	KHAB	
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1	103014560	QDSBGACBQVVJIH-UHFFFAOYSA-N	573.693	3.572	0	40	KHAB	
CN(C)c1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2c[nH]c3ccccc23)cc1	103017753	NJQVJUYVTLSJCZ-AREMUKBSSA-N	532.666	3.817	0	40	KHAB	
O=C(Cn1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)c2ccccc21)Nc1ccc2c(c1)OCO2	105969064	IEDIHXRSQNICPU-KSEXSDGBSA-N	532.578	3.667	0	40	KHAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(I)cc1	107728722	RAVAMRURMGIXEK-WUXMJOGZSA-N	607.474	3.980	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	150350916	YKZBYPIEZWXKAL-KZYHYKASSA-N	644.503	3.773	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222379053	HCFLMVAOEDNLBS-FQEVSTJZSA-N	527.618	3.501	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222443476	XASYMNVXWRHCJB-DEOSSOPVSA-N	516.708	3.557	0	40	KHAB	
C[C@@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222706219	MPBVAANXAZHNSW-NRFANRHFSA-N	528.074	3.835	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(OC)cc2)C(=O)Cc2ccc(OC)c(OC)c2)cc1	222959987	DBTHRGCAJFHNKA-HXUWFJFHSA-N	506.599	3.997	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223076566	WDWMQEHIEUFRPR-VQTJNVASSA-N	566.120	3.989	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223253471	OBKFOWUDCZMQNJ-IBGZPJMESA-N	500.448	3.621	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](C(=O)NCc2ccccn2)c2ccccc2)cc1	223511793	IKOZHAKZNCCDTM-WJOKGBTCSA-N	586.714	3.938	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	224106752	JYXDTHLFCCTNGT-QFIPXVFZSA-N	521.683	3.979	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224267344	KDPCXGDHVYEINS-XMMPIXPASA-N	554.068	3.651	0	40	KHAB	
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3nc(-c4cccc(Br)c4)no3)s2)c1	224683294	XERYCIZLXDMAII-UHFFFAOYSA-N	549.432	3.732	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224733188	WECPFSVVAGDMPU-IBGZPJMESA-N	596.544	3.708	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	224778480	VHKPMDMSCZHIMX-NDEPHWFRSA-N	591.730	3.923	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225025500	FBBAYWZIHVOZPQ-OAQYLSRUSA-N	601.697	3.990	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225129371	VGDXVHSQHWWGTR-QHCPKHFHSA-N	517.692	3.883	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	225382745	OAUDUSXEOSKWPW-IBGZPJMESA-N	560.072	3.716	0	40	KHAB	
COc1ccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccccc3)n2)cc1	225752793	UWMUFJIJKMQLJY-UHFFFAOYSA-N	508.581	3.648	0	40	KHAB	
O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccc(F)cc1)CC2=O)NCCN1CCCC1	253400722	LOGXIXHZCVOHFN-UHJOWHAZSA-N	548.703	3.843	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1	260864241	ZTAVIHWIAKLPBX-HSZRJFAPSA-N	524.083	3.838	0	40	KHAB	
O=C(O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(F)cc3)c(I)c2)C1=O	408592150	LEYFAHPBVUTZMU-VIZOYTHASA-N	622.128	3.591	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1	408671306	UCJNZYNBNWEJNM-JFBZGBKQSA-N	502.954	3.856	0	40	KHAB	
O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1Cl	408684932	KMBFTUDQVACKDI-DUYGSNODSA-N	513.377	3.894	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C(=O)N1CCCCCC1	408693258	LOQJVVMFRYPNKZ-UHFFFAOYSA-N	535.688	3.687	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1OC	408701803	FZTOENZVUNDOQM-UHFFFAOYSA-N	588.082	3.603	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408830494	GCPONXJPEMBAHT-VZIOXZNFSA-N	585.476	3.803	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1cccs1	409120935	UTFHKFQOQOOPDV-ODMPFRHRSA-N	527.627	3.628	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409169374	YATNBSVZDBAVIK-UHFFFAOYSA-N	648.741	3.812	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)ccc1OCC(=O)N1CCOCC1	409349388	PNPFPMCVWBNANL-IWIPYMOSSA-N	553.637	3.731	0	40	KHAB	
O=S1(=O)C[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)[C@@H](NCc2ccccc2)C1	575424667	VHIGDFRQSJWSDN-BJKOFHAPSA-N	549.512	3.595	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)Cc1nnnn1CCc1ccccc1)OCCO3	1374000	NVMNXEUZNRINHW-UHFFFAOYSA-N	522.609	3.773	0	40	KHAB	
CC[C@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCc3ccc(F)cc3)C(=O)N12	2967262	RTFPJRRXKQXDGL-KKSFZXQISA-N	509.607	3.529	0	40	KHAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)cc2)no1	3230520	ZCWLPNBZGCVYKG-UHFFFAOYSA-N	526.596	3.861	0	40	KHAB	
COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC[C@H]4CCCO4)c3)c3ccccc23)cc1C(N)=O	4030494	PZGVDYKYQPNQJW-HXUWFJFHSA-N	547.637	3.914	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)O[C@@H](C)C(=O)N(C)c1ccccc1	6144268	KHRYQDMZQMMTIA-NRFANRHFSA-N	562.648	3.802	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	6227766	GGEONPNPUOUYQO-GVMLUORFSA-N	575.599	3.984	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1	6601312	ZOGGOMGWJGZKBD-QHCPKHFHSA-N	537.642	3.678	0	40	KHAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)c(F)c2)cc(C(=O)OC)c1	8810929	QOCOSSCHGOILMU-UHFFFAOYSA-N	504.467	3.591	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1	12709924	UHXVEMSRZRRKND-RUQXJDCSSA-N	508.015	3.647	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(OCCOc3ccc(S(=O)(=O)N(C)C)cc3)cc2)cc1C	12921046	ILGNJHCLKIYXCM-UHFFFAOYSA-N	518.657	3.837	0	40	KHAB	
COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c(OC)c1	20060975	GGDLHMJFWOXKFR-UHFFFAOYSA-N	507.461	3.826	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1C(=O)N1CCCC1	26115403	FAPGMMMHTDHICQ-UHFFFAOYSA-N	510.641	3.770	0	40	KHAB	
COc1cc([C@H]2C3=C(COC3=O)N(c3ccccc3)[C@@]3(Nc4ccccc4)COC(=O)[C@@H]23)cc2c1OCO2	35326533	XYGODGIBYGKECA-ZBAJWAEMSA-N	512.518	3.820	0	40	KHAB	
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)O	36543716	BTVGCEKXCBYAQS-JAXLGGSGSA-N	512.632	3.763	0	40	KHAB	biogenic
CC(C)NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nn(Cc4cccc(Cl)c4)c(=O)n3c2c1	64587984	DVNAAXZVIONFRR-UHFFFAOYSA-N	501.974	3.699	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](C)[C@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4ccccn4)[C@@H](C)[C@@H]3[C@H]2O)cc1OC	67898973	WQJXETVMYMEECV-KLVKEUCGSA-N	523.674	3.973	0	40	KHAB	biogenic,in-vitro
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712379	JGESCIUGARWNKA-ZYMMPZCLSA-N	548.599	3.553	0	40	KHAB	biogenic
COc1cc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc(OC)c1OC	100308386	KWRZEWZAJRLNLH-VWLOTQADSA-N	589.674	3.863	0	40	KHAB	
Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N([C@@H](CC(C)C)C(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100864400	RZEQDWUQVYCUPE-RWCSFIAYSA-N	512.653	3.717	0	40	KHAB	
COc1ccc(C(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1S(=O)(=O)NCc1ccccn1	102996668	VHSOKAFDRHSLBH-UHFFFAOYSA-N	570.624	3.761	0	40	KHAB	
COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)ccc1O	104099297	UBCBUPVTRIWICX-ZOBUZTSGSA-N	519.398	3.709	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1	222788780	SVTMQSCZPORDNF-QHCPKHFHSA-N	537.682	3.979	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	222906309	GBOCVVJFUQQNSB-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223160853	FRDNXCGWQDASOQ-RTBURBONSA-N	538.508	3.856	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223365485	WMLAICGKFLPOAI-NRFANRHFSA-N	514.475	3.948	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223379158	KOUMRIVGGHSWKB-SANMLTNESA-N	588.126	3.899	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224222556	UTVIZBHXQZSNDG-AREMUKBSSA-N	527.687	3.830	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224233017	WISAKVJXPTVDEN-XMMPIXPASA-N	532.682	3.613	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224799536	WREMCEOFXOTANH-IBGZPJMESA-N	566.120	3.989	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225028720	ZSQVVCPUIPUYLU-XMMPIXPASA-N	532.682	3.695	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(OC)cc4)c4ccccc4O3)ccc21	225110105	VZNWJRNRFOJCCE-QFIPXVFZSA-N	525.608	3.687	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225195434	FNHJTKCUDVMWTP-OFAXGOBFSA-N	544.490	3.956	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225449496	HKMJYDDQDILJBY-RUZDIDTESA-N	517.692	3.618	0	40	KHAB	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCOCCOCCOCCOCCC(=O)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	230290466	PNYHBAKBBQCIDX-QXIHPRNESA-N	842.025	3.563	0	40	KHAB	
CN1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(C(=O)c3ccccc3Br)C2)CC1	257281746	OQUDISDAVBPMQS-SANMLTNESA-N	514.464	3.915	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260779601	ZRIAIJDUJWNZAT-HSZRJFAPSA-N	567.708	3.982	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260821932	WVHMRYISUPMAIY-HXUWFJFHSA-N	533.666	3.857	0	40	KHAB	
Cc1cc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)ccc1Br	260823518	YTHFYROFIFINLR-QGZVFWFLSA-N	556.498	3.995	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260868465	DKHCJNPUHVVRPG-GOSISDBHSA-N	512.047	3.743	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl	261028032	WTSMIXXOHMAJTM-GOSISDBHSA-N	524.083	3.755	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1	408646137	VPCHYCBADNNZJP-NXEUSJOTSA-N	523.383	3.943	0	40	KHAB	
CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c(C)c2)CC1=O	408674416	ZJYPNGWQQNPMFQ-JELJJVIASA-N	526.589	3.910	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)cc1	408693272	MFMIODBUPBHHHM-UHFFFAOYSA-N	559.666	3.850	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(I)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	408860957	JLDXJVKLHPCZFN-DMVFFGLYSA-N	659.296	3.776	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409024783	WORAHTYXHURJNF-ZVYKEMNCSA-N	591.867	3.678	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(OC)c(O)c3)c2=O)=N1	409033869	GHDDMYDKFAKDJK-JGTYQCAFSA-N	543.041	3.955	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409110508	CYHIAUWJMDSHSY-DYVLXPNXSA-N	581.650	3.584	0	40	KHAB	
Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CN(C(=O)c3ccc4nn[nH]c4c3)CCO2)ccc1Cl	585287402	VWBLIWCIKHLNOX-SANMLTNESA-N	512.010	3.613	0	40	KHAB	
O=C(c1cnc2sccn2c1=O)N1CCC2(CCCCc3ccccc3OC[C@@H]3CCCN3C2=O)CC1	643557742	VQIRITDEXIBOIK-NRFANRHFSA-N	520.655	3.775	0	40	KHAB	
COCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2cncnc2C)Cc2ccc(Cl)cc21	643565043	ADADVDODDDUYPS-UHFFFAOYSA-N	522.049	3.966	0	40	KHAB	
CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)N(C)CCOc2ccccc2)NC(=O)c2ccccc2OC[C@@H](CC(C)C)N(C)C1=O	643578900	KTRDHWBYHUEHQN-RTVRTQBESA-N	594.753	3.509	0	40	KHAB	
CC(C)CCO[C@@H]1CN(C(=O)c2ccccc2F)CCN(Cc2ccc(F)cc2)CCCCOC[C@@H](O)[C@H]1O	643586513	KHAXFUYEFDWCPK-MPFGFTFXSA-N	548.671	3.873	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCCO5)c(=O)n32)cc1	1413780	JCWSUQSOPYHYKB-DBXPASCUSA-N	539.613	3.654	0	40	KHAB	
CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1	3356655	AVECTAYKORBXBN-UHFFFAOYSA-N	516.395	3.746	0	40	KHAB	
COc1ccc(CN(CC(=O)NCCC(C)C)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)cc1	6133961	SXLSDSBJANIWFE-UHFFFAOYSA-N	515.680	3.601	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1	9193770	ZBQOYXHYMLRYTO-IRPSRAIASA-N	511.626	3.848	0	40	KHAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc(OC)cc3)n2-c2ccccc2)cc1	9369068	WWOOEZDUYKZKRI-UHFFFAOYSA-N	517.611	3.874	0	40	KHAB	
Cc1cc(C)cc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)nc3ccccc3c2=O)c1	12591913	OWIOFZYEVDLSFM-UHFFFAOYSA-N	522.652	3.984	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1	13063096	HFILRSJRWFXXSB-FYYJVHHASA-N	519.554	3.839	0	40	KHAB	
COc1ccc(C(=O)N2CCC[C@@H](c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)C2)cc1OC	13083312	SJNBHKMIWWVVNV-QGZVFWFLSA-N	508.966	3.666	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	13712676	HEJPLRGMQZGCQL-FQEVSTJZSA-N	502.058	3.554	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)CC1	14398937	XQACBXFSOAZMLA-UHFFFAOYSA-N	500.448	3.897	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccccc1	19798729	MVQXVKRSZRUPPY-UHFFFAOYSA-N	502.438	3.901	0	40	KHAB	
COc1cn(CC(=O)Nc2ccccc2C(F)(F)F)c(CN2CCN(c3ccccc3)CC2)cc1=O	22698667	OMWFXCZEJXSBHD-UHFFFAOYSA-N	500.521	3.837	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)n2Cc2ccccc2)c1	103104011	GZPCTDOXUAMTCL-UHFFFAOYSA-N	578.720	3.854	0	40	KHAB	
O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccc(OC(F)F)cc4)C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1ccccc1	103152219	DDNBIKIMHZHHII-ICDZXHCJSA-N	544.518	3.959	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	105497664	RMENHDHXUIAIBU-DKOMQPSQSA-N	601.475	3.503	0	40	KHAB	
COc1ccc(CCNC(=O)CCCn2c(SCC(=O)NCCc3ccc(OC)c(OC)c3)nc3cc4c(cc3c2=O)OCO4)cc1OC	150429697	QPMUQTXXPOMBKK-UHFFFAOYSA-N	692.791	3.750	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Br)OCO4)c(=O)n2[C@H]1c1ccc(OCC)cc1	208503226	NWEKTQKQQCGYBD-KIHONOKQSA-N	571.449	3.688	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	222605635	QFKZPPLUILSFLR-IBGZPJMESA-N	513.591	3.547	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	222611831	JVPYVGQTLSQQHM-DEOSSOPVSA-N	576.488	3.740	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c2ccc(F)cc2)cc1	222679616	MCUGZYVCJAZXPS-KRWDZBQOSA-N	500.548	3.678	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccc(C)cc1	222790352	NHXULYMQLSFHEQ-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222810631	UNZBJEMNCHXDNE-LJQANCHMSA-N	520.095	3.903	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223037703	SUBPOISXBJAILG-SFHVURJKSA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223213473	LVHPLGIVVVNBAJ-LJQANCHMSA-N	537.963	3.817	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223814878	NIGVLONELCLPCA-QHCPKHFHSA-N	549.665	3.824	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224368089	VAFIRSQVSJLNJS-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224410374	DGTPQLTVAYMIRR-FQEVSTJZSA-N	560.500	3.720	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(I)cc2)[C@H](C)C(=O)NCC(C)C)cc1	224478702	GUUAHKLJGXPTGV-QGZVFWFLSA-N	524.399	3.868	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccccc2)c1	224542488	NJIBFSBEBNMGNO-UHFFFAOYSA-N	507.656	3.647	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224605948	RLGDGUOFQMUMMH-QFIPXVFZSA-N	508.084	3.994	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	224618715	RRGIVGKEAILIMY-DEOSSOPVSA-N	501.693	3.736	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224627472	MMWKGORWHOBIIL-VWLOTQADSA-N	517.692	3.618	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224751822	OLPKAAFGJHGZRZ-SANMLTNESA-N	525.646	3.756	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225154751	GUMCLCBSJCIRDF-GOSISDBHSA-N	522.067	3.642	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225439727	UTFKOMVUTVCZGH-VQTJNVASSA-N	552.535	3.898	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225644020	BPQHMNPWICPDGC-INIZCTEOSA-N	547.480	3.687	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225742605	BIEJTEZDTXYXTI-NDEPHWFRSA-N	568.715	3.851	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]3[C@@H]3C=Cc4ccccc4N32)cc1	229626451	INPYUMODYYMMGD-HFLBTKGNSA-N	506.558	3.923	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1	260893525	LWZONKTXSMWCGU-OAQYLSRUSA-N	537.126	3.759	0	40	KHAB	
O=C(NCc1ccco1)c1nnc2n1-c1ccccc1OC1(CCN(C(=O)c3ccc(F)cc3)CC1)C2	306137648	RCEOOYWBGJHCIJ-UHFFFAOYSA-N	501.518	3.539	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(I)c2)C1=O	408548924	NMQMFGKPSRAZKC-CXUHLZMHSA-N	526.714	3.589	0	40	KHAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1)Nc1cc(Cl)cc(Cl)c1	408581282	SEUZFBNTVRUBFV-BTYIYWSLSA-N	506.386	3.659	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	408928055	VHRQUKJMXVYHKU-XQAWFANUSA-N	645.528	3.520	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)c(OC)c1	408980366	VWPXHQGRAWRBNV-UPWSPCOFSA-N	571.655	3.908	0	40	KHAB	
O=C1NC(=S)N/C1=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(I)c1	409002836	WQWSCCGIRHDZNI-VGOFMYFVSA-N	606.179	3.518	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1	409030598	GLIXEWLVHZRYSU-NKYAOSOXSA-N	594.686	3.538	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)N4CCCC4)cc3)c2=O)=N1	409170877	WYSGVZVSBOIOJN-FWESEHMYSA-N	619.740	3.597	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(OC)cc3Br)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409334594	HMXJRMBNVKTRKP-SPVXFMEISA-N	601.475	3.697	0	40	KHAB	
COc1ccc(Br)cc1NC(=O)[C@@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)[C@@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)C(=O)O	409386157	LJFCRAUZIVGHCH-RRPNLBNLSA-N	718.462	3.800	0	40	KHAB	
COc1ccccc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)Cc1nnnn1Cc1ccccc1	1325092	CGHLUZLBJHJOAM-UHFFFAOYSA-N	524.581	3.545	0	40	KHAB	
COC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1	1906955	CDRCQHKLRNALAJ-UHFFFAOYSA-N	548.577	3.921	0	40	KHAB	
CCc1cccc2c(/C=C3\NC(=S)N(c4ccc(C)c(C)c4)C3=O)cn(CC(=O)N3CCOCC3)c12	9296231	UJHSBESBJQBBJW-IWIPYMOSSA-N	502.640	3.942	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@@H](C(=O)NC3CCCC3)c3cccs3)n2)o1	12704537	UZHABHLCFONJEJ-HSZRJFAPSA-N	506.588	3.842	0	40	KHAB	
Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1	12808853	IFWRXALTYSBMDD-UHFFFAOYSA-N	522.048	3.635	0	40	KHAB	
CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(OC)cc(OC)c3)cc2Cl)CC1	14276789	LGVGXLNLTYEAJX-UHFFFAOYSA-N	505.040	3.933	0	40	KHAB	
CC(C)CCCn1c(O)c([C@H]2c3ccccc3Oc3nc(O)n(CCCC(C)C)c(=O)c32)c(=O)[nH]c1=O	18039713	LEZQFTRFGQNYHH-LJQANCHMSA-N	510.591	3.663	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1	19941575	NZSXBANYXXBRKF-HOFKKMOUSA-N	513.646	3.530	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2cc(Cl)ccc2C)CC1	19973147	XACBECPJAISTDC-VWLOTQADSA-N	522.053	3.651	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O	57640992	HRVFKZRFGRXQNO-ZCYQVOJMSA-N	506.582	3.995	0	40	KHAB	
COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1S(=O)(=O)N1CCCCC1	60028705	BDAWGNOZPLYUMV-UHFFFAOYSA-N	588.123	3.843	0	40	KHAB	
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)(c2ccccc2)CC1	70700552	WGBGCKVPFPSDCV-DQEYMECFSA-N	549.668	3.758	0	40	KHAB	biogenic
CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CCNCCCOC)ccc2OC)cc1Br	97982614	IIBMVOXHRKOZFO-UHFFFAOYSA-N	544.468	3.612	0	40	KHAB	
Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCCCN4CCN(c5ccccc5F)CC4)nnc23)cc1	97986849	IKCNKNBEIKNVQY-UHFFFAOYSA-N	581.696	3.801	0	40	KHAB	
COC(=O)COc1ccc(NC(=O)Cn2nc(-c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)c3ccccc3c2=O)cc1	98003730	QNVUXUJPJRTSQU-UHFFFAOYSA-N	604.685	3.737	0	40	KHAB	
O=C(NC(=S)Nc1ccccc1C(=O)O)c1cc(I)ccc1I	100007574	ZIWSBABFBXSWFL-UHFFFAOYSA-N	552.131	3.721	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(C)o2)cc1	100324661	CZZTZSAERFBCIR-JOCHJYFZSA-N	537.573	3.578	0	40	KHAB	
O=C(Nc1ccc(I)cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O	101063953	RJUJJZYNJKHBFG-RPEUOYKBSA-N	538.385	3.894	0	40	KHAB	
O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	103018014	BXENZTUERINASJ-OAQYLSRUSA-N	546.020	3.560	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222558374	XUGDYEMONFNVAD-AREMUKBSSA-N	525.646	3.595	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)s1	222860490	GZVOFMWWCJHTGH-UHFFFAOYSA-N	547.467	3.944	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223002096	ZPONUFKNBFLSNH-HNNXBMFYSA-N	575.323	3.531	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccncc1)Cc1ccccc1	223156443	VWFUFLLAYLYQMU-PMERELPUSA-N	588.705	3.939	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223164004	SPKUGJILCFSSNF-DLBZAZTESA-N	542.471	3.686	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223216024	TZQRHTBZHAHPOD-MHZLTWQESA-N	554.688	3.523	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCc2ccncc2)cc1	223227308	GCVTVVZKMORNGC-HKBQPEDESA-N	600.741	3.808	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223398465	AOFVCPPEAWXNNU-BKMJKUGQSA-N	547.677	3.694	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	223420531	BYNFTRRAIBMXKD-SANMLTNESA-N	523.655	3.752	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224447971	VRVSOKHIFIAFLV-QFIPXVFZSA-N	517.692	3.739	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225153956	PGQRXCPDCDMHKZ-DEOSSOPVSA-N	516.708	3.558	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225334627	PUTBKVSZFMAKRX-VWLOTQADSA-N	575.728	3.735	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225519309	WIUOFBYISPIYHD-NFBKMPQASA-N	513.660	3.642	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225593125	MCFAFXVUVCXHKS-HHHXNRCGSA-N	551.709	3.936	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225656660	JOXBRNLNSMMBSW-FQEVSTJZSA-N	511.644	3.556	0	40	KHAB	
O=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCSc1ncn[nH]1	226022831	JDXXVSNLKMALMH-UHFFFAOYSA-N	534.878	3.864	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3ccc(Cl)cc32)cc1	260934946	NQQWECYRLOXQAQ-OSPHWJPCSA-N	549.070	3.886	0	40	KHAB	
CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCCN3CCOCC3)CC2=O)cc1	408573613	BYFLTYDQJJTOSL-QFIPXVFZSA-N	601.542	3.529	0	40	KHAB	
CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O	408675177	AIBPMWWUZQDAFS-LQOLNCQKSA-N	511.800	3.640	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)C1	408700830	MPRNDWDSOGSTRJ-SFHVURJKSA-N	534.631	3.662	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(O)c(OCC)c4)c(=O)n32)cc1OCC	408943656	LSBPHYBXOUQPKR-HIFDDZRDSA-N	559.040	3.573	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409016817	ACIPNMFGVGJXKO-BQKOIMKZSA-N	609.502	3.560	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409017112	FKQFMRHOUPGGMO-JAYSWQADSA-N	536.650	3.850	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(I)c1OCC	409021517	LKOLATIXUQUQQQ-WOJGMQOQSA-N	549.365	3.928	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(Br)c(N5CCOCC5)o4)c(=O)n32)cc1	409038359	OMHXHMCGKFDLTF-NLZIUFDSSA-N	616.534	3.778	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc4c(c3)OCO4)c2=O)=N1	409041805	JXIORAICCNNXCJ-XOBACGFXSA-N	541.025	3.969	0	40	KHAB	
CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)c1OCC(=O)O	409276171	OMRINYYNDJPLRR-NVMNQCDNSA-N	520.947	3.886	0	40	KHAB	
O=C1NCc2ccccc2OCc2cn(nn2)CCCC12CCN(CC1(O)CCN(c3ccc(F)cc3)CC1)CC2	643568836	ITAMAXQJQLSBNX-UHFFFAOYSA-N	562.690	3.520	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)Nc3ccc(C(=O)N4CCN(c5ccc(C)cc5)CC4)cc3)CC2=O)cc1	1889260341	XSHWANNHFBADKC-HSZRJFAPSA-N	512.610	3.958	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1	886120	RRJSNAJILDFLJD-XMMPIXPASA-N	520.615	3.832	0	40	KHAB	
C[C@@H](C1OCC2(CO1)COC([C@H](C)S(=O)(=O)c1ccc(Cl)cc1)OC2)S(=O)(=O)c1ccc(Cl)cc1	1667563	QQKPXTFZRKNRSD-LQJUMKEWSA-N	565.493	3.750	0	40	KHAB	
Cc1c(-c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12	3971937	FQGWKISUWBXXJZ-VNOFEJHXSA-N	646.737	3.896	0	40	KHAB	in-vitro
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	6162923	GRIOYQGZOIMABB-MHZLTWQESA-N	543.578	3.761	0	40	KHAB	
O=C([C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1	8440391	KKCCECDXUJNZJP-PMERELPUSA-N	589.739	3.979	0	40	KHAB	
O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccccc1Br	11617084	BPYHYYLHZDGFRM-UHFFFAOYSA-N	509.356	3.892	0	40	KHAB	
COc1cc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)ccc1O	13496458	AIBGFNBDPJJBTG-VWLOTQADSA-N	513.627	3.957	0	40	KHAB	
COc1cc(/C=C/C(=O)N2CCN(C(=O)c3ccccc3)CC2)ccc1OS(=O)(=O)c1ccc(C)cc1	16044527	VBPUGHPKQLYUTC-RVDMUPIBSA-N	520.607	3.769	0	40	KHAB	
COC(=O)c1cc(NC(=O)c2cc(I)c3ccccc3c2O)cc(C(=O)OC)c1	16194022	OOTSEDWMNDQVAT-UHFFFAOYSA-N	505.264	3.976	0	40	KHAB	
CCOC(=O)c1oc2ccc(S(=O)(=O)Nc3cc4c(cc3N3CCCCC3)n(C)c(=O)n4C)cc2c1C	16683020	OUBKKILKRIIGDQ-UHFFFAOYSA-N	526.615	3.899	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)c1	20235920	VUZQXKTYWVEVMO-UHFFFAOYSA-N	509.628	3.556	0	40	KHAB	
CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc3c(c2)OCCO3)CC1	21577588	YSIPXNLBBISSEF-UHFFFAOYSA-N	503.024	3.687	0	40	KHAB	
CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)n2CC	100821023	JVMYKPFAGFNJKX-IZHYLOQSSA-N	501.630	3.815	0	40	KHAB	
CC1(C)O[C@H]2[C@H](COC(=O)c3ccccc3)O[C@H](n3cnc4/c(=N\C(=O)c5ccccc5)n(C(=O)c5ccccc5)cnc43)[C@@H]2O1	104063364	MYUKPIBDMWQDNO-QFSUYQHLSA-N	619.634	3.937	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	111461282	SESRTJLAQJGUED-MBNKTHEGSA-N	612.296	3.934	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222483705	XVQHXSADUNIEHY-DEOSSOPVSA-N	554.068	3.651	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222734347	KHHYYMHFFSGDBA-AREMUKBSSA-N	583.682	3.733	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	222836968	AWLHOKOXOXIDML-SFHVURJKSA-N	524.083	3.837	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	222893848	PIBAMUQTMKWOSW-HSZRJFAPSA-N	567.708	3.722	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223262320	YVXXGZBUJXUOJW-SANMLTNESA-N	547.677	3.696	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223689891	WRHZXMPCFWYQLW-QFIPXVFZSA-N	508.084	3.871	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223745815	MJHMVBTXTUQFKM-MUUNZHRXSA-N	551.709	3.854	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1	223777272	HCBNIVOJAFWITR-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223816716	IDYZGJOAKJMXNM-XMMPIXPASA-N	505.656	3.950	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224256462	FHYBPIQRTITVHZ-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224833278	PWTJJSBFOROVGL-GOSISDBHSA-N	507.603	3.597	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)s1	224872572	UULTVOPKNQIAIQ-HXUWFJFHSA-N	500.627	3.830	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225126531	IIKMORVGJYLOSI-FCHUYYIVSA-N	517.692	3.882	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225650301	DYZRQWQXRHBPFR-VGOFRKELSA-N	512.047	3.967	0	40	KHAB	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@@]3(O)C(=O)OC)C2)C1	254047246	OGWKCGZFUXNPDA-AIOHJKLXSA-N	824.972	3.518	0	40	KHAB	
Cc1ccccc1S(=O)(=O)N1CCO[C@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1	257245207	IONFWZUOERKNHJ-RUZDIDTESA-N	507.052	3.890	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1ccccn1)c1ccccc1)Cc1ccccc1	260726680	ZKGSOILHYWUBNP-PMERELPUSA-N	556.688	3.930	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)NC1CCCC1)S(C)(=O)=O	260823856	XIXHYRZQOKYOIE-RUZDIDTESA-N	529.703	3.890	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	260856036	JAVMOMXVRHFLDH-HXUWFJFHSA-N	587.670	3.600	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260978294	AUSWTMDZPPILDC-MOPGFXCFSA-N	568.534	3.946	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	408602016	BRHHDAGBADZPGP-UHFFFAOYSA-N	528.583	3.641	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OCC)=C(c1ccccc1)N=2	408915652	QKGFFOAULCZRHT-NVINZXKXSA-N	574.680	3.939	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409016826	ACIPNMFGVGJXKO-LWYWAORZSA-N	609.502	3.560	0	40	KHAB	
CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(I)c1OCc1ccc(C(=O)O)cc1	409069626	WLHROVCZCCFNSK-UHFFFAOYSA-N	540.306	3.697	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Br)c(O)c(I)c3)C2=O)c1	409105289	MIHVSNTVCDTZPM-OVCLIPMQSA-N	556.154	3.599	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c2=O)=N1	409150870	FEYIHQCPJRAQOQ-RFZPLYKNSA-N	584.723	3.937	0	40	KHAB	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)cc1NC(C)=O	575425955	JOJMYLKSSRNWEO-KKLWWLSJSA-N	784.935	3.868	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCc2ccccc21)OCCO3	913448	OBHLZUZDKSUSTL-AREMUKBSSA-N	510.529	3.625	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2992544	FGJCKDZFEFGXMR-QCHPHUCNSA-N	573.465	3.587	0	40	KHAB	
O=S(=O)(c1ccccc1)N1CCC(c2nc(O)c3nnn(Cc4ccc(Cl)cc4Cl)c3n2)CC1	6161818	OUHGEEURUMLPJU-UHFFFAOYSA-N	519.414	3.850	0	40	KHAB	
COc1ccccc1N1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCCC2)CC1	6177010	PSWULIJWOXGURN-HHHXNRCGSA-N	543.628	3.669	0	40	KHAB	
COc1cc2c(c3oc(=O)c(CC(=O)N4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)c(C)c13)CCC(C)(C)O2	8765317	BQHRRUPBEYDLOR-MSOLQXFVSA-N	504.583	3.564	0	40	KHAB	biogenic
CCC(C)(C)NC(=O)[C@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1OC	13031957	RGKIGGMLVGZROO-SANMLTNESA-N	518.618	3.866	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccccc3)N(CCc3ccncc3)C2=S)cc1	15321337	KHTRMDKOQAYYBA-QHCPKHFHSA-N	502.596	3.832	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)c(C)c2[nH]c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	22864721	PPSYVHJAMWMOGW-HHHXNRCGSA-N	543.672	3.912	0	40	KHAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N23)cc1	36006820	LIQTWWOKDRTPTE-WELLZUMNSA-N	508.530	3.739	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(CN4CCCC4)cc3)Oc3ccccc32)cc1	44873026	WISZZGVRIWJXPM-HHHXNRCGSA-N	521.639	3.564	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1	44902893	RKNUNRCUOLWNSW-UHFFFAOYSA-N	520.658	3.512	0	40	KHAB	
Cc1cc(NC(=O)c2cc(I)ccc2I)cc(C(=O)O)c1O	59825541	RHYDCZSVWYGPCB-UHFFFAOYSA-N	523.064	3.860	0	40	KHAB	
CCc1nnc(-n2nc(C)cc2C)n1N1[C@H](n2nnc3ccccc32)CCC[C@H]1n1nnc2ccccc21	96568850	UFSHTULYKRKWHV-DQEYMECFSA-N	508.594	3.652	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)C2)cc1	100093842	ZDFKLTOWINMGSH-IBGZPJMESA-N	529.640	3.535	0	40	KHAB	
CC(C)C[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12	100166584	OXQWRDPRSYEMRK-JBRONXBDSA-N	562.670	3.637	0	40	KHAB	
COc1cc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc(OC)c1OC	100308333	ZTCJFPBVDIFOHE-XMMPIXPASA-N	581.695	3.995	0	40	KHAB	
CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc4ccccc4n3c2=O)c1	100901643	RDESVXAKFHQECO-JLPGSUDCSA-N	527.631	3.560	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@@H]3C)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	100919196	SSTFVLQSSNSNRY-UIKKAKGWSA-N	530.602	3.540	0	40	KHAB	
COCCNC(=O)c1ccc(Cn2c(SCC(=O)Nc3cccc(C(C)=O)c3)nc3ccccc3c2=O)cc1	101616694	JWZLUKCXASKNHR-UHFFFAOYSA-N	544.633	3.754	0	40	KHAB	
CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccccc1	103044376	FBKBGOKMIUAHDK-AREMUKBSSA-N	562.758	3.889	0	40	KHAB	
COc1ccnc(Cn2c([S@@](=O)Cc3nccc(OC)c3OC)nc3cc(OC(F)F)ccc32)c1OC	222412237	BQNKFVSAFVWDEA-QNGWXLTQSA-N	534.541	3.818	0	40	KHAB	in-vitro
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222863662	RSMSZCURWFPDNJ-GOSISDBHSA-N	531.581	3.698	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	222890759	GAJAUSSDYUNCDC-RUZDIDTESA-N	517.692	3.882	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223210831	LCANSGNCBKGXKB-HHHXNRCGSA-N	579.719	3.699	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](C(=O)NCc2ccncc2)c2ccccc2)cc1	223511912	LSMLHMLMVRXYIY-WJOKGBTCSA-N	586.714	3.938	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	223552773	GNWONTSSCDQYEU-HSZRJFAPSA-N	501.693	3.917	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	223619153	CAAUKCKMCYXRMU-NRFANRHFSA-N	511.619	3.883	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223763356	FNEIVGZUMXYPRU-HSZRJFAPSA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	224025004	DTXFZZASMPKXKS-OAHLLOKOSA-N	549.999	3.687	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@@H](C)C(=O)NCC(C)C)cc1	224201962	PHYRWORGZFUPPE-QFIPXVFZSA-N	509.672	3.958	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224339745	NKNDVZZDCZPPIY-XMMPIXPASA-N	536.094	3.981	0	40	KHAB	
COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(Cl)c1Cl	224373433	SJTVJIIBCDGJOC-UHFFFAOYSA-N	523.460	3.534	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224540998	IVQJSQIAGCUECW-HSZRJFAPSA-N	554.109	3.847	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224769084	HUHMNGHNERDDMT-QFIPXVFZSA-N	512.047	3.679	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224808957	KWRMXIPNULSGAV-SFHVURJKSA-N	512.047	3.969	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225105814	XFVKHZVLUKUQAE-RBUKOAKNSA-N	538.508	3.856	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225413882	AUQJOAWTSMBOJO-NHCUHLMSSA-N	533.691	3.582	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	225467441	OLFIAZSWKGUWHH-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225627594	SKSBLSISNYYSMI-DEOSSOPVSA-N	532.037	3.631	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)[C@@H]3CN(S(=O)(=O)Cc4ccccc4)c4ccccc4O3)s2)cc1	225657675	PVXVUNSHQNSYRE-QFIPXVFZSA-N	522.608	3.950	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225660445	DUTNNUCWYNCTIY-QFIPXVFZSA-N	517.692	3.800	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)Cc1ccccc1	260717147	IMGRTHRROBSYBL-PXJZQJOASA-N	567.683	3.653	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260881687	BZUQWKFFSCUPOE-JPYJTQIMSA-N	541.089	3.814	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260899257	NUJCMYVFZRDRCG-GOSISDBHSA-N	512.047	3.743	0	40	KHAB	
CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C	408594887	CWSXAEYWVBHKOW-QFIPXVFZSA-N	525.631	3.951	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)sc2c1CCN(C)C2	408618380	KBXJINSDARLQAH-UHFFFAOYSA-N	539.985	3.600	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	408687236	ONRDQNCUXWUPMV-TZSGAMSQSA-N	544.604	3.544	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408781744	DHRMDMUYSRMKSI-VFHYMGCCSA-N	530.577	3.789	0	40	KHAB	
NC(=O)C1CCN(C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1	409004268	BQNTZFYYKHFIHE-UHFFFAOYSA-N	518.850	3.562	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C3\C(=O)N(C)c4ccccc43)c2=O)=N1	409116240	MCKVURKGNNTSRJ-MYXKAAJQSA-N	541.032	3.874	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1cccc2ccccc12	409146006	PQOWZPOGUBMSST-OWXSRONMSA-N	514.603	3.969	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)c2=O)=N1	409164186	DSSPNRALUQFWDB-FQWZWQHVSA-N	684.609	3.587	0	40	KHAB	
N[C@@H](Cc1ccccc1)C(=O)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl	575443260	RSNGYMXYLYKGCN-FQEVSTJZSA-N	514.807	3.958	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2ccccc2Cn2ccnc2)Cc2ccccc21	643554416	IKEFAJHJXVBJJW-UHFFFAOYSA-N	503.647	3.667	0	40	KHAB	
CC[C@@H](C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@H]4[C@H](OC(C)=O)O[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C	1848349819	MQVVFSSMYRIHJE-LMNPUWCJSA-N	833.928	3.672	0	40	KHAB	
COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=S)NCCc3ccc(OC)c(OC)c3)c(=O)[nH]c2c1	879764	QFBHEUVRXCJAPS-QFIPXVFZSA-N	511.644	3.652	0	40	KHAB	
CCCOC(=O)CN1C(=O)[C@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21	2068180	GCBLYBIXWJRUSH-WSUXWNOTSA-N	533.216	3.845	0	40	KHAB	
O=C(CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(F)cc3)N2C1=O)NCc1ccco1	2967606	LYHTUXOOSQSFEN-OAQYLSRUSA-N	519.558	3.846	0	40	KHAB	
CC[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	3238249	GWGCTGSPMLRMGX-HSZRJFAPSA-N	511.582	3.884	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074851	YAGNTTSZDIUPRF-GMAHTHKFSA-N	529.016	3.796	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccc2ncccc2c1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N	6075021	HCLVSURGIWBAIR-QFIPXVFZSA-N	516.627	3.671	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1ccc(OC)c(OC)c1	6821009	GMYVKXBQYNAMHV-JOCHJYFZSA-N	506.607	3.536	0	40	KHAB	
COc1ccc(-c2nnc3s/c(=C/c4ccc(OCc5ccccc5)c(OC)c4)c(=O)n23)cc1OC	9189114	YXFRZPQFDNDCGB-ZVHZXABRSA-N	501.564	3.971	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CS(=O)(=O)c2cn(CC(=O)N(C(C)C)C(C)C)c3ccccc23)c1	9519921	RQJMAYMGOCABAY-UHFFFAOYSA-N	515.632	3.716	0	40	KHAB	
Cn1c(SCC(=O)N2CCN(c3nc4ccccc4s3)CC2)nc2sc3c(c2c1=O)CCCC3	9968531	SIQLLBGXRKQTEL-UHFFFAOYSA-N	511.698	3.924	0	40	KHAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1	12481337	BBHZFUJXVSXUEO-VAVYLYDRSA-N	529.616	3.987	0	40	KHAB	
COc1ccc(CN(C)CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c(OC)c1OC	12700349	SSKLTNIUSMCIGQ-UHFFFAOYSA-N	526.055	3.611	0	40	KHAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)c2C(=O)OC)C1	97963519	WJATZPRVLQPHOQ-INIZCTEOSA-N	549.671	3.865	0	40	KHAB	
O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	100289773	MTGVFWSBSLQVMY-AHWVRZQESA-N	538.599	3.816	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)cc1	100626388	FUYUHQMUTALUKJ-MUAVYFROSA-N	559.623	3.527	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)cc2)cc1OC	100626427	NQHVEKJRSNLPSS-BTYSJIOQSA-N	543.624	3.827	0	40	KHAB	
COc1ccc(-c2cc(C(=O)Nc3cc(-c4ccc(OC)c(OC)c4)nn3[C@H]3CCS(=O)(=O)C3)no2)cc1	102436104	JPONNLCPRQFFQW-SFHVURJKSA-N	538.582	3.843	0	40	KHAB	
O=C1/C(=C\Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2C(=O)N1c1cc(Cl)ccc1N1CCOCC1	102926552	IWIZGKRZJYBRGG-QOMWVZHYSA-N	609.104	3.838	0	40	KHAB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	103008446	LSXAPSTYKMLBOR-UHFFFAOYSA-N	537.638	3.515	0	40	KHAB	
CCCCc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	112247110	DOFKBXPCUIXNGS-SANMLTNESA-N	541.695	3.732	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)c2ccc(F)cc2)cc1OC	139732308	QJYFJDJKGJQLBQ-UHFFFAOYSA-N	600.650	3.873	0	40	KHAB	
O=C(COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc1)N1CCOCC1	214998495	QLGSITCLAHXJTC-DEDYPNTBSA-N	517.401	3.923	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c2ccc(F)cc2)cc1	215973183	SOCLDKODBQAKEI-UHFFFAOYSA-N	570.624	3.864	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	215989430	STTUNWABLWZIMR-UHFFFAOYSA-N	598.634	3.627	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222754019	FSLCILNHGCDZBH-CYBMUJFWSA-N	598.290	3.527	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	222759899	JMMVWHRFDTWSLP-SFHVURJKSA-N	538.508	3.856	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222939525	TWHKUWZCDOOTNF-GOSISDBHSA-N	519.973	3.678	0	40	KHAB	
O=C(NCCO)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	223158514	XLJYGHBCYMKWAN-SSEXGKCCSA-N	623.678	3.893	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223463839	MJLJFGIWDXWWAD-NRFANRHFSA-N	533.691	3.584	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223487672	NISCJMJMCVWZPI-SANMLTNESA-N	525.646	3.531	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	223710114	DSSNWGFJKSHIMD-XMMPIXPASA-N	501.693	3.997	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223738447	KCMKXMGICQTEOL-QDPGVEIFSA-N	568.715	3.993	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223786063	ILHGVKPUSOYSDH-QFIPXVFZSA-N	534.078	3.988	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223805475	NCXWNSYZZGUEGC-QFIPXVFZSA-N	512.047	3.969	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	224004756	KSROVOQIEYGVLX-QHCPKHFHSA-N	533.691	3.584	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224410703	SFBWPVIXHSLAHL-LJQANCHMSA-N	518.438	3.842	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224696267	CYYAGYOXAFNFLC-QFIPXVFZSA-N	534.078	3.844	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2	224838338	WASSSDFROBMVFG-FQEVSTJZSA-N	561.676	3.619	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225082120	MGNPAFVGERMZOQ-OAQYLSRUSA-N	524.481	3.549	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225434613	DBBQVNWXAIQXID-JOCHJYFZSA-N	527.609	3.848	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(I)cc1	225492813	PVIHTWCYBRFZKL-ZDUSSCGKSA-N	531.188	3.596	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@H]3C2=O)c1	248127901	INFMZOKDRQGTML-SEAFADMZSA-N	526.980	3.998	0	40	KHAB	
CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C(=O)Cc1ccccc1)CC2=O	253405649	SVPYRFVMFGPHOQ-QQLRTLFNSA-N	503.643	3.586	0	40	KHAB	
Cc1ccc2nc(O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3ccco3)C[C@H]3CCCO3)cc2c1	253499174	PRRUECCULWVRBV-OTNCWRBYSA-N	504.591	3.778	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccncc1)Cc1ccccc1	260725395	VWFUFLLAYLYQMU-SSEXGKCCSA-N	588.705	3.939	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	260877867	HEAOXJZTFLOGRV-ROUUACIJSA-N	524.481	3.547	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261095967	VDOGYSVZOHWNEA-OUTSHDOLSA-N	580.751	3.863	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	261097127	VHMACNYLBPLVRZ-IRXDYDNUSA-N	542.471	3.686	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	261118012	YWPQZISDOKMTTO-FIPFOOKPSA-N	568.715	3.993	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(I)c1OCc1cccc(C)c1	408549590	VJDYHKKIRYWCQQ-VCHYOVAHSA-N	550.349	3.643	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC(C)C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408605960	ZMXDRNDWYCJBPQ-RBXKPUFLSA-N	594.686	3.536	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1cccc(Br)c1	408630048	MRAQFCDRMQSPKF-UHFFFAOYSA-N	508.438	3.870	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)cc1	408689217	RPBXMDLLPULDKS-DHIUTWEWSA-N	506.555	3.975	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408767879	GYKTZRVRWAXBHY-XFBBMMLJSA-N	603.491	3.595	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)c2ccccc21	408956145	YVAWWSYERLTXKA-KEPJHFNWSA-N	603.697	3.642	0	40	KHAB	
CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409103058	AEEFZOHWLNNNFY-QTTRZTASSA-N	565.692	3.528	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3O)c(=O)n2[C@H]1c1cccc2ccccc12	409162197	SZGXSBQPIAVATJ-XXMKCSCWSA-N	500.576	3.666	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c2=O)=N1	409163096	LUAXVPITOYCEPC-CFEDROAVSA-N	619.740	3.597	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	409266731	YAQXHWZIQSHZTO-UHFFFAOYSA-N	625.510	3.910	0	40	KHAB	
CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C	409356228	LUTKCZGHHDGZRH-RUZDIDTESA-N	564.712	3.937	0	40	KHAB	
O=S1(=O)C[C@@H]2[C@@H](C1)N(S(=O)(=O)c1ccc(C3CCCCC3)cc1)[C@H]1CS(=O)(=O)C[C@H]1N2S(=O)(=O)c1ccc(C2CCCCC2)cc1	575420656	DIPCOUOCZSZOIY-ANLCFORVSA-N	710.962	3.808	0	40	KHAB	
O=C(c1cc(COc2ccccc2F)on1)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1	643554717	KMLTXDIYONOBQK-NDEPHWFRSA-N	523.561	3.526	0	40	KHAB	
CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@@H](O)c4ccccc4)CC(=O)N32)cc1OC	2122407	TVWGKFXOPKOATQ-NHWZYIIXSA-N	525.605	3.994	0	40	KHAB	biogenic
Cc1ccccc1C(=O)N[C@@H](NC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(Cl)(Cl)Cl	2140206	HRQHMEOMFFUNQM-SIFCLUCFSA-N	513.878	3.577	0	40	KHAB	biogenic
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCN(Cc2ccccc2)C3)cc1	2725216	GFCUHRKMYRNCDY-UHFFFAOYSA-N	540.711	3.949	0	40	KHAB	
COc1ccccc1CN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1ccc(F)cc1	6134163	NQBDJCHMJOVUKQ-JOCHJYFZSA-N	527.622	3.518	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(CCc1ccccc1C)C(=O)c1snc(C(N)=O)c1N	6462064	ROHGYLRSHAIERZ-HSZRJFAPSA-N	537.686	3.872	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)CC)c2ccc(O)cc2)cc1	6462205	SZSFGBMMJOATPI-NRFANRHFSA-N	525.631	3.621	0	40	KHAB	
CC[C@@H](Sc1nc2ccccc2c(=O)n1CCCC(=O)NCc1ccco1)C(=O)NCc1ccco1	9473359	TYZOPOKZWFDCSK-JOCHJYFZSA-N	508.600	3.866	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)S(C)(=O)=O	9891944	BWKBCZLHHRWNQW-UHFFFAOYSA-N	501.992	3.683	0	40	KHAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)NC12CC3CC(CC(C3)C1)C2	12542561	PAXJONQPFAZKPW-UHFFFAOYSA-N	528.593	3.734	0	40	KHAB	
CCOc1ccc(OCC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1	12860718	RKIXTKNTYJIKLL-UHFFFAOYSA-N	518.614	3.868	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(C)C)C(=O)O	12883212	PRSSXAGTWUPFHZ-NNWRFLSQSA-N	517.667	3.712	0	40	KHAB	biogenic
CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	13499382	UPGWIZHLIBXDJV-QFIPXVFZSA-N	503.607	3.979	0	40	KHAB	
CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1	14397465	RDYMBMCEQWPJRI-UHFFFAOYSA-N	503.602	3.534	0	40	KHAB	
COC(=O)c1cc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)c(OC)c4)C3)ccc2s1	20017194	LJBIPNLPNHKEKW-OAHLLOKOSA-N	518.613	3.745	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cc(Cl)ccc2OC)cc1OC	59646298	PKYHZJHDVWCSFQ-UHFFFAOYSA-N	601.081	3.998	0	40	KHAB	
C[C@@H]1CN(C(=O)C[C@H](N)C(=O)N2Cc3ccccc3C2)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1	72105280	VAHNMPYIDDIFGT-HRFSGMKKSA-N	518.608	3.847	0	40	KHAB	
COC(=O)c1cc(C(=O)OC)cc(-c2ccc([C@H]3c4c(c5ccccc5oc4=O)O[C@@H]3C(=O)OC)o2)c1	79189170	KDFYCOYBROSTIM-REWPJTCUSA-N	504.447	3.692	0	40	KHAB	biogenic
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2cccc(Cl)c2)cc1	100407660	IJXIJURTUPBHCP-UHFFFAOYSA-N	544.029	3.655	0	40	KHAB	
CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)sc2cc(C)ccc21	100877210	FRAWJPGXVDJYDA-GREHKBSCSA-N	515.657	3.879	0	40	KHAB	
C[C@H](NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2	102029278	PAYASKFREBQNNI-FTVAOMEISA-N	554.738	3.708	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccc(I)cc3)=C(C)Nc3nc(CCCO)nn32)c(OC)c1	103105870	WRTDSGTYNYOIFY-JOCHJYFZSA-N	575.407	3.752	0	40	KHAB	
COCc1nnc(NC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)s1	108449545	HHSOSLBNTSTUPQ-FNZWTVRRSA-N	611.721	3.936	0	40	KHAB	biogenic
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1	222447436	LLNBQKIOTAZMHD-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1	222965169	GYLTUBFLMDMCGX-HSZRJFAPSA-N	623.772	3.862	0	40	KHAB	
COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1	223135877	UAZPVXLPLPOTII-INIZCTEOSA-N	525.465	3.886	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223287890	MZWUXJNHYFSVLC-AREMUKBSSA-N	588.126	3.899	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	223471563	NSHBNRYOWRSENE-RUZDIDTESA-N	525.646	3.925	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223612599	JTRWDWDKUUNTNY-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	224027556	RSERGQDKUZCQNE-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	224531948	XRAJXGACTKBPJV-JOCHJYFZSA-N	508.084	3.994	0	40	KHAB	
CCCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)s1	225126216	VBKJJZSLZDBFFX-IBGZPJMESA-N	520.658	3.952	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225127134	CIXIVXNRFKYAMT-FGZHOGPDSA-N	545.702	3.644	0	40	KHAB	
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(CCCN3CCOCC3)c2C)cc1NS(C)(=O)=O	225477312	QSTPPCMRPWTPOV-NSOVKSMOSA-N	598.795	3.779	0	40	KHAB	
CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H]([C@@H]5C4=O)[C@@H]4C[C@H]64)cc3)CC2=O)cc1	226404304	URWDOMIRPKGNRM-KIFLGWAVSA-N	512.562	3.601	0	40	KHAB	
COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCS(=O)(=O)N3CCCCC3)CCOCC2)c1	257329664	XKXNFTGUCMSOGP-UHFFFAOYSA-N	518.651	3.773	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC	260775831	IDCCXNYQYUFMOB-LJQANCHMSA-N	566.120	3.989	0	40	KHAB	
Cc1ccc(COc2c(I)cc(/C=C3/NC(=O)N(CC(=O)O)C3=O)cc2I)cc1	408593805	RLTOOPOFVABILF-LZYBPNLTSA-N	618.165	3.761	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	408611162	SICOINXVEIGCDL-UHFFFAOYSA-N	579.027	3.995	0	40	KHAB	
O=C([C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408714877	XZSOGWJUAUWTNR-LJQANCHMSA-N	554.496	3.608	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(O)c(Cl)c4)c(=O)n32)cc1OCC	408936618	PIHZCMYQFMTMDJ-UYNZCYITSA-N	549.432	3.828	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3O)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408939894	IURCFBCYVCSNBH-RTXJXEIKSA-N	579.856	3.547	0	40	KHAB	
CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n21	409011099	DPJPSROPEYEPFB-STRJEARYSA-N	548.661	3.887	0	40	KHAB	
CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1I	409015399	MWOAKRBSUVYGLE-GZTJUZNOSA-N	505.312	3.530	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1ccc(OC)cc1	409117340	LKKZQVRVEBWSIR-KZYHYKASSA-N	551.624	3.575	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C1=O	409239121	BZHKZOOPWJHQIH-PXLXIMEGSA-N	544.564	3.561	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	409273418	QSMYSFQTQCQWOV-YSSBIZNGSA-N	548.646	3.650	0	40	KHAB	
COc1ccc(NC(SCC(=O)Nc2ccccc2C(F)(F)F)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409386277	MGLYEGSKQMPERJ-UHFFFAOYSA-N	522.505	3.760	0	40	KHAB	
COc1ccc([C@H](CC(N)=O)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)cc1OCCc1ccc2c(c1)CCO2	524729620	AMPLZJBGGIAEGH-KHGZIGHDSA-N	653.732	3.699	0	40	KHAB	biogenic
CCc1nccn1CCOc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)ccc3Cl)C2)ccc1OC	585281611	NBDPCILDLHVJFK-XCZPVHLTSA-N	530.065	3.872	0	40	KHAB	
CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(Cl)cc2)CN(C(=O)CCc2ccnn2C)CCO1	585284749	ILCGZPJWFIQWOD-MUUNZHRXSA-N	525.049	3.731	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)S(=O)(=O)c2ccc(F)cc2)cc1	923840	UPXRZQYEERWKPV-UHFFFAOYSA-N	510.543	3.838	0	40	KHAB	
O=C(Nc1ccc2c(c1)OCO2)[C@H]([C@H]1CC=CCC1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21	1419053	VYSKATJEYNDZOP-KMRXNPHXSA-N	524.581	3.947	0	40	KHAB	
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1	2131748	SMOQRYGCGRTZCB-CTNGQTDRSA-N	543.646	3.991	0	40	KHAB	biogenic
COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc4c(cc32)OCO4)c(OC)c1	2688541	JHTBFXUAAYCNOA-UHFFFAOYSA-N	504.470	3.756	0	40	KHAB	
CCCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccc(N3CCOCC3)cc2c1=O	2976417	MDHDAAKAWCZRHB-UHFFFAOYSA-N	512.035	3.987	0	40	KHAB	
CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)c2C(N)=O)C1	4177763	ZTKZQJUEFHHSOY-IAGOWNOFSA-N	518.705	3.532	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccco2)cc1	6074633	DKXAPLMFUSAWPK-AREMUKBSSA-N	562.627	3.644	0	40	KHAB	
Cc1ccc(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(S(=O)(=O)c5cccc6ccccc56)C4)nc32)cc1	6161874	BVDCXESOBMXEHU-NRFANRHFSA-N	514.611	3.593	0	40	KHAB	
COCCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nc2sc3c(c2c1=O)CCC3	6905284	YLTSSKWPRCQLQM-UHFFFAOYSA-N	502.643	3.942	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@@H]2CCCO2)c(OC)c1	6924567	DXBZMJDCRVKIJF-IBGZPJMESA-N	501.584	3.956	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccc(F)cc2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1	7059828	HYSDHUZSTJDDIZ-XMMPIXPASA-N	547.612	3.672	0	40	KHAB	
CCOc1cc(/C=N/NC(=O)c2ccc(I)cc2)cc(Cl)c1OCC(=O)O	10118656	HNXNKOLLTVMBDJ-ZVBGSRNCSA-N	502.692	3.571	0	40	KHAB	
Cc1ccc2sc(N(CCN(C)C)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc2c1C	10186781	VRSOWKDNTOKVTO-UHFFFAOYSA-N	506.719	3.970	0	40	KHAB	
COc1ccc(-n2c(SCC(=O)N3C[C@@H](C)O[C@H](C)C3)nc3c([nH]c4ccccc43)c2=O)cc1OC	10244899	DPETZQBTNAGXRX-HZPDHXFCSA-N	508.600	3.612	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1N	12473766	KRFXXIALCBOEHD-HSZRJFAPSA-N	517.586	3.663	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1	12476869	YFXKRDDKWIHXTQ-LADGPHEKSA-N	525.053	3.966	0	40	KHAB	
CCc1cccc(CC)c1-n1c(SCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)nnc1-c1cccnc1	12537904	KVMGBMNTZBONKD-OAQYLSRUSA-N	513.689	3.582	0	40	KHAB	
CC[C@@H](c1nnnn1CCOC)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)c(C)cc2[nH]c1=O	13064759	KGRSMFABQPOJOO-VWLOTQADSA-N	534.661	3.991	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1	14412218	QAGDCOYUVNYJRD-UHFFFAOYSA-N	501.630	3.795	0	40	KHAB	
CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3C1(C)[C@@H]1C(=O)N(c3cccc(C)c3)C(=O)[C@H]21	15930341	UUCPNUROIKNHRV-YOFWZTOFSA-N	526.589	3.744	0	40	KHAB	
COc1cc(OC)cc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)c1	17376731	TZEUHBZSMOHSFM-KMRXNPHXSA-N	597.690	3.582	0	40	KHAB	
COc1cccc(N2CCN([C@@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1	20083629	LHYBZJCZUBKMOC-VWLOTQADSA-N	501.635	3.807	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3cccc4c3c2NC4=O)c(=O)n(-c2ccccc2)n1C	29747568	QYJJRSHHFOZRKP-UHFFFAOYSA-N	699.771	3.603	0	40	KHAB	
COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)CN2CCN(C(C)=O)CC2)[C@@H]3c2ccc(OC)cc2)cc1	33497072	WEXUYLAVZMJNTA-LLSVEFBUSA-N	516.642	3.991	0	40	KHAB	
COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O	35840272	CKPOIXXYEJTRKN-DEOSSOPVSA-N	522.561	3.789	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCCC1)c1cccc(OC)c1OC	38145156	XPLLPOFURNSWOF-QHCPKHFHSA-N	567.668	3.687	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	59924442	SHTWOLNVBMPMBM-INIZCTEOSA-N	578.540	3.869	0	40	KHAB	
CC(C)(C)OC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C	100222532	WWMMJDGQZAJVKE-RSPHESMNSA-N	569.747	3.655	0	40	KHAB	in-vitro
C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc2ccccc12	100293696	JJCDCZFDIZCROE-ITUROAMUSA-N	537.638	3.592	0	40	KHAB	
CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccc(Cl)cc4N4CCN(c5ncccn5)C[C@@H]43)C2=O)cc1	101391669	XPJLYJVASCWDDZ-UFHPHHKVSA-N	531.016	3.967	0	40	KHAB	
COc1cc(C(=O)N[C@@H](CCSC)C(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc(OC)c1OC	102977571	MADZHDKBKPHEDX-LRDDRELGSA-N	560.456	3.836	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc2OC)cc1	102994188	ITIHSGPOVOAIGG-UHFFFAOYSA-N	573.693	3.852	0	40	KHAB	
Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2-c2cccc(C)c2)cc1	103104637	OCHXBVJHLJUHKO-UHFFFAOYSA-N	592.747	3.991	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	222542230	YBTLLHGNABXXCU-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)CC1	222581390	JRZQFFMDUAPBTK-UHFFFAOYSA-N	541.066	3.824	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1	222782907	RREOWBGTLULCKY-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223196888	MULKORDQSJVBHI-JOCHJYFZSA-N	517.692	3.800	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223253891	AQBNZQPYJCBRAG-FQEVSTJZSA-N	514.475	3.930	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223686321	VNOLCODXLKIIPK-XMMPIXPASA-N	545.702	3.994	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224541337	LBAASQUQOQFKQJ-HSZRJFAPSA-N	536.094	3.981	0	40	KHAB	
Cc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	224813732	FWNPGWKJOFYCJI-KWXIBIRDSA-N	515.654	3.801	0	40	KHAB	
CCCSc1nnc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)s1	225146716	OXEWFGWIGRSFQH-UHFFFAOYSA-N	508.647	3.891	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1	225414428	VLAPBMWDUZLXFG-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	225604522	CVBBEBZNONFBKM-SANMLTNESA-N	558.100	3.891	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225703763	HKEOUTYNIPEQKJ-INIZCTEOSA-N	560.461	3.683	0	40	KHAB	
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCCN(C(=O)c4cccc(Cl)c4F)C3)n2)[nH]n1	257214180	CKXGNUIYXHOLMY-SFHVURJKSA-N	527.048	3.891	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260766453	GWGRAVSWRDOPHN-QGZVFWFLSA-N	554.507	3.556	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260823524	YUFOYIQZEOOAFZ-LJQANCHMSA-N	521.655	3.713	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	260874424	LZOCQCODRCBXNR-HHHXNRCGSA-N	585.698	3.774	0	40	KHAB	
CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCCOC)CC2=O)cc1	408583195	ZIFJSHIDPHZUNP-LJQANCHMSA-N	546.462	3.843	0	40	KHAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1C(=O)NC[C@@H]1CCCO1	408617752	JCPPHENCKFZQBS-NRFANRHFSA-N	511.575	3.569	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	408631027	ZECAIAVVWOKACR-UHFFFAOYSA-N	510.568	3.711	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@H]1c1ccc(Cl)cc1	408755022	XUFVDDFVULAYBL-BHCQIWIZSA-N	692.700	3.976	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)c(C)c1	408927581	XPNFSNMSFRZGBU-IBGZPJMESA-N	501.630	3.897	0	40	KHAB	
CCCCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	408991701	QYKHWVHIWDQKTR-HXUWFJFHSA-N	514.429	3.877	0	40	KHAB	
CCCOc1c(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cccc1OC	409017639	SPIVEHSUGOWIGF-NQCZSQBNSA-N	596.702	3.630	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)CC1	409026269	KMPZCSXIUPFIKG-UHFFFAOYSA-N	523.449	3.755	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)Cc2ccccc2)cc1	409065435	SFNSVPVNMBTRED-UHFFFAOYSA-N	514.047	3.888	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC	409158787	YZTVZNLONSMYMK-UWVJOHFNSA-N	548.957	3.694	0	40	KHAB	
COc1cccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1OCC(=O)Nc1ccc(C)cc1	409201776	OALRXDCHZJBBOW-HYARGMPZSA-N	532.528	3.692	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Br)c1OCC	409209711	HYTMHCQDVIEXGT-LICLKQGHSA-N	506.328	3.917	0	40	KHAB	
COC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O	524729835	LLHYTDSXYGJQTM-WRHNGFHOSA-N	551.548	3.804	0	40	KHAB	biogenic
C[C@@H]1CN(C2CCN(S(=O)(=O)c3cccnc3)CC2)CCN1c1ncc(C(F)(F)F)cc1Cl	618257485	XMJPCKKBCWUXFW-OAHLLOKOSA-N	503.978	3.513	0	40	KHAB	
CC(C)[C@H](C(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCC2)N1C(=O)c2ccccc2C1=O	1466201	PYEGGIMOJOYTLJ-JOCHJYFZSA-N	502.596	3.821	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	1836518	AUPQFJCKCAGEQR-GJFKPFFXSA-N	522.623	3.603	0	40	KHAB	
CC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2nc3ccccc3s2)CC1	6014973	XYXPWCIOQBWWJU-HSZRJFAPSA-N	544.641	3.520	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)cc1	6076931	GQGFEAYJOVYBFP-RUZDIDTESA-N	519.556	3.950	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)o1	6281232	FBLIHJVLFJGMDN-RLWLMLJZSA-N	557.636	3.921	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1	6601580	HXCDGPLUMAMXNY-HSZRJFAPSA-N	521.643	3.978	0	40	KHAB	
Cc1c(C(=O)/N=c2\sn(-c3ccc(Cl)cc3)nc2C(=O)N2CCCCC2)nnn1-c1ccc(F)cc1	8770554	ULFSLQZEVOKOQX-VYIQYICTSA-N	525.997	3.983	0	40	KHAB	
CCN(C(=O)Cn1c(=O)n(-c2cc(OC)c(OC)c(OC)c2)c(=O)c2ccccc21)c1cccc(C)c1	9615995	MVVVISCCCDBRBZ-UHFFFAOYSA-N	503.555	3.540	0	40	KHAB	
Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCc1ccccc1)c1ccc(O)cc1	12474313	KPUFEUIQPPQSQC-HSZRJFAPSA-N	515.595	3.543	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1	12702646	IVPHBXYAMLGHCE-RUZDIDTESA-N	518.549	3.920	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1	13096954	RQGXVCUOXFRIBQ-UHFFFAOYSA-N	510.568	3.884	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	14397235	WCFUXVPMFWLBDR-UHFFFAOYSA-N	502.420	3.555	0	40	KHAB	
Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21	16010317	XZTBIWMMJZCLSO-NLPMMIMISA-N	515.953	3.545	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1N1CCCC1=O	20491907	SJIZACVAXCPOCB-UHFFFAOYSA-N	505.640	3.918	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	97946113	CAOODUHAMWSFCN-ZDQFFALBSA-N	623.481	4.000	0	40	KHAB	
COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C	97954262	WWHDJJDKTKLCPB-GSDHBNRESA-N	542.523	3.838	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](c2ccc(O)cc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1	100323957	FWIBQTYBLGFZFL-XMMPIXPASA-N	545.621	3.551	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cccc(C)c2[nH]c1=O	100377258	HSIXMXJLPMAJFU-QHCPKHFHSA-N	548.644	3.599	0	40	KHAB	
O=C(O)[C@@H]1[C@@H]2C(=O)N([C@H](c3ccc(Cl)cc3)c3nnnn3C(c3ccccc3)c3ccccc3)C[C@@]23C=C[C@H]1O3	101386705	CXXROTRHFWUWOR-KPXSSMBYSA-N	554.006	3.920	0	40	KHAB	
O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2	101391340	UQRYPVGZWLLCCE-CTQZMECCSA-N	554.990	3.760	0	40	KHAB	
COc1cc(C(=O)N[C@@H](CCSC)C(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)cc(OC)c1OC	103060048	WBTRGYDHUIVEQZ-HNNXBMFYSA-N	560.456	3.756	0	40	KHAB	
C[C@@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)N1c2ccccc2C[C@H]1C	103072725	SWAJLUKXPUSHFN-RTBURBONSA-N	548.690	3.745	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	103405251	IXDFUDRXDYAWNZ-ORDRXGECSA-N	552.656	3.588	0	40	KHAB	
O=C(O)CNC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2Br)cc1	103825566	MSZWNZUNLYOYRS-KGENOOAVSA-N	522.355	3.673	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	209053055	YDYIRWVQSCKRNU-ZMUHTPIZSA-N	519.406	3.819	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	223124464	BGANOBXDIWHRRZ-HXUWFJFHSA-N	500.448	3.621	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223164818	IARBAJSKYJHNJV-QHCPKHFHSA-N	516.708	3.638	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223286872	ASNTZCRHPRJMMV-BKMJKUGQSA-N	565.692	3.736	0	40	KHAB	
O=C(NCc1ccccn1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223295441	FADSIOURBXQTST-YTTGMZPUSA-N	614.724	3.568	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	223384002	IQYCQUVVXAJMIF-MHZLTWQESA-N	553.681	3.761	0	40	KHAB	
COc1ccccc1CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223402492	UBJBLYSRYDCIKJ-AREMUKBSSA-N	544.073	3.626	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223522618	LKVFWZWQOBEHPY-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223683665	JIZMNVWDDJFYRR-QDPGVEIFSA-N	568.715	3.993	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224013486	LTYMBHRMZNSUTG-QHCPKHFHSA-N	542.073	3.977	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224129212	XZXIZQXQWBBBRY-QHCPKHFHSA-N	515.676	3.636	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	224407535	PNYJTZPJGTVYGY-FQEVSTJZSA-N	500.448	3.703	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224924853	XHJYFPHGZUVOFF-INIZCTEOSA-N	560.500	3.720	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225123812	XNOHFWNZRYKYKT-XMMPIXPASA-N	516.708	3.558	0	40	KHAB	
Cc1cccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C	225592482	BHNYNQFJZRSGHP-NRFANRHFSA-N	505.656	3.931	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)c1	225653263	XXYKCJOAMOMUBA-QFIPXVFZSA-N	583.707	3.850	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225682527	BSFGZWPLQYCKLP-KRWDZBQOSA-N	531.572	3.800	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	226003324	VCKHBCMCLXQXBL-XMMPIXPASA-N	529.014	3.541	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	226019259	TVTCLBBWAIXSTM-XMMPIXPASA-N	529.014	3.807	0	40	KHAB	
Cc1ccc(CN(CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)S(=O)(=O)c2ccccc2)cc1	226061142	GEZFORDJGPJITG-UHFFFAOYSA-N	502.596	3.883	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260710506	CQGMFESOKXUYFU-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260792245	NUDSDBZVMLSSAB-OAQYLSRUSA-N	517.692	3.882	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)Oc3cc(C)ccc32)cc1	260885906	APKFVBIWDIQCNT-GDLZYMKVSA-N	613.758	3.630	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	260985989	BSHWFLUOEOTHCC-ROUUACIJSA-N	527.609	3.982	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	260994710	QNYHSRPZKZEEGH-SJORKVTESA-N	528.046	3.586	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1Cl	408636920	WCNQWBDUXGSKGA-UHFFFAOYSA-N	565.000	3.971	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccccc3)S(C)(=O)=O)cc2)c1	408695779	ZDISPZSTKPNWMS-UHFFFAOYSA-N	501.630	3.981	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(C)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	408808248	FHWLJEGFUBAOOG-LMSRTUJASA-N	561.660	3.624	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1cc(OCC)c(OC)cc1Br	409139156	ALWASQKKSNNJDY-NXLSWJSLSA-N	626.529	3.705	0	40	KHAB	
O=C(O[C@H](C(=O)Nc1ccc(I)cc1)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1	409386914	ONBSSWRHHVUIAI-VQTJNVASSA-N	559.312	3.766	0	40	KHAB	
CC(C)c1ccc2c(c1)OCCC1(CCN(Cc3ccccc3Cl)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O	1548889603	IBKPDDFVZQOROG-VWNXMTODSA-N	562.132	3.521	0	40	KHAB	
CCOc1ccc(CC(=O)N2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)cc1	1615105564	BESPBCJZTKJIFZ-CCNCKIRNSA-N	573.734	3.835	0	40	KHAB	
CC(C)c1cc(C(=O)N2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)on1	2037884898	GXWQAOQSQLNAPU-RMTZWNOUSA-N	548.684	3.619	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(c2nc(Nc3ccc(Cl)c(Cl)c3)nc(N(C)C)n2)n2cnnc2)cc1	779832	IDDGWFPDBSRUKB-UHFFFAOYSA-N	520.406	3.547	0	40	KHAB	
Cc1cccc(-n2c(=O)c3c4c(sc3n3c(S[C@H](C)C(=O)N5CCOCC5)nnc23)CO[C@@H](C(C)C)C4)c1	1293730	FYSPFWHXRUODTM-YLJYHZDGSA-N	553.710	3.840	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	1382353	CUIRBRVMPDBHIW-SANMLTNESA-N	513.577	3.769	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3Br)c(=O)n2[C@@H]1c1cccc(OC)c1	2186383	PUTBNUIHQILZIG-VLOXRPPESA-N	543.439	3.578	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccc(Cl)cc1	2774730	WBMRXMSSIYPFME-YOGOOIESSA-N	517.390	3.834	0	40	KHAB	
O=C(COC(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)Nc1ccc2ccccc2c1	3274453	RFVZSXBZSYPSIE-UHFFFAOYSA-N	573.609	3.791	0	40	KHAB	
COc1ccc(OC)c(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2ccc(F)cc2)c1	3632708	HNURQRPNDOHVLN-UHFFFAOYSA-N	511.535	3.677	0	40	KHAB	
CC(=O)N[C@@H](Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1	13565740	CBEJBNIDZTUMQG-MHZLTWQESA-N	521.683	3.980	0	40	KHAB	
COc1ccc([C@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1OC	22515835	DGWVKTNLSSHEEI-SFHVURJKSA-N	512.584	3.548	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc2C)cc1	60028193	HSTZBNNZEUYTBZ-UHFFFAOYSA-N	537.623	3.947	0	40	KHAB	
O=c1ccn([C@@H]2O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@@H]2O)c(=S)[nH]1	85408797	DPTFURUZUAETMI-ZCLKUGBOSA-N	502.592	3.534	0	40	KHAB	
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O[C@@H]1[C@@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@@H]21	85867460	KGEPVCXTBBKCDN-JLVRGJDISA-N	654.757	3.995	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(OC)cc4OC)[C@H]3C2=O)cc1	96178816	NYIWAIRPVICZMQ-SDHSZQHLSA-N	502.523	3.932	0	40	KHAB	
COc1ccc(OC)c(-n2c(CNC(=O)c3ccc(OC)c(OC)c3)nnc2SCC(=O)N2CCc3ccccc32)c1	97985203	FTFUEUPJHFTWFY-UHFFFAOYSA-N	589.674	3.913	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	100189770	UVCKXVIXAKHWFU-SJJVXOANSA-N	552.649	3.613	0	40	KHAB	
Cc1cccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5ccc6c(c5)CCCC6)CC4)nc3s2)c1	102349954	MVUHODOFSAJJSZ-UHFFFAOYSA-N	535.695	3.512	0	40	KHAB	
O=C(CSc1nnc(-c2ccccc2Br)[nH]1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	103057949	GVYIMDTYLCEVMI-UHFFFAOYSA-N	572.894	3.639	0	40	KHAB	
Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1S(=O)(=O)N(C)C	103091590	IHJHCQVOWOKFRU-UHFFFAOYSA-N	526.615	3.814	0	40	KHAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N2c3ccc(Br)cc3C[C@@H]2C)CC1	222619790	OAOUFMXOZUGFIO-AWEZNQCLSA-N	511.413	3.975	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223033302	YWBCUMUDVHXVHP-IBGZPJMESA-N	534.000	3.987	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223103332	UQOQKVAHKBMHSM-SANMLTNESA-N	521.683	3.846	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223123908	FAIHAYOLHMASFM-VWLOTQADSA-N	528.074	3.737	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223160530	UUJKHCUZLDKBSQ-QZTJIDSGSA-N	524.481	3.547	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223167372	ADLBOYCFTJVNEA-MHZLTWQESA-N	521.683	3.700	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223173102	NFAUHQCZXPDXNX-QFIPXVFZSA-N	517.692	3.964	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223220743	INKSGXWAXXEESG-ZWKOTPCHSA-N	584.533	3.564	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223938656	YFNMCQFYFVIGBO-MRXNPFEDSA-N	530.474	3.630	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)cc1OC	223965021	YMFCDBLZCSAZRL-UHFFFAOYSA-N	560.072	3.730	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	224292370	XYNIYXVHRCVRNL-UHFFFAOYSA-N	622.165	3.914	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224341853	YUDCQWFLEZVGNO-SANMLTNESA-N	525.646	3.758	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	225382864	GMTMHZOTAPBFJA-LJQANCHMSA-N	560.072	3.716	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225402042	MQMMFHWSAUPLOT-QFIPXVFZSA-N	524.083	3.757	0	40	KHAB	
CC1CCC(N2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)CC(C)(C)C)[C@@H](CNC(=O)[C@@H]3C2)O4)CC1	253395735	CIBAXZFHPJPUCO-XWAUHFLQSA-N	582.786	3.759	0	40	KHAB	
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCCN(C(=O)c4cccc(Cl)c4)C3)n2)[nH]n1	257299569	RQPOWPHVOJXJAF-IBGZPJMESA-N	509.058	3.752	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(OC)c(OC)c3)Oc3ccc(Cl)cc32)cc1	260850769	QRAXZHZBKZYWRS-XMMPIXPASA-N	533.002	3.639	0	40	KHAB	
Cc1cc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)ccc1Br	260911931	QWCWKQVLUDIORP-HXUWFJFHSA-N	552.535	3.756	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	261021244	WDBUYUGXOCQQNM-MOPGFXCFSA-N	509.619	3.843	0	40	KHAB	
Cc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(=O)(=O)c1ccccc1	408621913	QDDHKSGBFPILAA-OAQYLSRUSA-N	507.612	3.738	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1	408646135	VPCHYCBADNNZJP-IKTUDFLQSA-N	523.383	3.943	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OC)c(OCC)c4)c(=O)n32)cc1OCC	408937610	GZKSKHOIPOKECO-XKKBFUJGSA-N	573.067	3.876	0	40	KHAB	
Cc1ccc(CN(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1	409062961	DOSKXPKJOYQUMG-UHFFFAOYSA-N	556.084	3.912	0	40	KHAB	
Cc1cc(CCC(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)nc([C@@H]2CCCN(S(C)(=O)=O)C2)n1	643560468	SYILWTMAJNPURM-HHHXNRCGSA-N	625.836	3.777	0	40	KHAB	
Nc1ncccc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1	643574342	QUJSRGVLAKTZET-UHFFFAOYSA-N	514.630	3.624	0	40	KHAB	
COc1cc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC(C)(C)OC3=O)ccc1OC(C)=O	2427694	YVVHXEQKDFVAFJ-TZRRMPRUSA-N	548.592	3.915	0	40	KHAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5ccc(Cl)cc5)o4)[C@@H]3SC2)s1	2797795	PXBRERZIXUHIGW-UTKZUKDTSA-N	579.081	3.816	0	40	KHAB	
O=C(CC[C@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O)NCc1ccco1	2967609	YYLQCBSGDFCWGC-OAQYLSRUSA-N	561.023	3.929	0	40	KHAB	
CC(=O)Nc1sc2c(c1C(=O)OCC(=O)NCC(=O)Nc1ccc(Br)cc1C)CCCC2	3450732	FOBDNXLULLJXNS-UHFFFAOYSA-N	522.421	3.568	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N(Cc3cccnc3)Cc3ccco3)cc2c1	6133963	SLPJXOIVRLRDJZ-SQHAQQRYSA-N	541.612	3.872	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F	6134102	DVBBPPHXDXXCAJ-JOCHJYFZSA-N	522.606	3.995	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2)cc1	6601476	AARAKPNUGDHIRW-VWLOTQADSA-N	559.648	3.936	0	40	KHAB	
COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNS(=O)(=O)c3cccc4cccnc34)n(C)n2)cc1OC	8635515	MZIPXXXDJAOBMA-WWNPGLIZSA-N	547.681	3.809	0	40	KHAB	biogenic,in-vitro
CCN(C(=O)COC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2-c1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1	8685057	SJWZJZHTNAQHPP-QHCPKHFHSA-N	546.649	3.897	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)ccc1O[C@H](C)CC	9295483	UWFSNAUTVYUILG-VOCHNXLRSA-N	506.624	3.984	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1F)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21	12483320	LOJVTEBVPSFUQV-SKCUWOTOSA-N	515.589	3.678	0	40	KHAB	
COC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2cccnc2)c1	13030814	PAIXPVABINXOIW-AREMUKBSSA-N	514.586	3.550	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(CCc1cccc(C)c1)Cc1cc2cc(OCC)ccc2[nH]c1=O	13495963	SIJXWVWULQQTAO-SANMLTNESA-N	532.645	3.981	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2cc(C)cc(C)c2)cc1	16309916	UGOHRVPNZBBNEU-UHFFFAOYSA-N	521.639	3.918	0	40	KHAB	
COc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(c4ccc(O)cc4)CC3)c(=O)[nH]c2c1	20080264	JBIWWLOPLMXVRJ-AREMUKBSSA-N	515.618	3.646	0	40	KHAB	
CC(C)N(Cc1ccccc1)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1	67337695	RSJHLDOXHWJSKE-UHFFFAOYSA-N	516.067	3.635	0	40	KHAB	
Cc1ccc(C(OC[C@@H]2O[C@@H](n3cc(Br)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1	70664784	SKUBMCFJEDLPSK-QPXUEMTLSA-N	607.501	3.852	0	40	KHAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2)C(C)C)CC1	70686468	LMLPKTWLPPEEML-VXKWHMMOSA-N	552.713	3.790	0	40	KHAB	biogenic
CCN(CC)S(=O)(=O)c1cc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)ccc1Cl	100969623	HSBFVLICCWRWIJ-UYRXBGFRSA-N	540.038	3.976	0	40	KHAB	
O=C(CSc1nc2cc3c(cc2c(=O)n1CCC(=O)N1CCN(c2ccccc2)CC1)OCO3)c1ccccc1	102755467	MUJXSBGDOHMVJT-UHFFFAOYSA-N	556.644	3.839	0	40	KHAB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](CC(=O)O)C[C@@]5(O)[C@@H]4CC[C@@H]3C2)O[C@@H](C)[C@H]1O	118918279	KDOFJEYFCOARTO-LDHWBIQGSA-N	576.727	3.840	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccco1)Cc1cccs1)OCO3	222467871	DMOWNKQKVMOXNV-KBMIEXCESA-N	546.609	3.869	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222842107	FSCIQKVSHXLPDT-SANMLTNESA-N	525.671	3.801	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	223803700	YKKHZZNJZQMMTQ-NRFANRHFSA-N	515.676	3.636	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	223842119	NOUBUNLBBAGBRH-SFHVURJKSA-N	522.067	3.591	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224045122	BEZOPNGRYCPQMK-GOSISDBHSA-N	543.608	3.814	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224189780	NCIDIOZQVSFDQV-IBGZPJMESA-N	585.508	3.555	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224254770	JMFRLLYVNPHJBG-QGZVFWFLSA-N	514.475	3.949	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224338731	ZMJPRWJSBZYYAD-QGZVFWFLSA-N	561.507	3.935	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224625856	SYQKDJRRGZNMDF-INIZCTEOSA-N	544.899	3.810	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224865665	RSXMRCPAGDBJAY-QGZVFWFLSA-N	542.471	3.606	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225067904	JZFBNGUBQASPLX-RBUKOAKNSA-N	538.508	3.856	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)s1	225315548	VLAGGSHEBBVVNH-UHFFFAOYSA-N	547.467	3.944	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	225451154	LVYHOJVYKBYJAA-KRWDZBQOSA-N	524.481	3.502	0	40	KHAB	
CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(C)C)C(N)=O	245377153	HNBSJEKZWLTHIK-GMQQYTKMSA-N	582.742	3.858	0	40	KHAB	
O=C(CN1CC[C@@]2(CCCN2CCc2ccccc2)[C@@H](O)C1)Nc1ncc(Cc2ccc(F)cc2)s1	257213936	CJTWFMCOPOAOKC-LSYYVWMOSA-N	508.663	3.955	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)cc1	260710418	CMIBFEKLJJUFCT-OAQYLSRUSA-N	541.645	3.972	0	40	KHAB	
Cc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260794899	ODFWMEGUDVIEQE-JOCHJYFZSA-N	501.693	3.916	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260937298	IJJQAOUATAEEDK-PXDATVDWSA-N	517.692	3.882	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1	261107066	XFOIPXZWYKSQHP-GDLZYMKVSA-N	581.735	3.882	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1	408714095	INOZLFPKZLKFAP-UHFFFAOYSA-N	560.525	3.958	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c(Br)cc1O	409034646	IFEFPEGTDZYRQD-AFHVAHMMSA-N	543.439	3.665	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(I)c3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409049011	XXNPFVPOMQOBSL-AXADVEHHSA-N	712.946	3.712	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(Br)c1OC	409236203	DWOKQCHKVQPQHB-WOJGMQOQSA-N	502.365	3.950	0	40	KHAB	
CCCn1cc(Cl)c(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)n1	643559142	NRZBCAFUFCUSDC-FQEVSTJZSA-N	538.476	3.786	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2CC(=O)N(C)[C@@H](Cc3ccccc3)C(=O)NCCCCCCOc3ccccc3C(=O)N2)cc1	1615157292	KOZDULHGDDFKTM-KYJUHHDHSA-N	614.743	3.639	0	40	KHAB	
COc1ccccc1N1CCN([C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2Cc2ccco2)CC1	1382513	VNGNWXSOZGXAAD-MHZLTWQESA-N	525.613	3.693	0	40	KHAB	
COc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(OC)cc3OC)c3cc(OC)c(OC)cc3c2=O)cc1	2690775	DLIYJBMZURYOCW-UHFFFAOYSA-N	532.549	3.914	0	40	KHAB	
CCn1c2ccccc2c2cc(NC(=S)NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc21	3206086	AEMNFQVMTQACCU-UHFFFAOYSA-N	522.652	3.962	0	40	KHAB	
O=C(CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccccc1Br	3342538	DUMISNPTBHZYTM-UHFFFAOYSA-N	514.401	3.569	0	40	KHAB	
CC(C)C(=O)NN1C(=O)[C@@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21	6133911	RZQXHMVPIJATAV-RGMRCXJASA-N	518.205	3.579	0	40	KHAB	
CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)cc1	6600895	CGQMOXZFSZODBV-UHFFFAOYSA-N	513.664	3.892	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)cc1	7060965	PMFUWDYJNBWKHG-GBXCKJPGSA-N	552.682	3.537	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	8492424	IUIKYRQBZMGGGO-USDTVRPUSA-N	634.732	3.892	0	40	KHAB	
COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1OC	10691743	CEBDGWVHNUHBTP-UHFFFAOYSA-N	515.459	3.911	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1	12473739	BCGZSVVCFYOIMP-QHCPKHFHSA-N	517.586	3.976	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F	12481125	MBQDIQGUFUEHSS-FNZWTVRRSA-N	505.525	3.779	0	40	KHAB	
CCCn1nc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2O)c2ccccc2c1=O	13129284	QFLPSZWUKLFWDO-UHFFFAOYSA-N	508.556	3.574	0	40	KHAB	
CCc1ccccc1N(CC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC)S(=O)(=O)c1ccccc1	14411008	FGWMKQIUBIHQTF-UHFFFAOYSA-N	510.568	3.656	0	40	KHAB	
Cc1cc(C)c(N(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)c(C)c1	17297551	TVRUCSBKQXVNJJ-PWUYWRBVSA-N	593.677	3.965	0	40	KHAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)c2C(=O)OC)C1	97963521	KZQUSJKKWYFUFH-INIZCTEOSA-N	549.671	3.722	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	100684072	UFQLWSZEVRAYPJ-LMSRTUJASA-N	550.633	3.521	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSC2=N/C(=C/c3cnn(C)c3)C(=O)N2CCCOC)sc2c1CC[C@H](C)C2	101610491	LLLDKHBHWSDSPR-QUYZQLMHSA-N	559.714	3.731	0	40	KHAB	
O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	103065195	GXZGOMXNCQASMB-UHFFFAOYSA-N	534.063	3.550	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1	113515392	KSHHIUVBDHQKHY-UHFFFAOYSA-N	562.689	3.922	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccc(C)cc2)cc1	215903321	QDGPFGAHLFZOOT-UHFFFAOYSA-N	581.676	3.819	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222521603	OZGCASXHUVAUBQ-ZJSXRUAMSA-N	517.692	3.800	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222686170	VTPYJIBNYPBVDI-NRFANRHFSA-N	572.511	3.863	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223241434	DMKTYYXTHYUFBW-HHHXNRCGSA-N	537.682	3.546	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223331696	BODQIAASBMUTEZ-OAQYLSRUSA-N	554.109	3.845	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223422366	FWIRWPYIEBCDAH-HHHXNRCGSA-N	539.673	3.985	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223456174	YHAGSZCXIWHBIA-MGBGTMOVSA-N	636.790	3.761	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc4ccccc4c3)Oc3ccccc32)cc1	223624861	CXRMFJZQUUTHJV-MHZLTWQESA-N	518.591	4.000	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223958783	VGPQMAVKFOYHRW-QGZVFWFLSA-N	514.475	3.948	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	224047380	LINOAAUESDTVIF-HSZRJFAPSA-N	517.692	3.618	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224589235	AEOMPCRMMPCGFU-DEOSSOPVSA-N	537.629	3.606	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	224714586	NPJTYNNWGBTDQS-HSZRJFAPSA-N	508.084	3.994	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	224732490	FXQLDEGKSYIHFU-IBGZPJMESA-N	568.534	3.946	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225208889	TYVQDDRGLNJUKQ-DEOSSOPVSA-N	561.676	3.967	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225682221	FPFFMPROQCPLDL-YWZLYKJASA-N	540.469	3.860	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261007722	GGXIQFVEKFVUIK-GOSISDBHSA-N	538.508	3.856	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)CC2=O)c(OC)c1	408640647	BHHPFMIDWHFJKL-HXUWFJFHSA-N	553.589	3.559	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	408776109	LVMAANZCRZDFJC-FQWZWQHVSA-N	583.666	3.824	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	408829487	PMZNVVCWWIFSGA-BQKWAYIGSA-N	528.586	3.658	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	408909106	GABGIPAVWHFZKM-NVINZXKXSA-N	574.680	3.939	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(OC)c(O)c(OC)c4)c(=O)n32)c1	408935588	GDQNFSJCDDNAFE-KMBIYUNPSA-N	557.628	3.605	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408985286	KESBQPLOJSBABS-VVNKCDPRSA-N	692.528	3.744	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	409007491	WUYSXCWPXZJUSC-UHFFFAOYSA-N	513.443	3.986	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O[C@H](C)CC)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409041089	ZBMMILLHUWXRLB-OYUDEKPKSA-N	608.713	3.926	0	40	KHAB	
Cc1ccc(COc2c(I)cc(/C=C3/NC(=O)NC3=O)cc2I)cc1	409045695	HEUQUGIQWBEYLG-OVCLIPMQSA-N	560.129	3.964	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	409086684	WIWLWSMZGAGVSZ-FJSZTYFPSA-N	583.666	3.824	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc(I)c1O	409107281	QOENDIYBOFMNJK-ZDGAQAAHSA-N	677.561	3.830	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)N(C)c5ccc(Br)cc54)c(=O)n32)cc1	409119102	QOVFPTCSAPSSAV-AYWGPLOBSA-N	596.503	3.695	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4\C(=O)N(C(C)C)c5ccccc54)c(=O)n32)cc1	409144398	YDTYJVWRCIXHOK-ZCCPQQFYSA-N	545.661	3.711	0	40	KHAB	
COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccccc4OC(F)F)c(=O)n32)c1	409164689	MDARDKVDPXXSEI-JUTHHCEFSA-N	544.576	3.805	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)c(Br)cc1O	409194868	DLPURJSKATUBTH-WSVATBPTSA-N	521.345	3.610	0	40	KHAB	
CCN1CCN(C(=S)c2cc(Br)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)CC1	409256019	NKIWMJYHOXZIJI-UHFFFAOYSA-N	510.429	3.927	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)cc1C	409367090	DVQIIIKHYXSUEB-UHFFFAOYSA-N	506.068	3.715	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)[C@H](OC(=O)c1ccc(C)cc1)[C@H](OC(=O)c1ccc(C)cc1)C(=O)O	409386580	NBMMYODJIFLFIB-PKTZIBPZSA-N	519.506	3.564	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Br)c1OCC(=O)O	409399466	IXAYHBMVSKZSGO-SDQBBNPISA-N	602.188	3.546	0	40	KHAB	
CN1CCN(C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)C[C@H]1c1ccccc1F	643558547	PUUAOLUFAYASCX-MHZLTWQESA-N	536.692	3.645	0	40	KHAB	
C[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(C(=O)c3cccc(CN4CCCC4=O)c3)CC2)C(=O)N1	643560994	UFIXPAVEFLLFBG-HSZRJFAPSA-N	560.695	3.529	0	40	KHAB	
CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CCC(=O)NC2(CCCC2)C(=O)N1	643579451	ZPXILVBOTONRJK-WUFINQPMSA-N	636.765	3.531	0	40	KHAB	
Cc1cc(OC(=O)COCCOC(=O)COCC(=O)OCCOCC(=O)Oc2ccc(C)c(Cl)c2C)cc(C)c1Cl	2060993661	BVHBUYABJWQUGX-UHFFFAOYSA-N	615.459	3.874	0	40	KHAB	
O=C(Oc1cccc(NC(=O)c2ccccc2Cl)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1	797288	TZUSJJIUHIZGJY-UHFFFAOYSA-N	500.960	3.832	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)cc1	832046	XSMJZROHHUHUNA-UHFFFAOYSA-N	520.611	3.717	0	40	KHAB	
CCOc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cc(=O)n5ccccc5n3)c2=O)CCCCC4)cc1	2686489	FKHMXUSIQUEVIY-UHFFFAOYSA-N	514.607	3.938	0	40	KHAB	
CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCc1ccccc1	6192993	XZPGAMLQSKZSEX-UHFFFAOYSA-N	508.688	3.950	0	40	KHAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1	6195199	NKRFACNSACYOSV-UHFFFAOYSA-N	538.553	3.964	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N	6462218	PQYWFCCYERVDBY-NRFANRHFSA-N	509.632	3.521	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(OC)c(OC)c2)cc1	6600954	UQDVVFBBYUKDLZ-DEOSSOPVSA-N	569.684	3.791	0	40	KHAB	
O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	8692719	DSPMBUUOYNEQSW-UHFFFAOYSA-N	571.080	3.791	0	40	KHAB	aggregator
COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n12	8720863	DXYFVPSVCTYQKT-MPCABKEDSA-N	506.967	3.772	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)c1	14154738	BLMGAUAXEDOIND-IBGZPJMESA-N	501.630	3.897	0	40	KHAB	
CCN1CCN2c3cccc(Cl)c3C[C@]3(C(=O)N(CCc4ccc(OC)c(OC)c4)C(=O)N=C3O)[C@@H]2C1	17014406	KIPYSZPQMVMUOI-HOFKKMOUSA-N	527.021	3.572	0	40	KHAB	
CC(C)CN(C(=O)CCC(=O)OCc1ccc(Cl)cc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	23078454	XHARIUJXTBURCB-UHFFFAOYSA-N	513.422	3.594	0	40	KHAB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2	25721134	FVNCOCAQYKQWOM-HHHXNRCGSA-N	511.502	3.590	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	33744828	FTODXTQAQWWMKQ-PNZYDNNZSA-N	506.624	3.939	0	40	KHAB	
O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	60060506	SHYTXBLDFNQFLQ-UHFFFAOYSA-N	558.041	3.765	0	40	KHAB	
O=C(NC(=S)Nc1c(I)cc(I)cc1C(=O)O)c1ccc(F)cc1	100007926	OPKCDHFSTSYBBA-UHFFFAOYSA-N	570.121	3.860	0	40	KHAB	
CCN(CC)C(=O)CN1C(=O)[C@]2(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21	100122637	NARPJTZOCATBAH-RRFGGHKXSA-N	589.696	3.594	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)cc1OC	100277725	LGHGUZMLJKZUND-LVXARBLLSA-N	568.700	3.617	0	40	KHAB	
COc1ccccc1CN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCc1ccccc1)c1ccc(F)cc1	100310241	PQZRTILTYRUFBW-XMMPIXPASA-N	547.612	3.672	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cc2c(cc1C(C)=O)OCO2	100355431	BCEXRSMMKCYZES-MHZLTWQESA-N	542.596	3.837	0	40	KHAB	
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1	100771971	LDWLOOALTYTPDA-WSWWRLHASA-N	503.640	3.791	0	40	KHAB	
Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	103055147	VFRRNDBMPJIRTG-SFHVURJKSA-N	531.034	3.862	0	40	KHAB	
O=C(COC(=O)c1ccccc1OCc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	103111417	PBSPNKBLIHLQFA-UHFFFAOYSA-N	545.013	3.735	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2	222477181	KUCAFLJWUMLLFH-DEOSSOPVSA-N	572.083	3.611	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222815925	AEMLCMXCFRDFKB-QGZVFWFLSA-N	520.051	3.597	0	40	KHAB	
COc1ccc(C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)NCc1ccccc1	222908041	AUKCNYJNTJLWBT-MUUNZHRXSA-N	571.655	3.898	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NCc2ccc(OC)cc2)cc1	222946019	AQZJQWYMMGAJSG-QFIPXVFZSA-N	567.708	3.668	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223148143	QAGJRFJUFSVBAX-MHZLTWQESA-N	537.682	3.546	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223220741	BPUCYNNPNLYVAD-WJOKGBTCSA-N	623.772	3.651	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223390956	DIYLDSPLXBXUQD-HXUWFJFHSA-N	549.999	3.687	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223568251	IFKRCLVWTQCLOD-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1	223585063	ZXCPAIPTKBHBKE-UHFFFAOYSA-N	502.564	3.542	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1OC	223843492	XPPUPEUSRBPVRG-UHFFFAOYSA-N	567.649	3.581	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	224081691	PMUPAIFKBZJLHD-IBGZPJMESA-N	513.635	3.931	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224202756	VBESZXWMJPZXCO-QFIPXVFZSA-N	517.692	3.739	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224375618	NUTLYNQVQKQJPV-RUZDIDTESA-N	571.671	3.982	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(OC)c1	224713557	PMGCNJOBIVHHPS-SFHVURJKSA-N	596.544	3.708	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	224750895	WOZHMKKGLXDFEQ-QHCPKHFHSA-N	505.656	3.734	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225408215	UIIHVDVPKGQLLE-JOCHJYFZSA-N	528.046	3.587	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225581003	IIDWRFLKIKTJHI-VWLOTQADSA-N	558.100	3.809	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)c(OC)c1	225734881	IGMRCYDIGWSOSO-NDEPHWFRSA-N	581.735	3.882	0	40	KHAB	
CCOC(=O)Cc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	226011736	FKTHWMAFANWRLB-UHFFFAOYSA-N	540.638	3.682	0	40	KHAB	
NC(=O)Cc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1	226030292	KKJABIMVIBRPMS-UHFFFAOYSA-N	506.411	3.851	0	40	KHAB	
C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@H](CCC(=O)O)C(=O)O)C3=O	253389561	QZGOQORSUIQVIR-KBKALLRUSA-N	515.603	3.573	0	40	KHAB	biogenic,in-vitro
COc1ccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260807052	QUZCQGZRMVIRCY-OAQYLSRUSA-N	515.676	3.554	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC)c2ccc(F)cc2)cc1	260854043	FKYQMZKANMMFBJ-HHHXNRCGSA-N	571.671	3.982	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	260909202	FPJPWNKWIJLFLN-CVDCTZTESA-N	508.084	3.871	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cccc(C)c3C)Oc3cc(C)ccc32)cc1	260932703	MCPBBSWYIDRMDQ-AREMUKBSSA-N	510.612	3.772	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc(C(=O)OC)c1	408613519	UZTJLXJAHUWCAQ-UHFFFAOYSA-N	567.458	3.984	0	40	KHAB	
COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)c1	408645165	HNYNYCXDQGTUSG-QGZVFWFLSA-N	509.536	3.764	0	40	KHAB	
Cc1ccc(C(=O)[C@H](C)OC(=O)[C@@H](CC(N)=O)N2C(=O)[C@@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1	408651555	GVNGRKDHOVRPFE-ZRIDYRODSA-N	605.474	3.947	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(CN(C)S(C)(=O)=O)cc3)cc2)c1	408706381	IVYASKSUQYZODA-UHFFFAOYSA-N	531.656	3.513	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408752151	GFDXUHRJXUXPOV-ZMUHTPIZSA-N	533.831	3.833	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br	409084377	CRPSFYCENRTFKM-VCHYOVAHSA-N	595.244	3.993	0	40	KHAB	
CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O	409169327	XMMXTANQFKLFTN-LICLKQGHSA-N	535.338	3.538	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(I)c1OCC(=O)OC	409195193	PWYXQMDTYLNKNU-KEBDBYFISA-N	654.435	3.688	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O	409240026	NZPCARCLTIRFEQ-HZHRSRAPSA-N	514.538	3.553	0	40	KHAB	
CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)COc3ccc(F)cc3F)CCO2)C1=O	643556323	JAGFSUKPFHIPJE-MHZLTWQESA-N	502.558	3.595	0	40	KHAB	
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C1CCCC1)CC2=O)NCc1ccccn1	958317717	HMFGPFXYJFQKNC-ZEQRLZLVSA-N	502.659	3.946	0	40	KHAB	
C[C@@H]1CCCN(c2ccc(NC(=O)CN3CCO[C@]4(CC=CCc5ccccc5OCCNC4=O)C3)cc2)C1	2037884972	MTMVHZGYJGUIPO-WBBHLRKXSA-N	532.685	3.630	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2162738	HTROSEDEIVLMAZ-LKWZWFHSSA-N	540.597	3.673	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1	6134100	WBANNGCENNIPSV-JOCHJYFZSA-N	504.616	3.856	0	40	KHAB	
COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2ccc(OC)cc2)cc1	8591685	HRRGLYUDVNXCDS-HSZRJFAPSA-N	505.502	3.987	0	40	KHAB	
O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(OC(F)(F)F)cc1)N1CCOCC1	9518305	SUQQITVMRBMOON-UHFFFAOYSA-N	504.490	3.717	0	40	KHAB	
O=C(/C=C/c1ccccc1)O[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1	12619963	IBAVUEPTFSDWLI-ZUSJUXBOSA-N	506.580	3.644	0	40	KHAB	
CN(C)[C@@H](CNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)c1ccccc1	13003004	ZXSTYWQKRFNYIV-UGKGYDQZSA-N	501.052	3.740	0	40	KHAB	
O=C(CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NC3CCCCC3)C(=O)N12)NCc1ccco1	20642962	OPPDMZSVIIYNDZ-OAQYLSRUSA-N	507.616	3.517	0	40	KHAB	
COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCc2ccccc2Cl)cc1OC	27100809	FXKWPNXZEUJZOS-QFIPXVFZSA-N	501.004	3.789	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	27548329	VDBMDWCAYNRYRD-LWUPDDLQSA-N	506.624	3.903	0	40	KHAB	
Cc1ccccc1OCC(=O)N1CCN(Cc2cc(=O)n3nc(-c4cccc(Cl)c4)sc3n2)CC1	35535465	DSDITOGFZMMXHI-UHFFFAOYSA-N	510.019	3.503	0	40	KHAB	
CC[C@@H](c1nnnn1CCOC)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O	57641394	VYYSZINDORMZMS-QHCPKHFHSA-N	506.607	3.640	0	40	KHAB	
COC(=O)c1ccc2c(=O)[nH]c(CSc3nnc(CN4CCCCC4)n3-c3ccc(F)cc3)nc2c1	62563981	YMAZVKMZVFKKLU-UHFFFAOYSA-N	508.579	3.708	0	40	KHAB	
CCOC(=O)C1=C(C)C2(Br)[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12	95100713	GFMCDCKEXHOBOI-AEGWKFGGSA-N	637.483	3.662	0	40	KHAB	
O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccc(OC(F)F)cc4)C[C@@H]3c3ccccc3)[C@@H]2C(=O)N1c1ccccc1	98046006	DDNBIKIMHZHHII-VJTSUQJLSA-N	544.518	3.959	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(OC)cc3[nH]c2=O)N2CCN(C3CCCCC3)CC2)cc1	100299670	JBFHMCPQEKYEES-NDEPHWFRSA-N	543.672	3.620	0	40	KHAB	
CCOC(=O)COc1ccc([C@@H]2C(C(=O)OCC)=C(C)N[C@@H]3S/C(=C\c4ccc5c(c4)OCCO5)C(=O)N32)cc1OC	100304680	PGBLDFXKQMGZQD-XOELABMDSA-N	596.658	3.790	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccc(-c4ccccc4)cc2)c2sc(=O)[nH]c2S[C@@H]31	101113016	AENRQRIYZAWLBK-FQTHOKKWSA-N	518.616	3.661	0	40	KHAB	
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2ccc4c(c2)OCO4)N2C=Cc4ccccc4[C@@H]32)cc1	101117077	VJAWRABMSDYDMX-QYOOZWMWSA-N	509.518	3.578	0	40	KHAB	
O=C(c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2cccc(Cl)c2)CC1	102743793	GFEVBAWVHVICQZ-VQTJNVASSA-N	525.483	3.636	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(Br)cc4)CC3)cc2)n1	216009006	CNTBKTCMCRIHSE-UHFFFAOYSA-N	622.567	3.837	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)c2ccccc2O1	222726290	HWFVWTADEHEJPI-QFIPXVFZSA-N	561.410	3.596	0	40	KHAB	
Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21	222776890	XOFROBCYAKKZHH-SSEXGKCCSA-N	585.682	3.963	0	40	KHAB	
CC(C)OCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222877292	TUIRHSVQLDSUTA-QHCPKHFHSA-N	561.720	3.891	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223072571	NZYLJVASWJIVLX-SFHVURJKSA-N	524.083	3.755	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	223507897	BMTNCVYPATULFZ-QFIPXVFZSA-N	517.692	3.883	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)s1	223570073	KRDHGHQBHVQVGB-UHFFFAOYSA-N	513.022	3.818	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223664162	FSBVJAZJSFZJRX-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223807644	ILMOSSRFAHXJBR-JOCHJYFZSA-N	541.089	3.816	0	40	KHAB	
C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)c1ccc(S(C)(=O)=O)cc1	223859462	FYCLWAPHCGOOKQ-DOTOQJQBSA-N	533.499	3.816	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224011690	IDVQVHDKDZOENM-MHZLTWQESA-N	521.683	3.782	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224027835	FEDHZCUXTCEURH-VWLOTQADSA-N	575.728	3.736	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224149855	KSDZIRPIGOSBQU-QGZVFWFLSA-N	571.513	3.533	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224295882	RDCVCISJDCPXFB-NRFANRHFSA-N	538.066	3.558	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224347915	RSVIGICNIGGUDU-OAQYLSRUSA-N	512.047	3.969	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccccc3Cl)Oc3ccc(C)cc32)cc1	224516553	QLDATRUUOPDFKP-DEOSSOPVSA-N	517.003	3.809	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(=O)(=O)c1ccccc1	224544148	WYVZDBXBGMLWRK-UHFFFAOYSA-N	528.074	3.992	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2	224722069	GLOIVRVIDILHAI-QFIPXVFZSA-N	557.713	3.789	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224726787	OAERSXXVNGNBRB-GOSISDBHSA-N	583.524	3.677	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225655773	DJKIXMFSAWLCHI-KSFYIVLOSA-N	513.582	3.592	0	40	KHAB	
CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)CN3C(=O)c4ccccc4C3=O)C2)n1	257201469	AHVCYIOJCFMREF-SFHVURJKSA-N	503.990	3.865	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260821567	YIHLXJYVLRRSMK-LJQANCHMSA-N	506.068	3.891	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	260964046	LKCJMJAIXAXEGL-MOPGFXCFSA-N	585.508	3.698	0	40	KHAB	
O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccco3)CC2=O)cc1)Nc1ccc(Br)cc1	408578666	LJTNYJIUUNDWBD-MRXNPFEDSA-N	512.360	3.729	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3ccc(Cl)cc3Cl)n(NC(=O)C(=O)NC[C@@H]3CCCO3)c12	408604320	ICMBOHQOLBXPPT-HNNXBMFYSA-N	505.358	3.574	0	40	KHAB	
CCc1nnc(NC(=O)CSc2nc3ccc(NC(=O)[C@H]4[C@@H](C(=O)O)[C@H]5C=C[C@H]4C5)cc3s2)s1	408748907	CRHHNSSDIVVYLL-WOKDVVGWSA-N	515.642	3.902	0	40	KHAB	
COC(=O)c1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	408774780	XJDBIKAYZNHEGC-GTWFGUSFSA-N	539.613	3.669	0	40	KHAB	
O=C(CN(c1cccnc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	408920267	FANSTRXVNURXJG-UHFFFAOYSA-N	522.608	3.716	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(I)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408956814	ZREZNCYKXFAVRY-BYHQVZLYSA-N	610.857	3.683	0	40	KHAB	
COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1	408965033	FWQPQXJOVLOFKR-XKZIYDEJSA-N	515.522	3.812	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OCC	409013531	AZYWMGFGVDFEHV-SEJMYLSOSA-N	530.393	3.778	0	40	KHAB	
COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC	409247248	CRGPPBKWFGDXMD-CAOOACKPSA-N	508.911	3.715	0	40	KHAB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccccc2I)ccc1OC(C)=O	409375726	OMEZXCYPUHNERT-CLJLJLNGSA-N	735.436	3.633	0	40	KHAB	
CCCc1cnc(Nc2cc(C)nc(C3CCN(C(=O)[C@H]4CCCCN4C(=O)COC(C)=O)CC3)n2)s1	585263577	QFMQABINAZFLEQ-OAQYLSRUSA-N	528.679	3.588	0	40	KHAB	
Cn1c(=O)c2c(nc(SCc3cc(=O)[nH]c4ccccc34)n2Cc2cccc3ccccc23)n(C)c1=O	930523	NFLSCOFWDLYXQQ-UHFFFAOYSA-N	509.591	3.769	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)N4CCCc5ccccc54)cc3C2=O)cc1	3411852	ATLOQWHHOHQXGV-QGZVFWFLSA-N	511.534	3.970	0	40	KHAB	
CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	4535848	QVSKZGQYQLYCFO-FEVNIDIWSA-N	667.829	3.843	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCN(c3ccccc3F)CC2)cc1	6282183	GNFQIMSWMJUHLM-NDEPHWFRSA-N	539.615	3.931	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc(OC)cc2OC)sc2c1CCCC2	6599714	PIBDUNYCGRYBLI-UHFFFAOYSA-N	503.606	3.527	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1	9193775	ZBQOYXHYMLRYTO-VAVYLYDRSA-N	511.626	3.848	0	40	KHAB	
CCOc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	17376511	JESUEJPZAAUGHQ-NEKDWFFYSA-N	581.691	3.964	0	40	KHAB	
Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)s2)c1	97961333	QYUMDMOTBYCFSQ-UHFFFAOYSA-N	531.685	3.923	0	40	KHAB	
O=C(NC(=S)Nc1c(I)cc(I)cc1C(=O)O)c1ccccc1	100008641	PAFGADQBXCDJRQ-UHFFFAOYSA-N	552.131	3.721	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1	100335572	XAGZWWLVJDNXSX-AMGIVPHBSA-N	533.654	3.957	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222489926	FFLQTUDBQBMPTD-SQJMNOBHSA-N	575.728	3.735	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	222626843	PBZMZAKWKFOFJV-VWLOTQADSA-N	630.561	3.763	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	222766553	VSGPVBIUSKRYQI-KRWDZBQOSA-N	512.047	3.886	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222967724	PVLNQRJDWGJYJN-QGZVFWFLSA-N	543.517	3.938	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223746442	DETVXGZMCWNZRR-SANMLTNESA-N	558.100	3.891	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224227735	SQOJDUATSNQLOG-RUZDIDTESA-N	532.682	3.613	0	40	KHAB	
O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224282882	QWBNCEIJFNIXDX-UHFFFAOYSA-N	611.664	3.880	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2Cl)c1	224453901	RYIVTRKCUUCIBV-UHFFFAOYSA-N	608.138	3.587	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1	224664307	TVSFVMAYBNEDFR-IBGZPJMESA-N	506.068	3.745	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl	224683929	NNOBPKXQSRATIY-KRWDZBQOSA-N	540.057	3.730	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	224714372	BHVGZMHDEHTAGM-JOCHJYFZSA-N	508.084	3.994	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224829583	IWAZNEFQMYNINL-FQEVSTJZSA-N	533.666	3.775	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225191273	AIQDNSUAXLYSCQ-LJQANCHMSA-N	608.555	3.853	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225219376	KGFDBCKINVRSTM-OAQYLSRUSA-N	520.051	3.598	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	225391609	UOSSBERWWOILEY-CYBMUJFWSA-N	540.391	3.942	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225569652	RPWRYSBXCVLAHJ-HHHXNRCGSA-N	579.719	3.699	0	40	KHAB	
CNc1nc(-c2ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c3ccc(Br)cc3)c2)cs1	226065105	GIIPZSQQIJIWEQ-UHFFFAOYSA-N	525.450	3.882	0	40	KHAB	
CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	253477027	CMNNHTKQYWQTPY-LKHOTCESSA-N	519.686	3.646	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1	260757629	RNORNLVAVVTNSM-OAQYLSRUSA-N	541.645	3.972	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	261002388	RWLRBMQZNMEQFP-MSOLQXFVSA-N	538.066	3.557	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(C)cc2)c1	408593398	MPKYXOYAVZSZLP-UHFFFAOYSA-N	514.556	3.861	0	40	KHAB	
O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCCN1CCOCC1	408624942	WDDQXFIHRWWWJU-UHFFFAOYSA-N	534.893	3.676	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC)c(OC)c4)c(=O)n32)cc1OCC	408932885	FLGXVTZETSWHIF-XKKBFUJGSA-N	573.067	3.876	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(I)c1O	409150712	DHZZDBYBLGZGFJ-REZTVBANSA-N	568.345	3.799	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(I)c1OCC	409215816	FOHBXDGTLXLBLH-LICLKQGHSA-N	553.328	3.759	0	40	KHAB	
CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl	409362392	UOHJGLFNGKLOBY-AWEZNQCLSA-N	501.996	3.960	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)c1OCC(=O)O	409387370	WBIMACVBGFPPBQ-LZYBPNLTSA-N	540.344	3.927	0	40	KHAB	
Cc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)cc1C	409410911	AHNFDRPCPULWOB-LJQANCHMSA-N	501.630	3.897	0	40	KHAB	
CC[C@@H](C)[C@@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C	585661244	UQCSETXJXJTMKO-GEMDHXORSA-N	653.858	3.543	0	40	KHAB	
Cc1nccc([C@H]2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCCNC4=O)CC3)C2)n1	643555034	ZPUJQAJJVCJARU-SANMLTNESA-N	533.717	3.885	0	40	KHAB	
CN(CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C)C(=O)CN(C)C1CCCC1	643559642	WLKDNRBYEFZXPJ-VWLOTQADSA-N	514.711	3.651	0	40	KHAB	
CN(CCC[C@H]1C(=O)N(C)CCCCN(C(=O)OC(C)(C)C)CCCOc2ccccc2C(=O)N1C)C(=O)c1ccnn1C	643561033	XVYJUJSKWJNAHN-VWLOTQADSA-N	612.772	3.671	0	40	KHAB	
COc1cc2c(=O)c(C(=O)c3ccc(F)cc3)cn(CC(=O)Nc3ccc4c(c3)OCO4)c2cc1OC	2690671	SZEYUBSWVIHYTG-UHFFFAOYSA-N	504.470	3.756	0	40	KHAB	
Cc1cn([C@@H]2C[C@@H](OC(=O)c3ccc(Cl)cc3)[C@H](COC(=O)c3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	5767834	ZAKKKLNPSKOUDL-AABGKKOBSA-N	519.337	3.522	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	8438348	ISCUGLAMRKJUCH-XOYGFPHKSA-N	543.041	3.955	0	40	KHAB	
CCOc1ccccc1N1C(=O)[C@H]2C3C=C(C)C(C)([C@H]2C1=O)[C@H]1C(=O)N(c2ccccc2OCC)C(=O)[C@H]31	9349632	GZPLGBMBZBCHRF-WRICXAJSSA-N	514.578	3.991	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)cc1	10370697	HQQZICZYYYCXCM-UHFFFAOYSA-N	503.602	3.737	0	40	KHAB	
CCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(C)o1	12482174	FBAOWKIZBMCVIU-CCLHPLFOSA-N	517.586	3.801	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCCO2	12484240	KXNZGHFURPKPTO-HSZRJFAPSA-N	511.600	3.921	0	40	KHAB	
CC(=O)c1cccc(OCC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1	13002432	DTMHEXVFHHJXFL-UHFFFAOYSA-N	516.598	3.672	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1	19941484	WGHFHSJEJOORJV-MUUNZHRXSA-N	521.625	3.792	0	40	KHAB	
COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1Cl	20005551	GVDQNLVCIJIIMI-HXUWFJFHSA-N	504.992	3.894	0	40	KHAB	
Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@@H]2[C@H]2CCCN21	35851650	XVLANHLWJJOTKO-PRHHBONVSA-N	500.780	3.842	0	40	KHAB	
O=C(O)[C@@H]1[C@@H]2C(=O)N([C@@H](c3ccc(Cl)cc3)c3nnnn3C(c3ccccc3)c3ccccc3)C[C@]23C=C[C@H]1O3	97957114	CXXROTRHFWUWOR-IMBWPQHTSA-N	554.006	3.920	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1OC	100309444	CTCKFNSLUXMPTH-DEOSSOPVSA-N	551.669	3.905	0	40	KHAB	
COc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335137	JCCWRXIAORYPIR-HLADLETHSA-N	587.677	3.565	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NCc4ccc(OC)cc4)[C@@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100432170	YKFDGNKSRMIKDO-ZPLGNXGBSA-N	587.717	3.552	0	40	KHAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cc(C)ccc21	100876121	SSLGDSLSZYVRQW-RQZHXJHFSA-N	523.636	3.746	0	40	KHAB	
CCOC(=O)C1=C(CSc2nnc(COc3ccccc3F)n2[C@H](C)COC)NC(=O)N[C@@H]1c1ccco1	102220416	YBCGCURYJDYECY-IVZQSRNASA-N	545.593	3.760	0	40	KHAB	
Cc1sc2ncnc(N3CCC(C(=O)N4CCN(S(=O)(=O)c5cccc(Cl)c5)CC4)CC3)c2c1C	102911162	DDLOXRPQVPUZKV-UHFFFAOYSA-N	534.107	3.711	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cccc(NC(=O)c3cncc(Br)c3)c2)c(=O)n(-c2ccccc2)n1C	102995038	RJVNMZLLIVLVDO-UHFFFAOYSA-N	542.415	3.695	0	40	KHAB	
CCN1C(=O)C(=NNc2c(Br)cc(Br)cc2Br)C(=O)N(CC)C1=O	103464420	JRUFESZMTMLUMG-UHFFFAOYSA-N	524.995	3.573	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccc(F)cc3)S(C)(=O)=O)cc2)c1	112236740	AWOXMMZMHWIPNV-UHFFFAOYSA-N	565.645	3.829	0	40	KHAB	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5ccccc5n4)c(C)oc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170621376	AQHSLNROTRXCJZ-ZXFCHOBQSA-N	633.606	3.779	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccco1)Cc1cccs1)OCO3	222467805	DMOWNKQKVMOXNV-CLOONOSVSA-N	546.609	3.869	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222828284	NSSXCAMHQMFOSF-JOCHJYFZSA-N	528.046	3.586	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223310954	BRPGNELWTPMXIY-LJQANCHMSA-N	522.401	3.591	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	223441934	UFNNBLCLIXRKIH-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	223853807	NJTKJHWXUOAAKI-IBGZPJMESA-N	564.104	3.743	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224684360	ATOIBTUEXXEQQZ-QGZVFWFLSA-N	554.482	3.830	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224903155	ZFWNLSTXJHYKDD-INIZCTEOSA-N	547.480	3.689	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224923251	USOKPEQQXOITQO-QFIPXVFZSA-N	568.534	3.803	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224950568	CAZQEGRBZRUWLQ-GSLIJJQTSA-N	519.617	3.632	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224957983	DXSYQMATHXHXMX-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224986455	HYCPPWRRYACOJU-QHCPKHFHSA-N	513.704	3.978	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225030092	BJKYUWTUIYFNLM-RBUKOAKNSA-N	585.508	3.698	0	40	KHAB	
CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1	225406474	LOYPGGSDYCBLLO-DNQXCXABSA-N	504.641	3.875	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225544596	DABMMICMGPVHJK-NZQKXSOJSA-N	531.675	3.602	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)s1	225732612	CZSXGRQTTBNYNP-UHFFFAOYSA-N	520.658	3.639	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)Cc2ccccc2)cc1	225999001	BIWDQWDZCVUVHL-UHFFFAOYSA-N	505.640	3.990	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(OC)c(C)c4)C3)cc2)CC1	226084898	QUSPHXBWXNNYDW-IBGZPJMESA-N	500.617	3.638	0	40	KHAB	
CCn1nc(C(C)C)cc1C(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1	257222285	DSRYSAHBHYBGOM-MHZLTWQESA-N	500.615	3.716	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(I)cc3)cc2)CC1	408612817	YYKLUPKHAHDFRB-UHFFFAOYSA-N	514.385	3.729	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1cc(Cl)c(Cl)cc1Cl	408618961	HDILNVMVCRUPCN-CYBMUJFWSA-N	534.849	3.960	0	40	KHAB	
Cc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1ccccc1	408621912	QDDHKSGBFPILAA-NRFANRHFSA-N	507.612	3.738	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCCCC4)c3)cc2)c(OC)c1	408693156	JPAXWNUEUFNKGJ-UHFFFAOYSA-N	589.692	3.940	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408753901	RNSQRGQFIFSPSZ-BYHQVZLYSA-N	563.857	3.841	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n32)c1	408769747	OKBNRHJFLFCCNN-BIWBSIMWSA-N	541.629	3.900	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OC)c(Br)c4)c(=O)n32)cc1OCC	408931964	AGGYZIMPUQCFNX-HIFDDZRDSA-N	573.465	3.587	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(Cl)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	409033633	FXFACKHJGHATTH-WDFUUOLCSA-N	707.585	3.998	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034200	PVHCUBNXPVOGAO-ZDZYTSRMSA-N	689.581	3.919	0	40	KHAB	
Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(I)cc3C)n2C)c1	409062694	ZCLBHPUFCJCWQK-UHFFFAOYSA-N	535.411	3.697	0	40	KHAB	
CCOc1cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)c(Br)cc1O	409071845	QATZTRIOQNTBAZ-MFOYZWKCSA-N	521.389	3.710	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Br)OCO4)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409100427	VWXBJBDVDDTBIV-FLWFWKMMSA-N	614.518	3.612	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3)n2C)sc(C(C)=O)c1C	409136005	XIVDKZOCVZDCIG-AWEZNQCLSA-N	529.644	3.786	0	40	KHAB	
CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)C(C)(C)NC(=O)c3cccc(F)c3)CCO2)C1=O	643556228	HYXDBBBXAKZBJB-PMERELPUSA-N	539.648	3.586	0	40	KHAB	
O=C(CC[C@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O)NC1CCCCC1	2967667	HWHDXCVCFXJFHM-JOCHJYFZSA-N	528.638	3.816	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1	6074911	KTSPHUIPGVKOBQ-MHZLTWQESA-N	574.613	3.901	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	6227744	RTFZEHHXRZCAHS-OCEWKHMESA-N	558.612	3.854	0	40	KHAB	
Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]2)cc1C	9319308	DEUSVPYTQSGOBO-UHFFFAOYSA-N	508.419	3.713	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c(OC)c1	13028762	LEGRGHNODXOPDX-SKCUWOTOSA-N	535.645	3.646	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2ccccn2)cc1	15320770	RYTYTLZGUWPGTO-QFIPXVFZSA-N	506.559	3.929	0	40	KHAB	
CCc1nn2c(C)c(C(=O)N3CCN(Cc4ccccc4)CC3)nnc2c1-c1ccc(OC)c(OC)c1	20797664	XUBCFHZWPUPMCR-UHFFFAOYSA-N	500.603	3.637	0	40	KHAB	
COc1ccc(Cn2cnc3c4cc(F)ccc4n(CC(=O)NCc4cccc(OC)c4)c3c2=O)cc1	35399860	OTWHWSIJJIRISI-UHFFFAOYSA-N	500.530	3.872	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](CC(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712200	OZLXOQNGWOTNQH-YZBPACDBSA-N	548.599	3.692	0	40	KHAB	biogenic
CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(=O)OCC)C3)cc1	97963514	FJVNZVRSNZJPTI-UHFFFAOYSA-N	537.660	3.722	0	40	KHAB	
CCOC(=O)C1=C(CN(CCc2ccc(OC)c(OC)c2)C(=O)c2ccc(OC)cc2)NC(=O)N[C@H]1c1ccc2c(c1)OCO2	98008963	UGPWGEVHNWTKFU-PMERELPUSA-N	617.655	3.997	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1	100096461	YMPYLLIFTWMEAY-JOCHJYFZSA-N	544.969	3.508	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OC)cc3OC)c2=O)=N1	103827404	IKJZQEODPRDCRF-QARYAGPDSA-N	552.649	3.613	0	40	KHAB	
COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c(OC)c1OC	216123896	JULUMFCERPKDRA-UHFFFAOYSA-N	531.458	3.877	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	222512101	DYXJWQTYDVAEES-RUZDIDTESA-N	546.064	3.940	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222721773	SCSYXEYMQGLDIT-HSZRJFAPSA-N	592.501	3.874	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223100190	JOLSJJJBVUXRHY-VWLOTQADSA-N	572.525	3.991	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	223552828	GNWONTSSCDQYEU-QHCPKHFHSA-N	501.693	3.917	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223581677	QOLOZHUTNOEDHD-NRFANRHFSA-N	538.508	3.939	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223897224	SNYOSEBAJGTXQW-FQEVSTJZSA-N	533.666	3.857	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224093248	OLQMVSHVDUMSEG-NDEPHWFRSA-N	550.725	3.774	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224325210	SGTYHBGQIHDUNA-HXUWFJFHSA-N	544.899	3.812	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224406393	DGLXAGAWHTVJPG-MRXNPFEDSA-N	558.484	3.678	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224632102	ORISBWNPLGXMAZ-GOSISDBHSA-N	538.066	3.557	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	224948210	MQGIROZPYUUXII-MHZLTWQESA-N	597.709	3.918	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225046787	CZEJYJOJLHBFNO-FGZHOGPDSA-N	517.692	3.882	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	225067887	NVBCJXGADCTPOD-QFIPXVFZSA-N	517.692	3.618	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225200636	LLNQYZVKKYGACI-ZWKOTPCHSA-N	520.051	3.597	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3nnc(SC(C)C)s3)Oc3ccccc32)cc1	225760738	CHHPHUKTNFLAQJ-SFHVURJKSA-N	506.631	3.642	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260809290	RQNCJRZCTARPQU-JOCHJYFZSA-N	529.703	3.944	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260918060	SJFAIQQMMPGVSG-LJQANCHMSA-N	585.508	3.555	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	261035743	XWAJRINPPNHTSD-CJFMBICVSA-N	517.692	3.746	0	40	KHAB	
COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)cc1	408653102	HXWLGGZMEAHGLQ-CQSZACIVSA-N	523.767	3.732	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408770170	UGTFGIPQEIULEQ-DKOMQPSQSA-N	587.492	3.977	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409079155	KTIJEIHFBVIECF-OFRYAGADSA-N	601.475	3.697	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409088310	WRWACDDNBJSWCT-ZVANETARSA-N	590.496	3.627	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	409155267	QIAPSQIDCSHGMI-VVGPUZASSA-N	674.175	3.835	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@@H]1c1cccs1	409161991	YEIRRQRBPLCZEK-BHXZKHSPSA-N	659.786	3.633	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	409162924	JONXYZCFBANYMJ-OXDPQRGISA-N	649.766	3.606	0	40	KHAB	
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1	409176476	OOJVRMIVBMSPHB-UHFFFAOYSA-N	505.593	3.648	0	40	KHAB	
O=C(CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O)N1CCN(Cc2ccccc2)CC1	409198186	ZJJJKPFKIHSRBZ-AXLDUSBXSA-N	570.487	3.730	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)Nc4ccc(Cl)cc4)c(OC)c3)C2=O)o1	409402972	XYNPCLQYYGUQKX-GRSHGNNSSA-N	569.954	3.847	0	40	KHAB	
Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)Cc3cccnc3)C2)cc(C)c1Cl	585285987	GEWWPAOOHGKTFX-NDEPHWFRSA-N	514.066	3.956	0	40	KHAB	
CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(C(=O)OC)cc3)cc2c1	914117	QXRJGXKACPEDHV-UHFFFAOYSA-N	534.590	3.997	0	40	KHAB	
COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(-c5ccccc5Cl)o4)sc3nc2=O)cc1OC	1450166	OAEDXRBRTXPGMA-XKZIYDEJSA-N	507.955	3.580	0	40	KHAB	
COc1cc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2cc1OC	6239487	FFKATKBWXIOCFD-FIPFOOKPSA-N	544.656	3.755	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)[C@@H](C(=O)NC2CCCCC2)c2ccc3ncccc3c2)c1N	6445471	VGQULOAAKACZPK-RUZDIDTESA-N	572.647	3.938	0	40	KHAB	
O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1	9185603	IIPXIDATKIXOBE-RQXXJAGISA-N	504.743	3.673	0	40	KHAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)sc2cc(OC)ccc21	9279856	LWEZOAHCLHQPPG-QXXHGPKRSA-N	503.646	3.662	0	40	KHAB	
CCOC(=O)[C@H]1[C@@H](c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)NC(=S)N[C@@]1(O)C(F)(F)F	11691759	LHFYRGWAOVJSKV-OPYAIIAOSA-N	518.941	3.877	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1F	12710514	BNNRYNSMBVAGSC-XXICBBBGSA-N	505.587	3.523	0	40	KHAB	
CSCC[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	12906095	QWJDJIFACQGVNB-GOSISDBHSA-N	500.974	3.954	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	13633186	NYSIVIVIXOZVCA-UHFFFAOYSA-N	507.656	3.640	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	18193096	ZMUUUZAWQYHTAD-GJISQHIDSA-N	516.575	3.546	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)CC1	26109138	MLPXBPGPNINIHJ-UHFFFAOYSA-N	526.486	3.893	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)cc2)cc1	59923068	VGKVSGFFVXDASF-UHFFFAOYSA-N	567.649	3.672	0	40	KHAB	
COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C	97985056	BZBCRGMZTOUZQV-UHFFFAOYSA-N	608.746	3.804	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2cc(C(C)(C)C)ccc2OC)C(C)C)c1	102778144	LLQJMCIYAXXINU-SANMLTNESA-N	575.728	3.960	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)[C@]3(N[C@H](CC(C)C)[C@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]43)c3ccccc32)cc1	103130043	RHPXSPCRSBATBH-PVJLDVRHSA-N	536.632	3.999	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	103754653	UBDDKUDJOKZRKE-VFHYMGCCSA-N	530.602	3.854	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1	222447930	QRZAJTIBKFZOLC-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1	222631951	VPFDGJBZFSRYOK-UHFFFAOYSA-N	564.085	3.796	0	40	KHAB	
Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1	222683770	RWOQMUBNZFAOJK-UHFFFAOYSA-N	523.640	3.868	0	40	KHAB	
Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)NCCSc1nc(-c2ccccc2)n[nH]1	222776194	DYHWNJBLQZKRGY-UHFFFAOYSA-N	537.667	3.546	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3C[C@@H](C(=O)OC)Oc4ccccc43)c(C)c2)cc1	222807909	TWVOWMINTSSKEB-VWLOTQADSA-N	540.594	3.541	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222963091	NPVXCYRZIITDJU-IBGZPJMESA-N	575.634	3.731	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222989175	DKTSDAVFYIDEPY-OAQYLSRUSA-N	503.665	3.575	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223250080	HZMWPPBFMZJLNK-XMMPIXPASA-N	515.676	3.686	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223253598	DQWBDWSIUROASI-FQEVSTJZSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	223619098	CAAUKCKMCYXRMU-OAQYLSRUSA-N	511.619	3.883	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223797179	FTEZEVXQCKBIJG-INIZCTEOSA-N	544.899	3.812	0	40	KHAB	
Cc1ccc(CN(c2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)S(C)(=O)=O)cc1	224372401	VSCMTIUHTNATFT-UHFFFAOYSA-N	585.748	3.945	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224584316	RLTQZTFXCLCQEH-DEOSSOPVSA-N	627.545	3.932	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225558768	YWWYOAZBKCWZEW-VWLOTQADSA-N	572.525	3.910	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	226003307	VCKHBCMCLXQXBL-DEOSSOPVSA-N	529.014	3.541	0	40	KHAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1	226027979	HYYWESSNYCCHOJ-UHFFFAOYSA-N	584.547	3.896	0	40	KHAB	
CN1CCN(C(=O)CC2(COc3cccc(Cl)c3)CCN(C(=O)COc3ccc(F)cc3)CC2)CC1	257297597	RHZNLHQWVPLRCM-UHFFFAOYSA-N	518.029	3.710	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260808571	STZGPLNRFSPZMW-LJQANCHMSA-N	550.519	4.000	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	260964124	LMLPBVUQVUKJSU-ROUUACIJSA-N	554.507	3.556	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260988134	PIUVNNJIKYRGLA-UTKZUKDTSA-N	538.066	3.557	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	260991384	QDKDZYRGFUIRDY-UXHICEINSA-N	521.655	3.713	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	261032653	JTEZGDMGGYMPTI-ROUUACIJSA-N	582.517	3.666	0	40	KHAB	
CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)c(C)c3)CC2=O)cc1	408653953	FSQMZRZDKJZDKP-KLZRAVAWSA-N	526.589	3.910	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408770073	SJLKQJLMQYSCTG-JZRHZWBPSA-N	623.909	3.946	0	40	KHAB	
CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cccc1OC	409101484	UGRKOSJZFMMXKF-LBKCIFGTSA-N	535.666	3.520	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	409119548	QAEMTEYNBFKOAG-UHFFFAOYSA-N	550.374	3.912	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409120520	WDZJQYOZBBARHL-HTCWZNLXSA-N	598.121	3.708	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1	409168920	NPNKINWYKFTJLA-YLUGWWQMSA-N	662.768	3.758	0	40	KHAB	
NC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Br)c(Cl)c2)C1=O	409200166	QSEIVGWSDUEGNY-FRKPEAEDSA-N	524.780	3.642	0	40	KHAB	
CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1I	409229926	WBFQXOIVIKXRBV-LDADJPATSA-N	519.339	3.784	0	40	KHAB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1Br	409271883	DRFWQRLESCABJR-REZTVBANSA-N	541.326	3.954	0	40	KHAB	
COC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC	409376598	ZZJXXOUEVBMOKQ-JAIQZWGSSA-N	530.986	3.522	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409387525	RHWVTIRFWIJKSE-BJKOFHAPSA-N	521.522	3.795	0	40	KHAB	
CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCC(C)(C)c2ccc(F)cc2)NC(=O)c2ccccc2OC[C@H](CC(C)C)NC1=O	643565102	BDLAJBJCCSJPLJ-FMWPERMMSA-N	596.744	3.862	0	40	KHAB	
CCN1CCC[C@H]1CNC(=O)Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2	643573501	WLCMGGJEFVVMNJ-MHZLTWQESA-N	506.691	3.511	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(=O)c4ccco4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	687916	SFRAVVGPIREZCO-GTWFGUSFSA-N	574.611	3.628	0	40	KHAB	
COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(Br)c(OC)c1OC	936818	ICTGHVGZKNATQC-UHFFFAOYSA-N	522.377	3.923	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074975	WTNXJFSZVHZXIL-VWLOTQADSA-N	516.577	3.870	0	40	KHAB	
COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(-c4ccc(Br)cc4)o3)c(=O)n12	8455289	XGFRRPFMXUUNQU-BKNYOABWSA-N	551.418	3.882	0	40	KHAB	
COc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2c1	10068389	FDWFREYYDGUPJN-UHFFFAOYSA-N	502.662	3.688	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl	12563505	HDJYLLSQQNJEKB-UHFFFAOYSA-N	522.048	3.976	0	40	KHAB	
O=C(O)C[C@]12CSc3[nH]c(=O)sc3[C@@H]1c1cc(Br)cc(Br)c1OC2=O	13017232	PUUSCKANKZEDLS-VFZGTOFNSA-N	507.181	3.579	0	40	KHAB	
Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1	19940953	GKHSRPHWXACLAP-VWLOTQADSA-N	515.618	3.777	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	20451725	HZJYHMMFTYWBSC-UHFFFAOYSA-N	508.581	3.936	0	40	KHAB	
CSc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2)cc1C(=O)N1CCOCC1	26117228	JPWMJURJTSIWFQ-UHFFFAOYSA-N	501.095	3.746	0	40	KHAB	
C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(C)c1	33528464	ZVXPEUKWBCRMBG-ZRDIBKRKSA-N	507.616	3.850	0	40	KHAB	
CCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)scc12	97958229	IJOASPPLJWTKIZ-UHFFFAOYSA-N	561.041	3.780	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1OC	100308952	LIDHDEQUJMUZLN-XMMPIXPASA-N	551.669	3.987	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1OC	100309004	HIOATAOHUFRISO-DEOSSOPVSA-N	567.668	3.687	0	40	KHAB	
CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@]5(C)C[C@@H]4CC(C)(C)C5)cc3)c2C(N)=O)C1	100819397	WZLLPMSEDTXDFD-MRDQGFSESA-N	530.716	3.677	0	40	KHAB	
Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(C)c2oc1=O	103466425	DYNUCIHLRJJBRS-BAMJFLLESA-N	546.664	3.978	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	164824724	LUHYXOHSXUIKIM-YLVTVWEBSA-N	697.402	3.770	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	222373597	VDDKPZWPMBWESY-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	222837897	ZUKGUTRGYREZPQ-FQEVSTJZSA-N	527.618	3.501	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223151787	HVSJDNKRODOXOB-NRFANRHFSA-N	524.083	3.837	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223419447	QAHQXDYHLPTHTN-HSZRJFAPSA-N	505.656	3.931	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223435392	SUIBQVBGRSXDLN-SANMLTNESA-N	583.707	3.770	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223488106	WOOIAULTGFFXAC-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223565027	ZZZNLMZCOOBFDF-IBGZPJMESA-N	540.469	3.860	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224006952	SZDJWALVDDELAX-XMMPIXPASA-N	517.692	3.802	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224091974	FWJIRBSQAALIPH-SANMLTNESA-N	565.692	3.656	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224429366	HKSUIZTVQBRFPW-HXUWFJFHSA-N	547.480	3.689	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224627382	CCMQJUBFVDZQDL-QHCPKHFHSA-N	517.692	3.618	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224702493	KWRSWSRVHNVYKX-LJQANCHMSA-N	596.544	3.708	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224994168	GIDXLCAQRFVIHZ-QFIPXVFZSA-N	557.713	3.870	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	225450763	JXEFQADSUBIKBR-DHIUTWEWSA-N	501.693	3.916	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225663485	NGCXDTKOBKGBGQ-IBGZPJMESA-N	508.084	3.858	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1	225844443	MUMLKZBHEYOECO-UHFFFAOYSA-N	534.059	3.902	0	40	KHAB	
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226062113	WHXYFBKKZIXSOI-UHFFFAOYSA-N	612.612	3.916	0	40	KHAB	
Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@H]54)[C@H]23)cc1	248099261	OTAYLNSGWFNFGL-QYQPGFNSSA-N	512.653	3.863	0	40	KHAB	
O=C1NC[C@H]2O[C@H](CCOc3cc(-c4ccccc4)ccc3C(=O)N3CCN(Cc4ccc(F)cc4)C[C@@H]13)CC[C@@H]2O	253403861	QOBFDUGMLDCQEA-YQOCYVMFSA-N	573.665	3.627	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	261125206	ZWODAIXVTKNWFU-HOTGVXAUSA-N	560.461	3.825	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(I)c1OCc1ccccc1Cl	408548017	BWHYVEJCXFXBOR-RQZCQDPDSA-N	570.767	3.988	0	40	KHAB	
COC(=O)c1c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)sc2c1CCN(C)C2	408622654	QFVAANJXUANWCK-UHFFFAOYSA-N	529.640	3.609	0	40	KHAB	
COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccc(OC)cc4)cc3)C2)cc1	408656324	NHSQOLHESDVTJI-LJQANCHMSA-N	518.522	3.809	0	40	KHAB	
Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408683712	NMYBEKFJEOASBS-NFKIQKPMSA-N	523.811	3.724	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)cc1	408688358	QQQCVDTXTMQSAO-GOTSBHOMSA-N	504.539	3.751	0	40	KHAB	
O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	408783224	MNJZEIBMPSYHBI-JOCHJYFZSA-N	554.477	3.696	0	40	KHAB	
COc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)O)cc2)C1=O	408869352	CBIKKLFGCCWFKU-IUXPMGMMSA-N	510.446	3.852	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OCC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	408928194	XBXFFDWDPGFPQD-QARYAGPDSA-N	582.675	3.622	0	40	KHAB	
CC(C)CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3F)cc2)C1	409137653	XRAPDUCWKFWUAH-OAHLLOKOSA-N	506.372	3.731	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1cccc(OC)c1	409144395	JTWMJJCPAATXHK-LQZWJFLISA-N	565.651	3.681	0	40	KHAB	
COc1cc(-c2nc(O)c3c4c(sc3n2)CCCC4)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1	409260785	WIUWQTVCUFMPIZ-UHFFFAOYSA-N	577.667	3.602	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1	409267459	VSNQRWNBATZWJB-UHFFFAOYSA-N	543.667	3.704	0	40	KHAB	
Cc1ccc(Cl)c(OC[C@@]2(O)CN(Cc3ccc(OCCCn4ccnc4C)cc3)CC[C@@H]2O)c1	585282195	ZFSASDCARZSDFI-SVBPBHIXSA-N	500.039	3.999	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccccc1OC)Cc1cc2ccc(C)cc2[nH]c1=O	1374250	OQYDLQLHEIXOEB-QHCPKHFHSA-N	504.591	3.548	0	40	KHAB	
COc1cc(N(C(=O)c2ccccn2)[C@H](C(=O)NCc2ccccc2)c2cccs2)ccc1-n1cnnn1	1376605	BZWBTFURBAIJOK-VWLOTQADSA-N	525.594	3.832	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(OC)cc1	3669870	QLBJIOUCDVEMPM-QFDNUGPTSA-N	540.597	3.673	0	40	KHAB	
O=C(Nc1nnc([C@@H]2COc3ccccc3O2)o1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1	9427970	ZNENPVLPQJHPOW-QHCPKHFHSA-N	518.551	3.581	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC(C)(C)C)c1ccc(F)cc1	12473007	KAGMQBOEQNTKLS-FQEVSTJZSA-N	513.595	3.583	0	40	KHAB	
CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	17056778	JBQIHOASDQXPJU-GNKBHMEESA-N	528.609	3.603	0	40	KHAB	biogenic
Cc1cccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c12	19826329	XQDAHFVUSQGOGK-HHHXNRCGSA-N	509.589	3.922	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2C)cc1	20234855	DNZUTCSEWRLGSA-UHFFFAOYSA-N	504.612	3.935	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	30864610	BSFGCBJKOFTQRA-UHFFFAOYSA-N	508.581	3.936	0	40	KHAB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccccc1OC	43741527	NAPQXLKGNVTDGM-XOUAGPDTSA-N	519.642	3.745	0	40	KHAB	biogenic
COC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1Br	59599994	HAYMQTLHDFEWNH-NINHSQATSA-N	505.346	3.933	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1	59853578	KHNKWFWPEJWESJ-UHFFFAOYSA-N	531.656	3.600	0	40	KHAB	
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2O)c1	102938251	GOQCAEJOVDZBSU-LJQANCHMSA-N	555.678	3.959	0	40	KHAB	
C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1	102996655	VTYCJTSVHWTMRA-CQSZACIVSA-N	545.536	3.951	0	40	KHAB	
N=C(N)NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCNC(=N)N)c3O[C@@H]3CCNC3)ncn2)c1O[C@@H]1CCNC1	150572205	QPDYBCZNGUJZDK-DNQXCXABSA-N	936.920	3.684	0	40	KHAB	investigational
COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1	222724542	VHDBHKIHGDEFFP-UHFFFAOYSA-N	535.416	3.962	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223332308	SXPYLWMNMDMZDZ-NRFANRHFSA-N	512.047	3.967	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223358580	DESARFBNMDRETA-NRFANRHFSA-N	543.517	3.776	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224135284	YUWLYKDJAUIETR-MRXNPFEDSA-N	542.471	3.686	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224263967	PCSXDTVTSSUTFB-QHCPKHFHSA-N	509.619	3.763	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224747874	MDGPNBGLDILKQF-AREMUKBSSA-N	525.646	3.756	0	40	KHAB	
O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224952564	YOHOZPKFTWFJGP-SANMLTNESA-N	563.651	3.669	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224967617	DRHSDPBMPOZCJA-MRXNPFEDSA-N	558.484	3.822	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	225012645	NUWYDPNGTSIFAD-JOCHJYFZSA-N	553.681	3.843	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225242626	KCLORWRDPADXAD-GOSISDBHSA-N	584.533	3.566	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225657678	HJIMFUMUJWXEEE-ZJSXRUAMSA-N	534.698	3.777	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1	260751207	PVXVKXBJDGPJTF-JOCHJYFZSA-N	523.655	3.832	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl	260762835	FYVSPMSKEUSNFE-MRXNPFEDSA-N	528.046	3.586	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260997242	DNQUFHVVBVRACY-MOPGFXCFSA-N	568.534	3.864	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)NC[C@H]1CCCO1	408582584	XEBFUPHZHQVJGL-QGZVFWFLSA-N	533.810	3.983	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1	408617535	HANMGAMHFFTBAL-UHFFFAOYSA-N	546.045	3.949	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)Cc2ccccc2)cc1	408618876	HOFJMAPMCLSJIK-MDWZMJQESA-N	519.667	3.744	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCN(c2ccc(F)cc2)CC1	408637076	WZZSJWQSSCBBRP-UHFFFAOYSA-N	525.646	3.725	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3O)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408983220	GHSLKIWBFGWJSX-JUTHHCEFSA-N	603.491	3.682	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409014799	KDAXXFHNKGUQRF-KKCNHZNWSA-N	663.502	3.890	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O[C@@H](C)CC)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409041092	ZBMMILLHUWXRLB-YJJKIXICSA-N	608.713	3.926	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc5c(c4)OCO5)c(=O)n32)cc1	409082934	UFBGHIMPMLORDK-KMBIYUNPSA-N	525.586	3.611	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1I	409112664	FXJFWMWHQLQGMN-VGOFMYFVSA-N	659.236	3.826	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc(Cl)c1OC	409204524	IAZLUMSIAXZXBU-MOSHPQCFSA-N	517.991	3.869	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cccc(-n4cnnc4)c3)CCO2)C1=O	643556240	KCPBSGTXZORHPB-PMERELPUSA-N	531.657	3.913	0	40	KHAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCCC[C@H]1c1cnccn1	643558495	NOGRSFRDWFUADR-VWLOTQADSA-N	505.663	3.534	0	40	KHAB	
CN(CC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](Cc2ccccc2)NC(=O)C1)C1CCCC1	643559178	PHBDIBSPZRYIAP-DEOSSOPVSA-N	555.119	3.673	0	40	KHAB	
COc1cccc(-n2c(=O)c3c(n4c(SCC(N)=O)nnc24)-c2ccccc2CC32CCCCC2)c1	1300013	PAMZODNNQHIEMM-UHFFFAOYSA-N	501.612	3.891	0	40	KHAB	biogenic
COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCC(=O)Nc3ccccc32)cc1	1325885	XRCZWOGIVNQWRM-MHZLTWQESA-N	521.581	3.818	0	40	KHAB	
CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1	1351281	DNOAEDRSGBQHBZ-UHFFFAOYSA-N	516.597	3.630	0	40	KHAB	
O=C(Nc1ccc2c(c1)OCO2)[C@@H](c1ccccc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21	1419173	MJCJECVJOYHOIS-MUUNZHRXSA-N	520.549	3.964	0	40	KHAB	
Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1	3258652	VTKMVFWIFDVPNT-UHFFFAOYSA-N	537.019	3.978	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)C)CC1	6280619	VELNMXIUGUQHHQ-DEOSSOPVSA-N	536.036	3.872	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)NCc2ccccc2)c2ccc3ncccc3c2)c1N	6446230	MMGRCGIHSMPPPE-HHHXNRCGSA-N	594.653	3.801	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	8399884	ZSMYGUNCCSXOIS-FVECTHPASA-N	549.468	3.640	0	40	KHAB	
Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CNC(=O)c3ccc(Br)o3)cc2)cc1	10039851	WRBXNWHSJFNIAP-UHFFFAOYSA-N	500.301	3.726	0	40	KHAB	
CCOc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1	12489943	XIMRDRYZMIBMJS-QFQXNSOFSA-N	521.639	3.946	0	40	KHAB	
CN(C(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1)[C@H]1CCS(=O)(=O)C1	12530148	MAZBHCZIZKWAJL-AWEZNQCLSA-N	500.627	3.751	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@H](CC)c3nnnn3C[C@@H]3CCCO3)cc2c1	13495344	HUVQOONNMICFMD-UKILVPOCSA-N	503.607	3.641	0	40	KHAB	
CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1ccc(OC)cc1	13544327	JVOCCYOYQOSUMJ-UHFFFAOYSA-N	516.664	3.754	0	40	KHAB	
CC[C@@H](Oc1ccccc1F)C(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CC[C@@H](C)C2	16806195	LSKOVUQFPQZCOW-IIDMSEBBSA-N	508.637	3.725	0	40	KHAB	
O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1cccc2c1CCCC2)Nc1ccc(F)cc1	20097820	MBCWPNZAZILNFC-QNGWXLTQSA-N	527.662	3.874	0	40	KHAB	
O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1	20233743	ZIDCLDHFJDGCEL-UHFFFAOYSA-N	514.445	3.993	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2C)c2ccc(F)cc2)cc1	44884530	OUMIKMQQYVXDCR-UHFFFAOYSA-N	508.575	3.840	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)CC1	56895981	MNWQJAWQGLJCOU-UHFFFAOYSA-N	529.044	3.909	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2cc(Cl)ccc2OC)cc1OC	59980614	DENYBJMBQYKZEW-KRWDZBQOSA-N	597.111	3.842	0	40	KHAB	
COc1cc(C(c2c(C)nn(-c3nc(C)cc(C)n3)c2N)c2c(C)nn(-c3nc(C)cc(C)n3)c2N)cc(OC)c1OC	97984582	GHCOFKPKAOPMCB-UHFFFAOYSA-N	584.685	3.859	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)cc1OC	100277816	CXSGBZPUWUSNPL-DFBJGRDBSA-N	582.708	3.546	0	40	KHAB	
COc1ccc(OC)c([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)c1	100314251	VSQWKOBEMBLQPT-XMMPIXPASA-N	551.669	3.905	0	40	KHAB	
CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccccc1OC)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	100375667	SKRGMLIMTWMTQZ-FYYLOGMGSA-N	532.601	3.584	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)cc1	101392331	VMSNXNXFRGHQLI-BESNRVDSSA-N	547.615	3.911	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1	103062889	VLLKFYVCSBSNQX-UHFFFAOYSA-N	593.127	3.925	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3N=Cc4ccccc4[C@@H]3[C@@H]2C1=O	103514973	WPIIFKRMOLIXKH-YCAMKHIRSA-N	513.937	3.888	0	40	KHAB	
COc1cccc(N2C(=O)[C@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)c1	104151156	POZRZOQTBBSMDJ-VVEDBRRQSA-N	526.980	3.998	0	40	KHAB	
COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccc2c(c1)C(=O)N(C)C2=O	105305537	SPKGOGPYAUDWLB-UHFFFAOYSA-N	527.194	3.573	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	222464170	ZTPGZYOXJDRAKE-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)s1)c1ccc(Cl)cc1	222689932	RLWUCXRVSOFPIN-UHFFFAOYSA-N	517.976	3.768	0	40	KHAB	
CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	222868916	AREQYCCHVJPMFD-SANMLTNESA-N	535.666	3.807	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	222931204	IJPDMPCRDGXJNP-AREMUKBSSA-N	523.655	3.752	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	222972638	QUMHKIJFONSHMC-RUZDIDTESA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	223018130	IBXANEUPSQZKET-KRWDZBQOSA-N	542.471	3.688	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	223256241	IBWGOOCMMGBARS-GOSISDBHSA-N	512.047	3.887	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223435503	XAHCBDQJXYEIJU-QHCPKHFHSA-N	534.698	3.777	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1	223436945	MYTHYTDKDXSSPO-NDEPHWFRSA-N	522.045	3.937	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223481228	PBNOKLMDVCOMCV-RUZDIDTESA-N	547.599	3.646	0	40	KHAB	
COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223522257	HEEOXXQCQQVZRA-HKBQPEDESA-N	593.746	3.945	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223680739	SELQZXDASONLJO-NLFFAJNJSA-N	551.640	3.525	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223828810	HAAWFONMHGXHBP-FQEVSTJZSA-N	523.099	3.513	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223904542	OYXVGFJXDQTELN-CYBMUJFWSA-N	522.401	3.591	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223946842	UNAHIJORJGNIOV-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224004286	UWUYCXWHVKZPJB-HSZRJFAPSA-N	568.534	3.947	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224223721	WGLJKURVSVZLSI-KRWDZBQOSA-N	605.926	3.900	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224569723	LBCYOEJCVFGUDF-HSZRJFAPSA-N	517.692	3.658	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	224811375	AOJPVDOWODKERP-NDEPHWFRSA-N	568.715	3.912	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225363082	RYIYDAMQFDCPKU-DEOSSOPVSA-N	517.667	3.891	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225518651	AIXVLIQWXPQJLY-NDEPHWFRSA-N	529.662	3.846	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	225590927	XCMDTWGXZOVCNK-SFHVURJKSA-N	512.047	3.967	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225662816	BXRAVHHGVXIDNK-HTAPYJJXSA-N	512.047	3.822	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225696965	FLTBYJONSXPELF-QFIPXVFZSA-N	517.692	3.616	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	260943893	IZPDYXDRJBLPCU-NFBKMPQASA-N	533.691	3.582	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408623783	ZFHGQGVBVZVKHK-QHCPKHFHSA-N	597.690	3.845	0	40	KHAB	
O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	408701497	YVYTZAHCPMHUGC-UHFFFAOYSA-N	528.030	3.586	0	40	KHAB	
CCc1nnc(NC(=O)CSc2nc3ccc(NC(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C(=O)O)cc3s2)s1	408748903	CRHHNSSDIVVYLL-JLMKVHRTSA-N	515.642	3.902	0	40	KHAB	
CCOC(=O)Cn1cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)c2ccccc21	408945241	NJDLQIYJDQOOPV-AMXTYKKZSA-N	580.062	3.588	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1	409083594	SZRQABWCDQECKJ-NQDYMZAQSA-N	615.502	3.511	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2cccc(C)c2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1	409388673	VMRLWNJHHKSXEA-BJKOFHAPSA-N	533.533	3.954	0	40	KHAB	
CC[C@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@H](c3ccc(I)cc3)N2C1=O	2250230	JUOZNHZMPYZZPQ-ZBFHGGJFSA-N	500.358	3.520	0	40	KHAB	
COc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)o2)cc1	2645613	AOMCMKORUHLHLS-UHFFFAOYSA-N	526.600	3.684	0	40	KHAB	
C[C@H]1CN(C(=O)[C@@]2(C)CC2(Br)Br)CCN1C(=O)[C@@]1(C)CC1(Br)Br	2770646	ALRWZORIBKEKMU-ZWKOPEQDSA-N	579.953	3.838	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2	6076959	FPGAILVBCNMAQL-DEOSSOPVSA-N	560.636	3.652	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3F)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1	6281206	QJSYOIJQBDVWFE-VWLOTQADSA-N	517.565	3.605	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1cccc(OC)c1	8426130	DLMDZXXRRFEEFF-JZVSFUAJSA-N	519.406	3.819	0	40	KHAB	
CCOC(=O)Cc1csc(NC(=O)CSc2nnc3c(C)cc4cc(OC)c(OC)cc4n23)n1	12470177	FXLDTSOSLTUTHU-UHFFFAOYSA-N	501.590	3.501	0	40	KHAB	
CN(C)P(=NC(=S)c1ccc(C(=S)N=P(N(C)C)(N(C)C)N(C)C)n1C)(N(C)C)N(C)C	12560404	PCQYTQVCNDXRQR-UHFFFAOYSA-N	521.682	3.638	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1	12705239	KAWQTBZGICHPJT-QHCPKHFHSA-N	505.644	3.965	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCCC1)c1cccc(OC)c1	13028552	UHJJTJLBXUBOSJ-MHZLTWQESA-N	507.635	3.885	0	40	KHAB	
COc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2OC)[C@H]1c1ccc(O)cc1	15081129	HRSWADFWTNGBOC-BVXNIFABSA-N	518.566	3.727	0	40	KHAB	
CCCCOc1ccc(NC(=O)[C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1	16033461	DQDNEYBSZKCUGK-HXUWFJFHSA-N	501.649	3.718	0	40	KHAB	
COc1cc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2cc1OC	20109240	CJULWGWZMDUOLB-UHFFFAOYSA-N	515.010	3.955	0	40	KHAB	
Cc1nccn1-c1ccc(CNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1	20495834	YSOKAMAQHXLXSE-UHFFFAOYSA-N	500.930	3.935	0	40	KHAB	
O=C(CN1C(=O)N[C@]2(CCc3ccccc3C2)C1=O)Nc1ccc(Br)cc1Br	25390078	VONRBXLWIUBHGF-FQEVSTJZSA-N	507.182	3.630	0	40	KHAB	
CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1cc([C@@](O)(C(=O)OCC)C(F)(F)F)ccc1C)C(F)(F)F	97949500	RYZNOSORWWWEGN-YADHBBJMSA-N	550.452	3.972	0	40	KHAB	
CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)n2-c2ccccc2OC)s1	97985034	UQPIESXEHXIFEE-UHFFFAOYSA-N	631.762	3.926	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c(C)c1	100323881	BRSALLBLAHXKRO-XMMPIXPASA-N	547.612	3.990	0	40	KHAB	
COc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335115	ZNNMMANATMOFKC-HRFSGMKKSA-N	579.679	3.584	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	101111161	JCADTVNRVQLKOR-GURVGDRESA-N	534.572	3.512	0	40	KHAB	
O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4)CC3)N2C1=O)NCc1ccccc1	101385224	QQYODJKJETYBNR-MHZLTWQESA-N	580.714	3.824	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)c1	103040431	YMOWBWBHDNDBPU-UHFFFAOYSA-N	573.693	3.738	0	40	KHAB	
COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(C)=O)nc3=O)C[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	103617984	FHZQVUQHQIUSPM-UNRZKBSHSA-N	571.630	3.876	0	40	KHAB	
COc1cc(C(=O)[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC	104103869	OGIRBWABCVNBEI-GHNRXTDWSA-N	557.578	3.866	0	40	KHAB	
COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@@H]3C=Cc4ccccc4N32)c1	104142741	XDQUSFYHTMYCCS-VWEWBFCZSA-N	553.571	3.658	0	40	KHAB	
COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc(C(=O)OC)c1	113640280	CKVQUSALACFVFS-UHFFFAOYSA-N	543.425	3.747	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2)cc1	140049881	PLOIGIRERLZXGD-UHFFFAOYSA-N	548.086	3.904	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222733920	PBMLFRVDHCZIMP-QFIPXVFZSA-N	543.517	3.938	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](Cc2ccccc2)C(=O)NCCC(C)C)cc1	223224539	DURYLPXWIJWBPP-YTTGMZPUSA-N	637.799	3.897	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223688184	ACCULGORYLLHNV-VWLOTQADSA-N	530.735	3.948	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223696239	AQIDEQMCAFPUGT-JOCHJYFZSA-N	599.535	3.822	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223849263	FGFXESGZLRDQHV-NRFANRHFSA-N	571.671	3.982	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223862566	DKKCQBKXSRYPDJ-INIZCTEOSA-N	558.484	3.822	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224136740	NBJBQWVIJCBOOA-RUZDIDTESA-N	513.660	3.521	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224257242	ZHSMVIRWQXBYET-XMMPIXPASA-N	545.702	3.644	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224339690	NKNDVZZDCZPPIY-DEOSSOPVSA-N	536.094	3.981	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224715934	GHEMZWOCVZZDMX-INIZCTEOSA-N	544.899	3.810	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	225382518	WWQCIZBFQGKJQW-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	225412059	HIQPDJGGUCUPSU-FCHUYYIVSA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	225426473	KMVRWXPYZWLEGG-SFHVURJKSA-N	518.010	3.838	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	225427239	KLWCUDRZLXBLAQ-GOSISDBHSA-N	609.461	3.789	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225449314	JYDFEZKWQOGVPA-HSZRJFAPSA-N	517.692	3.618	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(C)cc3)c(I)c2)C1=O	408548362	GXGGZZITJRSLLQ-RQZCQDPDSA-N	632.192	3.849	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)Nc1ccccc1Cl	408658920	RXPUAIHARMPICV-HXUWFJFHSA-N	505.958	3.534	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc3)CC2)cc1	408715078	ZXKHRUCAPKSRCU-UHFFFAOYSA-N	562.113	3.685	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)cc3)c(=O)n2[C@H]1c1ccccc1OCC	408738994	QYQCKPJWFYDGSC-ZDQFFALBSA-N	506.624	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408984648	JJXCQFSYXCPIAH-MFCBUNOESA-N	580.659	3.530	0	40	KHAB	
O=C(NCCSCc1c(F)cccc1Cl)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	409025934	AWCYYWMAHCUVFB-RUZDIDTESA-N	612.170	3.593	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OCC)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409048838	XLYMPCXXRCXVLT-JYXZFHPPSA-N	615.104	3.801	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409146412	SSHQCXVFWULXFE-ULWNEYHBSA-N	639.572	3.620	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c2=O)=N1	409151987	INLROMWCMYBGKH-KEBLUXQBSA-N	589.714	3.588	0	40	KHAB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)c(Br)c3)C2=O)cc1	409230744	FZVYQVQHXTULQA-RQZCQDPDSA-N	521.345	3.596	0	40	KHAB	
COC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1	409355747	KTSQSDQYOGEVHH-UHFFFAOYSA-N	508.387	3.569	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)cc1	409360305	ZVUQOPMMNCFBSM-JLHYYAGUSA-N	514.007	3.706	0	40	KHAB	
CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN3CCCC3)cc2)CC(=O)N1C	643576615	WJTLYTBZNUCDKQ-KVBYWJEESA-N	738.930	3.587	0	40	KHAB	
CC(C)C[C@@H](NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCOCCN	1775937476	MVFAWAOZYMMEOQ-IWWXRALLSA-N	617.743	3.547	0	40	KHAB	
COc1cc(OC)c(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c(OC)c1	2801835	RJVWTAPJDVGSHP-LWUPDDLQSA-N	547.658	3.961	0	40	KHAB	
CN(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N23)cc1	2968583	WJRJMGDMDIBLLD-QHCPKHFHSA-N	584.658	3.518	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1	6074617	HZBKFTVHXSQRPL-OAQYLSRUSA-N	502.600	3.675	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)cc2)cc1	12480049	DQUMGEYUPVHEPG-RBJSKKJNSA-N	529.597	3.518	0	40	KHAB	
Nc1c(N(Cc2ccccc2)C(=O)c2ccc(Br)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1	12602989	DFZJZIZAKYZDJZ-UHFFFAOYSA-N	505.372	3.777	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)o1	12703371	SZSSYZYEICXTEH-DEOSSOPVSA-N	506.538	3.803	0	40	KHAB	
COC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1	20009814	PDXOHVAMDAESNS-FQEVSTJZSA-N	502.976	3.664	0	40	KHAB	
CCCCCCn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	20235391	MXEVATNCXTYQKT-UHFFFAOYSA-N	528.701	3.921	0	40	KHAB	
COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)n2C)cc1	33408053	DONMYCYQKUQWGK-AWEZNQCLSA-N	504.012	3.636	0	40	KHAB	
O=C(NCc1ccc(CN2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	44872710	VICAMKDQBRCGDS-UHFFFAOYSA-N	508.059	3.933	0	40	KHAB	
CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3sc(C(C)=O)c(C)c3C(=O)OC)o2)cc1	59530801	LQDVXZIYASQSDY-UHFFFAOYSA-N	538.629	3.588	0	40	KHAB	
O=C(O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2S(=O)(=O)Nc2ccc(Br)cc2)cc1	102837308	TWFUYKLLUPYMNZ-UHFFFAOYSA-N	529.365	3.888	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)CC1=O	139084399	YRRITWFOAKFOGG-KRWDZBQOSA-N	502.951	3.696	0	40	KHAB	
CCOC(=O)C1=C(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)NC(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)=C(C(=O)OCC)C1c1ccccc1	150411776	REVLNVASBNRPMS-KGEWQMQNSA-N	705.856	3.570	0	40	KHAB	
Cc1nccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1	216441469	UEUMKTDPZOKVQS-UHFFFAOYSA-N	505.015	3.831	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222510806	KDMFEUMCMOXNMX-DEOSSOPVSA-N	565.589	3.997	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223003295	WIQQLKHMCAHOAH-HNNXBMFYSA-N	564.424	3.787	0	40	KHAB	
Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)s1	223064820	YSQRZRFYBNCMOY-UHFFFAOYSA-N	521.624	3.872	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223255918	CJHSNBPBWAWYPG-XMMPIXPASA-N	530.735	3.947	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223644671	RGIZCJOBCLMRCX-QFIPXVFZSA-N	524.083	3.837	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223745949	TXBYWGXXDJLABH-MUUNZHRXSA-N	551.709	3.854	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223879447	DLVDKBLQBGAFGL-FQEVSTJZSA-N	540.469	3.862	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	224652184	MVXLMOSNGUUCKG-NRFANRHFSA-N	511.619	3.965	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224714514	QZOOOVCKBHTDFM-FQEVSTJZSA-N	503.640	3.766	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224967049	HQMLQQYGORAGDH-SANMLTNESA-N	543.636	3.896	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2nnc(SCC)s2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	224977740	VXUGGSWJWOIGQR-UHFFFAOYSA-N	538.673	3.900	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	225067754	UFIICAQSKJGVAZ-JOCHJYFZSA-N	517.692	3.618	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225158446	VDPGHYDBRXALJX-LJQANCHMSA-N	552.093	3.601	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225297640	VAUNWCTYLKFPJZ-NRFANRHFSA-N	572.511	3.864	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225443972	LDPXLUHKAQHCKL-LEWJYISDSA-N	505.656	3.746	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225624238	NKBWQPXORXRKDY-AWEZNQCLSA-N	536.428	3.980	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1	226018773	AYIWDHRRNPNWOG-UHFFFAOYSA-N	540.038	3.525	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2	260761974	DVZKYZSEEJYXOW-JOCHJYFZSA-N	557.713	3.789	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260853871	BFXVDVYDONSJLB-HHHXNRCGSA-N	537.682	3.877	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	260880147	HVYRFBPQDJOOPQ-MSOLQXFVSA-N	524.481	3.547	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O	260897486	TXRVKIMBOFWHJL-HHHXNRCGSA-N	551.709	3.934	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	260999040	RGJJBKOIQNBKGG-YADHBBJMSA-N	517.692	3.882	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	261010297	UAZCMMLBYARNTG-HKUYNNGSSA-N	524.083	3.755	0	40	KHAB	
O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1	408595537	SDKYROVJZAMLFL-HSZRJFAPSA-N	502.011	3.718	0	40	KHAB	
COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)cc1OC	408675439	IRCCRBVKGJJCCV-UHFFFAOYSA-N	502.564	3.690	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1	408679571	NZCPEGKVVQOCBT-UHFFFAOYSA-N	531.656	3.989	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)cc(Cl)c4O)c(=O)n32)cc1OCC	408943922	ZQMBUESPXTVAES-PKZJLGKPSA-N	549.432	3.828	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409038978	WIMKLIHXQKVISJ-CWJUKMOQSA-N	646.674	3.707	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(I)o4)c(=O)n32)cc1	409040286	YEMHHPNTZKZUCI-MUPHDSPYSA-N	578.428	3.783	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1OCC(=O)N1CCOCC1	409207674	XAHUDPZZQOGUKI-HAHDFKILSA-N	553.637	3.615	0	40	KHAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2C)cc1	409364269	XAOVEORWFCMSOX-UHFFFAOYSA-N	526.363	3.525	0	40	KHAB	
COc1ccc(OC)c(NC(=O)[C@@H](OC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)c1	409377550	IGQKECLRSHOXQQ-ZEQRLZLVSA-N	521.522	3.795	0	40	KHAB	
O=S1(=O)C[C@@H](O)[C@H](N(CCNS(=O)(=O)c2ccc(C3CCCCC3)cc2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)C1	575424916	WAAJIOGOUXOURN-LOYHVIPDSA-N	638.874	3.909	0	40	KHAB	
COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(OC)cc4)CC(=O)N32)cc1	2151854	NJHDHANONSKYPH-LBNVMWSVSA-N	509.562	3.848	0	40	KHAB	biogenic
COc1cc(-c2nnc(S[C@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc(OC)c1OC	2632217	QWJJSTWQGKATQN-OAHLLOKOSA-N	525.587	3.680	0	40	KHAB	
CS(=O)(=O)N(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)c1ccc(Cl)cc1	3179418	RQAMYHSNOLFEOC-HTXNQAPBSA-N	516.019	3.806	0	40	KHAB	
CCOC(=O)c1c(N)n(-c2cccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)c2)c2nc3ccccc3nc12	3200206	ONOGZSXFBWZOCV-UHFFFAOYSA-N	548.559	3.957	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1	6074520	DINPLHPKZCUETM-XMMPIXPASA-N	520.565	3.766	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OC	8496454	UTARTCIZXYBSOB-QPWQWLJXSA-N	616.692	3.979	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)c1ccc(Br)cc1	9591439	SFYJZSXZZCQYJQ-ZDUSSCGKSA-N	514.159	3.675	0	40	KHAB	
COC(=O)COc1ccc(S(=O)(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1	12417628	OOVCYEQDGURSDJ-SANMLTNESA-N	515.031	3.988	0	40	KHAB	
COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3n2)cc1	16184152	GWDDDZSYFLXMMT-UHFFFAOYSA-N	507.572	3.890	0	40	KHAB	
Cc1cccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c12	19826334	KTQCHFHJAAUIPG-HHHXNRCGSA-N	509.589	3.922	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)cc1	40400231	DHDDXJARXGAZBJ-MRXNPFEDSA-N	500.437	3.555	0	40	KHAB	
O=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1	41077099	YQYFLFNXIAQWMY-UHFFFAOYSA-N	515.517	3.564	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	59246207	XWUZNLHHBGTXKK-FGSNJIQSSA-N	512.587	3.650	0	40	KHAB	
CCCCNC(=O)C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3cc(Cl)ccc3OC)N2C1=O	59503722	BIORHZREEIYZHY-IBGZPJMESA-N	528.034	3.985	0	40	KHAB	
COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1O	59638989	KGSXREWWMICRJV-PZHBDVNGSA-N	503.605	3.650	0	40	KHAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1	59838663	NFIJEKCNOSWPBW-RUZDIDTESA-N	555.722	3.732	0	40	KHAB	
COc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](CC(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)c1	70712248	GZPVYIQOYKXUSP-NYMOBWSISA-N	520.589	3.775	0	40	KHAB	biogenic
COc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)C2=O)cc1OC	97980321	NWJJBEGSNQVQGJ-KQWNVCNZSA-N	573.693	3.653	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)NCCc3ccc(OC)c(OC)c3)C2)cc1	100094245	HAISPMDWOUVLPN-JOCHJYFZSA-N	581.691	3.724	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC3CCCCC3)c3ccco3)n2)cc1OC	100276966	HBWVVCJISOTBFN-LJAQVGFWSA-N	602.648	3.898	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)c2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)NC(=O)N[C@H]1c1ccco1	102220504	FXFZCZWUTGNASH-DEOSSOPVSA-N	553.593	3.523	0	40	KHAB	
O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N(C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)cn1	102939274	YXYUWKMOQOMURA-UHFFFAOYSA-N	603.122	3.791	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O	103538437	YCGSGWVEFHDMJF-UKHVJEJZSA-N	554.990	3.776	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(F)cc1	111470815	OQZJAMZGRNXMKF-VMOHIOPYSA-N	561.429	3.717	0	40	KHAB	
Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cc(C)c(Br)c(C)c4)cc3C2=O)s1	139137480	SMPQLIZWNJOXHE-UHFFFAOYSA-N	529.372	3.822	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	222409991	CZRYIJLFNVKBRL-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222854298	VMQHNGGOXQNAKE-RUZDIDTESA-N	588.524	3.610	0	40	KHAB	
C[C@@H](C(=O)NCc1cccnc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222876743	BDMWRXBXESXRFX-QFIPXVFZSA-N	552.672	3.672	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222961686	CAGJROPEQWDJDA-HXUWFJFHSA-N	557.644	3.592	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223433641	FGPHYIGWKFQEOP-QFIPXVFZSA-N	549.665	3.823	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223805469	NCXWNSYZZGUEGC-JOCHJYFZSA-N	512.047	3.969	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1	223840725	RDFYVAXXGYLSJS-UHFFFAOYSA-N	587.720	3.551	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224087892	AVZIXKVJKZMWSI-QGZVFWFLSA-N	514.475	3.949	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224131024	OYQLAVNOGWXGCV-XMMPIXPASA-N	503.665	3.575	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224876208	ZQQKZXPOPZXKGZ-FQEVSTJZSA-N	521.655	3.714	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224957599	YCSYZSIZGJUYRK-MRXNPFEDSA-N	560.500	3.720	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224962765	AUICQPUHZBXNEA-NRFANRHFSA-N	529.703	3.890	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225473501	FALXENKIRPQFOO-NRFANRHFSA-N	503.665	3.573	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C	225494015	ZRWMMUPRAUKDRZ-IBGZPJMESA-N	509.619	3.761	0	40	KHAB	
Cc1nc(C)c(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)s1	257310336	UEQVBVAGQRWFOB-PXNSSMCTSA-N	522.465	3.681	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2	260752061	FCHHSQFXHQTHNG-XMMPIXPASA-N	572.083	3.611	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260818261	VBYZHAPPTPZMNO-GOSISDBHSA-N	566.518	3.700	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260858335	NXWPNCDFCNAUSQ-AREMUKBSSA-N	541.645	3.973	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	261031589	XJFSGLXDRJAOPL-CVDCTZTESA-N	505.656	3.931	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCN(C/C=C/c2ccccc2)CC1	408596993	VMLGIUCCTIPXTO-QPJJXVBHSA-N	509.603	3.863	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C	408625520	SUVWOHLCHNWFDG-HSZRJFAPSA-N	521.683	3.994	0	40	KHAB	
COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl	408635975	MAPTZRPOTKBPOW-UHFFFAOYSA-N	501.004	3.791	0	40	KHAB	
NC(=O)C[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21	408651159	GQBBSRPXKLTEDX-RGMHLAMDSA-N	611.865	3.903	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)ccc1Br	408656746	OFICEQXOLDIRCH-NRFANRHFSA-N	564.436	3.951	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(OC)c(OC)c3)c(C)c2)cc1	408675386	XMMSSNKXNORWDD-UHFFFAOYSA-N	528.627	3.949	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccs2)n2c(s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c2=O)=N1	408863320	LUQDWPRZPJKYNO-CURYZJDOSA-N	592.537	3.832	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)c(OC(C)=O)c(OCC)c4)c(=O)n32)cc1OCC	408952659	VMRCJOPUKOADMX-JMROEOJKSA-N	645.528	3.902	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408983253	GPSYWSFSLQOADX-MFUBYVTQSA-N	664.518	3.915	0	40	KHAB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1cc(NC(C)=O)ccc1OC	575426549	VMAULVDTAWDMNU-ACHIHNKUSA-N	784.935	3.868	0	40	KHAB	
CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCc2cc([C@H]3CCCN(S(C)(=O)=O)C3)nc(C)n2)Cc2ccccc21	643561667	ZTZAGHKWVKNPDS-MHZLTWQESA-N	612.841	3.600	0	40	KHAB	
Nc1ccc(C(=O)N2CCCCC3(COc4cccnc4)CCN(CC3)C(=O)c3ccccc3OCC2)cn1	643580803	SKWVIBXFSFOMCE-UHFFFAOYSA-N	529.641	4.065	0	40	KHAB	
Cc1cccc(C(=O)Oc2ccc([C@@H]3c4c(n(C)c(=O)n(C)c4=O)N=C4c5ccccc5C(=O)[C@@H]43)cc2)c1	1302321	SYDLZDUBIDAHPS-XZOQPEGZSA-N	505.530	3.690	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)O	2113101	KQVQJEYMNYDMMF-WZQKQDCOSA-N	504.539	3.789	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(I)c3)c(=O)n2[C@@H]1c1ccccc1Cl	2163966	DUMDWXZPCOKGOK-ZMUHTPIZSA-N	580.831	3.762	0	40	KHAB	
Cc1cccc(-n2c(SCC(=O)c3ccc(O)cc3O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1	2639393	XXPJUOGFMWHOLM-UHFFFAOYSA-N	524.624	3.879	0	40	KHAB	
CCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2CCOC)cc1	6461925	OMUGEMSZFRDXAU-UHFFFAOYSA-N	529.619	3.697	0	40	KHAB	
COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c2)cc1	12853072	VGFCVQIKNKJQKH-IDISGSTGSA-N	513.660	3.995	0	40	KHAB	
CCCCCCOc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1OC	13137197	BRMYARWNDMYKBM-UHFFFAOYSA-N	506.621	3.936	0	40	KHAB	
O=C(CN(C1CCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1	13497009	FVGCDDBRPGNBBH-UHFFFAOYSA-N	519.689	3.823	0	40	KHAB	
CC(C)[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1	13498787	QIQXXHAQPHCYGR-HOFKKMOUSA-N	530.629	3.712	0	40	KHAB	
COc1cc(C)c(CN2CCN(C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)CC2)cc1OC	32736765	VILPINZVAQOWBF-UHFFFAOYSA-N	523.655	3.795	0	40	KHAB	
O=C(COc1ccccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1	40476196	ZAVYIRNCKUXTMF-UHFFFAOYSA-N	508.040	3.759	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1OC	59834490	FOSNWJXSLDNVJI-HXUWFJFHSA-N	563.028	3.681	0	40	KHAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	59853409	ZMKWUNCKAXNPPD-UHFFFAOYSA-N	522.608	3.716	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	59924732	CZJGUMHJMSPFAA-UHFFFAOYSA-N	621.734	3.632	0	40	KHAB	
O=C(O)[C@@H]1[C@@H]2C(=O)N([C@H](c3ccc(Cl)cc3)c3nnnn3C(c3ccccc3)c3ccccc3)C[C@]23C=C[C@H]1O3	97957113	CXXROTRHFWUWOR-DKSVFPKCSA-N	554.006	3.920	0	40	KHAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1C	100284966	ZLDJOZCJWDCNDF-XMMPIXPASA-N	529.622	3.851	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)cc3Br)c(=O)n2[C@@H]1c1ccc(OCC)cc1	100298472	SCGVEZSRBAESRP-VVOOWDFBSA-N	573.465	3.674	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2F)[C@H](C(=O)NC2CCCC2)c2c[nH]c3ccccc23)c1N	100325921	NFCIMQVSITXOJL-QHCPKHFHSA-N	534.617	3.887	0	40	KHAB	
Cc1cccc2cc([C@H](c3nnnn3Cc3ccco3)N3CCN(c4nc5ccccc5s4)CC3)c(=O)[nH]c12	100354188	QSHPBJPYQBBZHY-RUZDIDTESA-N	538.637	3.986	0	40	KHAB	
CCOC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	100414071	HNFRCZMGCGKCHQ-LXFBAYGMSA-N	609.701	3.742	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1	101390913	VKCGAKGSUZPTSS-SODQHWRNSA-N	554.006	3.947	0	40	KHAB	
CC[C@@H](C)n1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	103006677	PKXNYDZJTPTOAW-GOSISDBHSA-N	557.698	3.870	0	40	KHAB	
O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	103067589	BGTZSBUSYDUFLW-UHFFFAOYSA-N	527.927	3.887	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)c(C(F)(F)F)c1	108875422	CSYWAEUYARHJBM-UHFFFAOYSA-N	554.012	3.938	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	113937816	JRKZWRSQZUZUHG-UHFFFAOYSA-N	580.663	3.734	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222551735	LZKIBYLPBQUJSK-SQJMNOBHSA-N	575.728	3.735	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222917465	WXXZPAAHKLVJHX-QFIPXVFZSA-N	527.609	3.846	0	40	KHAB	
CCCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222966757	WWIUVWKPTYZNCS-NRFANRHFSA-N	529.703	3.792	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1	223299408	IMPFZAQHXOMUQD-NRFANRHFSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223794335	VBABNWIJAUVPLI-INIZCTEOSA-N	544.899	3.812	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	224097695	GGXIQFVEKFVUIK-SFHVURJKSA-N	538.508	3.856	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224400286	ZSSGMSADXSKKFK-QHCPKHFHSA-N	529.634	3.617	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	225026928	HHYYOXRZFFYFJC-NRFANRHFSA-N	571.671	3.982	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225708515	YAIYXHVQRJVXTA-MGPUTAFESA-N	540.469	3.860	0	40	KHAB	
CCCSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)s1	225868942	LFZZZVMPAHXFBQ-UHFFFAOYSA-N	508.647	3.891	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2O1	226072832	BENDYFQBVCRPKX-SANMLTNESA-N	554.068	3.851	0	40	KHAB	
Cc1cccc(S(=O)(=O)N2CCC[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c1	257222169	DSFDZNLAXOESCA-AREMUKBSSA-N	520.095	3.662	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260741680	BBCZLEQEWDXHBY-LJQANCHMSA-N	550.519	4.000	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	260999931	RNCDJOMCEFAXAG-RDGATRHJSA-N	501.693	3.834	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)c(OC)c1	408663494	PURQOGFJRJPRRL-OAHLLOKOSA-N	505.365	3.618	0	40	KHAB	
CCc1cccc(CC)c1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408679583	CREIVZXXHAAHPS-AZQMGYJQSA-N	500.595	3.712	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N[C@H]1c1ccc(OC)cc1	408732434	RJGFTVBSFDWDNY-FNGUVFISSA-N	513.413	3.678	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccs2)n2c(s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c2=O)=N1	408863317	LUQDWPRZPJKYNO-CKNGIZQFSA-N	592.537	3.832	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)c2ccc(F)cc2)cc1OC	409169215	VTVAHBROZBJUIE-UHFFFAOYSA-N	541.601	3.913	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(C)(=O)=O)cc3)cc2)cc1	409176594	SACTVZVWTDFKCE-UHFFFAOYSA-N	503.602	3.534	0	40	KHAB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(I)cc2)c1	409379082	VENLKUCMGVQKRG-FGZHOGPDSA-N	619.364	3.783	0	40	KHAB	
COc1ccc(NC(SCC(=O)Nc2ccc(Br)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409381723	VUFGBFONOSUZRZ-UHFFFAOYSA-N	533.404	3.504	0	40	KHAB	
CC(C)C[C@H]1C(=O)N(C)[C@H](CC(C)C)COc2ccccc2C(=O)N[C@H](C(=O)N(C)CCOc2ccccc2F)CC(=O)N1C	2037946844	CODWDOJYUKQYEY-KGPYPHOUSA-N	626.770	3.990	0	40	KHAB	
CCOc1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2NC(=O)c2ccccc2)c1	720873	XLKJGWLSTZZMSK-JOCHJYFZSA-N	506.559	3.900	0	40	KHAB	
Cc1cccc(C)c1NC(=O)CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	922979	PQGRTNUYTXELKD-QHCPKHFHSA-N	563.742	3.677	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@@H](CC(C)C)C(=O)NC(C)(C)C)n2)cc1OC	6134994	LRATXHHHAVDXGD-NRFANRHFSA-N	526.613	3.859	0	40	KHAB	
CCN(C(=O)COC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2-c1ccccc1)[C@@H]1CCS(=O)(=O)C1	8685472	DXBIDAVDWAYEAX-JOCHJYFZSA-N	532.622	3.588	0	40	KHAB	
CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2c(F)cc(F)cc2s1	10068783	ZBRLASSYFLAUMQ-UHFFFAOYSA-N	508.616	3.958	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O	12886392	ABRWFMLENFYTRW-BVSLBCMMSA-N	515.651	3.562	0	40	KHAB	biogenic
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2C)cc1OC	17376725	KRZMJRDBPVTVEJ-ZBLYBZFDSA-N	551.665	3.873	0	40	KHAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ncc(Cl)cc4[nH]3)cc2)nc(C)n1	17968523	DCLMXVIZNXHKQF-UHFFFAOYSA-N	503.997	3.550	0	40	KHAB	
Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc12	22871655	YSRMZRPODJGUEK-SSEXGKCCSA-N	563.662	3.816	0	40	KHAB	
O=C(NCc1cccnc1)C(=Cc1cn(-c2ccccc2)nc1-c1ccco1)C(=O)NCc1cccnc1	27023823	KLHBBBSHCLYNTF-UHFFFAOYSA-N	504.550	3.939	0	40	KHAB	
COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1OC	30873506	WHTQSCKZUGFEDK-UHFFFAOYSA-N	525.465	3.667	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCN(Cc1ccccc1)C2	97963463	RJYBSYQGOJOTLZ-UHFFFAOYSA-N	569.705	3.756	0	40	KHAB	
Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1Cl	97987867	IQRFKRAYEJLSCD-UHFFFAOYSA-N	568.102	3.504	0	40	KHAB	
COc1ccccc1C(=O)NC(=S)Nc1c(I)cc(I)cc1C(=O)O	100008423	AHKNWZLMTJDNQE-UHFFFAOYSA-N	582.157	3.729	0	40	KHAB	
O=C1[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1	101091408	BMCKFOUFCLGLHJ-VDNWNZSNSA-N	520.305	3.899	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)[C@H]3[C@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccccc6)[C@H]45)[C@@H]3C2=O)c1	101175405	GHMPUMBMUZARQV-WWUWEVONSA-N	531.659	3.857	0	40	KHAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1cc(OC)c(OC)c(OC)c1	102099237	RVYDZFQHYLDZJH-IZLXSDGUSA-N	586.689	3.826	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)sc(C(=O)N(CC)CC)c1C	103093460	PDMVVYWDMUYXLC-INIZCTEOSA-N	549.671	3.563	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1	103135248	IKOKXRBCVYJQJB-UHFFFAOYSA-N	559.710	3.680	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccccc1F	140080399	ZSGZGKXCTKUONR-UHFFFAOYSA-N	541.026	3.531	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222550649	MUZKXQKSKAOQGO-HFZDXXHNSA-N	547.718	3.972	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	223025606	HDFUMGHNGLPJAJ-IBGZPJMESA-N	538.508	3.857	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223040125	QREUWTVHINUNNY-HHHXNRCGSA-N	537.682	3.893	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223279568	QIVDSGMKFSEEDS-GOSISDBHSA-N	527.609	3.984	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	223515721	SEBDYAWJNIWINX-NRFANRHFSA-N	511.619	3.883	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223733805	BAKIZWNCTGULLM-GOSISDBHSA-N	536.492	3.691	0	40	KHAB	
CCc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)cc1	224519915	ORRGPGALEBUMMM-SANMLTNESA-N	510.612	3.718	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224541014	FVGOQJMGUMFSSK-AREMUKBSSA-N	529.703	3.944	0	40	KHAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1	224565158	RSQRTMQWFIPXPV-UHFFFAOYSA-N	540.513	3.684	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	224613803	KRRCXPHBAUZVGD-AREMUKBSSA-N	567.708	3.885	0	40	KHAB	
Cc1ccc(CN(c2ccc(C(=O)NCc3cccc(CN4CCOCC4)c3)cc2)S(C)(=O)=O)cc1	224719574	SCRTXPGYSVKWDD-UHFFFAOYSA-N	507.656	3.723	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	225603383	DXADXWXCQZRIJW-VWLOTQADSA-N	528.074	3.801	0	40	KHAB	
S=C(NCc1ccc2c(c1)OCO2)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1	226011854	XPYUVNMMOWCLMS-UHFFFAOYSA-N	517.659	3.619	0	40	KHAB	
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCSc1nc(-c2ccccc2)n[nH]1	226026838	NNHYEXSUEMUQFG-UHFFFAOYSA-N	525.631	3.710	0	40	KHAB	
CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@]23C=C[C@@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@H]3C5	253505199	RQZDWSUDRWEDPG-RQJLMCMDSA-N	671.835	3.737	0	40	KHAB	biogenic,in-vitro
COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@@H](NC(C)=O)[C@@H](C)OC(C)(C)C)CC[C@H]3O[C@@H]21	257235903	HAASTOXCOHALSR-FBCMHIKGSA-N	502.652	3.869	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260782603	LBSURMVUWSQBFE-LJQANCHMSA-N	506.068	3.891	0	40	KHAB	
Cc1nnc(S/C(=C\c2cc(I)cc(I)c2O)C(=O)O)o1	408633454	YPIDGKXYFNBYNO-OQFOIZHKSA-N	530.081	3.511	0	40	KHAB	
CC(C)[C@@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21	408654076	JNFRZFCFUWEAPE-OFLKYYGKSA-N	527.448	3.899	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc(F)c(F)c1	408677423	CRRLWDMGSLUANO-UHFFFAOYSA-N	574.425	3.933	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)on2)C3=O)cc1	408690125	UBESWRPGGBJYDP-UHFFFAOYSA-N	505.483	3.536	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408934896	DGUGKVJZOGGKEY-NQDYMZAQSA-N	601.077	3.711	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1OC	409095002	GGSBLQKVVYTOTP-FYJGNVAPSA-N	514.556	3.711	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C3/C(=O)N(C)c4ccccc43)c2=O)=N1	409114249	GPOFIQZXKKFUAQ-COUQNMRISA-N	596.503	3.696	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	409168519	LXCNGVVLHQHBCY-SFDSGXKISA-N	623.731	3.945	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O	409249049	JBXPGEPSZMQZOB-FYJGNVAPSA-N	564.982	3.906	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(Br)cc1	409334744	IGYWMGUGYXJSQD-ZRELAVNMSA-N	543.439	3.578	0	40	KHAB	
CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(I)cc1	409361577	TXUNCKIIRTVHDX-UHFFFAOYSA-N	551.410	3.572	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(I)cc3)C2)cc1C	409370517	SBYQWUWKLOVYCF-HNNXBMFYSA-N	514.385	3.648	0	40	KHAB	
COc1ccc(Br)cc1NC(=O)[C@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)[C@@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)C(=O)O	409386152	LJFCRAUZIVGHCH-KAYWLYCHSA-N	718.462	3.800	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(Br)c3OCC(=O)OC(C)C)C2=O)o1	409402021	UWPXZKVFICLVTA-APSNUPSMSA-N	555.765	3.905	0	40	KHAB	
CC(=O)N1CCCN(c2ncccn2)CCN(C(=O)c2cnc(N3CCC(C)CC3)nc2C)Cc2ccccc21	643555265	XQLDMTKGNXDHLV-UHFFFAOYSA-N	542.688	3.717	0	40	KHAB	
CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)COc3ccc(F)cc3F)CCO2)C1=O	643556318	JAGFSUKPFHIPJE-HHHXNRCGSA-N	502.558	3.595	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCCC(c2ccccc2)c2ccccc2)NC(=O)c2ccccc2OCCN(C)C1=O	643578931	JYUHOBRSKKNKSI-KYJUHHDHSA-N	598.744	3.895	0	40	KHAB	
Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccc3Cl)c2cc(=O)n1CCN1CCOCC1	1413819	AYLMRFUCWAQCNS-UHFFFAOYSA-N	536.057	3.906	0	40	KHAB	
COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3cccc4nsnc34)cc2c1	6282542	RECLTZLTOHHCGV-UHFFFAOYSA-N	536.591	3.661	0	40	KHAB	
CCCCOC[C@H]1C[C@]2(C[C@@](C)(C(=O)CSc3nc(-c4ccccc4Cl)n[nH]3)OC2=O)C(=O)O1	6480786	KPBXLCZGZGNIOY-ILFDSTAHSA-N	507.996	3.611	0	40	KHAB	
CCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1cccs1	12482617	NCKJKQHQSLMHNI-SIBVEZHUSA-N	519.627	3.961	0	40	KHAB	
COc1ccc(OC)c(NC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)c1	13147688	PJWAWTHTTFOSHT-DEOSSOPVSA-N	519.529	3.847	0	40	KHAB	
Cc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)S(C)(=O)=O)cc1	14153296	BXKOECQQYXJZDC-LJQANCHMSA-N	501.630	3.897	0	40	KHAB	
C[C@@H]1CCc2c(sc3nc(COC(=O)[C@H]4CCCN4S(=O)(=O)c4ccc(Cl)cc4)[nH]c(=O)c23)C1	14359870	XJEOCPKKRIAVPM-CXAGYDPISA-N	522.048	3.659	0	40	KHAB	
CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cs/c(=N\c4ccccc4)n3CCCO)c2)CC1	16741689	IVZVKFDJJJFATK-RQZHXJHFSA-N	529.684	3.795	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C(C)=O)cc2)cc1OC	17376707	WYHFMKDJVTVEAV-FIPFOOKPSA-N	579.675	3.767	0	40	KHAB	
O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1	20616742	GRAFCPNFYVQZNQ-UHFFFAOYSA-N	503.521	3.779	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2ccc(C)cc2)c1	21577352	KWIMJPRBRYFHSJ-UHFFFAOYSA-N	516.623	3.871	0	40	KHAB	
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1ccc(CN2CCCC2)cc1	44871822	KOXNTKYJHBRAMJ-UHFFFAOYSA-N	521.639	3.565	0	40	KHAB	
O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F)Nc1cccc(Cl)c1	59671376	JUGYBRPXOJXLFH-DOTOQJQBSA-N	532.844	3.955	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccc(OCc4ccccc4)cc2)c2sc(=O)[nH]c2S[C@H]31	100922119	BBDDYYAZHPSNEG-NEWZCOGQSA-N	548.642	3.573	0	40	KHAB	
CCOc1cc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)cc(I)c1OC(C)=O	100924034	IEWVIGUXGBHMSZ-VIZOYTHASA-N	521.263	3.688	0	40	KHAB	
CCOc1ccc(NC(=O)CCNC(=O)c2nc(S(=O)(=O)Cc3ccccc3Cl)ncc2Cl)cc1	101435987	YQPQAGNBJVHJEG-UHFFFAOYSA-N	537.425	3.915	0	40	KHAB	
Cc1cccc(C)c1N1C(=O)[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)[C@@H]2C1=O	102000115	ONHOSMOWWQDRKT-RMDSEJHCSA-N	506.566	3.975	0	40	KHAB	
CCc1nn2c(nnc3c(=O)n(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc32)c1-c1ccc(Cl)cc1	102352860	WXIYNCXSAGVJKM-UHFFFAOYSA-N	534.960	3.732	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC	105497701	LGXPLXYFNODQAQ-BIWBSIMWSA-N	544.629	3.977	0	40	KHAB	
COC(=O)CC1CCN(C(=O)CCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)CC1	108451077	HHVOSSUQOOIBSU-VWLOTQADSA-N	609.720	3.857	0	40	KHAB	biogenic
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1Cl	112247633	JWQYTFMBIGFTFS-UHFFFAOYSA-N	564.085	3.967	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1	140044387	WXNSCBLUCUZKGK-UHFFFAOYSA-N	578.540	3.869	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1	140079226	VRGOMSACVFXOSC-UHFFFAOYSA-N	544.095	3.852	0	40	KHAB	
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)c2ccco2)CC1	150508437	HQUUDSOVUJLUAQ-UHFFFAOYSA-N	706.725	3.524	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	222544630	HXFMKSHLRVIEEA-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222669079	YOBLTSASKFUIIJ-FQEVSTJZSA-N	503.665	3.573	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	222876125	YUTJPWUTRZAHND-NDEPHWFRSA-N	551.709	3.971	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223166590	KNYWPKDDZRWZKV-NDEPHWFRSA-N	551.684	3.929	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223287341	SQFZCHCYDZMIOB-AREMUKBSSA-N	558.100	3.891	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223777626	LZSKPQIIMSYFIY-HXUWFJFHSA-N	557.644	3.592	0	40	KHAB	
COc1ccccc1OCCNC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	223830912	HQGNQHGEWPTOFG-UHFFFAOYSA-N	566.417	3.690	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	224134569	XOOJSMBHRDZGLL-SFHVURJKSA-N	568.534	3.946	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224322358	HBHXPGHRIIJUQC-SANMLTNESA-N	565.667	3.917	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224567740	BUIWYMJTTOCPEV-JOCHJYFZSA-N	508.084	3.994	0	40	KHAB	
Cc1ccc(OCCNC(=O)CCCN(c2ccc(I)cc2)S(C)(=O)=O)cc1C	224724085	CWOHZNAJPZTPBX-UHFFFAOYSA-N	530.428	3.649	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224829287	VXPKWBYEBKCSRP-SFHVURJKSA-N	507.603	3.597	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225119983	IORKPYARJOPTKL-QFIPXVFZSA-N	512.047	3.887	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	225402851	LLQLIFILYYCTED-RUZDIDTESA-N	525.671	3.948	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225601636	ZJNGILOQHHWGKK-WMZHIEFXSA-N	523.099	3.675	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c1	226006501	PQOLMDFMOGRWKP-UHFFFAOYSA-N	580.526	3.538	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1C	226065380	OMKUNAVYKHDOMQ-NDEPHWFRSA-N	565.692	3.557	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1OC	260754378	QLQGYPPYDFYFPJ-OAQYLSRUSA-N	571.671	3.980	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)S(=O)(=O)c2ccccc2)c1	408620680	QKOQIFSQLPAXIH-UHFFFAOYSA-N	523.655	3.865	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1	408649031	ZEBKLEJITTYDOH-ONGXBYRLSA-N	509.356	3.863	0	40	KHAB	
Cc1cc(NC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)no1	408670671	YFUFJGYRKDKUSX-NJTJDHLSSA-N	524.404	4.539	0	40	KHAB	
O=C(CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O)N1CCN(Cc2ccccc2)CC1	409198189	ZJJJKPFKIHSRBZ-MWKZZOCJSA-N	570.487	3.730	0	40	KHAB	
CCOc1ccc(NC(SCC(=O)Nc2ccc(Br)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409379975	DOYPXRVOOWPDPW-UHFFFAOYSA-N	547.431	3.894	0	40	KHAB	
O=C1NCCOCCCCC2(CCN(C(=O)Cn3ccc(C(F)(F)F)n3)CC2)COc2ccccc21	643563923	JXWZROYMEBTNRG-UHFFFAOYSA-N	508.541	3.520	0	40	KHAB	
COc1cccc(-c2ccc3c(c2)OCCC2(CCN(Cc4ccccc4F)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1	1548891122	XOQMVTCNOYENJF-NAKRPHOHSA-N	609.720	3.559	0	40	KHAB	
CCCc1cnc(Nc2ccnc(C3CCN(C(=O)[C@H]4CN(C(=O)OC(C)(C)C)CCO4)CC3)n2)s1	2037838557	NMFVZCQRFCLCNJ-LJQANCHMSA-N	516.668	3.971	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@@H](C)C2	1917169	UDZNQHUOFSQHNN-QRQCRPRQSA-N	526.611	3.852	0	40	KHAB	
COC(=O)c1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)sc2c1CCC2	2624336	ZCHDGJJFXNGNFL-UHFFFAOYSA-N	528.608	3.928	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1cccs1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N	6074702	ZYUICAPQHGKIAD-QGZVFWFLSA-N	506.053	3.838	0	40	KHAB	
CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(C)C)C(N)=O	6135121	HNBSJEKZWLTHIK-ZONZVBGPSA-N	582.742	3.858	0	40	KHAB	
O=C(OC[C@H]1O[C@@H](n2ncc(=S)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1	6143110	SZFMEFKXFONLHR-DDKRZIBASA-N	573.583	3.506	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cccc(C)c3[nH]c2=O)N2CCN(c3ccccc3F)CC2)cc1	6443731	OECAVTNGPNAEHW-NDEPHWFRSA-N	539.615	3.931	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1	6600117	JZNRBWGAQYSMEF-AREMUKBSSA-N	522.625	3.843	0	40	KHAB	
Cc1oc2c(C)c3oc(=O)c(CCC(=O)N4CCC(C(=O)NCCCC(=O)O)CC4)c(C)c3cc2c1C	13591447	CNKXSXREPNUCQU-UHFFFAOYSA-N	510.587	3.925	0	40	KHAB	
Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]2CCCN21	16010237	NSYREERHQFLSAZ-DDOIHHOZSA-N	500.780	3.842	0	40	KHAB	
CCOC(=O)C1=C(CSc2nc3ccccc3c(=O)n2-c2ccc(OC(F)F)cc2)NC(=O)N[C@@H]1C	16044346	MDZNJVBXQUOSPV-CYBMUJFWSA-N	516.526	3.598	0	40	KHAB	
C[C@H]1C[C@H](C(F)(F)F)n2nc(C(=O)OCC(=O)Nc3ccc(I)cc3)cc2N1	20569459	MBUMCVJZWWFOGJ-TVQRCGJNSA-N	508.238	3.591	0	40	KHAB	
CCc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1ccccc1	22303122	QQUPHDSBFAAQDD-IBGZPJMESA-N	500.642	3.725	0	40	KHAB	
C[N+](C)(C)C[C@H](CC(=O)O)OC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21	72131317	VHQRUEIROGCZGH-SFHVURJKSA-O	551.597	3.929	0	40	KHAB	in-vitro
CC[C@H](C)[C@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C	95628059	DASWEROEPLKSEI-SBJDHNNJSA-N	717.993	3.530	0	40	KHAB	in-man
CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)Oc2ccccc21	100090563	IWBGNCKZCYQNKZ-DEOSSOPVSA-N	529.640	3.660	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1cccc(OC)c1	100263816	MCBGOBDNVSMAAK-WWFXOLRUSA-N	542.613	3.658	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2[nH]c1=O	100377332	XJRRYXMWIXEYRO-DEOSSOPVSA-N	548.644	3.599	0	40	KHAB	
COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccccc2N(C(=O)[C@@H]2CCCO2)C1(C)C	164629313	VZKKJXGHUUZTOD-INIZCTEOSA-N	647.749	3.783	0	40	KHAB	
COCc1cccc(N2C(=O)C[C@H]([C@H]3C=C(C)[C@@H]4C(=O)N(c5cccc(COC)c5)C(=O)[C@@H]4C3)C2=O)c1	169294891	ZBWYVZCZEVKCGU-YLJDOISLSA-N	502.567	3.631	0	40	KHAB	
CCOC(=O)N1CCC(n2c(SCC(=O)Nc3cc(OC)cc(OC)c3)nc3ccsc3c2=O)CC1	206593161	GPWIXFAIDGPZNI-UHFFFAOYSA-N	532.644	3.999	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223173313	BPXFCBQHOSPXJF-XMMPIXPASA-N	517.692	3.964	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	223441802	OHMOVNOQTSDNDH-MHZLTWQESA-N	571.671	3.982	0	40	KHAB	
COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@@H](C(=O)NCCCO)c2ccccc2)cc1	223529919	WORMMLWRPGWTNU-MUUNZHRXSA-N	506.599	3.524	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223793985	LRMMABLJYHHUNQ-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224352152	PVJKVZGQOWXGJE-NDEPHWFRSA-N	567.683	3.961	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1)c1ccccc1F	224413823	BFUOYDBQRUJQBZ-UHFFFAOYSA-N	589.711	3.775	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224594459	QVRVAEJMRVOLDY-HHHXNRCGSA-N	567.708	3.636	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224718106	XHHABTQAPWHJDZ-GOSISDBHSA-N	513.582	3.723	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	224949741	WFWQSHHWEYBKIF-UHFFFAOYSA-N	544.095	3.626	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	225445575	BNGDDCMTKFVUDD-LJQANCHMSA-N	574.497	3.816	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225702245	SHIVUKPIXMSOCN-KRWDZBQOSA-N	542.471	3.544	0	40	KHAB	
Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@@]2(C)O4)no1	245230632	VNHKCEKJZJZVKW-BWVSMSPPSA-N	539.032	3.765	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260751250	BMOUNVNKVTZLFU-JOCHJYFZSA-N	529.703	3.944	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	260918351	GHPKRHWFEJEWDB-MOPGFXCFSA-N	509.619	3.843	0	40	KHAB	
C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)c1ccccc1	408597479	WWJVOIPTEVYIDR-DDVUFSRBSA-N	519.667	3.963	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccc(C)cc2)c1	408627347	ZKPWCARASBNEJW-QFIPXVFZSA-N	567.664	3.755	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2ccc(C)cc2)cc1Br	408715091	UDUVRZPMDSJPEK-UHFFFAOYSA-N	538.508	3.954	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	408862340	FHKKZHMBIJXUDH-RJFKIUDMSA-N	515.635	3.915	0	40	KHAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n21	408957172	SIXDGSYXKOWOIZ-IZBTWGKQSA-N	617.518	3.984	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OC(C)C)=C(C)N=2	409033569	LZYOAVJNMQXZLB-HTCWZNLXSA-N	564.660	3.527	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c2=O)=N1	409161386	ULODVRHBVCDAPJ-KMCFWPMWSA-N	663.793	3.996	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)Nc2cccc(Cl)c2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409388121	UHNKHWABOFSHIC-IZZNHLLZSA-N	643.985	3.682	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)c1	3277374	DVEVCVICCMNSFQ-UHFFFAOYSA-N	553.662	3.820	0	40	KHAB	
CCCC(=O)O[C@@]1(C(=O)COC(C)=O)CC[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	3872299	WYQPLTPSGFELIB-CWAVBQFMSA-N	508.558	3.520	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cc(OC)ccc2OC)cc1	6601389	DYMKNSQONXNIGE-DEOSSOPVSA-N	569.684	3.791	0	40	KHAB	
Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)cc1	12567286	HCCPBZXCBZYQFJ-QIYXJHPLSA-N	521.686	3.602	0	40	KHAB	
CC(C)[C@@H](c1nnnn1Cc1ccco1)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	13498811	JCNCXCJQTRAHQT-SANMLTNESA-N	527.585	3.722	0	40	KHAB	
COC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1	20455401	UCRUWQFFTWRXDM-UHFFFAOYSA-N	509.422	3.725	0	40	KHAB	
O=C(Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1)c1ccccc1I	20528883	APUPKKZYEIHWHW-UHFFFAOYSA-N	503.262	3.754	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(OC)cc4)[nH]c(=O)c32)cc1	40399857	MCIOSIGTXKHOGT-LJQANCHMSA-N	505.531	3.544	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(NS(C)(=O)=O)ccc3Cl)cc2)cc1	44901867	QKPITQFGOOMUOC-UHFFFAOYSA-N	509.993	3.773	0	40	KHAB	
CC[C@@H](c1nnnn1CCOC)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)ccc(C)c2[nH]c1=O	57642425	OWSGUMPEABWZBF-QFIPXVFZSA-N	504.591	3.660	0	40	KHAB	
Cc1ccc(OCC(=O)NC(=S)Nc2c(I)cc(I)cc2C(=O)O)cc1	100008930	OMOXZGOUSNHYEL-UHFFFAOYSA-N	596.184	3.794	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C3CCN(Cc4ccccc4)CC3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)o1	100277857	FYPNTCQGIUUMQK-ABYGYWHVSA-N	603.749	3.833	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1	100335476	JYFSQAHEXDLMEN-PDDLMNHVSA-N	570.650	3.858	0	40	KHAB	
CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(C)ccc21	100877183	CRZIYVRRBQUDQN-QPLCGJKRSA-N	515.657	3.880	0	40	KHAB	
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	102908627	HUKMGFJAQVDBPQ-UHFFFAOYSA-N	530.624	3.874	0	40	KHAB	
Cc1cc(C)cc(N(CCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1	103009359	DOZVJJIVVBLQKG-UHFFFAOYSA-N	550.102	3.549	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC	103881447	WFYNNMCMIBHXGO-NKYAOSOXSA-N	594.686	3.536	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	105498029	FRMXXUWCBNLUPQ-VVOOWDFBSA-N	557.466	3.886	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C)ccc3C)S(=O)(=O)N(C)C)cc2)c1	113491302	URNGONVNFMJNBB-UHFFFAOYSA-N	544.699	3.973	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cc(C)cc(C)c3)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	113633820	OVHDPNDCRZAPHJ-UHFFFAOYSA-N	555.722	3.649	0	40	KHAB	
CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1	116342130	AUIFRJWXYUNPPV-QFIPXVFZSA-N	515.529	3.798	0	40	KHAB	in-vitro
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](CC(=O)O)C[C@@]5(O)[C@@H]4CC[C@@H]3C2)O[C@@H](C)[C@@H]1O	118918277	KDOFJEYFCOARTO-OTAIPWCHSA-N	576.727	3.840	0	40	KHAB	
Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc2)S(C)(=O)=O)cc1	216281737	PKTGRAJNXUXDRY-UHFFFAOYSA-N	551.650	3.804	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222509738	YNQBZLYMZYQTDJ-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	222906092	BWFZIDBZSBJXLK-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	222939046	VBJZOAFEMQHOLX-RUZDIDTESA-N	501.693	3.916	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223645000	GQLYMNFKJZWTOT-JOCHJYFZSA-N	568.534	3.946	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	223743534	INGUKQQTAFNAKC-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(I)cc1	223764456	QCGYTIFMYKXVJW-CQSZACIVSA-N	500.764	3.877	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223848715	DPWBUTNIPRBYQU-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223909609	OLLBCVCKQYBDMX-INIZCTEOSA-N	636.350	3.763	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224931103	HCSQSAFMODFMRB-RUZDIDTESA-N	535.682	3.960	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224962447	YCTFJBLPJAXJFM-NRFANRHFSA-N	515.676	3.636	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225409866	MNZWCCUCBORBAH-LEWJYISDSA-N	517.692	3.917	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225631042	GJSPYNGUIMRKAZ-DEOSSOPVSA-N	532.037	3.631	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NC(C)C)c1	225658405	GSRQWIPFTAPFFU-NRFANRHFSA-N	601.697	3.989	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225663664	QXXDRJROIBHGPF-QGZVFWFLSA-N	514.475	3.949	0	40	KHAB	
C[C@@H]1CN(C(=S)S[C@H]2CC(=O)N(c3ccc(Br)cc3Br)C2=O)C[C@@H](C)O1	227003401	YIWMFZZHSQXAGI-RULNRJAQSA-N	522.284	3.971	0	40	KHAB	
Cc1cccc(S(=O)(=O)N2CCC[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)c1	257207470	BHXICUJUOLUKPV-RUZDIDTESA-N	507.052	3.747	0	40	KHAB	
CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)COc3ccccc3F)CC2)CC1	257246833	IWAGLJNPICBKRF-UHFFFAOYSA-N	518.029	3.710	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)c(C(=O)OCC)c1C	408544739	XKNNKRDMYKLHCV-UHFFFAOYSA-N	573.697	3.554	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1	408627775	PNAGHUSOFCHVPP-UHFFFAOYSA-N	509.628	3.904	0	40	KHAB	
COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccc(C)cc4)cc3)CC2=O)cc1	408639483	XVUOIMUZOFSGAM-JOCHJYFZSA-N	515.518	3.780	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1Br	408690571	VYHFVWAETCWOOZ-NZKJHGSESA-N	537.410	3.658	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC	408980153	DXBIISHJTBWNJG-CUJRCQHQSA-N	658.729	3.903	0	40	KHAB	
O=C(O)COc1c(Br)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1I	409013622	NADVDNSWFANVIR-RIYZIHGNSA-N	543.111	3.614	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(Br)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409106657	OOKZCXWHYZYUGZ-JGTYQCAFSA-N	586.508	3.589	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c2=O)=N1	409167383	ILIAGSRBLDBOHO-WYQLEPPDSA-N	578.694	3.875	0	40	KHAB	
COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O	409271904	DYONFTGTYLIPGT-RGVLZGJSSA-N	545.411	3.622	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)cc1OCC(=O)O	409385556	LHDJOMGKAVETJS-REZTVBANSA-N	540.344	3.927	0	40	KHAB	
CC(=O)NC1CCN(C(=O)C[C@@]2(COc3cc(C)c(Cl)c(C)c3)CN(Cc3ccccn3)CCO2)CC1	585283277	FAZPSGJVIVNMNN-NDEPHWFRSA-N	529.081	3.519	0	40	KHAB	
COc1ccc(CCNC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)c3ccccc32)cc1OC	1889269633	IBFTXIQQSOMMMX-UHFFFAOYSA-N	542.419	3.894	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)o1	903808	LCWMZVCLRUFNTE-CUBQBAPOSA-N	569.597	3.999	0	40	KHAB	
CC(=O)c1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	919522	FWARBDKHNUSRFH-UHFFFAOYSA-N	548.573	3.622	0	40	KHAB	
Cc1nn(C)cc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1	922715	IAWAXTKNOWKCCA-SANMLTNESA-N	503.582	3.836	0	40	KHAB	
COCCOC(=O)c1sc(NC(=O)CSc2nnc3sc4ccccc4n23)c(C(=O)OC)c1C	2106972	FNOHQQUPNYXXAX-UHFFFAOYSA-N	520.614	3.635	0	40	KHAB	
CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)C2(C(=O)OC3(CCCCC3)OC2=O)[C@@H]2c3ccccc3C=NN12	2230707	GCOAZBKRJLGGAY-DSITVLBTSA-N	548.592	3.870	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)ccc1Cl	3211009	FXYQHBBGYPJGSD-UHFFFAOYSA-N	529.065	3.880	0	40	KHAB	
COC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	5461764	HUFIUXDMYKUUQX-DNQXCXABSA-N	541.645	3.877	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1ccccc1	6488217	HZHULAXBXMRUPL-YMFQVDJJSA-N	513.413	3.569	0	40	KHAB	
CCCOc1c(OC)cccc1[C@H]1C(C(=O)OC)=C(C)N=c2s/c(=C/c3cc(Cl)c(O)c(OCC)c3)c(=O)n21	8452451	WXUMATBWDJWUBY-YJADQXIJSA-N	573.067	3.963	0	40	KHAB	
COc1ccc([C@H](C)NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	20011357	SSBNXUVCJHMXJL-SFHVURJKSA-N	520.648	3.922	0	40	KHAB	
Cc1ccc(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1C	32640194	RTQYOGJZJGRJJU-OALUTQOASA-N	508.463	3.779	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NC3CC3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	96222205	KKNKVJYOHLLBGB-LVXARBLLSA-N	523.630	3.578	0	40	KHAB	biogenic
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)c2cccc(Br)c2)C(C)C)c1	97976802	UFEYVGLDDXRKHO-QFIPXVFZSA-N	553.475	3.660	0	40	KHAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CCc2cc(OC)c(OC)c(OC)c2)CC1	97982590	DRDBTCZGSXVLFM-UHFFFAOYSA-N	574.744	3.600	0	40	KHAB	
O=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4cc(C(=O)O)cc(C(=O)O)c4)C5=O)cc3C2=O)c1	97994389	IZHVGCNRRUDEHY-UHFFFAOYSA-N	636.481	3.873	0	40	KHAB	
Cc1cc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)c2)no1	102905162	KUZPGRDCQUYKCE-UHFFFAOYSA-N	530.990	3.616	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1c3ccccc3C=CN1[C@@H]2C(=O)c1ccc(OC(C)=O)cc1	103537353	IWTMICZIXKDPOQ-NFGXINMFSA-N	536.540	3.797	0	40	KHAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)Oc2ccc(Cl)cc21	139706287	UNFGNQLKSOJKTQ-NRFANRHFSA-N	556.449	3.960	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	163662557	NUVUYHFVKFRAFL-VVNKCDPRSA-N	692.528	3.744	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4)CCN3S(=O)(=O)c3ccccc3)cc2)cc1C	197830042	XABGOJWKODLADK-PMERELPUSA-N	668.819	3.807	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4ccc(F)cc4)S(C)(=O)=O)cc3)cc2)n1	215975688	OIPQGJWHJREERD-UHFFFAOYSA-N	569.640	3.943	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223214713	DCDHUKJYZWTUCX-RUZDIDTESA-N	571.671	3.900	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223299734	ZCAQGHKHJTUEJU-SANMLTNESA-N	557.116	3.729	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224025740	YCBCLPOIRYJIQS-VWLOTQADSA-N	517.692	3.820	0	40	KHAB	
CSc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C(=O)N1CCCCCC1	224318755	GOBKMRFQIIOMPK-UHFFFAOYSA-N	581.782	3.567	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224560484	ZYJYFLXVYVDYFG-SANMLTNESA-N	529.703	3.962	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(OC)c1	224743635	WGRRTDVNJBYBAO-SFHVURJKSA-N	596.544	3.708	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224750181	COGHQBRPMVEHTK-IBGZPJMESA-N	565.534	3.538	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224793635	GNIHAZFICDDJDW-FQEVSTJZSA-N	540.469	3.718	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	225045311	HDYOZKIOHOPICG-QHCPKHFHSA-N	537.682	3.877	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225175177	QYDWSKVQDHGMJZ-OAQYLSRUSA-N	524.083	3.757	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225265004	XGHSTPLNOVZNDE-NRFANRHFSA-N	528.046	3.587	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	260754633	BQLPCYWMODNSRU-OAQYLSRUSA-N	515.676	3.636	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260766446	GUEIYGGLGYFVQM-LJQANCHMSA-N	506.068	3.891	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](CC)C(=O)NC1CCCC1)S(C)(=O)=O	260811501	SKGXCPHOSJRVQQ-HSZRJFAPSA-N	515.676	3.718	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260904898	FFLQTUDBQBMPTD-BWKNWUBXSA-N	575.728	3.735	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	261006547	SRASIKWDHBMHKS-MSOLQXFVSA-N	554.507	3.556	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(OC)cc3)n2CC)cc1	408595348	IEGYBLWFKSWADZ-INIZCTEOSA-N	511.604	3.705	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	408614411	BXVWDXDXPDJAQQ-UHFFFAOYSA-N	509.628	3.904	0	40	KHAB	
CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccccc2)cc1	408630244	QDDPCQZHZRFSLN-QHCPKHFHSA-N	521.639	3.992	0	40	KHAB	
Cc1c(Br)ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C	408683138	HNHSZOFYRVHKKW-ILQNBUCISA-N	551.437	3.966	0	40	KHAB	
Cc1c(Br)ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)c1C	408684154	JOOWZPRISXDRNH-MRXNPFEDSA-N	515.360	3.636	0	40	KHAB	
O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1C(F)(F)F	408687778	PINMEPWBMBWAQD-AVDACDSBSA-N	512.484	3.606	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408768693	JTZWCWLXZFVPEW-QJWUKVPRSA-N	633.517	3.604	0	40	KHAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OCC	408946695	PKUIVBVPIXRBCD-RWTNITNYSA-N	543.041	3.868	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	409017679	GMTJVWKJOPEJAH-XJAMQDAASA-N	621.893	3.686	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2=O)=N1	409164061	BZNJRGRWWLEGRP-QYJHSCKRSA-N	617.731	3.687	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)ccc3OCC(=O)O)C2=O)c1	409165811	AHVPLQWCNCWIRS-RQZCQDPDSA-N	505.346	3.896	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409175060	YWQCUVZAUNQROX-UHFFFAOYSA-N	619.481	3.560	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)[C@H](OC(=O)c1cccc(C)c1)[C@H](OC(=O)c1cccc(C)c1)C(=O)O	409378277	OLQVKTCEFGYOFG-PKTZIBPZSA-N	519.506	3.564	0	40	KHAB	
O=C(COc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1Br)N1CCOCC1	409381163	DJBKRLWLMDZNSP-UYRXBGFRSA-N	503.374	3.928	0	40	KHAB	
COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O	604406175	XSYKCIHESZSDAM-HXUWFJFHSA-N	505.527	3.570	0	40	KHAB	biogenic
CCCN1CCCCCOc2ccc(C(=O)N3CCN(S(C)(=O)=O)CC3)cc2Cc2cccc(c2)C1	643580293	UDRCXLZQLCHZOZ-UHFFFAOYSA-N	513.704	3.770	0	40	KHAB	
COc1cc(-c2nc3s/c(=C\c4ccc(-c5ccc(C(C)=O)cc5)o4)c(=O)n3n2)cc(OC)c1OC	2384407	HDJQXNPOSHQLLC-XKZIYDEJSA-N	503.536	3.854	0	40	KHAB	
Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)c(C)c2c1OC(C)(C)CC2	8660389	FOBDSZYESKTHJZ-QFIPXVFZSA-N	574.700	3.678	0	40	KHAB	
O=C(COc1ccccc1)NCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1-c1ccc(F)cc1	9404214	AKLHXQGPSJLSJZ-UHFFFAOYSA-N	509.538	3.972	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(=O)NC3CCCC3)c2N)[C@@H](C)C(=O)NCc2ccccc2)c1	12472480	ITNMVYAZBCWERS-KRWDZBQOSA-N	521.643	3.758	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@@H](c3cc4cc(C)ccc4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)c1	19941354	AGWXLFKXUNJFTP-KCWPFWIISA-N	513.646	3.530	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	35363900	IRFOMQVEONEZJC-YRIIQKNPSA-N	506.562	3.653	0	40	KHAB	biogenic
COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc4c(cc32)OCO4)cc1OC	49421468	UQGYPRIFDIMGRQ-UHFFFAOYSA-N	504.470	3.756	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(Br)c2)CC1	59647190	FBRSIBKQXARKGA-UHFFFAOYSA-N	553.475	3.763	0	40	KHAB	
O=C(C[S@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)OCO2	100294476	ZZFSXJHOJJWTPR-LDLOPFEMSA-N	567.586	3.603	0	40	KHAB	
Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1S(=O)(=O)N1CCCCC1	102955361	WUPRLSRQIPARPM-UHFFFAOYSA-N	576.524	3.750	0	40	KHAB	
COc1cccc(N2C(=O)[C@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)c1	103516338	INFMZOKDRQGTML-HGPRPZRGSA-N	526.980	3.998	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	215959493	ZQDFUSSLXOFSSR-UHFFFAOYSA-N	589.692	3.574	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222508305	OHWKWGNUFLIRAP-SANMLTNESA-N	525.646	3.595	0	40	KHAB	
CCOCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223011973	YPPDUSYTALNJPH-GDLZYMKVSA-N	565.736	3.631	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223345413	DIAJXJYCUYCDBW-IBGZPJMESA-N	530.474	3.630	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	223464187	SMGIZJNCEUCTKJ-JOCHJYFZSA-N	547.718	3.974	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223672513	HIUGTADPVOQMFT-HSZRJFAPSA-N	533.691	3.502	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223806090	XNPWLASJYZIWKV-HSZRJFAPSA-N	523.099	3.677	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223852012	SUBGYQGUIFKIGL-QGZVFWFLSA-N	514.475	3.930	0	40	KHAB	
Cc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1C	223859509	LCBSORMHQZEITB-UHFFFAOYSA-N	514.575	3.604	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224046483	WGGNSTVMVQBPKV-JOCHJYFZSA-N	508.084	3.872	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224214382	UFKPXEWSAOGSBU-XMMPIXPASA-N	545.702	3.644	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224457799	YYGUBETYWWWBJS-LJQANCHMSA-N	530.474	3.712	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	224557735	APWWBSSFYPVVSN-AREMUKBSSA-N	523.655	3.834	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	224587649	ZTMJBHRPOHBLIK-HSZRJFAPSA-N	524.083	3.838	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224753893	HVLIYEDBDJFCGC-OAQYLSRUSA-N	556.498	3.934	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224756691	NDOWEGCNPJBYMP-HHHXNRCGSA-N	554.688	3.603	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224791883	GHHJGGYJQWWLRD-INIZCTEOSA-N	544.899	3.812	0	40	KHAB	
COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)c1	224907951	DEOLOBBCWVKKII-GOSISDBHSA-N	514.600	3.794	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224994206	GIDXLCAQRFVIHZ-JOCHJYFZSA-N	557.713	3.870	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	225012587	KNWHEJHBEOWKDN-QFIPXVFZSA-N	553.681	3.843	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225142341	LVEQFZSQSHNNPQ-IBGZPJMESA-N	553.100	3.958	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225212377	FYHZQFINLQKVCA-DEOSSOPVSA-N	550.672	3.834	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225439874	XBZWXPYINHWZID-QZTJIDSGSA-N	512.047	3.620	0	40	KHAB	
CCc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225592526	VUBWFUOOAZXEFO-FQEVSTJZSA-N	505.656	3.876	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@H]3C2=O)cc1	247960626	VKCGAKGSUZPTSS-RZDWVWPCSA-N	554.006	3.947	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCc1ccco1)Cc1ccccc1	260722304	NKGBFELJCHESFW-GDLZYMKVSA-N	559.688	3.998	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260904828	FEKIYRFRWUIUOX-YADHBBJMSA-N	545.702	3.644	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	260929936	HMSQTURBQUKUFY-QPPBQGQZSA-N	517.692	3.800	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(OC)c1	260982632	LPKCWVCBYHUIIB-GOSISDBHSA-N	552.093	3.599	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	261122044	ZKDUCFJQFVNYBC-MOPGFXCFSA-N	568.534	3.946	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(C/C=C/c4ccccc4)CC3)C2)cc1C	408593448	NRGZAYWWHDHFAZ-XIHLAWMYSA-N	511.688	3.652	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409089379	JASWYLLAANOVOC-YOKWNPFVSA-N	557.466	3.968	0	40	KHAB	
CCOC(=O)[C@@H](C)Oc1c(I)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1I	409402570	WVCXBLHGHOJZBD-WIWNTQSISA-N	694.216	3.699	0	40	KHAB	
O=C(c1cc(COc2ccc(F)cc2)on1)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1	643554530	BXDVREKXWNCHOY-MUUNZHRXSA-N	523.561	3.526	0	40	KHAB	
CCOc1cccc2c1OCCOCCN(C(=O)c1ccc(OC)c(CN(C)C)c1)C[C@@H]1CCCN1C2	643588764	IRHKYKNAMDIYGP-VWLOTQADSA-N	511.663	3.671	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(Cc2ccc(F)cc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1	927854	OHQTUJKWGMVZQR-UHFFFAOYSA-N	514.561	3.922	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1	6196704	ZVYUQGXTXVSTKR-UHFFFAOYSA-N	550.589	3.818	0	40	KHAB	
CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1	6511794	SDAAQQLFKPRPMV-SANMLTNESA-N	539.656	3.741	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)sc2c1CCN(CC)C2	11726314	YNOONCIIKFWUPP-QGZVFWFLSA-N	519.689	3.976	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(C)o2)cc1	12472810	SQEOQIZYANEXRU-JOCHJYFZSA-N	503.584	3.739	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1	12479830	TWQMEAGCVBWJLY-NEKDWFFYSA-N	513.598	3.505	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c2)C[C@@H](C)O1	12560889	OYWSXGLKXBQTRJ-CALCHBBNSA-N	527.565	3.592	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1	12701968	URGVFQKCGUUELR-AOYPEHQESA-N	520.609	3.595	0	40	KHAB	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	13134922	NSQLCMDGKCKRND-UHFFFAOYSA-N	513.538	3.849	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O	13495185	JLNREFRZGXGCQF-DEOSSOPVSA-N	518.618	3.857	0	40	KHAB	
COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c(F)c1F	14276684	IFMVMJGRRVQIIP-UHFFFAOYSA-N	512.529	3.683	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)c1	15971955	OFGAUJZCTPUCFP-YTEUAAESSA-N	506.562	3.653	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)COc1ccc(Cl)cc1Br	19932864	WFRITXCITCYTRZ-UHFFFAOYSA-N	503.802	3.913	0	40	KHAB	
Cc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1	19940583	DRGXVVMYFYDJNJ-MHZLTWQESA-N	509.589	3.922	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]2)cc1	33356656	OADCNVDWULIIKA-UHFFFAOYSA-N	529.640	3.808	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2)c(C)c1	59838692	MAYZBWHTXVQBCI-DEOSSOPVSA-N	547.743	3.504	0	40	KHAB	
CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)cc1	97993281	YUYUVRFPQKSOBS-UHFFFAOYSA-N	551.716	3.964	0	40	KHAB	
COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1	101200003	ILUQVSSPLZCOND-QUMGSSFMSA-N	509.518	3.578	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3cc(-c4ccc(OC)cc4)sc3c2=O)cc1	102886621	YYHMWFRKEHFOOM-UHFFFAOYSA-N	526.640	3.803	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccc(OC)cc4OC)cc3)CC2)cc1	105353004	VIHKBEIKABKZJC-UHFFFAOYSA-N	534.638	3.802	0	40	KHAB	
O=C(COC(=O)c1ccc(N2C(=O)C[C@H](SC(=S)N3CCN(Cc4ccccc4)CC3)C2=O)cc1)c1ccc2c(c1)OCO2	150483969	XOKIKAPLAWHVFZ-NDEPHWFRSA-N	631.732	3.923	0	40	KHAB	
CS(=O)(=O)n1nc(NCc2cccc(Br)c2)nc1NCc1cccc(Br)c1	199418487	CIOZQDMBQAIPJL-UHFFFAOYSA-N	515.231	3.835	0	40	KHAB	
COc1cc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc(OC)c1OC	222551198	DSDIFALQOBPJAM-JOCHJYFZSA-N	512.628	3.925	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222584521	AUJDJLXNJZTDSJ-NDEPHWFRSA-N	547.652	3.986	0	40	KHAB	
COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1N1C(=O)CCC1=O	222694331	NSAXJJOOCYOBMS-UHFFFAOYSA-N	503.429	3.867	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223160671	WHBLYYYCIYXSND-AREMUKBSSA-N	543.636	3.815	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223217313	ODNFTXAZNYCKDG-JOCHJYFZSA-N	508.084	3.991	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223221039	FPVZEHDFIKNOFM-ZWKOTPCHSA-N	584.533	3.564	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223297388	NKKQDQPDGBBAMG-IBGZPJMESA-N	500.448	3.621	0	40	KHAB	
COc1ccc(N(CC(=O)NCCOc2ccccc2OC)S(=O)(=O)c2ccccc2)cc1Cl	223520381	SWXWZMOXVOKTKX-UHFFFAOYSA-N	504.992	3.748	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223528697	DIHVPXBMNCQEOL-AREMUKBSSA-N	601.567	3.838	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224148203	DOVRVZKXQPZPJQ-SANMLTNESA-N	547.677	3.696	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224214099	GBUHVGZPWGPRFW-XMMPIXPASA-N	545.702	3.644	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	224577944	GGYCNYXRSBWERV-RUZDIDTESA-N	515.676	3.636	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224775685	NLGNJZNOSHIDJA-GOSISDBHSA-N	550.077	3.701	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224789432	YVZWVPFALMRVSW-INIZCTEOSA-N	544.899	3.812	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224991183	PCVUMGHRAFOAMV-FQEVSTJZSA-N	503.640	3.500	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225065710	GOKJLDURXYDCCY-RTBURBONSA-N	538.508	3.856	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225222140	UEBFYCVYTKDLRO-GOSISDBHSA-N	571.513	3.535	0	40	KHAB	
CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NC[C@@H]1COc3ccccc3O1)O2	225268542	FKSIILAWCSAKOG-IBVKSMDESA-N	522.623	3.897	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225435000	XHCTVHPYBNHLPA-AZUAARDMSA-N	508.084	3.789	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	225579715	JBQYVSKUZBRXOH-MHZLTWQESA-N	521.683	3.764	0	40	KHAB	
CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccccc3C)C(=O)[C@@H]21	245232482	VYXWNPGKYXPJNL-BSCSFOQCSA-N	526.589	3.744	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260741638	AZCGXWFRECPYHD-GOSISDBHSA-N	524.083	3.755	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260750973	AVTQZKVECVNLSZ-JOCHJYFZSA-N	529.703	3.944	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)cc1	260774658	XZJOINXZTPCGPF-JOCHJYFZSA-N	553.681	3.841	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	260887922	CSDPQAUNIDWJAJ-GGAORHGYSA-N	517.692	3.616	0	40	KHAB	
Cc1cc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)ccc1Br	260952304	KASYIHJVGLZPBP-GOSISDBHSA-N	538.508	3.856	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	408619892	OGWVQXPFSHBDEJ-JOCHJYFZSA-N	507.612	3.738	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	408863183	QANYQGTUXUAICR-DIXABZHVSA-N	622.625	3.693	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1	408926363	MYYJSXOEPROXBL-FBHQFGEZSA-N	513.015	3.859	0	40	KHAB	
O=C(Cn1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)c2ccccc21)N1CCOCC1	408962802	VFNCFFRJZCXJTG-MTJSOVHGSA-N	513.381	3.900	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC	408979082	BRWGGBWMWFPKQH-LOVSVEMNSA-N	658.729	3.903	0	40	KHAB	
COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(O)c(I)c1	409056712	IASTXHYECFSLOJ-DHDCSXOGSA-N	528.755	3.798	0	40	KHAB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC	409168975	OJDOIKRKTMGUAX-QGMBQPNBSA-N	553.362	3.824	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21)Nc1cccc(C(=O)O)c1	409197726	NJSNXEIFMWXNJK-FPAXGFGJSA-N	531.362	3.722	0	40	KHAB	
CCCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O	409237894	KFNLUGBESKUCLY-LICLKQGHSA-N	553.328	3.759	0	40	KHAB	
CCN1CCN(C(=S)c2ccc(OCC(=O)Nc3ccc(Br)cc3F)c(OC)c2)CC1	409260975	ZEHGSOKKLXFLJJ-UHFFFAOYSA-N	510.429	3.927	0	40	KHAB	
CCc1nccn1CCCOc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)ccc1OC	585281723	QFIFNICOXYLQRM-XCZPVHLTSA-N	530.065	3.953	0	40	KHAB	
O=C(c1ccc2nn[nH]c2c1)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1	643574223	JRXOSFMQYYKFJO-UHFFFAOYSA-N	539.640	3.918	0	40	KHAB	
CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1	1529054945	VMEDCJXMGMDWCA-PKEPAAAHSA-N	909.120	3.935	0	40	KHAB	
Cc1ccccc1[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	1341886	MDDHLPDABKOXDQ-MNNSJKJDSA-N	541.608	3.534	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(C)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O	1374795	LZBUPRJXTXVBKO-XMMPIXPASA-N	504.591	3.548	0	40	KHAB	
O=C(CSc1ncccc1C(=O)OCC(=O)N[C@H]1CCCc2ccccc21)Nc1ccc2c(c1)OCO2	2652014	GYFOEPZNJHVQDD-NRFANRHFSA-N	519.579	3.892	0	40	KHAB	
CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2Cc2ccco2)cc1	6073747	CABRACDWRJMZJJ-UHFFFAOYSA-N	525.612	3.891	0	40	KHAB	
COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1	6176892	RONJSAIECAMGIH-HHHXNRCGSA-N	543.578	3.761	0	40	KHAB	
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc1	12568258	ISCBQQASEVKLOI-UHFFFAOYSA-N	509.946	3.800	0	40	KHAB	
CCOC(=O)C1=C(C)NC(=O)N(CC(=O)Nc2sc(C(C)=O)cc2C(=O)OCC)[C@H]1c1ccccc1	12644670	VZFOCPOKYYOHAM-NRFANRHFSA-N	513.572	3.670	0	40	KHAB	
CCCOc1ccc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2N2CCOCC2)cc1OC	13148836	HWXWLJMZVBDNIV-UHFFFAOYSA-N	505.637	3.603	0	40	KHAB	
CN(c1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)S(=O)(=O)c1ccccc1	19937873	JGRIKVXWVPEPGZ-DHZHZOJOSA-N	505.640	3.748	0	40	KHAB	
COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(OC)c(OC)c3)cc2)c1	20021006	YGXPDIYEYLDNKT-KRWDZBQOSA-N	500.573	3.769	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c1	20060895	CHHDLFOFEFOGGV-UHFFFAOYSA-N	501.630	3.817	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2ccccc2F)CC1	20080368	JLDCHMFUTXEMER-DEOSSOPVSA-N	505.598	3.719	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1	22232301	LZRVUWRNKFBCND-UHFFFAOYSA-N	502.976	3.730	0	40	KHAB	
Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)ccc1N1CCCC1=O	30864769	BBICQVYRAUZUAY-UHFFFAOYSA-N	503.577	3.863	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1	70705240	COQOVWCOLFFINH-SODQHWRNSA-N	554.990	3.914	0	40	KHAB	biogenic
COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]32)cc1	98045997	YAPLCPJIZWPFGF-URORMMCBSA-N	540.555	3.814	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1OC	100309276	BOFIBWSOUFWDLG-XMMPIXPASA-N	563.611	3.685	0	40	KHAB	
COc1ccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)N[C@@H]3CCCC[C@H]3C)cc2)cc1	100407849	DLYFREIJEXJINX-FQRUVTKNSA-N	575.709	3.975	0	40	KHAB	
COc1cc(NC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)cc(OC)c1OC	101531373	HIFBMMBNCXWVQI-UHFFFAOYSA-N	531.544	3.829	0	40	KHAB	
CCOc1ccc2nc(NC(=O)COC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)sc2c1	102778340	GEAMMONZTVEIPT-SFHVURJKSA-N	524.020	3.683	0	40	KHAB	
O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	103090508	KHTOFRFIVPZDRH-UHFFFAOYSA-N	544.055	3.826	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3csc(CC(=O)Nc4ccccc4C)n3)n2N)c1	103104320	KQGMSGUFFSRUHT-UHFFFAOYSA-N	571.754	3.928	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	111460961	ZMVDKVWZTLMJPB-ZYDFGXJWSA-N	603.491	3.595	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222818374	AZUICSMRDAQWTJ-QFIPXVFZSA-N	554.507	3.556	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	222942752	UZPRBYNVCIXNIV-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	223005510	AZGFXHDDUPPJAQ-GOSISDBHSA-N	546.487	3.922	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223053233	VVTLNNXUHNXTFW-NRFANRHFSA-N	517.692	3.882	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223173170	NFAUHQCZXPDXNX-JOCHJYFZSA-N	517.692	3.964	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223187645	QDGBQGPCRHQMHU-ZWKOTPCHSA-N	571.513	3.533	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1	223525184	JMVQHBSNLYIUSK-UUWRZZSWSA-N	648.826	3.631	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223689105	DCBLYKXIKAFNIW-QHCPKHFHSA-N	501.693	3.834	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223873588	MVONMNAWDRHIJR-KRWDZBQOSA-N	572.511	3.864	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223991875	BLRDJHNJFWIXNT-MHZLTWQESA-N	521.683	3.927	0	40	KHAB	
Cc1cc(C)cc(OCCNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c1	224075298	JEVKFQCJQBPWEY-UHFFFAOYSA-N	507.656	3.619	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)cc1	224204919	OLSZSUSUTPNZLL-UHFFFAOYSA-N	620.071	4.000	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224691857	QYGJZZUHACTONB-IBGZPJMESA-N	521.630	3.987	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	225036208	IXRDIVSKYZXDAQ-QFIPXVFZSA-N	517.692	3.802	0	40	KHAB	
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c(C)n1CCCN1CCOCC1	225391275	CNONPMQVTJESPI-KAYWLYCHSA-N	568.769	3.771	0	40	KHAB	
CS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1	225406344	LOYPGGSDYCBLLO-ZEQRLZLVSA-N	504.641	3.875	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	225461423	LUPPFACBKYOTQH-MRXNPFEDSA-N	500.448	3.701	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225536969	KURJPWWGHXMRPD-NFBKMPQASA-N	533.691	3.500	0	40	KHAB	
CCn1nc(C(C)C)cc1C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257266477	MDEIIUHWWLCOBB-CPJSRVTESA-N	560.537	3.863	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260763122	GKUGPMRNNSWHIT-GOSISDBHSA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	260985986	OXLCJYSXJMKBFK-URXFXBBRSA-N	517.692	3.800	0	40	KHAB	
COc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3C)cc2)C1	408581367	SOLJJYZWHXORKI-QFIPXVFZSA-N	501.583	3.999	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccc(-c5ccc(C(=O)OC)cc5)o4)c(=O)n32)cc1OCC	408949934	SYXBRUBTBFASQM-APDQFWHYSA-N	588.638	3.862	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409023519	GJQVLMULOJIQHD-QBRMMJICSA-N	606.660	3.655	0	40	KHAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	409265841	UNEWXJDJQIQTER-UHFFFAOYSA-N	534.059	3.959	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccco1)c1ccc(Cl)cc1	409388276	TXFDFWYXELHICQ-MOPGFXCFSA-N	506.294	3.738	0	40	KHAB	
CCOc1c(I)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1I	409400598	PSXAGPIKHHILRQ-ZSOIEALJSA-N	622.153	3.767	0	40	KHAB	
CCCn1cc(Cl)c(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCN(CC)C3=O)C2)n1	643555979	FPJNAYGCENYJCX-AREMUKBSSA-N	503.043	3.812	0	40	KHAB	
CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCCc3cn[nH]c3)Cc3ccccc31)N2Cc1ccncc1	643567497	IBZXMGBMAKPBMZ-SXOMAYOGSA-N	500.647	3.946	0	40	KHAB	
CC(=O)OC(C)(C)CCC(=O)[C@@](C)(O)[C@@H]1[C@@H](O)C[C@]2(C)[C@H]3CC=C4[C@H](C[C@@H](O)[C@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C	1076500043	LKYNAQSYQLFTCM-QSODVKEKSA-N	562.744	3.515	0	40	KHAB	
COc1cccc(-c2ccc3c(c2)OCCC2(CCN(C(=O)Nc4ccc(F)cc4F)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1	1548890537	RWBDYQFEOHZOME-KCWPFWIISA-N	656.708	3.730	0	40	KHAB	
COC(=O)c1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O	885206	SFCIUSGEJVSTJR-UHFFFAOYSA-N	522.671	3.853	0	40	KHAB	
COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O	918899	UVCMYPSOBOMTLP-UHFFFAOYSA-N	552.605	3.732	0	40	KHAB	
COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@H]1c1cccc(Cl)c1	2252877	QGEJPTXXFKOFQK-JOCHJYFZSA-N	510.974	3.938	0	40	KHAB	
COc1ccccc1-n1c(=O)c2c(n3c(SCC(N)=O)nnc13)-c1ccccc1CC21CCCCC1	2277809	RHOQIAVVSFNVOM-UHFFFAOYSA-N	501.612	3.891	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC(C)(C)C)c1ccc2ncccc2c1	6075028	JTQGYEBIFFYDFG-QFIPXVFZSA-N	532.626	3.684	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1ccc(OC)cc1)C(=O)c1snc(C(N)=O)c1N	6462067	WRRGRVRPICBSOE-JOCHJYFZSA-N	539.658	3.530	0	40	KHAB	
COC(=O)c1ccc([C@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)[C@@H]2COc3ccccc3O2)cc1	6904124	JCZSLVXYYHCSJX-MSLLRLGPSA-N	536.625	3.811	0	40	KHAB	
CN(C(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1)[C@@H]1CCS(=O)(=O)C1	12530145	MAZBHCZIZKWAJL-CQSZACIVSA-N	500.627	3.751	0	40	KHAB	
COc1ccc(OC)c(N2C(SCc3ccc(Br)cc3F)=N[C@H]3CS(=O)(=O)C[C@H]32)c1	32640901	MFRYANYCTYHQSB-FUHWJXTLSA-N	515.426	3.880	0	40	KHAB	
CC(C)NC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2C(F)(F)F)c1=O	35377678	CSIVEAOAMCQNKS-UHFFFAOYSA-N	504.509	3.516	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1	59837620	ANVAXUOENIKNJC-UHFFFAOYSA-N	570.520	3.751	0	40	KHAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)cc1OC	97946263	PKYGDLHQEFGOFW-YRSDHNRQSA-N	594.686	3.776	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	100335794	WGQMPTPEYMJDLL-NGQVCNFZSA-N	573.650	3.522	0	40	KHAB	
CC(C)Cn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	103125088	DTDBLPQUOOZSKH-UHFFFAOYSA-N	581.667	3.954	0	40	KHAB	
O=C1[C@@H]2[C@H]3[C@@H]4[C@H]5[C@@H]6[C@H]3C[C@@]2(S(=O)(=O)c2ccccc2)[C@@H]6C[C@@H]5[C@@H](CCS(=O)(=O)c2ccccc2)[C@@H]14	104290855	BDGOYPZTCYTJMT-XTWUVGRNSA-N	508.661	3.656	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	222511865	JBYBLAITYWZUHY-VWLOTQADSA-N	546.064	3.940	0	40	KHAB	
C[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccc2c(c1)OCCO2	222699032	HRVVEYWHJPASOC-FYSMJZIKSA-N	514.987	3.945	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222745625	VUYINLIBZQHJMG-HXUWFJFHSA-N	540.469	3.860	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	222964993	PULGYFYAGLQRRK-IBGZPJMESA-N	515.582	3.714	0	40	KHAB	
O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)c1	223161520	IRQIQSDDKQUZRJ-GOTSBHOMSA-N	513.019	3.998	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223258492	GVTXXVCKVCUVIQ-HXUWFJFHSA-N	514.475	3.930	0	40	KHAB	
CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223443802	OWQFGTVWQSJBTF-GDLZYMKVSA-N	569.699	3.900	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223468055	MYGGTSYSIAIOHV-MHZLTWQESA-N	539.673	3.985	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224005678	GIGLJRDCDKMEEO-AREMUKBSSA-N	543.636	3.897	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224218439	OUBDGPNLCHICDL-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1	224840898	IDNKBKLHHXJUEP-FQEVSTJZSA-N	503.640	3.621	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2	225167204	WFBXNTVSBLXAAV-IBGZPJMESA-N	547.649	3.577	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225211644	IOZALZFGKJYCSK-QHCPKHFHSA-N	522.067	3.642	0	40	KHAB	
COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COC)c(Cl)c1	225238585	MYSOWBRKSJUTMW-DHIUTWEWSA-N	500.024	3.945	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225372829	LCBUYHMZKXCYRH-QFIPXVFZSA-N	543.608	3.814	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	225542692	YJQKKCATSGREOD-HHHXNRCGSA-N	521.683	3.927	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225565642	WLPITOGRJXYZJK-OAHLLOKOSA-N	518.438	3.840	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc2O1	226041470	AHZCBNVYRBCTMP-AREMUKBSSA-N	536.650	3.812	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260816169	UIINWYPRGAKPNG-GOSISDBHSA-N	566.518	3.700	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	260891919	CXYJKBHIEXICNQ-VGSWGCGISA-N	512.047	3.967	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	261030587	XDBTWWDUSIGYIW-AVRDEDQJSA-N	541.089	3.814	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1	408598120	XCTYFOHZWUPOEL-QFIPXVFZSA-N	503.418	3.664	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1OC	408613662	XBHHGKSQOJVCAL-UHFFFAOYSA-N	539.654	3.698	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)ccc1Br	408683933	JEGBZCJIHUNZRV-RZTYQLBFSA-N	509.356	3.865	0	40	KHAB	
CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Br)cc4)c3)C(=O)[C@@H]12	408684081	JKMJTLOBTVTQFI-LDQIIQMXSA-N	509.356	3.946	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1	408701483	YRPPPSYRBQSIIC-UHFFFAOYSA-N	580.084	3.731	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1	408703530	SBYIFVVGWPNFDD-UHFFFAOYSA-N	529.640	3.841	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1	408714432	QOVMUKWETBQYHN-UHFFFAOYSA-N	547.743	3.864	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408832534	RDEZYABGMFXISM-QIPHDZALSA-N	508.905	3.700	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)c(O)c(OCC)c4)c(=O)n32)cc1OCC	408933279	AGNGVELSBRLKJD-GSFLASDGSA-N	650.491	3.524	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409031247	JRECZPMDUKSHTG-OGEXXFCLSA-N	638.739	3.936	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)c1	409367242	NGUMAKGHTUYPAE-UHFFFAOYSA-N	501.374	3.645	0	40	KHAB	
CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(C(=O)CC1CCN(S(C)(=O)=O)CC1)CC2	643563659	JQPIXVFVVUXYSN-UHFFFAOYSA-N	547.762	3.701	0	40	KHAB	
CCOc1ccc(NC(=O)CN2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)cc1	1615128802	VXTGZTOQEMCGPK-JJZPZGAKSA-N	588.749	3.705	0	40	KHAB	
Cc1cc(C)c2cc([C@H](c3nnnn3CCc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1	1382320	YZAQURUPAVEONF-HHHXNRCGSA-N	537.624	3.515	0	40	KHAB	
COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4OC)CC(=O)N32)cc1	2091642	JJEBPVPWQLCYMF-RBJSKKJNSA-N	509.562	3.848	0	40	KHAB	biogenic
CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1	3347867	SMTZCSLMYATOAV-DTQAZKPQSA-N	525.627	3.572	0	40	KHAB	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(C)C)C(N)=O	6134947	HNBSJEKZWLTHIK-VJGNERBWSA-N	582.742	3.858	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1	6601558	YJNWRBIGNWYLDH-OAQYLSRUSA-N	527.672	3.727	0	40	KHAB	
CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)c2C(N)=O)C1	9391461	JOLCLNIERIZKLI-UHFFFAOYSA-N	520.721	3.780	0	40	KHAB	
CCOCCCNC(=O)[C@H](c1ccc(OC)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccccn1	9720365	LDOQFTJNHOYCNO-SANMLTNESA-N	505.571	3.745	0	40	KHAB	
COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(O)c3cnn(-c4ccc(S(N)(=O)=O)cc4)c3n2)cc1	10708621	MITIJSIPWHADHB-QFIPXVFZSA-N	621.726	3.709	0	40	KHAB	
O=C(NCc1ccccc1)[C@H](c1ccccc1F)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13028325	OBMXUUXZMASPIB-IDISGSTGSA-N	501.562	3.636	0	40	KHAB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	20572418	NCWMIZJSSSWXSP-YRIIQKNPSA-N	504.546	3.538	0	40	KHAB	
CCCCNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)NCc3ccco3)N2C1=O	20642749	BQKAWOUPIXAAOE-SFTDATJTSA-N	509.632	3.763	0	40	KHAB	
CCCCc1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc(N4CCOCC4)c4ccccc4n3)CC2)cc1	22053408	SBCSCIGQUOEKIB-JOCHJYFZSA-N	523.703	3.877	0	40	KHAB	
COc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	24192869	JMIJUFRPFAQIDO-HSZRJFAPSA-N	528.989	3.740	0	40	KHAB	
CN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1	32967387	FNSNNJKWPLPHKU-UHFFFAOYSA-N	528.074	3.998	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1ccc(OC)cc1	59437426	ACIMNDTXJCPKOX-QEYQTOMISA-N	527.646	3.900	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(=O)(=O)c2ccccc2)cc1	60028640	KIJWQTMNWKCEMK-UHFFFAOYSA-N	552.634	3.725	0	40	KHAB	
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C	67665366	IJHZGLLGELSZAF-OKLSWEBGSA-N	537.654	3.659	0	40	KHAB	in-vitro
Cc1cc(O)c2c(C)c(CC(=O)N3CCC(C(=O)NCCCCCC(=O)O)(c4ccccc4)CC3)c(=O)oc2c1	70701287	YJWPUUBAPPPRCX-UHFFFAOYSA-N	548.636	3.980	0	40	KHAB	biogenic
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1cccc(Oc2ccccc2)c1	101175018	XYOJDILCFFZOTH-ZNYUTQCVSA-N	534.615	3.787	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)C(=O)CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	102978449	HLWSVCPTGYDDBK-NRFANRHFSA-N	513.502	3.974	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)NCCCCCCNC(=O)N2CCN(c3ccccc3OC)CC2)CC1	104884157	YXFLFJBBZMNGTH-UHFFFAOYSA-N	552.720	3.628	0	40	KHAB	
COC(=O)[C@@H]1[C@]2(C)N=c3s/c(=C\c4ccc(-c5ccccc5Cl)o4)c(=O)n3[C@@H]3c4ccccc4O[C@]312	105262534	MQEURDQIWDOYMT-IICXEALCSA-N	518.978	3.567	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1	216471178	GECNRTGNQUWRDT-UHFFFAOYSA-N	550.062	3.748	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222581601	NEZJQYUCPSZFRQ-AREMUKBSSA-N	525.646	3.758	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222606974	RBBYLFODNAVTEF-GOSISDBHSA-N	608.088	3.864	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222725675	FYGIDZDJKKQHNK-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222857928	ZFCHQNJEWMVLHU-VWLOTQADSA-N	574.099	3.509	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	223532718	GJXREMMBQGHBOH-FQEVSTJZSA-N	508.084	3.791	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223871404	AJWSTWUTEOQYKM-QGZVFWFLSA-N	514.475	3.948	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224171107	HPWFUOGKCJMAOY-DEOSSOPVSA-N	545.702	3.644	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224285123	ZHLCJDZAHKAQQV-FQEVSTJZSA-N	530.474	3.712	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224491987	MMDIVIATLYIERR-HXUWFJFHSA-N	560.500	3.720	0	40	KHAB	
O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	225000621	FTADIZWZLAGJCJ-DEOSSOPVSA-N	514.003	3.772	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225124673	CUZCSDHTRGSPHO-DEOSSOPVSA-N	525.671	3.786	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	225652018	XJFSGLXDRJAOPL-AUSIDOKSSA-N	505.656	3.931	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	261068112	PBNKJCWDODAUSM-QGZVFWFLSA-N	566.518	3.750	0	40	KHAB	
COCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2Cl)cc2cc(Br)ccc21	408582827	XZPWSDMOZIZUIT-UHFFFAOYSA-N	528.190	3.796	0	40	KHAB	
CCCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2	408602495	OVCAEULVMAMILW-IVNHJSRESA-N	506.624	3.986	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1	408615472	AQUVMPYICJALMQ-UHFFFAOYSA-N	514.556	3.576	0	40	KHAB	
CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)CC2=O)cc1	408637025	FMSVIUIAIOWMJB-JOCHJYFZSA-N	565.600	3.718	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408835414	XJGVZTKKPUUPKP-MLJBDGAYSA-N	585.078	3.711	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(OC)c(O)c(OC)c4)c(=O)n32)c1	408935585	GDQNFSJCDDNAFE-GVMLUORFSA-N	557.628	3.605	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(O)c(OCC)c4)c(=O)n32)cc1OCC	408943657	LSBPHYBXOUQPKR-TYBHGIAWSA-N	559.040	3.573	0	40	KHAB	
CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1OC	408969316	LMCYEXFUHZZVKG-ZMIGGIFCSA-N	708.571	3.844	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4\C(=O)N(C(C)C)c5ccccc54)c(=O)n32)cc1	409144386	YDTYJVWRCIXHOK-ULWNEYHBSA-N	545.661	3.711	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(I)c(OCC(=O)Nc4ccccc4)c(OC)c3)C2=O)o1	409401408	YDUOCGGHVBNHLF-ODLFYWEKSA-N	631.379	3.790	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)S(C)(=O)=O)c1	409409601	IPUUMINQGAPHCK-UHFFFAOYSA-N	529.640	3.712	0	40	KHAB	
O=C(NS(=O)(=O)c1ccc(Cl)cc1)[C@@H]1OCC(=O)N(Cc2cccc(Cl)c2)[C@@H]1c1ccccc1	585266214	WZAHVAIDNHGDFA-DHIUTWEWSA-N	519.406	3.967	0	40	KHAB	
Cc1ccc(=O)n(CCCOc2ccc(CN3CCOC[C@](O)(COc4ccc(Cl)cc4)C3)cc2)c1	585278922	AXGKIHSCWIPQAW-NDEPHWFRSA-N	513.034	3.922	0	40	KHAB	
CCOc1ccccc1CN1CCCN(C(C)=O)c2ccccc2CN(C(=O)CCCn2cncn2)CC1	643560659	YODDUDFWBWRPTG-UHFFFAOYSA-N	518.662	3.745	0	40	KHAB	
CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c2ccccc21	2063916	IYCXXGZQKOITAP-VFJWVMJUSA-N	522.026	3.579	0	40	KHAB	
COc1ccc(N2C(=O)NC(=O)[C@](Cc3cccc4ccccc34)(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1	2139212	NHYNHBHHRRLDCE-GSMFYCGBSA-N	576.653	3.941	0	40	KHAB	biogenic
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)C[C@]3(O)C(=O)Nc4ccc(Br)cc43)c2)cc1	2686353	WTBNGIDZCJPFRS-HSZRJFAPSA-N	515.385	3.971	0	40	KHAB	
O=C(c1ccco1)N1CCN(C(=O)c2cn(Cc3ccc(F)cc3)nc2OCc2ccc(F)cc2)CC1	9100919	GEFIAPPIBILSJN-UHFFFAOYSA-N	506.509	3.980	0	40	KHAB	
CCOCCCN1C(=O)C2=C(N[C@@H]1c1ccccc1)N(C[C@@H]1CCCO1)C(=S)N[C@@H]2c1ccccc1	12612087	FOSBJXSUUWAZTR-CAOCKLPOSA-N	506.672	3.866	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCc1ccccc1)c1cccs1	12705909	YQSHJRNJJPXCFB-OAQYLSRUSA-N	521.624	3.599	0	40	KHAB	
O=C(NCCSCc1ccco1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	20491488	GHQHICLCWLKVNA-UHFFFAOYSA-N	501.468	3.634	0	40	KHAB	
COc1ccc(OC)c(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)c1	34864711	VKNRNEUHIMVADG-UHFFFAOYSA-N	518.975	3.978	0	40	KHAB	
Cc1cccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)c1C	59671420	HMTIBKPKSKTWAD-HKUYNNGSSA-N	526.453	3.919	0	40	KHAB	
CCOc1ccccc1CNC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	59923721	BUSITACMWXMREB-UHFFFAOYSA-N	544.626	3.631	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)S(=O)(=O)c2ccc(F)cc2)cc1	60028218	NMMOGHLTFXVPSW-UHFFFAOYSA-N	591.683	3.852	0	40	KHAB	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2CCCN21	101104195	MYUKAGCSYARXIH-NWFVXXGESA-N	500.780	3.842	0	40	KHAB	
O=C(CSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12)NC1CCCCC1	101385523	CNIJYOMYFPEVNP-SANMLTNESA-N	572.735	3.956	0	40	KHAB	
COC(=O)[C@@H]1[C@]2(C)N=c3s/c(=C\c4ccc(-c5ccc(Br)cc5)o4)c(=O)n3[C@@H]3c4ccccc4O[C@@]312	102437645	TYTPXBPIOZVXAW-GWRMZWRNSA-N	563.429	3.676	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105497137	LMCIKNIWTOCCCM-QJWUKVPRSA-N	603.491	3.595	0	40	KHAB	
O=C(N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)O)OCc1ccccc1	106130779	BPPIEMLIAXQPKL-CQSZACIVSA-N	567.117	3.524	0	40	KHAB	
COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1S(=O)(=O)N1CCCCC1	215962824	AFVUYEAQAURVJW-UHFFFAOYSA-N	570.133	3.704	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222546985	IZYXCQWGXBYHKJ-OAQYLSRUSA-N	514.475	3.946	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	222653738	HOJDLYQIYJIKLZ-CQSZACIVSA-N	520.866	3.885	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222724664	URJAAFGXMZGKOF-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CCCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	222948678	IANQDJIVMGCYKL-OAQYLSRUSA-N	517.692	3.650	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223104724	CCOPGABHGPRFJO-DLBZAZTESA-N	531.572	3.943	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223196425	AEYYBQMWOVSHKF-AREMUKBSSA-N	525.646	3.676	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223345334	OFDMWNDBXWATLH-GOSISDBHSA-N	550.892	3.975	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224171297	DLEVYYKBHJYWIK-XMMPIXPASA-N	545.702	3.644	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224360015	GLWWRBQMCJMDJJ-JOCHJYFZSA-N	532.062	3.741	0	40	KHAB	
Cc1cc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1Br	224390435	ZYRCKJYLEFIXEU-UHFFFAOYSA-N	511.438	3.506	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224533010	YJNUCCQWKVKVEU-OAQYLSRUSA-N	530.474	3.712	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	224577990	GJMRJJDTWXCCEK-VWLOTQADSA-N	515.676	3.636	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2	224838268	GSMQUYVOAZHBEQ-IBGZPJMESA-N	547.649	3.577	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224891846	KGFPLJHWLURJTE-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225140451	XRFPKZZOPCBURD-LJQANCHMSA-N	564.104	3.743	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225166068	RWVOUBLADXAXCQ-WOJBJXKFSA-N	566.120	3.989	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225377707	SMXJZVAXNJKLPR-QHCPKHFHSA-N	568.534	3.866	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	225419800	QKTQJBBRVICMLM-IBGZPJMESA-N	515.582	3.632	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225449409	QZLFOZMPPVKENT-RUZDIDTESA-N	517.692	3.618	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225451275	LETKFODXZQVSKD-FGZHOGPDSA-N	509.672	3.835	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225564137	JEMJPBVXHKRYMK-MRXNPFEDSA-N	591.899	3.653	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225588716	QGZBHHJMIKVCHO-MUUNZHRXSA-N	550.725	3.611	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225654582	RTRFFNYNNBXOOL-MHZLTWQESA-N	577.703	3.786	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260906893	FJJYLXUBDHANCI-SFTDATJTSA-N	531.675	3.602	0	40	KHAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccco3)CC2=O)cc1)Nc1ccc(Br)cc1	408578665	LJTNYJIUUNDWBD-INIZCTEOSA-N	512.360	3.729	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)n(NC(=O)C(=O)NC[C@H]3CCCO3)c12	408612862	ZATKKXWVWCQECW-OAHLLOKOSA-N	505.358	3.574	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4OC)CC3)c(C)c2)cc1	408675248	TZKGBJHNIGBASY-UHFFFAOYSA-N	525.627	3.541	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408760075	QYQQSIRCKZJINO-LRUGRNCASA-N	586.666	3.970	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408864239	XVVBEBLDTXOJEP-JWWRODRKSA-N	655.365	4.000	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccnc3)S(=O)(=O)c3ccccc3)cc2)cc1	408921753	WOSDEMDNCDRNLP-UHFFFAOYSA-N	552.634	3.725	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408922141	NQGGOBMNVVKRPV-MFUBYVTQSA-N	573.067	3.876	0	40	KHAB	
COc1cc(CN(CCO)C[C@H](O)CN2c3ccccc3Sc3ccccc32)ccc1OCCN1CCOCC1	585270765	BBEPATHKDXPSOU-VWLOTQADSA-N	565.736	3.864	0	40	KHAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3C)C2)ccc1OCCn1ccnc1C	585287245	LKIYMTOPIBUBKL-VMPREFPWSA-N	509.647	3.581	0	40	KHAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N(CCc1ccncc1)C1CC1	643558878	UQIWHKGATDOGLL-UHFFFAOYSA-N	504.675	3.619	0	40	KHAB	
COc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(OC)cc3OC)c3cc4c(cc3c2=O)OCO4)cc1	2688540	ABBRNNZNVGLERS-UHFFFAOYSA-N	516.506	3.626	0	40	KHAB	
O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)Nc1ccc2c(c1)OCO2	3225258	OROWLCUIYUTLNU-UHFFFAOYSA-N	539.385	3.836	0	40	KHAB	
CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1)S(=O)(=O)c1ccc(Cl)cc1	3276972	VHPCRIGUDZRDSE-UHFFFAOYSA-N	524.382	3.774	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2c1	6135219	VJGHYHPTECRALH-DEOSSOPVSA-N	541.578	3.654	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4nc5ccccc5s4)CC3)cc2c1	6409230	WSSHXRYFMXDSCC-NBGIEHNGSA-N	542.669	3.523	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCc1ccccc1)c1ccc(O)cc1	6631415	IOBSPGWCAJRSON-DEOSSOPVSA-N	545.621	3.633	0	40	KHAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(OC)c(OC)c2)cc1	6822132	IQDZDPXCJWEMPH-XMMPIXPASA-N	553.685	3.954	0	40	KHAB	
CCOc1ccc(N(CC(=O)NC[C@H](O)c2ccccc2)S(=O)(=O)c2ccc(SC)cc2)cc1	16691626	CAVBPUXQYZOTSL-DEOSSOPVSA-N	500.642	3.852	0	40	KHAB	
Cc1ccc(CN(c2ccc(OCC(=O)N3CCN(c4ccccc4F)CC3)cc2)S(C)(=O)=O)cc1	22231807	FNFLWSZOTIJWOY-UHFFFAOYSA-N	511.619	3.828	0	40	KHAB	
COc1cc(/C=c2\sc3nc(/C=C/c4cccs4)nn3c2=O)cc(Br)c1OC(C)=O	27022139	XKZVVHCVLUNPCD-LZYRAVMASA-N	504.387	3.627	0	40	KHAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	59852907	RFUVGDMWLLMGRJ-AWEZNQCLSA-N	543.454	3.982	0	40	KHAB	
COc1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1S(=O)(=O)N1CCOCC1	59923617	ZTVOAZURXMRTJI-UHFFFAOYSA-N	580.084	3.731	0	40	KHAB	
Cc1nccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1	60028201	LJMRYWUBDLHHQW-UHFFFAOYSA-N	531.476	3.801	0	40	KHAB	
Cc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c1C	67338185	REENQKOXEMBFOC-UHFFFAOYSA-N	521.565	3.819	0	40	KHAB	
O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1	96305783	GFNYQIXQRNQZEP-UHFFFAOYSA-N	504.244	3.995	0	40	KHAB	
O=C(OCCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	97985351	WBFRXXWGEYIQIU-UHFFFAOYSA-N	591.686	3.694	0	40	KHAB	
CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)cc1)S(C)(=O)=O	100095252	XJXGVFBUCHJMJR-UHFFFAOYSA-N	533.628	3.543	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1OC	100308485	CVUJMRJTWFWDGH-XMMPIXPASA-N	545.621	3.546	0	40	KHAB	
Cc1ccccc1Cn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	101341425	WCWDDRIHJZRFDL-UHFFFAOYSA-N	548.691	3.698	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Br)cc1	150416117	YRVWXGATMGSNGP-BUDOKORBSA-N	655.308	3.880	0	40	KHAB	
COc1c(N2CCN(C(=S)N[C@@H]3C[C@H]4CC[C@@H]3C4)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	217441219	MYZZWCWRCHQXRN-GXYOHSSGSA-N	528.650	3.756	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222719850	BBYCDFREYYSETH-JOCHJYFZSA-N	560.459	3.524	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)cc2)cc1Cl	222734405	ZVFSAGOXSSCVLE-UHFFFAOYSA-N	568.073	3.726	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223019330	KRZTZFMOCJYKHR-LJQANCHMSA-N	585.508	3.699	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223133317	RPFJFSINORZKED-VQTJNVASSA-N	521.655	3.713	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223208231	NKYJKPONIBCBRQ-QHCPKHFHSA-N	545.702	3.992	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	223216050	JAYKSQNDKSSMLM-AREMUKBSSA-N	541.645	3.891	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223812783	SBCWVDVDMCDSIC-HSZRJFAPSA-N	505.656	3.932	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224220683	WCDGUECRWBPVDD-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224282318	RGNSCWIESALWCX-UHFFFAOYSA-N	622.563	3.624	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224769314	LDGJGZWPGFSPTQ-DEOSSOPVSA-N	505.656	3.806	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224829450	VVPIHSURWQDRSN-GOSISDBHSA-N	507.603	3.597	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	224963356	KVTYDBPYYZTGTN-NRFANRHFSA-N	545.702	3.726	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224972373	OINPNPFZXRSTNF-HHHXNRCGSA-N	554.688	3.603	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225264491	AXMIMBVZPXOGCY-FQEVSTJZSA-N	528.046	3.587	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225402153	WEKBBMCAMASZDO-QFIPXVFZSA-N	524.083	3.757	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	225542482	RJRWZFYKSMGPQE-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)N(C)C)c1	225548118	IXLYBDFHDUBNLO-FQEVSTJZSA-N	523.099	3.512	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225628212	FRKWAGYXGJDONO-PGRDOPGGSA-N	552.093	3.599	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225669293	JJHOSSFHOQHJJP-IBGZPJMESA-N	552.093	3.804	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N4CCc5ccccc54)cc3C)c2)n1	226055331	XKSWURVVSSZHED-UHFFFAOYSA-N	530.606	3.823	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3nnc(SC(C)C)s3)Oc3ccc(C)cc32)cc1	260801482	ZKTIKHMAXNTQCY-LJQANCHMSA-N	520.658	3.951	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	260942344	IVCIEWBGEZIUFC-AEFFLSMTSA-N	512.047	3.886	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	260968275	LZJDQJMZQWAUQH-MBSDFSHPSA-N	554.109	3.845	0	40	KHAB	
COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(=O)(=O)c1ccc(C)cc1	408630147	OGUNYVMITNFCNC-OAQYLSRUSA-N	537.638	3.746	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1	408687812	PKENIKJGGAXZOP-RUZDIDTESA-N	528.561	3.889	0	40	KHAB	
O=C([C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408714875	XZSOGWJUAUWTNR-IBGZPJMESA-N	554.496	3.608	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(I)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408824712	JCGZYKVQNIZMRB-YMFQVDJJSA-N	544.414	3.711	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408906225	BBPCVBQQSSASFF-XXMKCSCWSA-N	531.634	3.995	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409031263	AEGYWMDZDOUQLW-ZDZYTSRMSA-N	659.555	3.910	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409101718	XKLWSZSJKAHRMY-HTCWZNLXSA-N	719.598	3.667	0	40	KHAB	
CS(=O)(=O)CC[C@H](C(=O)OCC(=O)c1ccc2ccccc2c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O	409177510	BMVSKMVSUQXQGI-OAQYLSRUSA-N	548.400	3.972	0	40	KHAB	
COC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1C	409178660	MLANMITVRIFQJJ-UHFFFAOYSA-N	514.531	3.526	0	40	KHAB	
Cc1nc(C)c(CC(=O)N2CCC3(CCCCc4ccccc4OC[C@@H]4CCCN4C3=O)CC2)c(O)n1	643557763	WQRZSPWNPYORGE-QHCPKHFHSA-N	506.647	3.747	0	40	KHAB	
CN1C(=O)C[C@@H](C(=O)NCc2ccccc2)NC(=O)c2ccccc2OCCCCCCNC(=O)[C@@H]1Cc1ccccc1	1615154711	GFJKYMVBPIDINP-VMPREFPWSA-N	584.717	3.630	0	40	KHAB	
CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CN(C(=O)c3ccc(C(F)(F)F)cc3)CCO2)CC1	2037905331	HWKNZXBYNRJZTB-RUZDIDTESA-N	539.982	3.813	0	40	KHAB	
COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(I)c(C)c3)C2)cc1	1463563	ACNCFTANSSXXIO-OAHLLOKOSA-N	557.410	3.817	0	40	KHAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)CC)c2ccc(O)cc2)cc1	6822171	HTIBRWJSFDAJDL-OAQYLSRUSA-N	509.632	3.785	0	40	KHAB	
COc1ccccc1N1CCN(c2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccccc23)CC1	9152454	GALDBWQBGHTVTG-UHFFFAOYSA-N	514.611	3.754	0	40	KHAB	
Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccs2)c1	9193699	DAUHZEHAZNXDMN-AJTFRIOCSA-N	517.655	3.909	0	40	KHAB	
CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1	9694814	UPAXETNKKNHOBY-UHFFFAOYSA-N	523.036	3.636	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@@H](C(=O)NC2CCCC2)c2c[nH]c3ccccc23)c1N	12467815	UDJLTIRLZHDVEZ-JOCHJYFZSA-N	520.590	3.892	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)cc1	12480092	UEWAFDCVELEFBJ-ZBLYBZFDSA-N	517.561	3.649	0	40	KHAB	
COc1ccc(CCn2c(C)cc(C(=O)COC(=O)CNC(=O)c3ccc(OC)c(OC)c3)c2C)cc1	12529312	TULXMGWNPMGQCA-UHFFFAOYSA-N	508.571	3.529	0	40	KHAB	
CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@H]2ON=C([C@]3(C)NC(=O)N(c4ccc(Cl)cc4Cl)N3)[C@H]2C1=O	12856994	UOIZHPBMVCRLQB-PJSUUKDQSA-N	592.749	3.602	0	40	KHAB	
COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCSC)N[C@]23C(=O)Nc2ccc(Br)cc23)c1	13591645	LRVYJXSZRDWEEE-KNUWZQJKSA-N	520.449	3.984	0	40	KHAB	
CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccccc2)cc1	20233932	KJBVFOJMMHUWDD-UHFFFAOYSA-N	509.628	3.638	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)c1	35375681	ZBBALFQLJJDNOW-ZASNTINBSA-N	506.562	3.653	0	40	KHAB	
C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)C1=O	38145866	LWVCCCGMMSAIPB-VWLOTQADSA-N	528.487	3.733	0	40	KHAB	
CCOc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2OC)ccc1O	38145914	YRJZAQPHMXGOJT-PBBNMVCDSA-N	559.623	3.614	0	40	KHAB	
CCc1ccccc1N(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC)S(=O)(=O)c1ccccc1	60015854	KWGVKRWJZKAUQQ-UHFFFAOYSA-N	557.694	3.876	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CS(=O)(=O)N4CCOCC4)cc3)cc2)cc1C	60060455	PIWRHEXSWZKARX-UHFFFAOYSA-N	543.667	3.519	0	40	KHAB	
O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1cccc2ccccc12)Nc1ccc2c(c1)OCO2	100294532	QAISAVAEQPAMKD-KDXMTYKHSA-N	549.649	3.738	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(CCc2cccc(C)c2)C(=O)c2snc(C(N)=O)c2N)cc1OC	100309528	IAWMVWSYONOOMZ-VWLOTQADSA-N	565.696	3.635	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1	100335441	FJHBXEYTNPXPPV-IADCTJSHSA-N	557.607	3.628	0	40	KHAB	
COc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)c2)c1	102866416	MIGLHMZWNTYZNX-KDYSTLNUSA-N	513.660	3.995	0	40	KHAB	
COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1[C@@H](C(C)=O)[C@@H]6C(C)=O)c23)c54	104938568	SVDUCZIGPIYIHQ-HOTGVXAUSA-N	544.512	3.700	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	105409631	SWMVQWQLLJBCEV-ZSJKCPIUSA-N	552.649	3.611	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1	105499362	LADDKTHCMJHLMD-JVCXIRSZSA-N	519.442	3.876	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccc4c(c3)OCO4)c(=O)cc1[C@@H](NC(C)=O)CC2	108450742	HGFCNRSDVVCROA-NRFANRHFSA-N	561.591	3.642	0	40	KHAB	biogenic
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	222406972	KWMWURLMMHLFJB-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1	222872246	JXBFUZZPEMJQOP-FQEVSTJZSA-N	569.655	3.519	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222941246	HHGGBEPTFODYSI-VWLOTQADSA-N	517.692	3.616	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223051996	FUBGMTAAOQONPT-HNNXBMFYSA-N	564.424	3.787	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	223054207	GMXZAJHPMCKSGE-SFHVURJKSA-N	546.487	3.922	0	40	KHAB	
CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223532798	TWTICMFONDJUMM-NDEPHWFRSA-N	535.666	3.585	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223579161	DBQFNPVOXNIACK-XMMPIXPASA-N	503.665	3.575	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223903435	VRFCTQLHXJVIDO-INIZCTEOSA-N	589.350	3.921	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OCC)cc1	223991294	MWCNQMHKPZCBSC-NRFANRHFSA-N	571.671	3.982	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	224014934	JMYDUTXCWYJLNF-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224597705	XWWKBELTAZTFIW-DEOSSOPVSA-N	536.094	3.835	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCCC3)c2)c2ccccc2OC)cc1	224604258	HEQRLRZZICHJHO-UHFFFAOYSA-N	523.655	3.811	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224605525	WLLJBXIJEYOHDG-VWLOTQADSA-N	501.693	3.957	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	224635919	BXAZYTBTPSRMOQ-JOCHJYFZSA-N	523.655	3.834	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224921032	CFRQHXWISIJIDX-QHCPKHFHSA-N	568.534	3.803	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224994802	RIHVNLRNCUERCO-QFIPXVFZSA-N	583.707	3.851	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225022818	XZPBRUGINZBHQY-DEOSSOPVSA-N	598.519	3.758	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225109822	ZCBWMOHNYUHSMA-RTBURBONSA-N	585.508	3.698	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225213828	WDWXDIKAMFMNQF-HSZRJFAPSA-N	529.634	3.617	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225273191	ORMUYDLDRMYULS-SMOSDQRPSA-N	508.446	3.967	0	40	KHAB	
C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccc(S(C)(=O)=O)cc1	260949549	XSRPVKPXYBDJLE-RDJZCZTQSA-N	533.499	3.816	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260994600	DFJDXIKHKSGQBY-GOSISDBHSA-N	524.083	3.837	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br	408550831	KFAHAYXXPIZYHJ-OQLLNIDSSA-N	531.812	3.703	0	40	KHAB	
O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	408700805	MEGPPXDEMLPVKP-KRWDZBQOSA-N	506.024	3.676	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC	408823405	DFGQTMKSMXRYTH-STEKTNRRSA-N	594.686	3.536	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3sccc3Br)c(=O)n2[C@@H]1c1ccc(C)cc1	408827944	LERJUEDTYJESIB-GTENMVSRSA-N	503.443	3.931	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409034861	IGXISABEALHZLJ-XMHSLYEBSA-N	808.644	3.694	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC)cc4C)c(=O)n32)cc1	409042752	XPSCCPUDZVIDKF-XXMKCSCWSA-N	506.624	3.903	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cccc(Cl)c2)cc1	409172899	MQNCVJFYUZNGIH-UHFFFAOYSA-N	558.056	3.617	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	409275231	STJOGAKHLZKVRU-JRXNCPAPSA-N	578.672	3.658	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	409355929	FLUAISOWONOSIX-AWEZNQCLSA-N	501.996	3.960	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C3/C(=O)N(CC(=O)OCC)c4ccccc43)c2=O)=N1	409390181	SYBGQXYKSRDZBW-DHJMZRGKSA-N	668.566	3.630	0	40	KHAB	
Cc1nccn1CCC(=O)N1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N(C)Cc2ccccc2)C1	585287141	UQCMBAXUMJAYAB-MUUNZHRXSA-N	525.049	3.960	0	40	KHAB	
CC(=O)N1CCCN(c2ncccn2)CCN(C(=O)c2cc(-c3ccc(F)cc3)n(C)n2)Cc2ccccc21	643555148	UXIHQIMBSWRLEW-UHFFFAOYSA-N	527.604	3.922	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)C2CN(Cc3ccc(Cl)cc3)C2)Cc2ccccc21	643566119	PWVYTYHZCFWHEJ-UHFFFAOYSA-N	527.109	3.894	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cccc(OC)c1)C(C(=O)OCC)=C(c1ccccc1)N=2	2173861	HFYNWXBZIUUUDL-VJUHFWBYSA-N	598.677	3.886	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	2189619	VKYYINKLPBAFGQ-QCHPHUCNSA-N	513.015	3.945	0	40	KHAB	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(C)=O)C3)cc1	3007236	TZTGJOOSGAWHJE-UHFFFAOYSA-N	521.661	3.502	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N(Cc1ccco1)Cc1cccs1	6239072	YZVNAAQRASCYQT-XMMPIXPASA-N	536.614	3.625	0	40	KHAB	
Cc1ccc(N2C(=O)/C(=C\NNc3nc4cc(S(=O)(=O)N5CCOCC5)ccc4o3)c3ccccc3C2=O)c(C)c1	6244416	DNWAFAVEFHLSIT-QJOMJCCJSA-N	573.631	3.610	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)C)CC1	6280679	VELNMXIUGUQHHQ-XMMPIXPASA-N	536.036	3.872	0	40	KHAB	
CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OC)=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n21	8452475	VWQLLUDYSWLLCK-WVWKGNOCSA-N	573.465	3.674	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)C2=O)c1	8816371	NNJKCTJKXINAAP-UCQKPKSFSA-N	502.502	3.683	0	40	KHAB	
CO[C@H]1[C@H](OC(N)=O)[C@@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	11616154	YJQPYGGHQPGBLI-OUYCBEJASA-N	612.632	3.627	0	40	KHAB	world
Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(Cl)cc2)o1	12704038	RIXGTANRFMSJNO-IBGZPJMESA-N	501.996	3.826	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2Cl)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1N	12704295	GJQVGWQXYCUCQH-LJQANCHMSA-N	518.064	3.982	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1OC	13029895	MUHJGGMNXZYRIV-SANMLTNESA-N	517.586	3.870	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(F)c2)c1	13464740	JGCIJPXQZPRVCQ-YIXXDRMTSA-N	517.561	3.649	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	19941371	JFSCVOOOABRRQT-SANMLTNESA-N	529.645	3.604	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1)S(C)(=O)=O	20061123	HFKDWECDZAMAPO-UHFFFAOYSA-N	517.629	3.599	0	40	KHAB	
Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCc1ccc(CN3CCCC3)cc1)O2	44873005	HTJHLCWQEQSSDB-HHHXNRCGSA-N	505.640	3.864	0	40	KHAB	
CNC(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)c3ccccc23)cc1	97951739	OHAATYSEBWEFMH-UHFFFAOYSA-N	530.654	3.645	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1OC	106703513	IRJYDRLUDRDTOL-WQRHYEAKSA-N	504.948	3.966	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(C)c(Cl)c2)cc1	108881263	JMPREKVDGBCWHO-UHFFFAOYSA-N	578.112	3.812	0	40	KHAB	
CCOc1ccc2nc(NC(=O)CSC(=S)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)sc2c1	113481939	PECLRMMIKCNWMU-GJZGRUSLSA-N	500.671	3.933	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222397012	KKHFLAJHMZWTDW-XMMPIXPASA-N	516.708	3.557	0	40	KHAB	
Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1	222777265	XATWDQJOFVLKEE-UHFFFAOYSA-N	521.639	3.656	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	222972315	JPZLHGCAMXCMDV-AREMUKBSSA-N	523.655	3.752	0	40	KHAB	
S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Br)c2)N1CCN1CCOCC1	223152190	SFRDXHQJHDLSIE-XZOQPEGZSA-N	512.477	3.940	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](Cc2ccccc2)C(=O)NCc2ccco2)cc1	223223038	NICIWEIRRAJRBA-YTTGMZPUSA-N	647.750	3.644	0	40	KHAB	
O=C(NCCCO)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223311488	ZKCVPEWTZUUUIB-SSEXGKCCSA-N	563.720	3.672	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224003887	UCLHRRLBKULHPD-HSZRJFAPSA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224458530	UQIGLUZIWHAPLK-FQEVSTJZSA-N	518.438	3.842	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccccc2)c1	224542563	PKGQONTXRINMMU-UHFFFAOYSA-N	507.656	3.647	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	225517240	PLVUNTCJQHMNHU-SANMLTNESA-N	507.656	3.619	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)cc1	245229614	BYXBNRBEEOENIB-GYTMBUEQSA-N	552.071	3.620	0	40	KHAB	
CC1(C)CC2(CCN(CC(=O)N3CC(=O)Nc4ccccc43)CC2)CN1S(=O)(=O)c1cccc(Cl)c1	257319802	VUCCMLLQGBDGDK-UHFFFAOYSA-N	531.078	3.581	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	260572075	HCZTUVNIAZVVJB-JOCHJYFZSA-N	507.656	3.916	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260821951	WXNWMYLJQGGCRV-HXUWFJFHSA-N	520.095	3.933	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260958173	KURJPWWGHXMRPD-REWPJTCUSA-N	533.691	3.500	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260991371	QCWPBNQZNYXGGG-OFNKIYASSA-N	533.691	3.500	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	408627051	XRVNCMYGLLKAEU-JOCHJYFZSA-N	507.656	3.686	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3C[C@@H]2C)cc1	408711086	YEIZZEUEMQJKDJ-NRFANRHFSA-N	533.650	3.822	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Br)OCO4)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408912455	QLXOWCHFYLTPAA-YLVTVWEBSA-N	601.475	3.697	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)CC1	409005667	JHAQRQHDFWZAKS-UHFFFAOYSA-N	515.470	3.574	0	40	KHAB	
CCc1nccn1CCCOc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)cc1OC	585270897	DMDKMIICMYLMJL-MUUNZHRXSA-N	513.610	3.705	0	40	KHAB	
Cc1cc(OCCNC(=O)[C@@H]2CC(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3COc3ccccc3C(=O)N2)c(C(C)C)cc1Cl	643550912	JRURCJNSUMYBPB-PVLHBDHTSA-N	627.182	3.980	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cc(-c3ccc(OC)cc3)n(C)n2)Cc2ccccc21	643555251	XAPJXHBZYADTJU-UHFFFAOYSA-N	533.673	3.832	0	40	KHAB	
CC(C)CC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CN2CCN(C)CC2)Cc2cc(F)ccc21	643572250	CVLOTASTEQGJIG-UHFFFAOYSA-N	517.734	3.533	0	40	KHAB	
Cc1cccc(CCN(CC(=O)O)C(=O)[C@H]2[C@@H](O)[C@H](c3ccc(F)cc3)CN2C(=O)OCc2ccccc2)c1	2037853987	WKVLRGAKUOPEMA-ITHJLQSDSA-N	534.584	3.756	0	40	KHAB	
O=S(=O)(NNc1ccccc1)c1ccc2c(c1)Cc1cc(S(=O)(=O)NNc3ccccc3)ccc1-2	856360	HQLPXAAFNFWBJE-UHFFFAOYSA-N	506.609	3.869	0	40	KHAB	
Cc1c(Cl)cnc(NC(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c1Cl	2656353	FSHNYOXUQYZINV-UHFFFAOYSA-N	508.383	3.971	0	40	KHAB	
C[C@@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)c2C(N)=O)C1	4177351	LWBMYCHVRUDESO-MRXNPFEDSA-N	509.653	3.971	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cc(OC)ccc2OC)cc1	6601653	DYMKNSQONXNIGE-XMMPIXPASA-N	569.684	3.791	0	40	KHAB	
CC[C@H](Sc1nc2cc3c(cc2c(=O)n1CCCCCC(=O)NCc1ccc2c(c1)OCO2)OCO3)C(=O)NCCCOC	8673731	NKJCZDAXDKVDKD-MHZLTWQESA-N	626.732	3.754	0	40	KHAB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)cc2)C1	9367588	FTYISXKCCRKKHE-HUUCEWRRSA-N	507.659	3.619	0	40	KHAB	
COc1ccc(OC)c(CCNC(=O)CCc2nnc3n(Cc4ccc(C)cc4)c(=O)c4ccccc4n23)c1	9831421	YPLWCHKCDGHFOG-UHFFFAOYSA-N	525.609	3.710	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H]3Sc4c(ccc5ccccc45)N3C)cc2)CC1	11852981	QAZIHECXZZQOSP-VWLOTQADSA-N	540.667	3.558	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	12479877	PUAPXHFHBARXEZ-WNCULLNHSA-N	501.562	3.636	0	40	KHAB	
COc1ccc(OC)c(CN2CCN(C(=O)c3cccc(S(=O)(=O)Nc4ccc(C)cc4)c3)CC2)c1	12521378	COYPWIYGWOLNED-UHFFFAOYSA-N	509.628	3.771	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cc(C(=O)O)cc(C)c2C)c1	15940641	UXWOINIJVVABCO-UHFFFAOYSA-N	504.586	3.920	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1	19856154	VIXWJAKZNMWCHZ-UHFFFAOYSA-N	527.668	3.922	0	40	KHAB	
COC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1	20006374	PZZADDMFJWTKRD-OAQYLSRUSA-N	502.976	3.664	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@@H](c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)c1	20079736	YAHKYNQGCWGVLX-LXFBAYGMSA-N	527.673	3.839	0	40	KHAB	
O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCN(c2cccc(Cl)c2)CC1	22247071	GBWWHLKTGQUPMF-XMMPIXPASA-N	502.011	3.718	0	40	KHAB	
O=C(CN1C(=O)N[C@@]2(CCc3ccccc3C2)C1=O)Nc1ccc(Br)cc1Br	25390073	VONRBXLWIUBHGF-HXUWFJFHSA-N	507.182	3.630	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(C)cc2)c1	59647200	WLMPVLYJWQUEEK-UHFFFAOYSA-N	550.637	3.644	0	40	KHAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)cc1	59883160	FCCAJUUCNDSAHT-IBGZPJMESA-N	531.656	3.906	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccc(F)cc2)cc1	59986586	YGRYXGSNHASBLG-SFHVURJKSA-N	534.631	3.701	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(S(=O)(=O)Nc4cccc(C)c4C)c3)CC2)cc1	100073593	RWCVYSZUJYCLQR-UHFFFAOYSA-N	541.695	3.868	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(C)o2)c1	100324646	BTSBZTUFBALXSV-QFIPXVFZSA-N	537.573	3.578	0	40	KHAB	
COc1ccc([C@@H]2c3sc(=S)n(C)c3S[C@@H]3[C@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(CCC(=O)O)C(=O)[C@@H]32)cc1	100912510	IQSDPJSZTKVEHJ-MVZXIRQOSA-N	516.666	3.773	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@H]3C)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	100919195	SSTFVLQSSNSNRY-ZULBVDKQSA-N	530.602	3.540	0	40	KHAB	
Cc1cccc(-n2c(SCC(=O)N3CCN(S(=O)(=O)c4c(C)noc4C)CC3)nnc2-c2c[nH]c3ccccc23)c1	102850595	RUSGRNCLFAAUJA-UHFFFAOYSA-N	591.719	3.954	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1	222532864	ZKYRDDPZFBLTJB-MHZLTWQESA-N	579.719	3.902	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222566817	MTJHUQHIXXLHIN-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	222598589	RRFODNLCCWRVBH-LJQANCHMSA-N	515.582	3.632	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	222618511	VHHLZUORBRFUMO-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223002043	ZPONUFKNBFLSNH-OAHLLOKOSA-N	575.323	3.531	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223214263	BKZZPMQHNLDBAJ-SFHVURJKSA-N	537.963	3.817	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223529677	JEKIPAKVFZYGFW-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223794993	ZNABVGGSFQLCOY-IBGZPJMESA-N	575.634	3.731	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223907638	GDAOODYAQPOTFG-GOSISDBHSA-N	543.517	3.776	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224093931	OXEURJOHKWLVAR-QGZVFWFLSA-N	514.475	3.949	0	40	KHAB	
Cc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1	224273523	GAFWSSPJKOVNSD-RUZDIDTESA-N	547.677	3.694	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224829335	VXPKWBYEBKCSRP-GOSISDBHSA-N	507.603	3.597	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224906731	YEZMFZXNPZLVEA-DEOSSOPVSA-N	535.682	3.960	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	225021596	JFCXRWWHAKYIFQ-HXUWFJFHSA-N	511.644	3.558	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225022842	VZZZXDCVVMJPHL-RUZDIDTESA-N	514.692	3.556	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	225029568	OXUNSIAFIGERHK-JOCHJYFZSA-N	517.692	3.802	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225143514	SHJHYJCXHJXDSQ-QFIPXVFZSA-N	538.508	3.857	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225163235	LXRHTIGZVVPZFF-SFHVURJKSA-N	507.603	3.597	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225470233	VOTUSVSRIHGZBL-GHTZIAJQSA-N	524.083	3.837	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225710492	UEVBMNYDWLBHNB-QFIPXVFZSA-N	538.508	3.856	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260704422	AMEZRNPVQXENCS-JOCHJYFZSA-N	517.692	3.882	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260741478	ATTTZYWNXRJEPI-XMMPIXPASA-N	517.692	3.882	0	40	KHAB	
CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260855978	HXZSXNRETNGNSO-JOCHJYFZSA-N	507.656	3.650	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260947106	DYDFDKNQPGDGHH-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260991358	QCIVUAFRSIKEFK-CPJSRVTESA-N	515.676	3.686	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3cccc(C)c3)S(C)(=O)=O)cc2)c(OC)c1	408680190	PIKNLJWREIMDJV-UHFFFAOYSA-N	561.682	3.998	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1ccc(F)cc1	408776635	XVRLOMUUZWFBEK-VEOZPNHKSA-N	542.588	3.846	0	40	KHAB	
COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(OC)c1OC	408988023	ZYLQAPMYJIGBJD-KDSDTBODSA-N	541.629	3.900	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(I)c1OC(C)=O	409038874	FUCFBNKLRAJMEQ-YJADQXIJSA-N	632.476	3.727	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2ccc(I)o2)C1=O)Nc1ccc(F)c(F)c1F	409274737	XECZAJIXLQHORA-YHYXMXQVSA-N	508.215	3.977	0	40	KHAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409391348	YAFCUVJNYAKIPX-UUALVTFQSA-N	613.095	3.807	0	40	KHAB	
COc1cccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](CC(C)C)NC(=O)C2)c1	643556665	OFRWOGNFYCTTQZ-NRFANRHFSA-N	516.038	3.924	0	40	KHAB	
CC[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc3c(c2)OCO3)cc1	933130	KMXMOJXAJXBILH-IBGZPJMESA-N	516.641	3.883	0	40	KHAB	
CCOc1ccccc1N1CCN(C(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)CC1	3229067	VYBZIVQMRYLUFW-QHCPKHFHSA-N	511.669	3.611	0	40	KHAB	
O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc(N2C(=O)c3ccc(C(=O)Nc4ccc(C(=O)O)c(C(=O)O)c4)cc3C2=O)c1	4099622	SNBMBIZAHTVFEX-UHFFFAOYSA-N	637.513	3.785	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N(Cc3cccc(OC)c3)Cc3ccco3)cc2c1	6196954	NCZRXGKZFIINDS-HHHXNRCGSA-N	544.612	3.953	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(OC)ccc2OC)cc1	7059870	IROARYCKOYGCJC-RUZDIDTESA-N	575.647	3.555	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1	8576276	QGTXBBCMOHMTQW-UHFFFAOYSA-N	537.623	3.947	0	40	KHAB	
O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12)Nc1ccc(OC(F)(F)F)cc1	9519704	JTPSALJEXFGGGG-UHFFFAOYSA-N	523.533	3.965	0	40	KHAB	
COc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1	12490021	PACRFXRIAKRPLE-NBGIEHNGSA-N	507.612	3.556	0	40	KHAB	
COc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4)CC3)c3nnnn3c2c1	13512618	MPCPFRBBIZSUPV-AREMUKBSSA-N	524.633	3.689	0	40	KHAB	
COc1cc(C(=O)NC[C@@H]2CCC[C@@H](CNC(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc(OC)c1OC	16195224	OJJQLWXLIAUSDY-QZTJIDSGSA-N	530.618	3.704	0	40	KHAB	
C[C@H](OC(=O)OCCOCCOC(=O)O[C@H](C)C(=O)OC1CCCCC1)C(=O)OC1CCCCC1	16889910	LTNDYKKWIHPGLZ-HDICACEKSA-N	502.557	3.838	0	40	KHAB	
COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)NCCCN2CCOCC2)cc1	19825399	OLMSUIUTRHTELE-UHFFFAOYSA-N	508.688	3.753	0	40	KHAB	
Cc1nccn1-c1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1	22528264	AQDUCKOIQXJVGU-AREMUKBSSA-N	502.596	3.595	0	40	KHAB	
CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2	25395437	FAQFQDOEKNDROA-QGZVFWFLSA-N	513.399	3.798	0	40	KHAB	
CN(C(=O)COC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1	32910087	XPJIIAQXBQGBRS-UHFFFAOYSA-N	502.976	3.750	0	40	KHAB	
Cc1c2c(=O)n(-c3nc4ccccc4s3)n(CC(=O)Nc3ccc(Br)cc3)c2cc(=O)n1CCN1CCOCC1	35982607	XWCJGPBUHHKNJY-UHFFFAOYSA-N	623.533	3.605	0	40	KHAB	
CCOc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)ccc1O	38145924	YVFIDQAYLBHHRW-RCRUUEGKSA-N	589.649	3.623	0	40	KHAB	
CC(C)CCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1	45899210	WECPRLCSSMNLCB-UHFFFAOYSA-N	516.573	3.635	0	40	KHAB	
O=C(O)c1ccc([C@@H](CC(=O)N2CCOCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc1	96116189	GIZANYXPSNFTTP-HXUWFJFHSA-N	515.518	3.950	0	40	KHAB	biogenic
CNC(=O)c1cc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC(C)(C)CO)c3)c3ccccc23)ccc1OC	97951596	IPNKYYXGSGZZDO-UHFFFAOYSA-N	549.653	3.766	0	40	KHAB	
O=C(NCCCCNC(=O)/C(=C\c1cccnc1)NC(=O)c1ccccc1)/C(=C\c1cccnc1)NC(=O)c1ccccc1	100514404	HAUUXSGNWAWFLS-VFIVCBTMSA-N	588.668	3.731	0	40	KHAB	
CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	101175094	IKXRJUVYEZFYKB-FQTHOKKWSA-N	541.695	3.621	0	40	KHAB	
CC[C@@H](C)NC(=O)Cn1c(=O)n(-c2ccc(C)cc2)c(=O)c2ccc(C(=O)NCc3ccccc3Cl)cc21	101432469	BIMFZBOQYFYKHU-LJQANCHMSA-N	533.028	3.959	0	40	KHAB	
CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)COC(=O)c1nn(C)c(=O)c2ccccc12	102605067	LKQNCWTYVRIYBG-UHFFFAOYSA-N	551.577	3.651	0	40	KHAB	
COc1ccc(Cl)cc1N1C(=O)/C(=C/c2sccc2C)N=C1SCC(=O)N(C)[C@H]1CCS(=O)(=O)C1	103129917	JDWRHTZPAXDVMT-FDIDWWNZSA-N	554.115	3.841	0	40	KHAB	
CC1CCN(CCCNC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)CC1	113631201	RDGQQHGAHRIKBU-UHFFFAOYSA-N	555.482	3.725	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222614071	OITORPGQCULPDN-GOSISDBHSA-N	578.062	3.855	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222757265	QTNORDQXQPSNRZ-CQSZACIVSA-N	565.317	3.994	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1	222782379	BOBZHRCBIQYITQ-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	223125332	UJYWSVHVBJHXFT-JOCHJYFZSA-N	502.036	3.813	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	223515592	GNBKFFJRHVCVCC-NRFANRHFSA-N	511.619	3.883	0	40	KHAB	
CCOc1ccc([C@H](C)NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OCC	223698519	IHFHPWFWMUWOJN-SFHVURJKSA-N	506.621	3.679	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224654128	FVBAKSXDPOXTMC-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2ccc(C)cc2C)cc1	224711214	LKTBRKOZMGTVEP-UHFFFAOYSA-N	521.683	3.956	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(C)(=O)=O)[C@@H](Cc1ccccc1)C(=O)NC(C)C	224775162	LORRHXRHHCSJDH-MHZLTWQESA-N	521.683	3.926	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224824391	BLSMOBQNAVNEPT-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225006393	YYZGYGIHNPYALG-NHCUHLMSSA-N	503.665	3.573	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	225416021	ILXBDOMWRLARKV-XMMPIXPASA-N	503.665	3.575	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	225435626	GTQPYLYWKZLYAG-FGZHOGPDSA-N	509.672	3.980	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225664035	GZIKRBKZAWXSHI-IBGZPJMESA-N	524.083	3.694	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225725371	LLMPVKXJBAHSSR-KRWDZBQOSA-N	558.926	3.913	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	261016130	VIWYFAPEYOPPRC-MBSDFSHPSA-N	524.083	3.837	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	261049396	ZTIMFJYYEANHLI-OALUTQOASA-N	538.508	3.856	0	40	KHAB	
Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccccc2)c1	408620605	PSHLOTQYFBYTDK-JOCHJYFZSA-N	507.612	3.738	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2OC)CC1	408637294	ZRBPWPNAYAMKQP-UHFFFAOYSA-N	544.073	3.897	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OCC	408737528	CRUMANZESHJBRX-ZDQFFALBSA-N	522.623	3.604	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	408756953	UXYSMBVWXFUHAC-LMTOTAIGSA-N	512.587	3.650	0	40	KHAB	
Cc1c(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	408790650	QJXIBPOXVXBGCM-HXUWFJFHSA-N	504.612	3.557	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccccc1	409025920	AOHOHDYYPJEZRC-UHFFFAOYSA-N	542.057	3.917	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(I)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409044133	NZHVIYHFZPLRLU-GOWBIRFASA-N	818.424	3.967	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)ccc1OCC(=O)O	409224277	KPMRRNYUIATCSS-GIJQJNRQSA-N	506.330	3.840	0	40	KHAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)c(O)c(I)c2)C1=O	409230474	YRKITBWACISWSQ-CXUHLZMHSA-N	617.181	3.695	0	40	KHAB	
COC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)c1	409379112	UIBWEODFDQTFPS-PKTZIBPZSA-N	519.506	3.564	0	40	KHAB	
Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)COc3ccc(Cl)cc3)CCO2)ccc1Cl	585283481	FMOATBJOXLCFTN-MHZLTWQESA-N	550.483	3.521	0	40	KHAB	
O=C(OCC(=O)N1CCc2ccccc2C1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl	3253128	XENXJWVGEKHNHR-UHFFFAOYSA-N	554.068	3.593	0	40	KHAB	
Cc1ccc(O)c(NC(=O)CCS(=O)(=O)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)c1	3655016	AKCBXZGFWSUMTQ-UHFFFAOYSA-N	509.462	3.708	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(OC)c(OC)c2)cc1	6600950	SYRLLHWIYOFFJI-DEOSSOPVSA-N	567.668	3.687	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1	12483136	BOWXXLSGSHGNBY-FQRUVTKNSA-N	505.525	3.779	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCCC3)nn2C)c1	12602054	FMNDOQKDKVHZEG-VWPQPMDRSA-N	502.681	3.641	0	40	KHAB	biogenic,in-vitro
CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)C1=O	14163507	QOFNDJNJQSSSCH-IOKPGSKQSA-N	526.659	3.539	0	40	KHAB	
CC[C@@H](C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C)[C@H]1CCS(=O)(=O)C1	16044486	USCUTMIVIGFCEW-UXHICEINSA-N	513.685	3.909	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1	19856371	KNTZPRTXBZZJTK-UHFFFAOYSA-N	516.019	3.935	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(Cl)c1	20006368	FICFPGRCQIYNQI-OAQYLSRUSA-N	502.976	3.664	0	40	KHAB	
COc1ccc([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	59852647	NRPQJQIYNGJCLA-KRWDZBQOSA-N	532.590	3.933	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Br)c3)S(C)(=O)=O)cc2)cc1	59883301	IRZRMDBXBQUPJY-UHFFFAOYSA-N	568.471	3.663	0	40	KHAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)Oc2ccccc21	60028620	XUCULKQGFUJRGL-FQEVSTJZSA-N	556.449	3.960	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)S(=O)(=O)c1ccccc1	60060739	SKYUNWXPRLQXQO-UHFFFAOYSA-N	581.676	3.737	0	40	KHAB	
CCOC(=O)C1=C(CNc2cc(S(=O)(=O)N(CC)CC)ccc2OC)NC(=O)N[C@@H]1c1cc(C)ccc1C	98006164	GNHSVTBMJZFCKY-RUZDIDTESA-N	544.674	3.626	0	40	KHAB	
COc1ccc(CCN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)cc1OC	100337535	FBKMIQYTBBJBBR-KMRXNPHXSA-N	563.680	3.618	0	40	KHAB	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC(=O)Nc3ccccc3)Cc3ccc4c(c3)OCO4)cc2)C1	100380498	UOLZJZGAUVJETO-OAQYLSRUSA-N	585.704	3.666	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NC4CCCCC4)[C@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100431103	SHQCEMLQVKQECN-CDFRRNAMSA-N	549.712	3.676	0	40	KHAB	
COc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)Nc2cccc(C)c2)c(OC)c1	102443311	DPPJIILCHQUPGY-UHFFFAOYSA-N	624.745	3.504	0	40	KHAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)c1	103019293	WOHQCCAOSDBIHL-BUVRLJJBSA-N	565.629	3.707	0	40	KHAB	
COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N(C)CC(=O)Nc1ccccc1Br	103041672	CBBGMPGKJICICA-UHFFFAOYSA-N	536.382	3.965	0	40	KHAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c1	103092245	ZFUPPOQVTLYIRH-UHFFFAOYSA-N	542.057	3.666	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@H]1c1cccs1	150622334	ZODNFQXRQNNTTK-KAKTVLCNSA-N	678.311	3.775	0	40	KHAB	
COc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1Cl	216003556	GZVQHOIXNOJGJE-UHFFFAOYSA-N	553.062	3.729	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222484242	CDMDNMCDKAUNQF-SFHVURJKSA-N	513.582	3.723	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222879979	SBHVTUPLEIOQJT-MHZLTWQESA-N	567.708	3.636	0	40	KHAB	
O=C(NCCCO)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223109794	TULCFFQQFLQZFQ-GDLZYMKVSA-N	598.165	3.852	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223278198	RJJKRBXOXSWSKV-HXUWFJFHSA-N	521.655	3.714	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223592274	NQZBZAKLTCLJAK-QHCPKHFHSA-N	531.675	3.685	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223878262	VDRIILPKMDPYLD-QGZVFWFLSA-N	554.482	3.830	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223990287	DHVFWHLWXKWWOZ-JOCHJYFZSA-N	553.681	3.594	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224214937	ZPRQEDLMBXGSHF-XMMPIXPASA-N	503.640	3.766	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	224714538	NPJTYNNWGBTDQS-QHCPKHFHSA-N	508.084	3.994	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224716423	JHNZLNGWOKZWBF-JOCHJYFZSA-N	554.109	3.703	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)s1	224763117	OSYYSYWWIMIHCK-UHFFFAOYSA-N	506.631	3.782	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225320414	BKHWVSPDOUCJMT-RUZDIDTESA-N	555.697	3.876	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	260904687	FCLPWVGCJLRWSM-OALUTQOASA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	260927849	HEVCIWKXEXTBGN-CVDCTZTESA-N	508.084	3.991	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260968273	LZICTZCOOZKRPI-GMAHTHKFSA-N	517.692	3.800	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2ccc(Br)cc2)cc1	408625274	ITWMZSCBDBGPGC-UHFFFAOYSA-N	514.401	3.938	0	40	KHAB	
O=C(Nc1ccc(I)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1	408694233	GTGYBOKCLQXDKN-UHFFFAOYSA-N	502.349	3.611	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)NCCSCc1c(F)cccc1Cl)c1ccc2c(c1)OCO2	408704801	TUQWGIJXQHTTDM-UHFFFAOYSA-N	503.017	3.804	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408824733	JECJQOOVGTWROM-GXPYYPFNSA-N	571.051	3.622	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	408977298	WRLGREKFHDWCIC-ZDQFFALBSA-N	522.623	3.604	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409048791	XFQFRUUEXBNOPC-FVTDTAELSA-N	722.554	3.671	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccc(C)cc2)cc1	409122064	XASCVVMYMALDNF-UHFFFAOYSA-N	501.630	3.533	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409166591	DHMQPYAQFHEYOQ-LMVGNEGFSA-N	640.556	3.571	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	409174098	LGUYBWRDCFXOBU-HJSGWNAJSA-N	667.784	3.960	0	40	KHAB	
CC(=O)N1CCN(Cc2ccc(OCCN(C(C)C)C(C)C)cc2)C[C@](O)(COc2ccc(F)cc2)C1	2037940794	YKBJBYDIMKCBDF-GDLZYMKVSA-N	515.670	3.798	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)N3CCN(c4ccccc4F)CC3)cc2c1	1382347	GAYDTYJFKYTZOO-AREMUKBSSA-N	513.577	3.769	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(O)c(OC)c4)c(=O)n32)cc1	2049614	VWMHHFAQGILJLV-DBXPASCUSA-N	541.629	3.987	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1	2621773	ZMPFDMGADXQFLN-UHFFFAOYSA-N	504.549	3.997	0	40	KHAB	
Cc1ccc(S(=O)(=O)N[C@@H](CCOC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2)cc1	2631348	JSWRFAGUVWACLB-DEOSSOPVSA-N	516.641	3.512	0	40	KHAB	
COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)cc1	3096215	TVBCIWFWERGJNT-AWNIVKPZSA-N	511.629	3.936	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2Cl)c(=O)n(-c2ccccc2)n1C	3216443	OHLPAEJEUXXUGT-UHFFFAOYSA-N	555.012	3.962	0	40	KHAB	
Cc1nn(-c2ccccc2)c2sc(C(=O)O[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc12	3454962	CKXQWOSNHREIGM-SFHVURJKSA-N	554.650	3.600	0	40	KHAB	
COc1ccc(C)cc1NC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1	8918407	WTUNSILPULPANV-UGKGYDQZSA-N	532.682	3.625	0	40	KHAB	biogenic
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)n2C)cc1	9805867	IAIZIOGXKXEPJH-UHFFFAOYSA-N	501.012	3.661	0	40	KHAB	
O=C(O)C[C@@]12CSc3[nH]c(=O)sc3[C@@H]1c1cc(Br)cc(Br)c1OC2=O	13017230	PUUSCKANKZEDLS-BJOHPYRUSA-N	507.181	3.579	0	40	KHAB	
Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1	15934628	SDYKYACEWQFTCE-UHFFFAOYSA-N	520.655	3.525	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Br)cc3)CC2)cc1OC	20017866	MTXDHZJYXSAMJZ-OAHLLOKOSA-N	511.438	3.744	0	40	KHAB	
C[C@@H](O)Cn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)nc2ccc(Br)cc2c1=O	36247854	AHKGIAGIUOKOKS-RBSFLKMASA-N	502.434	3.998	0	40	KHAB	
CC(=O)O[C@H]1C[C@]2(O)C(COC(=O)[C@H](OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)[C@H](OC(=O)CC(C)C)C(C)C	49650126	MEOWJLHAENRYDE-KGISJOMYSA-N	742.856	3.544	0	40	KHAB	biogenic
COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)cc1Cl	59957478	AKMWUJZLRHUZTO-KRWDZBQOSA-N	537.059	3.825	0	40	KHAB	
COc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](CC(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)c1	70712247	GZPVYIQOYKXUSP-SDKBUELTSA-N	520.589	3.775	0	40	KHAB	biogenic
COc1cc(OC)c(NC(=O)COC(=O)COc2ccc(I)cc2)cc1Cl	72331006	SPDBSQJWHQNLDH-UHFFFAOYSA-N	505.692	3.523	0	40	KHAB	
CCOC(=O)C1=C(CN(CCOC)C(=O)c2ccc(C(=O)C(F)(F)F)cc2)NC(=O)N[C@H]1c1cccc(F)c1	98008941	IBCHCJHKKWFFEC-NRFANRHFSA-N	551.493	3.531	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3F)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)o1	100290801	ZBCDHEGHZSXJPQ-BKMJKUGQSA-N	550.566	3.585	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)cc3Br)c(=O)n2[C@@H]1c1ccc(Cl)cc1	100617733	WYZVFVVVYLCBRU-BYHQVZLYSA-N	563.857	3.928	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccc(OC)c2OC)cc1	100626433	JAFMUIBZDIRNAZ-IADCTJSHSA-N	573.650	3.522	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Br)ccc3n2CCOC)cc1	100872509	WPEITHJGQKWJRM-LNVKXUELSA-N	526.478	3.883	0	40	KHAB	
COC(=O)C1=C(N)n2c(s/c(=C/c3ccc(Cl)cc3Cl)c2=O)=C(C(=O)OC)[C@@H]1c1ccc(Cl)cc1Cl	102808839	QJMNZMLAJOPESW-DYFCPDHGSA-N	586.280	3.774	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](CC(C)C)N[C@]4(C(=O)N(CC(=O)N5CCc6ccccc65)c5ccccc54)[C@H]3C2=O)cc1	103017894	PGZILDWXWNYEMZ-PZBSYGIKSA-N	605.695	3.600	0	40	KHAB	
NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)cc1	113513138	JDIFQFGUNLZOHP-UHFFFAOYSA-N	518.375	3.833	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1	140080685	JGZFVLXYCPYMFS-QHCPKHFHSA-N	566.057	3.624	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222560478	PVMWBPFNRBOWGV-XMMPIXPASA-N	565.589	3.997	0	40	KHAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)cc1	222660683	GDTVNASIZODPAN-LJQANCHMSA-N	537.638	3.992	0	40	KHAB	
CCCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222785701	YEEHMVDBCFGZAF-FQEVSTJZSA-N	508.084	3.825	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223019597	JFRULYFIFHQOTC-AREMUKBSSA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223214212	VFWGALCXDNANBY-MHZLTWQESA-N	521.683	3.700	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223554784	KOKQOGKKXWMGTQ-JOCHJYFZSA-N	517.692	3.618	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223816662	QJFKKXYPQBBFNS-JOCHJYFZSA-N	512.047	3.823	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223963526	YFMOBOOHCJIDKS-HXUWFJFHSA-N	567.550	3.622	0	40	KHAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224294233	OPSMDURIHVLHDX-UHFFFAOYSA-N	578.112	3.515	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224307470	RRPSHEDUPRHLEB-QFIPXVFZSA-N	550.077	3.701	0	40	KHAB	
COc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC	224364209	CVLDTOSIHQAFLB-UHFFFAOYSA-N	631.773	3.577	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224391687	WHUVMEBJBVLDDP-QHCPKHFHSA-N	525.593	3.736	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224391737	WHUVMEBJBVLDDP-HSZRJFAPSA-N	525.593	3.736	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224469324	UHGIOLULVFZKFY-FQEVSTJZSA-N	547.480	3.689	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224497130	NJRQHYRUJYDRMU-SFHVURJKSA-N	528.502	3.991	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224578161	WCQIGCNPSWQRMQ-RUZDIDTESA-N	529.703	3.944	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224651074	RBCGFRRJHJUQIR-NRFANRHFSA-N	569.655	3.736	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225359988	ROEGQKJAWRNJDN-RBUKOAKNSA-N	524.083	3.755	0	40	KHAB	
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(CCCN3CCOCC3)c2C)cc1NS(C)(=O)=O	225477349	QSTPPCMRPWTPOV-IZLXSDGUSA-N	598.795	3.779	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225673592	VMFSLPWSJUQNAN-FQEVSTJZSA-N	508.084	3.930	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225707627	WTNFGHWEVJVDIQ-GOSISDBHSA-N	564.502	3.563	0	40	KHAB	
CNc1nc(-c2ccc(OC)c(NC(=O)COc3ccc(S(=O)(=O)NC4CC4)cc3C)c2)cs1	226053972	VQNNOJXITOTWJD-UHFFFAOYSA-N	502.618	3.627	0	40	KHAB	
Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl	226082443	PXGCDXOIRRUCDL-UHFFFAOYSA-N	517.829	3.758	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)c2ccccc2)cc1OC	260720634	HDGYXJFSYYFNFR-OAQYLSRUSA-N	571.671	3.980	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1	260768145	WDCIOENSCGZAJE-JOCHJYFZSA-N	553.681	3.841	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260784927	JWTPLCAQYHEJJC-OAQYLSRUSA-N	545.702	3.726	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260959713	KZALVKOUWSQOIB-OAQYLSRUSA-N	517.692	3.882	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261004936	FUUNQZTUWRJYFC-QGZVFWFLSA-N	512.047	3.886	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCCn3ccnc3)CC2=O)cc1	408581747	UEHPFWLBFUSKEQ-LJQANCHMSA-N	554.445	3.531	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccc(Oc2ccccc2)cc1	408655188	LIHXTNAOWWUQGX-QGZVFWFLSA-N	507.930	3.808	0	40	KHAB	
CCOc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408682768	LOLMIZKIQPQWBK-CIDHXGGFSA-N	524.573	3.848	0	40	KHAB	
Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Br)c(Cl)c4)cc3C2=O)s1	408686421	NBCSDBJQZYPMSN-UHFFFAOYSA-N	535.763	3.859	0	40	KHAB	
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O	409017246	YBDXKSDYVOFKQA-PKTIUJEHSA-N	573.146	3.589	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c2=O)=N1	409019246	QEUKDODEBXOHOI-RTOMEVGKSA-N	615.502	3.813	0	40	KHAB	
CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409103055	AEEFZOHWLNNNFY-QPJBPQEWSA-N	565.692	3.528	0	40	KHAB	
CCOC(=O)[C@H](C)Oc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC	409399445	IUADAJBIZZMPGL-NWRYFCBHSA-N	565.373	3.651	0	40	KHAB	
Cc1ccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](CC(C)C)NC(=O)C2)cn1	643557214	WUVWWZWLTCZGSJ-NRFANRHFSA-N	501.027	3.619	0	40	KHAB	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2	1560411726	HDVSPARFLLPWBO-UCXDOPSKSA-N	575.763	3.701	0	40	KHAB	
COc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)NCCc3ccc(OC)c(OC)c3)cc2c1	880104	ZGOAMUVRFASUTM-QFIPXVFZSA-N	511.644	3.652	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1ccc(CN2CCOCC2)o1	885770	ZIHRJLJZIHQPMD-BKMJKUGQSA-N	541.645	3.991	0	40	KHAB	
COc1ccc([C@H]2C[C@H](CN(N(C)c3ncc(C(F)(F)F)cc3Cl)S(C)(=O)=O)ON2C)cc1	1388714	ODOCRHWNAJGZMM-SJLPKXTDSA-N	508.950	3.752	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	2120431	OVGVMOCFORTJIA-YPKVGQCMSA-N	521.639	3.780	0	40	KHAB	
COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(O)nc(SCC(=O)Nc2ccccc2)n(-c2ccccc2)c1=O	2298944	DFVQZBKWXKQTEM-QHCPKHFHSA-N	545.573	3.946	0	40	KHAB	
O=C(COC(=O)CNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)Nc1ccc(OC(F)F)cc1	3382024	VURCTRDIDYBZQF-UHFFFAOYSA-N	562.172	3.818	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@@H]1c1cccs1	3766362	QOVABTZWJWXZGF-QQYUXEJHSA-N	541.654	3.777	0	40	KHAB	
COc1cc([C@H]2OCCn3c(-c4ccc(Cl)cc4Cl)c4c(=O)n(C)c(=O)n(C)c4c32)ccc1O	9048023	VPNAYRKXHRQODD-JOCHJYFZSA-N	502.354	3.846	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCC(C)C)c1ccc(OC)c(OC)c1	13030531	KPRORBLAGPIMIN-MHZLTWQESA-N	525.650	3.607	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)NCCSCc1c(Cl)cccc1Cl)c1ccc2c(c1)OCCO2	14400155	VSOREDKSODHSOK-UHFFFAOYSA-N	519.472	3.970	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@H](c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3C(C)(C)C)CC2)c1	20084260	OMGMIKKRBDFVGC-RUZDIDTESA-N	515.618	3.527	0	40	KHAB	
CCCCCn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	20235356	PNDGTAOLPHYLTJ-UHFFFAOYSA-N	514.674	3.531	0	40	KHAB	
Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)c1	20490470	NOBBXUPHUGKSQZ-UHFFFAOYSA-N	516.645	3.684	0	40	KHAB	
CCOC(=O)C1=C(C)NC(=O)N(CC(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)[C@H]1c1ccccc1	27232023	JAYFOFFNNPAGBT-NRFANRHFSA-N	527.599	3.978	0	40	KHAB	
CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)S(C)(=O)=O)cc1	59858512	WXZPOQAWFODYTL-IBGZPJMESA-N	531.656	3.988	0	40	KHAB	
CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338550	VQOJGIHTZBDBGC-UHFFFAOYSA-N	516.067	3.614	0	40	KHAB	
O=S1(=O)CC[C@@H](N(Cc2ccc(Sc3ccccc3)o2)S(=O)(=O)c2ccc3c(c2)OCCO3)C1	96346437	AOAFSEFJONTRFX-QGZVFWFLSA-N	521.638	3.580	0	40	KHAB	
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C\[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C	100047822	IJHZGLLGELSZAF-NZAJQASQSA-N	537.654	3.659	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1cccc(OC)c1	100263141	GNZJUDRHUOKKDT-DBLMTGOPSA-N	556.640	3.961	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccc(OC)c(OC)c3)n2CC)c1	107695737	NJYPQHIMKLPABR-ACCUITESSA-N	553.641	3.552	0	40	KHAB	
COc1ccc(CCN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1OC	150372323	GRBSJHFFFZQMLR-HVIPQOSHSA-N	662.719	3.621	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222573901	HBIDBFBWJZCKBW-OAQYLSRUSA-N	524.083	3.755	0	40	KHAB	
C[C@H](C(=O)NCCC1=CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222700213	ZUIYSMJAGIUHFW-XMMPIXPASA-N	569.724	3.510	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	223599837	DXHZJOSTRQKXBS-NRFANRHFSA-N	511.619	3.883	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	223883012	ZQXQANNEKROFHV-IBGZPJMESA-N	503.640	3.630	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224107275	OVNBELRHOUVFAE-IBGZPJMESA-N	509.619	3.701	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224155790	NGEZBOUKWMUJPN-IBGZPJMESA-N	538.508	3.713	0	40	KHAB	
O=C(COc1ccc2ccccc2c1Br)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224313929	GVTGYRJPWNSXCY-UHFFFAOYSA-N	533.444	3.961	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224963106	MLOQVZQGYHMECD-VWLOTQADSA-N	530.735	3.538	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	225560606	BUDWDMIURHMKIE-MHZLTWQESA-N	521.683	3.710	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225626899	KJXQBQVJDMLUII-VWLOTQADSA-N	544.073	3.501	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225702222	SHIVUKPIXMSOCN-QGZVFWFLSA-N	542.471	3.544	0	40	KHAB	
CN(Cc1ccccc1)C(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CN2CCOCC2)C1	257238847	HMTPNMTYCMAPNM-NDEPHWFRSA-N	514.066	3.709	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	261027847	JDBZVNGKFUIANY-MOPGFXCFSA-N	524.083	3.837	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)cc1OC	408605790	KAWZXKSNWUFWBU-FQEVSTJZSA-N	539.654	3.778	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)cc1	408617467	CYFBJKMNQNAKOL-RMKNXTFCSA-N	505.640	3.992	0	40	KHAB	
Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O	408690874	WYSDLRBJOOQSHQ-AWEZNQCLSA-N	535.778	3.981	0	40	KHAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704377	MPRVEXCXCNNMIO-MRXNPFEDSA-N	566.057	3.705	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OCC	408739099	TVQWBEBZJSKHIM-LJJBLSSYSA-N	587.492	3.977	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nnnn4-c4ccccc4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	408990561	KYBYDLJFDKKLIC-HZHYMEEXSA-N	660.734	3.544	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409376925	BXSNVJBCTWHCDN-WUFINQPMSA-N	637.594	3.646	0	40	KHAB	
CC(=O)N1CCCN(Cc2cccnc2)CCN(C(=O)CCc2c(C)nn(C)c2C)Cc2ccccc21	643564715	BVQGZYSSSNPQFV-UHFFFAOYSA-N	502.663	3.652	0	40	KHAB	
CNS(=O)(=O)c1ccc(CCC(=O)N2CCOCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)cc1	643565164	CPIZAMUVCDSEJU-UHFFFAOYSA-N	588.082	3.849	0	40	KHAB	
CCCn1ccc(C(=O)N2CCCN(CC(C)C)CCCN(C(=O)COC)c3ccc(F)cc3C2)n1	643572946	QWHJFRHIMPLOIP-UHFFFAOYSA-N	501.647	3.806	0	40	KHAB	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](CC(=O)O)C[C@@]43O)C2)O[C@@H](C)[C@H]1O	2039905824	KDOFJEYFCOARTO-MFXMGHSQSA-N	576.727	3.840	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(C)cc1	2058926	QVMFUNWXHFCFAW-VZIOXZNFSA-N	555.450	3.795	0	40	KHAB	
CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)ccc21	3414648	LFWKNOVVHGENCG-UHFFFAOYSA-N	551.621	3.639	0	40	KHAB	
CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(OC)cc3OC)o2)cc1	9412833	PEVAHQSJIOYDFV-QGZVFWFLSA-N	500.577	3.959	0	40	KHAB	
COc1ccc(OC)c(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)c3)n2)c1	12550255	UWDNFBJYJMOQQB-HZPDHXFCSA-N	517.629	3.878	0	40	KHAB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	15972582	NCWMIZJSSSWXSP-TUAOVVRQSA-N	504.546	3.538	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1Cl	20234761	AHYRETFAEBXTIS-UHFFFAOYSA-N	514.047	3.888	0	40	KHAB	
CCCCCCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1OC	27021420	HJISCQJTUFRLPD-JJIBRWJFSA-N	507.612	3.626	0	40	KHAB	
COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)c(F)c1F	59331742	QLXISDXARXRELY-UHFFFAOYSA-N	518.920	3.700	0	40	KHAB	
O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59852263	QAVNUNRZTVWWPY-UHFFFAOYSA-N	555.722	3.589	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CS(=O)(=O)N4CCOCC4)cc3)cc2)cc1Cl	60028160	WDSVKIVKQLJSCT-UHFFFAOYSA-N	564.085	3.864	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	60028291	LVHDKFUCUHXIRZ-UHFFFAOYSA-N	573.693	3.631	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2cc(-c3nn4c(CSC)nnc4c4ccccc34)ccc2C)CC1	97956680	NTPCJBXAGUINCT-UHFFFAOYSA-N	540.671	3.579	0	40	KHAB	
C[C@@H]1CCc2c(sc3nc(SCC(=O)Nc4ccc(S(N)(=O)=O)cc4)n(-c4ccccc4)c(=O)c23)C1	100889876	QSMBQYISDJLXSY-OAHLLOKOSA-N	540.692	3.950	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)CSc1nnc([C@H](C)N2C(=O)COc3ccccc32)n1C	101068776	DHEXMZZZMBYEDJ-AWEZNQCLSA-N	563.421	3.946	0	40	KHAB	
CCOC(=O)[C@H]1C(c2ccc(Cl)cc2Cl)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	101460223	DLDWYWNGRFUJDX-KYQOMENCSA-N	542.256	3.541	0	40	KHAB	
COc1ccc(Cc2nnc(SCC(=O)c3c(N)n(Cc4ccccc4)c(=O)n(C)c3=O)n2C2CCCCC2)cc1OC	102615626	USHZEXNIYZUTQE-UHFFFAOYSA-N	604.733	3.857	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	105500584	MRCNNHYPEDCIFI-FBHQFGEZSA-N	557.466	3.968	0	40	KHAB	
COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3ccc(I)cc3C)n2C)cc1OC	107850094	PSILCIXCWMBUSR-UXBLZVDNSA-N	607.474	3.806	0	40	KHAB	
COC(=O)COc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br	164793220	YJAMLGGWJNSSDF-NVNXTCNLSA-N	524.190	3.534	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	197831796	YFACPYIDZLSMNJ-GDLZYMKVSA-N	684.818	3.507	0	40	KHAB	
CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1)S(=O)(=O)c1ccccc1	216248561	PFCQWPRCXYEVCF-UHFFFAOYSA-N	522.608	3.960	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222550317	WMUSSEMACUCWKM-XUZZJYLKSA-N	547.718	3.972	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223103009	GEFRBTSICQBECS-VWLOTQADSA-N	558.100	3.891	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223193409	PMPHWJOLKWZQGS-MHZLTWQESA-N	521.683	3.846	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	223310628	OYMWNRBVMINYLX-UHFFFAOYSA-N	537.704	3.672	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	223968184	BFDSPXXHACGVSC-LJQANCHMSA-N	538.508	3.939	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224028365	AJVYRGOWGZMBGH-SFHVURJKSA-N	613.518	3.542	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224135391	GKOSYZIPJITLNC-MRXNPFEDSA-N	542.471	3.686	0	40	KHAB	
CCc1ccccc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(=O)(=O)c1ccccc1	224542716	DHTPCWDMLZSAIW-UHFFFAOYSA-N	507.656	3.593	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224599707	JZJSVIQVVZWCAR-AREMUKBSSA-N	587.739	3.879	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	225067405	OOFTZLYRTMICPO-QHCPKHFHSA-N	501.693	3.836	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225544645	KDAFUOOOIXNSQS-ZJSXRUAMSA-N	545.702	3.644	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225604379	OIMJEFQZUSDFTF-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1	225668910	QLMKTSAKFNOHLF-QFIPXVFZSA-N	583.707	3.850	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1C	226060661	JBNGKNGVVXOBNV-UHFFFAOYSA-N	505.040	3.834	0	40	KHAB	
O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1	226083231	CDSWZPFUSIMCPG-IBGZPJMESA-N	534.476	3.653	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1cc([N+](=O)[O-])ccc1OCc1ccc(F)cc1	245241531	IAPBVDXSXREIHB-IBIUQVCPSA-N	611.629	3.621	0	40	KHAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCCC2=CCCCC2)cc1	260716799	FZEVFPQACZBKLS-HHHXNRCGSA-N	541.714	3.533	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260936253	YFSOVXIKBXNSQF-JOCHJYFZSA-N	517.692	3.821	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261003312	FPVZEHDFIKNOFM-ROUUACIJSA-N	584.533	3.564	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	261029627	JITRUPOLFVTJCL-UXHICEINSA-N	521.655	3.713	0	40	KHAB	
O=C(O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(Br)cc3)c(I)c2)C1=O	408589688	FMQRTHPZBPAHGM-OVCLIPMQSA-N	557.138	3.610	0	40	KHAB	
COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)c(OC)c1	408655603	HTSNAYKVWJCIDK-ZDUSSCGKSA-N	525.783	3.963	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(F)cc1	408768191	CRMAQWBHRWLUBT-IQYNPEPDSA-N	559.619	3.504	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC	408928075	VSFRLORWSFBCKL-LWUPDDLQSA-N	522.623	3.603	0	40	KHAB	
O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409026520	RHEBWKLWYXJUAX-UHFFFAOYSA-N	572.481	3.718	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409029965	BAYSFLDZPPIYGW-VZIOXZNFSA-N	512.653	3.964	0	40	KHAB	
O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409068136	KHEVUSHQQXWQGG-UHFFFAOYSA-N	560.047	3.743	0	40	KHAB	
O=C(c1cc(COc2ccc(F)cc2)on1)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1	643554532	BXDVREKXWNCHOY-NDEPHWFRSA-N	523.561	3.526	0	40	KHAB	
COc1ccc(OC)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c1	2683220	KNDUTUDVWNNQSO-YMSBRDKKSA-N	524.664	3.926	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)cc1	2775438	MRFFWBPQJOTWHA-UHFFFAOYSA-N	518.624	3.600	0	40	KHAB	
Cc1c(-n2c(-c3ccccc3Br)nn(CN3CCOCC3)c2=S)c(=O)n(-c2ccccc2)n1C	3314562	OHIVCFZZTAFPFV-UHFFFAOYSA-N	541.475	3.920	0	40	KHAB	
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)C3CCC3)nc1[C@H]2CC(=O)Nc1nccs1	4222467	MUNQUAYNQQRCEW-MDFKHGOCSA-N	504.678	3.783	0	40	KHAB	biogenic,in-vitro
CCC(C)(C)NC(=O)[C@@H](c1ccc2ncccc2c1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N	6077438	BIMHAZAWKLCPEU-OAQYLSRUSA-N	520.615	3.654	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2)cc1	6601393	GIJSPEAIWSGCTA-QHCPKHFHSA-N	539.658	3.782	0	40	KHAB	
CN(C)c1ccc(NC(=O)C2(N(C(=O)CN3C[C@@H](c4ccccc4)NC3=S)C3CC3)CCCC2)cc1	8695903	RXDRQEUECYWYIY-DEOSSOPVSA-N	505.688	3.926	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1cccc(F)c1	12710537	BZGGOYJEXISCET-XXICBBBGSA-N	505.587	3.523	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4cccs4)nn3-c3ccccc3)CC2)cc1	13004181	QVOHANLWYJQJGD-UHFFFAOYSA-N	508.625	3.756	0	40	KHAB	
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)cc2c1	19941621	QKOQISVCOQQQDH-YWEHKCAJSA-N	527.673	3.839	0	40	KHAB	
COc1ccccc1N1CCN([C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1	19973223	MMAIFUGPDMTIGA-VWLOTQADSA-N	501.635	3.807	0	40	KHAB	
Cc1nn(-c2ccccc2)c2sc(C(=O)OCCN3CCN(S(=O)(=O)c4cccs4)CC3)cc12	25336247	MMZDUSSPXGPZHD-UHFFFAOYSA-N	516.670	3.620	0	40	KHAB	
CCN(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccc(OC)cc1	39985400	VMYHHMNPIARQJV-UHFFFAOYSA-N	507.656	3.640	0	40	KHAB	
COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	44844285	QCMYFYHJTPYOBS-GOSISDBHSA-N	514.600	3.794	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)Cc1nnnn1C1CCCCC1)OCO3	57642741	FHJFIYNQRDHGAS-UHFFFAOYSA-N	516.558	3.680	0	40	KHAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)Oc2ccccc21	60028879	QWYZKULTPPAPAA-NRFANRHFSA-N	555.556	3.672	0	40	KHAB	
CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2cc3c(cc2s1)OCO3	60210032	UYJNWSGPSNHPOE-UHFFFAOYSA-N	530.672	3.798	0	40	KHAB	
CCOc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	97958447	PRAUVYBHRVLRCY-UHFFFAOYSA-N	553.666	3.932	0	40	KHAB	
CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)Oc2ccccc21	100093968	PVXNCLMDBLLJRT-QFIPXVFZSA-N	536.031	3.697	0	40	KHAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1OC	100308669	BXWFRYHYKBIDLF-HSZRJFAPSA-N	539.658	3.700	0	40	KHAB	
CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)[C@H](C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O	102687094	UXUIXYUAQQLGMD-QEJZJMRPSA-N	506.349	3.979	0	40	KHAB	
COc1cc2ncn(CC(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c(=O)c2cc1OC	102856809	CTQAWXYPABQIGN-UHFFFAOYSA-N	534.563	3.626	0	40	KHAB	
COc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)cc1S(=O)(=O)N1CCOCC1	103027180	TUMSJUACSDRYCQ-UHFFFAOYSA-N	539.441	3.828	0	40	KHAB	
COc1cc([C@H]2c3cc4c(cc3[C@@H](OC(=O)c3ccccc3C(=O)O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	104283437	IXWWPLWYUPGNIQ-YIBJGCDOSA-N	562.527	3.972	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	105019888	FOLZLRRTRFOJBJ-UHFFFAOYSA-N	550.637	3.644	0	40	KHAB	
CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	107564439	UZVZJGXYIFZPIW-QFIPXVFZSA-N	505.600	3.654	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1NC(=O)/C=C\c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	150620018	ORRONHAMKOQNML-QCDXTXTGSA-N	666.572	3.940	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	215938926	KEXZCCVOVBEDFU-UHFFFAOYSA-N	561.657	3.761	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	216305596	CLGPYXFTIYRGRH-QGZVFWFLSA-N	578.540	3.869	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222581895	HIUXXFYAVRHRTR-SIKLNZKXSA-N	508.084	3.871	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	222653889	JOFDWVSGNXKFCU-CQSZACIVSA-N	520.866	3.885	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	222943839	HVRBXHWGZDUDOM-IBGZPJMESA-N	515.582	3.714	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	223052851	QOGZVAZBMYUUMW-INIZCTEOSA-N	544.899	3.730	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223146051	GXLOJBKZVXIAJW-HHHXNRCGSA-N	521.683	3.846	0	40	KHAB	
O=C(NCc1ccco1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223295074	VKLNDCTYZGHCDI-HKBQPEDESA-N	603.697	3.766	0	40	KHAB	
CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	223516788	CPWBAXZTHNJOAR-MUUNZHRXSA-N	537.682	3.832	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223638151	MHZXXSVNDDGFEI-QHCPKHFHSA-N	509.619	3.763	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223925705	NZPZOPDZYSVDSG-INIZCTEOSA-N	544.899	3.667	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223935813	UZQUZHGDIFMZCJ-KRWDZBQOSA-N	514.475	3.930	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224968594	FZEPRPRRFJRIAU-HSZRJFAPSA-N	508.084	3.583	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225250911	KNSGNDGOOWFUAF-HSZRJFAPSA-N	566.120	3.991	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	225381257	LMLCHTUIBIRMCQ-IBGZPJMESA-N	500.020	3.699	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	225428400	SFSGOVDHTRRNLF-LBPRGKRZSA-N	524.829	3.715	0	40	KHAB	
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1NS(C)(=O)=O	225489015	SLSJSJDHWVJWEZ-JWQCQUIFSA-N	534.667	3.884	0	40	KHAB	
Cc1cccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225513363	LFZXCOXLHPYBMR-IBGZPJMESA-N	509.619	3.761	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225569674	RPWRYSBXCVLAHJ-MHZLTWQESA-N	579.719	3.699	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	225583609	AKSFFPHVDXRTHY-HNNXBMFYSA-N	518.438	3.840	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	225682970	DLIZHWZVZLLBEB-SFHVURJKSA-N	512.047	3.743	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3)[C@@]3(C)C=C[C@]21O3	227148153	IBMKJQDYGWCIDC-FDJKWIMSSA-N	508.018	3.934	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1c1ccc2c(c1)OCCO2	230045628	UQRYPVGZWLLCCE-XAOHGYBUSA-N	554.990	3.760	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC)c2ccccc2)cc1	260572056	GVUVQNSUBBSIFB-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260818334	VMSSVLXNMRRHRC-OAQYLSRUSA-N	515.676	3.554	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	260880151	HVYRFBPQDJOOPQ-ROUUACIJSA-N	524.481	3.547	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	260975801	NGYRIXZMJGOYOF-YADHBBJMSA-N	517.692	3.882	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1	408621915	QDZUPIMYWDOUJV-UHFFFAOYSA-N	509.628	3.904	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1	408640157	HXWFNSBRJBPCTO-OSOLHDCESA-N	502.954	3.856	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c(Br)cc1OCC(=O)O	409012162	JBDGODUJRGADJA-LPYMAVHISA-N	604.479	3.696	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)CC1	409377997	LJYBPNONLQPLRX-UHFFFAOYSA-N	509.628	3.840	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)Nc4ccc(C)cc4)c(OC)c3)C2=O)o1	409401941	UMYCQKNKVKBRBI-JAIQZWGSSA-N	549.536	3.502	0	40	KHAB	
CN1CCC(C(=O)NCCCn2ccnc2)(N(CCc2c[nH]c3ccccc23)C(=O)c2ccccc2)CC1	575443903	VGJFTCWRGVGABG-UHFFFAOYSA-N	512.658	3.720	0	40	KHAB	
CC(C)C[C@H](NC(=O)CCc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2)C(=O)O	643577166	HOORVFCSTFIGNV-SANMLTNESA-N	523.674	3.916	0	40	KHAB	
CC(C)CCN1CCOCCOc2ccc(C(=O)NCCN3CCOCC3)cc2Cc2cccc(c2)C1	643580122	KXIGUTFYIDEUSS-UHFFFAOYSA-N	509.691	3.597	0	40	KHAB	
CC(C)[C@@H](CO)NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2	643580921	YNZXPEDMZKUHDX-MUUNZHRXSA-N	503.643	3.830	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(OC[C@H]3CCCO3)cc2)CC(=O)N[C@@H](CC(C)C)C1=O	643584839	KWIGLVXLFHLONR-GGCFSWKVSA-N	636.790	3.601	0	40	KHAB	
CCOc1ccccc1CN(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1	933215	ZDQWTRADNNMXLE-UHFFFAOYSA-N	518.657	3.735	0	40	KHAB	
O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(I)cc1	10010113	NFHGMEGFLIJGDJ-UHFFFAOYSA-N	502.399	3.807	0	40	KHAB	
C[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	12532756	WIDHWFANIJFVOM-VGZDNEPHSA-N	520.991	3.827	0	40	KHAB	
O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)NCCCN1CCCC1=O	14359978	BVYWCLRUSQFREY-UHFFFAOYSA-N	504.534	3.625	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1	15969064	AQAXVSXRTIGQKY-PCEYSVKOSA-N	520.589	3.961	0	40	KHAB	biogenic
O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc2ccccc2c1	16010085	HOTNDFCDXYFCRR-YTEUAAESSA-N	507.521	3.852	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	16692923	RAEYYALDGZVNAD-GJFKPFFXSA-N	522.623	3.604	0	40	KHAB	
COc1ccccc1Cc1nc(-c2ccccc2)nn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c1=S	59364705	FGNLENOTGHPLKF-NQPVIYSZSA-N	639.683	3.530	0	40	KHAB	
CSc1ccc(/C=C2\SC(=O)N(CCNC(=O)CN3C(=O)N[C@]4(C[C@H](C)CC(C)(C)C4)C3=O)C2=O)cc1	97980389	ZASNELPSJGBOBT-RFCXCLDMSA-N	544.699	3.698	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)n2-c2cc(OC)ccc2OC)cc1	97985143	RRLSNIIOVZFFQP-UHFFFAOYSA-N	623.688	3.980	0	40	KHAB	
O=C(Nc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	100526001	AXRWVEQNHQPOTR-HCEFRSPFSA-N	519.557	3.562	0	40	KHAB	
O=C(CN1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C[C@H]2[C@H]2Sc3[nH]c(=O)sc3[C@H](c3ccco3)[C@H]12)Nc1ccc(Cl)cc1	101175805	NLZOBSTUZGCGQY-VBYHGFAZSA-N	542.038	3.795	0	40	KHAB	
Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)c(C)c2oc1=O	102573702	DYNUCIHLRJJBRS-NWQMLPMASA-N	546.664	3.978	0	40	KHAB	
CCc1c(C)sc2nc(-c3ccc(C(=O)N4CCN(S(=O)(=O)c5cc(F)ccc5F)CC4)cc3)[nH]c(=O)c12	102901806	YXELTGFUHYQMJU-UHFFFAOYSA-N	558.632	3.947	0	40	KHAB	
CC[C@H](C)n1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	103006678	PKXNYDZJTPTOAW-SFHVURJKSA-N	557.698	3.870	0	40	KHAB	
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc1S(=O)(=O)N1CCCC1	103038182	NHUOKYNPFHATLM-UHFFFAOYSA-N	535.688	3.685	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(OCC(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)cc2)CC1	222753736	NXJNSXMSPGXZON-MUUNZHRXSA-N	563.676	3.597	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(I)cc1	222929055	IJAHIEXNIHAGTI-CQSZACIVSA-N	500.764	3.877	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223107195	AJSMWUAVLVVNOL-SFHVURJKSA-N	538.508	3.590	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223116050	CSTIHEDYYSBUFP-MHZLTWQESA-N	572.127	3.539	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223422691	ZRHFKIXDOFKFPO-MHZLTWQESA-N	539.673	3.985	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223554705	KLJSYLSKRXWZBL-QFIPXVFZSA-N	517.692	3.618	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	223599976	LMAPANUPNPQXBL-NRFANRHFSA-N	511.619	3.883	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224207746	WVOJEXWKWNLSAE-AREMUKBSSA-N	565.692	3.905	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224352091	PVJKVZGQOWXGJE-MUUNZHRXSA-N	567.683	3.961	0	40	KHAB	
COc1cccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)c1	224502477	PBECLSHVZCKNIZ-HSZRJFAPSA-N	502.976	3.500	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224808046	XMULKWPMQOYBQU-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225015404	VZSFGGNOHOGHBZ-DEOSSOPVSA-N	545.702	3.726	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	225068053	SLQOGUXAPVQYLE-HSZRJFAPSA-N	501.693	3.836	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225107504	SEQIVXOLVZGOTD-RTBURBONSA-N	524.083	3.755	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225203739	VLPHLPOHQAICLQ-QHCPKHFHSA-N	533.666	3.857	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225663809	QEKWEBOQXOSOBY-QFIPXVFZSA-N	517.692	3.800	0	40	KHAB	
O=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)N1CCOCC1	257258220	KSWRXCQCOCRNDW-RUZDIDTESA-N	507.052	3.580	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260860218	HTCYAVSWGPLSHS-HHHXNRCGSA-N	555.672	3.765	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260884713	JLBDIPRHILYPDU-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)Cc1ccccc1	408637272	ZGRFYWWZUONRMM-UHFFFAOYSA-N	502.976	3.585	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(C)c1Br	408683101	HKIJVRKWLOFRDF-ZGJXEWGXSA-N	551.437	3.966	0	40	KHAB	
Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@@H](C(C)C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408683713	NMYBEKFJEOASBS-YDIRCUSSSA-N	523.811	3.724	0	40	KHAB	
C[C@H](NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccccc1	408689110	YHYHOJVPKIRZFL-ADEWIXJKSA-N	508.574	3.688	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n32)c1	408769748	OKBNRHJFLFCCNN-ZGOFBEGVSA-N	541.629	3.900	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(O[C@H](C)CC)c(OC)c3)c2=O)=N1	409038453	OYUHALQHKXPSEW-XONHRPPISA-N	506.624	3.984	0	40	KHAB	
CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCN2CCC(C)CC2)CC(=O)N1	643556113	FGPSACRAZNRBER-QHCPKHFHSA-N	535.129	3.724	0	40	KHAB	
CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)COc3ccccc3Cl)CCO2)C1=O	643556499	KQMHDTGJHCQMMH-HHHXNRCGSA-N	501.023	3.970	0	40	KHAB	
CN1CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCCCc2ccccc2)CC(=O)N(Cc2ccccc2)CC1=O	643574575	AYUKWMFBFIPYGJ-OQBISYOISA-N	703.840	3.531	0	40	KHAB	
CN1CCC[C@@H](CNC(=O)CN2c3cncc(c3)C(=O)N(CC(=O)NC[C@H]3CCCN(C)C3)CCCCCCOc3ccccc32)C1	643584538	CWCHLYXETMHPPR-WDYNHAJCSA-N	647.865	3.531	0	40	KHAB	
COc1ccc([C@H]2CN(Cc3ccccc3)C[C@H]2NC(=O)c2ccc(N3CCN(C)CC3)cc2)cc1OC	2037850020	ICDHVWYEMIDREB-VSGBNLITSA-N	514.670	3.854	0	40	KHAB	
C[C@@H]1CN(C(=O)c2ccc3c(c2)Cc2cccc(c2)CN(C2CCOCC2)CCOCCO3)C[C@@H](C)O1	2037949545	XMOKBWLKHYNTPW-DHIUTWEWSA-N	508.659	3.917	0	40	KHAB	
Cc1ccc(N(CCOC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C2=NS(=O)(=O)c3ccccc32)cc1	681990	NZSMBGQVQITNBE-UHFFFAOYSA-N	567.689	3.982	0	40	KHAB	
CCC(C)(C)n1nnnc1CN(CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(OC)cc2[nH]c1=O	927520	JAHRCOYFDKHIPO-UHFFFAOYSA-N	520.634	3.930	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OCC)c3O)c(=O)n2[C@H]1c1ccccc1	2148425	QBKGUJVZBUZVMZ-SRKIZSPNSA-N	543.439	3.665	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](CC(C)C)N(C[C@H]1CCCO1)C(=O)c1snc(C(=O)NC2CCCCC2)c1N	6134077	GFOSMCOTJZGBKP-NHCUHLMSSA-N	535.755	3.986	0	40	KHAB	
COc1cc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CC=C(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1OC	6239486	DWRKTYAIFLFADC-CUNXSJBXSA-N	546.603	3.729	0	40	KHAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3c(F)cccc3C(=O)OCC)c2=O)=C(Cl)[C@H]1c1c(F)cccc1Cl	8497807	VTMQJOXBYFEVBE-XGHXRCDJSA-N	581.424	3.682	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N/C=C/n3cnc4cc(C(F)(F)F)ccc43)c2)C[C@H](C)O1	12560166	FTBNTXRXRUQEHY-FHQWLQQXSA-N	508.522	3.711	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(Cc1ccccc1OC)C(=O)Cn1nnc2ccccc21	13023439	ZDYUUHSAOHMLHL-AREMUKBSSA-N	500.603	3.910	0	40	KHAB	
COc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1	19940400	HGICYNMQJZLQCU-HHHXNRCGSA-N	513.646	3.936	0	40	KHAB	
CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccco3)C(=O)N12)C(=O)NC1CCCCC1	20643035	RHNGFCSQZHVIPM-FCHUYYIVSA-N	521.643	3.905	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1F)S(C)(=O)=O	22254544	CRFKXXHIDLTYJX-UHFFFAOYSA-N	516.547	3.848	0	40	KHAB	
C[C@@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1	22304661	NLDBGOXXRJBPJM-QGZVFWFLSA-N	507.033	3.816	0	40	KHAB	
COc1cc2c(=O)n(Cc3ccc(C(=O)NC(C)C)cc3)c(=O)n(Cc3cccc(C)c3)c2cc1OC	35427962	PZNIZLLRKDFUHU-UHFFFAOYSA-N	501.583	3.724	0	40	KHAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCCN(c3nc(C(F)(F)F)nc4ccccc34)CC2)cc1	95948964	ZYTVPLYSTNHNCS-UHFFFAOYSA-N	508.522	3.726	0	40	KHAB	
O=C(OCCn1cc(S(=O)(=O)c2ccccc2)c(=O)n(-c2ccc(Cl)cc2)c1=O)c1ccc(Cl)cc1	101412066	OCBJDLSOLKLASR-UHFFFAOYSA-N	545.400	3.996	0	40	KHAB	
CC(=O)O[C@H]1[C@@H](n2ccc(O)nc2=S)O[C@@H](COC(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccc(C)cc1	103004590	PMFZESFCGSFNDS-RBVMOCNTSA-N	538.578	3.847	0	40	KHAB	
Cc1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c(=O)n(-c2ccccc2)n1C	113945385	IOTHVLZGNGLWBF-QGZVFWFLSA-N	537.469	3.972	0	40	KHAB	
COC(=O)c1cc(NC(=O)C[C@@H](c2ccc(OC)cc2)N(C)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	216511120	YETMNHZDPUBMGZ-DEOSSOPVSA-N	540.594	3.659	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCNc3ccnc4cc(Cl)ccc34)C2)cc1C	222533585	PAOXVOCQMYJYPY-GOSISDBHSA-N	517.051	3.834	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1	222966188	XZWFFUSBRYGBQJ-OAQYLSRUSA-N	593.702	3.531	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223242193	BSOPBIPSHZXLPN-QFIPXVFZSA-N	517.692	3.800	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)ccc2Cl)c1	224220148	ZRQZAUUYOVKZMW-UHFFFAOYSA-N	566.101	3.817	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	225035549	JTMYHFISXYBTMC-QFIPXVFZSA-N	517.692	3.802	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225319439	ORORSCZDYYNAEK-AREMUKBSSA-N	529.703	3.880	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225345545	NJAFQAMXSUVMMS-SANMLTNESA-N	529.703	3.880	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225620619	ZBKHECDJNPFECZ-OAHLLOKOSA-N	518.438	3.840	0	40	KHAB	
COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@@H]54)[C@H]23)ccc1O	248139758	QOWZOEVOOCSEAK-XWWMBOKLSA-N	506.605	3.829	0	40	KHAB	
CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N3CCCC3)cc1)O2	260886015	CIUUTXUCWYWYBV-GDLZYMKVSA-N	627.785	3.920	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260920703	HBNULJVZNKXORZ-HXUWFJFHSA-N	521.655	3.570	0	40	KHAB	
CNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2C)cc2cc(Br)ccc21	408576844	NYPXVUFGFIRCBV-UHFFFAOYSA-N	508.170	3.543	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2cc(C)cc(C)c2)cc1OC	408629699	GJATXNBZKPXVNG-UHFFFAOYSA-N	509.584	3.501	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1	408641817	NDJMJDDKAYQGBL-OSOLHDCESA-N	547.405	3.965	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1cccc(OC)c1	408825739	FJVXWSNFSHUFHF-VFHYMGCCSA-N	540.597	3.642	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409036739	LZPYNELMWTXMSM-CWJUKMOQSA-N	624.712	3.546	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4c(OC)cc(OC)cc4OC)c(=O)n32)cc1	409050354	UXUXXVKOODVGLL-KMBIYUNPSA-N	552.649	3.611	0	40	KHAB	
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O	409070779	OWQJAEMIJPQVRD-FHXOWUIVSA-N	504.948	3.964	0	40	KHAB	
COc1cccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1OCC(=O)Nc1ccc(F)cc1	409095202	AAFFUHODOPKVOD-HYARGMPZSA-N	532.528	3.692	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@H]1c1ccc(F)cc1	409169658	QTLCZEDVMLNUCF-STEKTNRRSA-N	572.662	3.515	0	40	KHAB	
CCOC(=O)c1ccc(COC(=O)CN2C(=O)c3ccc(C(=O)OCc4ccc(C(=O)OCC)cc4)cc3C2=O)cc1	409180127	PJJKQLIQKSZCHT-UHFFFAOYSA-N	573.554	3.736	0	40	KHAB	
COC(=O)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1	409330223	JYAXFEHFRGMOQN-MHWRWJLKSA-N	522.320	3.753	0	40	KHAB	
O=C1CN(Cc2ccccc2)Cc2ccc(C(=O)NCCCCn3ccnc3)cc2OCCCCCN1	643573053	OSJSVINIALUXAE-UHFFFAOYSA-N	503.647	3.774	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC(C)C)cc3Cl)c(=O)n2[C@H]1c1ccc(O)c(OC)c1	684748	KQNXRBAOVXRLFM-ZYDFGXJWSA-N	559.040	3.572	0	40	KHAB	
COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(I)c(C)c3)C2)cc1	1463562	ACNCFTANSSXXIO-HNNXBMFYSA-N	557.410	3.817	0	40	KHAB	
O=C(CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1	2975322	CGWUUHPZRYPGKV-UHFFFAOYSA-N	521.517	3.707	0	40	KHAB	
Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1	3217294	VKLORMBINYZUAT-UHFFFAOYSA-N	539.448	3.697	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	3667577	VAGATPPQJOLDHM-WLJFKGHSSA-N	573.465	3.587	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)cc1	6279856	VZKVOGZYKIOGGO-VWLOTQADSA-N	515.643	3.934	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	8400224	JDCHOLOMJOZNGV-QTTRZTASSA-N	618.664	3.871	0	40	KHAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(OC(C)C)c(OC)c3)c2=O)=C(C(=O)OCC)[C@H]1c1ccc(OC(C)C)c(OC)c1	8448562	ZFXZKIZPNWHVCC-NIXSXDNJSA-N	652.766	3.532	0	40	KHAB	
CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1	8828610	FLRXYRNGQMXICL-NDEPHWFRSA-N	527.629	3.899	0	40	KHAB	
CCOCCCNC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccccn1	9720364	LDOQFTJNHOYCNO-AREMUKBSSA-N	505.571	3.745	0	40	KHAB	
COc1ccc(CN2CCN([C@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C3CCCC3)CC2)cc1	19826275	MHPOLXREIBTGPO-HHHXNRCGSA-N	513.646	3.854	0	40	KHAB	
COc1ccc(CN(C)C(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1OC	20043871	HMMGAXRKEHKXIR-XMMPIXPASA-N	517.003	3.972	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C	22247425	FDFWCPKMCXYCST-AREMUKBSSA-N	525.646	3.771	0	40	KHAB	
CSc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C(=O)N1CCC(C)CC1	26118800	HRMQVHCZHFTDTA-UHFFFAOYSA-N	531.700	3.516	0	40	KHAB	
CC(C)c1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1	33936859	CCAPCFJRWHXTAA-NYULUDCUSA-N	519.646	3.599	0	40	KHAB	
CCOc1ccccc1CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	38757263	FTEFAEQBKOAAID-UHFFFAOYSA-N	502.564	3.753	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	100174380	MWOVKSYSAJGBLZ-XSZPGNIMSA-N	544.585	3.765	0	40	KHAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cc(Br)ccc21	100872536	ITBVBSZVZHKTRU-GRITWOACSA-N	568.515	3.651	0	40	KHAB	
O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc(Oc2ccccc2)cc1	101264775	LSFXYKRNODUSOK-MHZLTWQESA-N	595.622	3.976	0	40	KHAB	
COC(=O)[C@H](CCC(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O	103241322	DIPPEYCDTCRFOI-PFKPZCCCSA-N	529.630	3.661	0	40	KHAB	biogenic,in-vitro
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)CSc1nnc([C@H](NC(=O)OC(C)(C)C)C(C)C)o1	103494052	SMOQRYGCGRTZCB-PZJWPPBQSA-N	543.646	3.991	0	40	KHAB	
CCOc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCC(=O)Nc1ccccc1	150350503	KQRALRPZXKVBRH-UHFFFAOYSA-N	704.625	3.990	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222582829	HYSYYFQRPICBAS-HSZRJFAPSA-N	522.067	3.641	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222774652	ASXBRZFPVZPOTJ-MHZLTWQESA-N	597.709	3.775	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222867028	PYVXSFGMOQSIRG-JOCHJYFZSA-N	554.507	3.556	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223038274	RXQWJLUKQVMYRW-KRWDZBQOSA-N	554.507	3.556	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	223077571	XCNORWWATONEPC-IBGZPJMESA-N	568.534	3.947	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223484399	GNOVCTRMCFOGLB-MUUNZHRXSA-N	568.715	3.832	0	40	KHAB	
CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(OC)c(C(=O)N4CCCCCC4)c3)n2)cc1	223596048	MMUOSXDYYZMRAO-UHFFFAOYSA-N	528.631	3.981	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223907698	GDAOODYAQPOTFG-SFHVURJKSA-N	543.517	3.776	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	224053775	QRKOZEVRZZPCHE-HSZRJFAPSA-N	507.656	3.786	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2cccc(C(F)(F)F)c2)cc1	224206552	IZLWVZWXDAGRTQ-UHFFFAOYSA-N	599.653	3.655	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224316332	WWHRQBDGTNZTCT-AREMUKBSSA-N	583.682	3.877	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(CN4CCCC4)cc3)Oc3cc(C)ccc32)cc1	224506195	YOEXCGXYPUXPHA-NDEPHWFRSA-N	535.666	3.872	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225159890	GQXIIVICYOQNQE-GOSISDBHSA-N	507.603	3.597	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225185985	RZSHMDJLHWWUIU-GOSISDBHSA-N	556.498	3.996	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	225544675	FFBVOKOKWLDVTI-SFHVURJKSA-N	526.080	3.554	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225630249	RTEWGSHHKXRODZ-XMSQKQJNSA-N	552.093	3.947	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225757503	AIPHCBFSMSDFSP-FDDCHVKYSA-N	568.534	3.946	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)c1	226021947	OTLMMBANLDXSLO-UHFFFAOYSA-N	540.038	3.525	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2c(OC)cccc2OC)Cc2ccccc2)cc1C	226060748	VPJZACYJZHTJSL-UHFFFAOYSA-N	512.628	3.918	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]5Sc6[nH]c(=O)sc6[C@H](c6ccc(F)cc6)[C@H]45)[C@H]3C2=O)c1	245227302	AXFWFOFSPNAPJW-MHZVTLSYSA-N	549.649	3.996	0	40	KHAB	
CCOC(=O)C1=C[C@H]2[C@@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@@H]3[C@H]1[C@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@H]21	245231440	CNHKOPBFZVYGQI-JKORXLELSA-N	722.273	3.556	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260794908	OEFSWJWSBWPBEU-GOSISDBHSA-N	566.518	3.700	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	260971975	MNZWCCUCBORBAH-RTWAWAEBSA-N	517.692	3.917	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)N1CCN(Cc2ccccc2)CC1	408555288	AEMXMTZICNPJEP-UHFFFAOYSA-N	544.471	3.973	0	40	KHAB	
Cc1c(Br)ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1C	408685201	QHHKAWYFGYGOOA-IQUZMVKNSA-N	505.409	3.603	0	40	KHAB	
Cc1cc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Br)c(C)c4C)cc3C2=O)no1	408690931	XGXPOCDNOIFLHN-UHFFFAOYSA-N	512.316	3.958	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(C)n(C)c4C)c(=O)n32)c1	408858340	OLDZJHXYTRKFMR-OCEWKHMESA-N	512.635	3.838	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408988927	SEJMMJUTYZQHIL-VVNKCDPRSA-N	615.502	3.893	0	40	KHAB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=c1/sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N=2	409019219	QAHPVYXWUZDJCX-VJKPHSSJSA-N	549.052	3.831	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(OCC(=O)OC)c(I)c3)c2=O)=N1	409043670	YZHYZMSVRKQDGD-BHSBJAHRSA-N	744.345	3.559	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)N5CCCC5)c(OC)c4)c(=O)n32)c(OC)c1	409150817	DWWYPTQRVXDCBX-MJASDKGPSA-N	668.772	3.901	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(I)cc3)CC2)cc1C	409345490	JEPDAKKDUZBTSB-UHFFFAOYSA-N	514.385	3.648	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)c2ccc(F)cc2)cc1	409411002	SDAXROBPNQTJMM-UHFFFAOYSA-N	515.582	3.908	0	40	KHAB	
CN1C(=O)C2(CC2)NC(=O)CC[C@@H](C(=O)NCC(C)(C)c2ccc(F)cc2)NC(=O)c2ccccc2OC[C@@H]1Cc1ccccc1	643569804	DKGDDXDXFPEWOW-YTMVLYRLSA-N	628.745	3.909	0	40	KHAB	
CCN1CCCCCCCCO[C@@H]2CN(C(=O)Cn3nc4ccccc4n3)C[C@H]2Oc2ccccc2C1=O	643582037	JBXZYTUQBHSYBA-KAYWLYCHSA-N	519.646	3.923	0	40	KHAB	
COc1ccc(NC(=O)CN2CC[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)cc1Cl	2037879229	GYQRSZJDHYEPKI-HNPKZYAISA-N	609.167	3.968	0	40	KHAB	
CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1[C@@H](C)NC(=O)c1cccc(C)c1	2143496	QJBYQFIVLVNNKQ-OAHLLOKOSA-N	526.688	3.867	0	40	KHAB	
COc1ccccc1CNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O	2967365	RDIWHUKQHPOWRU-QHCPKHFHSA-N	566.643	3.692	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cccc(C(=O)NCc3cccc(Cl)c3)c2)c(=O)n(-c2ccccc2)n1C	3215371	GXHBESKNHUHRIP-UHFFFAOYSA-N	511.003	3.869	0	40	KHAB	
CN(Cc1ccccc1)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl	3241255	YEKDYOUYVBJBDP-UHFFFAOYSA-N	501.004	3.976	0	40	KHAB	
COC(=O)c1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)n2)cc1	3422361	FFZDPGIMVPKBQO-UHFFFAOYSA-N	557.650	3.797	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(F)cc2)CC1	9382541	UIYMETCXHQJJKC-UHFFFAOYSA-N	508.579	3.948	0	40	KHAB	
COc1ccc(Nc2cc(C)nc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)n2)cc1	11027537	GOKAKCMWQOXDBB-UHFFFAOYSA-N	518.437	3.811	0	40	KHAB	
CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC)c4ccccc4)cc3)c2C(N)=O)C1	12378211	AEFOFAWVOWBQPA-UHFFFAOYSA-N	512.657	3.693	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2F)cc1	12487588	CUFOHWFCLPCUSA-VWLOTQADSA-N	505.502	3.841	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)cc1	12702665	VZVYDDSIVBFFQA-SANMLTNESA-N	502.619	3.925	0	40	KHAB	
Cc1cc(Cl)c2c(c1)[C@]1(N[C@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	15959789	RBSVJJVZWFLJPK-IDCDSMMUSA-N	515.997	3.560	0	40	KHAB	biogenic
COc1ccc([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1OC	20007437	FXPKHWXGGFYECR-DENIHFKCSA-N	512.628	3.788	0	40	KHAB	
COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1	26120704	NIAYXEXYCZRXCM-UHFFFAOYSA-N	519.689	3.992	0	40	KHAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	44791689	OAPZRNNZEJONAO-UHFFFAOYSA-N	513.641	3.695	0	40	KHAB	
CC[C@H]1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	44900341	AWJLFKXZOPMGHF-QFIPXVFZSA-N	514.530	3.762	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	70705385	ZNUNINODJIXIFE-YRIIQKNPSA-N	554.990	3.914	0	40	KHAB	biogenic
CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](CC(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712299	WYTBNTYMOWVVMI-HICLHYEGSA-N	532.600	3.969	0	40	KHAB	biogenic
CCOc1ccccc1-c1nnc(SCC(=O)Nc2sc(C(=O)N(C)C)c(C)c2C(=O)OC)n1CC	97945574	DHNOIMDIYFZFLH-UHFFFAOYSA-N	531.660	3.953	0	40	KHAB	
Nc1c(Cl)cc(-n2c(=O)c3cc4c(=O)n(-c5cc(Cl)c(N)c(Br)c5)c(=O)c4cc3c2=O)cc1Br	97948983	NUPYMYGLGXWXIU-UHFFFAOYSA-N	625.060	3.887	0	40	KHAB	
CCCN(C(=O)COC(=O)c1sc2ccccc2c1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	97982434	PGAJOBNKBGWXLO-UHFFFAOYSA-N	527.002	3.635	0	40	KHAB	
COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC	98045575	FTQDSPRXMXHMKC-DEOSSOPVSA-N	547.608	3.965	0	40	KHAB	
CC(=O)NC(=S)Nc1ccc(NC(=O)c2cc(I)ccc2I)cc1	100320025	CFBRNQQNDCIYJD-UHFFFAOYSA-N	565.174	3.981	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1	105499344	ZATRRMIRBGUERC-JCAJYURWSA-N	575.506	3.997	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccc(Cl)c2C)cc1	108882311	OIZBYKJPCVCOMI-UHFFFAOYSA-N	578.112	3.812	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(I)c1OCc1ccccc1F	214640461	UZMRUHJGCUEONP-UDWIEESQSA-N	612.417	3.913	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	222512208	YQMPXLOWLMFRIK-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222651041	QOJFUPBXKUIFME-JOCHJYFZSA-N	509.619	3.843	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCCCOC)cc1	223019072	BGPFMNXCRBDENH-LJAQVGFWSA-N	565.736	3.710	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1ccccn1)c1ccccc1)Cc1ccccc1	223298895	ZKGSOILHYWUBNP-SSEXGKCCSA-N	556.688	3.930	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223300259	SNBZHDSFVSLBRA-JOCHJYFZSA-N	531.675	3.602	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223321516	BDWWKAIQGJUOOT-IBGZPJMESA-N	520.866	3.821	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223423284	KZZOVEIJCQQAOJ-JOCHJYFZSA-N	505.656	3.931	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223903978	GQLSPCXQRXYPDP-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223940116	LWULVYVSUAESOH-QGZVFWFLSA-N	514.475	3.930	0	40	KHAB	
CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCC1)c1ccc(OCc2ccccc2)cc1	224771778	BHHOVQCLNCPJIR-UHFFFAOYSA-N	507.656	3.944	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	224971420	DZCYZCYTTKMXFF-NDEPHWFRSA-N	567.683	3.959	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225015898	NWYGLEXKGXOKQZ-DEOSSOPVSA-N	503.640	3.848	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225183421	HJAVQPWMIVTLOE-HSZRJFAPSA-N	531.675	3.604	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225219414	KGFDBCKINVRSTM-NRFANRHFSA-N	520.051	3.598	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	225433337	GDLBPXQINNAMLZ-RUZDIDTESA-N	501.693	3.952	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	225451113	LVYHOJVYKBYJAA-QGZVFWFLSA-N	524.481	3.502	0	40	KHAB	
Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(-n2cnnc2)c1C	225681978	NMRZIWQTQLGVQI-RPBOFIJWSA-N	500.632	3.713	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260794985	OJSYLGVROLIFIN-OAQYLSRUSA-N	515.676	3.718	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	260860780	TUPFJBORKGEIFN-JOCHJYFZSA-N	507.656	3.650	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1	260863030	UUPPXHRAVGTXHT-OAQYLSRUSA-N	514.475	3.875	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	260909188	FOYBPXBQCBUMEL-MOPGFXCFSA-N	524.083	3.755	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261012739	HCHNNNWFYOSSCC-GOSISDBHSA-N	568.534	3.864	0	40	KHAB	
Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1	408659522	SSOCJDZRKKTXNV-GFCCVEGCSA-N	543.201	3.740	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)cc1Br	408690259	UOJFBDCODBDMQH-MXRFJIIXSA-N	551.437	3.966	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2	408703506	SXHRWVGOCKJDDY-UHFFFAOYSA-N	519.472	3.970	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1	408774247	BPCSKWTXWANHEJ-HVQRGMKJSA-N	511.669	3.959	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408912463	QMGQSEMSLGICFC-WLGHQHAYSA-N	522.623	3.523	0	40	KHAB	
O=C(O)COc1ccc(Br)cc1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2F)C1=O	408932011	AUADZXUJYXQAAP-PXNMLYILSA-N	509.309	3.727	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)s3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035555	PZSZIJZYDWZMFS-UQQMVDRBSA-N	621.531	3.573	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035571	JIAGTYYOJUNLOI-FSFYKJEYSA-N	589.670	3.539	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3OC)c(=O)n2[C@H]1c1ccc(Cl)cc1	409101289	AXHDUQITBMPKKM-ZDGAQAAHSA-N	556.084	3.783	0	40	KHAB	
CC(=O)N1CCCN(c2ncccn2)CCN(C(=O)COc2ccccc2-c2nc(C)no2)Cc2ccccc21	643554703	OBPKDHZXOYDGFI-UHFFFAOYSA-N	541.612	3.506	0	40	KHAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCC[C@@H]1Cc1ccccn1	643558476	NBRKBCARPKPQDB-AREMUKBSSA-N	504.675	3.619	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cc(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)N(CC)CC)c2)ccc1Cl	973134	TXUQIMOLEOJKNH-UHFFFAOYSA-N	557.543	3.887	0	40	KHAB	
COc1ccccc1N1CCN([C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2Cc2ccco2)CC1	1382043	VIXLBMKDCHWUGU-MHZLTWQESA-N	525.613	3.693	0	40	KHAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(C(C)C)cc3)c2=O)=C(C(=O)OC)[C@@H]1c1ccc(C(C)C)cc1	2051435	UOCGVQLJQAZWGC-HDMRQQGGSA-N	546.689	3.797	0	40	KHAB	
COc1cc([C@@H]2c3cc4c(cc3O[C@@H](NNS(=O)(=O)c3ccc(C)cc3)[C@H]2C)OCO4)cc(OC)c1OC	5956795	IHRHBTUTNJIKMJ-XMILDSSWSA-N	542.610	3.719	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1ccc(OC)c2ccccc12	8854691	HURFFFRCSHQNDT-XSZPGNIMSA-N	500.576	3.666	0	40	KHAB	
CC(=O)Oc1cc(OC(C)=O)c2c(C)c(CC(=O)NCCc3c[nH]c4ccc(Cl)cc34)c(=O)oc2c1	9341522	XEJFSSLSHNBGOI-UHFFFAOYSA-N	510.930	3.988	0	40	KHAB	
COc1ccc(C(=O)COC(=O)c2ccc(NC(=O)CCC(=O)OCC(=O)c3ccccc3)cc2)cc1	9445896	OJQGEDYRSOTJGM-UHFFFAOYSA-N	503.507	3.880	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F	12481118	MBQDIQGUFUEHSS-RXFWQSSRSA-N	505.525	3.779	0	40	KHAB	
O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1	12489217	DDWYESJSLRFCEX-DHLKQENFSA-N	509.603	3.682	0	40	KHAB	
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	12587210	PSKWNCOMRLVPAV-UHFFFAOYSA-N	500.598	3.865	0	40	KHAB	
O=C(Cc1ncc(C(F)(F)F)cc1Cl)NCCN1CCN(C(=O)Cc2ncc(C(F)(F)F)cc2Cl)CC1	12955954	UAEQHFHSWJTNTC-UHFFFAOYSA-N	572.337	3.867	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OC)=C(C)N=3)ccc1OC	16688819	MABXFNWLAOCHEG-LWUPDDLQSA-N	506.624	3.939	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)ccc3[nH]c2=O)N2CCc3ccccc3C2)cc1	20079978	NCJDPULAXKNBDW-HHHXNRCGSA-N	508.582	3.728	0	40	KHAB	
CCOC(=O)C1=C(C)NC(=O)N(CC(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)[C@@H]1c1ccccc1	27232016	JAYFOFFNNPAGBT-OAQYLSRUSA-N	527.599	3.978	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCC3)cc2)c2ccccc2)cc1OC	44871501	UIFOXUKJFBQYID-UHFFFAOYSA-N	523.655	3.811	0	40	KHAB	
CCOC(=O)c1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(C)cc2Br)c1C	71327066	NRQMILAIHCXYEG-UHFFFAOYSA-N	500.353	3.725	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)ccc2N2CCOCC2)cc1	103011910	YBBANZROUGQXIC-SANMLTNESA-N	604.685	3.905	0	40	KHAB	
CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(OC)c(Br)c4)cc3)nn12	105304117	XGYNHUSSAGOJHA-UHFFFAOYSA-N	531.461	3.991	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	106351614	NWPWFPUDYSILFN-GOSISDBHSA-N	524.430	3.808	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCO[C@@H](c4ccccc4)C3)c(=O)cc1[C@@H](NC(C)=O)CC2	108450615	CJQNIKSPKTXIOK-ABYGYWHVSA-N	587.673	3.875	0	40	KHAB	biogenic
CC[C@@]12C=CCN3CC[C@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@@](O)(CC)C7)c(OC)cc5N(C=O)[C@H]4[C@@](O)(C(=O)OC)C1)[C@H]32	150399927	NQOBDFYRXCOLSX-IFMLYEKPSA-N	766.936	3.976	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222489867	FFLQTUDBQBMPTD-PXDATVDWSA-N	575.728	3.735	0	40	KHAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)cc1	222665953	APNYQHBMSPKCFS-UHFFFAOYSA-N	523.611	3.604	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222917305	KPWCSYBLXAITKH-FQEVSTJZSA-N	572.083	3.860	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222965092	LKMTYUDAXVJXNQ-GOSISDBHSA-N	513.582	3.805	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223231482	SHPZVVSWDAOPGP-KRWDZBQOSA-N	514.475	3.948	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223753601	KULHGPYRHPZDSJ-HFZDXXHNSA-N	565.667	3.915	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223850938	ZVXQGOHZDLHTGT-AWEZNQCLSA-N	550.892	3.975	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224153964	AARQFFCSPUSMCP-IBGZPJMESA-N	538.508	3.713	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224499557	NYXCWKSEVZEBKN-JOCHJYFZSA-N	542.485	3.906	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224689147	ROMYLXKKKFXLAD-INIZCTEOSA-N	636.350	3.762	0	40	KHAB	
Cc1ccc(OCCNC(=O)CCCN(c2ccc(I)cc2C)S(C)(=O)=O)cc1C	224836053	AGTCGCDBBVBAHS-UHFFFAOYSA-N	544.455	3.958	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	224876455	JGPOLQUYXJBJEM-HXUWFJFHSA-N	505.656	3.878	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	224997831	QSSPGCUFNJMREU-QFIPXVFZSA-N	517.692	3.802	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224999141	DXOJTXJOVWYCBP-OAQYLSRUSA-N	525.671	3.520	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	225199384	SJKWMRVMIXYSFE-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
CCc1ccc(N(CCCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	225467663	MZAYQIKGTGHZPF-SFHVURJKSA-N	538.508	3.721	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225537534	JYUXHLIYESWUKC-JTHBVZDNSA-N	517.692	3.800	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	225544642	FFBVOKOKWLDVTI-GOSISDBHSA-N	526.080	3.554	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225659804	UPIGADXKUZQJSQ-IBGZPJMESA-N	554.109	3.845	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225757315	FTUDATXBUMNEMM-PGRDOPGGSA-N	524.083	3.837	0	40	KHAB	
CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc4c(c3)N(S(=O)(=O)c3ccc(Cl)cc3)CC4)ccc21	225842799	TUKLRQBFFVEEKL-UHFFFAOYSA-N	532.043	3.666	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)CN(CC)S(=O)(=O)c3ccc(OCC)c(Cl)c3)cc2)CC1	226067746	XTQGHYLEUFZMJQ-UHFFFAOYSA-N	509.024	3.983	0	40	KHAB	
CC(C)N1CCC(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)CC1	257209422	BQHLXQQZJCTFNC-MHZLTWQESA-N	506.087	3.697	0	40	KHAB	
O=C1NC[C@@H](Cc2ccccc2)NC(=O)C2(C/C=C/COc3ccccc31)CCN(C(=O)C1CCOCC1)CC2	257273233	NFTLZPYMCMMOAI-HFPKFUSDSA-N	545.680	3.518	0	40	KHAB	
CCn1nc(C(C)C)cc1C(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257277166	NWSQTHDPRDOWQH-CPJSRVTESA-N	516.086	3.754	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260727137	IHUNNZIBZPGVEM-JOCHJYFZSA-N	517.692	3.800	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260790110	LOFCULCQBGDHJT-GOSISDBHSA-N	566.518	3.700	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(OC)c1	260863399	BWQYUBMJXCKSNB-QGZVFWFLSA-N	574.527	3.966	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	261017119	HTTBARBKXCTRHV-OALUTQOASA-N	568.534	3.864	0	40	KHAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc(C(=O)OC)c1	408584316	OASUNTOSYSWJGU-UHFFFAOYSA-N	526.567	3.695	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1cc(C)ccc1OC	408618810	FZTBWTRYJPQRFD-UHFFFAOYSA-N	542.610	3.950	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCN(c2ccccc2F)CC1	408636469	QSNYXOYZPLSBIJ-UHFFFAOYSA-N	525.646	3.725	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(OC)c(Cl)c3)S(C)(=O)=O)cc2)cc1	408712284	HHEXXKZHRZAECB-MRXNPFEDSA-N	568.073	3.951	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4c(OC)ccc5ccccc45)c(=O)n32)cc1OCC	408943865	ZGPMQLSAXWIUBS-WYRUCBEGSA-N	544.629	3.977	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OC)c(Cl)c3)c2=O)=N1	409021472	JNGAWDGIYJHBAO-SEXPAEGTSA-N	541.025	3.969	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)CC1	409062728	ZUTYMMZXXDJCKE-UHFFFAOYSA-N	511.619	3.682	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(I)c3)c(=O)n2[C@@H]1c1ccccc1OC	409095882	IWTKFQOXLPCULG-JDCXBEBJSA-N	587.483	3.717	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc(Cl)c1O	409195319	HOCUSDLAVJIYKN-MOSHPQCFSA-N	517.991	3.956	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1Cl	409367286	QACNTSOWUWSYEE-UHFFFAOYSA-N	512.459	3.752	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccccc2Cl)ccc1OC(C)=O	409380682	PNQILHYYWLXHBG-FTJBHMTQSA-N	643.985	3.682	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409411822	LQEVXSPLHGRVLI-UHFFFAOYSA-N	577.011	3.764	0	40	KHAB	
COc1ccc(CN2CCOC[C@](O)(COc3ccc(F)c(C)c3)C2)cc1OCCCn1ccnc1C	585281218	HEHVJSMVMZNRKT-NDEPHWFRSA-N	513.610	3.759	0	40	KHAB	
COc1ccccc1C(=O)N1CCC(c2nc(=O)c3nnn(Cc4ccc(C(C)(C)C)cc4)c3[nH]2)CC1	1324724	FMHCEHCJCCNTBD-UHFFFAOYSA-N	500.603	3.889	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1	6973722	LLPXZPWGLLGIKM-HSZRJFAPSA-N	533.585	3.676	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	8443370	KETQTWRPOGEMQL-KMBIYUNPSA-N	574.611	3.774	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CCC(=O)NCc4ccco4)C(=O)N23)c1	8608486	CHASMBIZHLONCG-NRFANRHFSA-N	561.620	3.724	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)Nc2ccccc2N2CCOCC2)c1	8670947	RHOHTDSEZCCSBE-UHFFFAOYSA-N	500.665	3.796	0	40	KHAB	
Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)c1	9193807	MBARMTRSKRMBDN-IRPSRAIASA-N	529.616	3.987	0	40	KHAB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)c1	12474197	ABEBNYXIMCNMPP-QHCPKHFHSA-N	521.643	3.984	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1	12701954	URGVFQKCGUUELR-AZGAKELHSA-N	520.609	3.595	0	40	KHAB	
O=C(Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	15081003	NRDVQPPFAVOZEE-XMMPIXPASA-N	523.014	3.890	0	40	KHAB	
CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)O	17045533	BTVGCEKXCBYAQS-VWPQPMDRSA-N	512.632	3.763	0	40	KHAB	biogenic
Cc1cc2oc(=O)cc(COC(=O)c3cccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)c3)c2cc1Cl	18008950	RKXFRJCKRLZFQY-IYBDPMFKSA-N	505.976	3.910	0	40	KHAB	
O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1cccc(I)c1	25390160	OUZBDIBHOHNZIJ-UHFFFAOYSA-N	511.319	3.725	0	40	KHAB	
COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2ccc(Cl)cc2)cc1OC	27100748	XEEGYQLPKBVTON-JOCHJYFZSA-N	501.004	3.789	0	40	KHAB	
COc1ccc([C@H](CC(=O)N2CCOCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc1O	96115820	BYJWYAKSIHEZSP-IBGZPJMESA-N	517.534	3.966	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	97971054	JDCHOLOMJOZNGV-BIWBSIMWSA-N	618.664	3.871	0	40	KHAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1NS(=O)(=O)c1ccc(F)cc1	97982880	VZDOAPCYQBMJFV-UHFFFAOYSA-N	554.021	3.553	0	40	KHAB	
O=C(CSc1ccc(Br)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	103100878	YPKCQSUZNUGSJH-UHFFFAOYSA-N	540.505	3.801	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1ccc(F)cc1	111470816	OQZJAMZGRNXMKF-IYMWYRQMSA-N	561.429	3.717	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1	140043166	CTVLOLDOFDOGNR-UHFFFAOYSA-N	590.699	3.684	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	215995830	QGPAPGNDMMHLBC-UHFFFAOYSA-N	633.745	3.730	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NCc4ccc(OC)cc4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)cc1	222005525	YKFDGNKSRMIKDO-IXOGJWKFSA-N	587.717	3.552	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222518622	KUYOXMDJNMKUKC-FDDCHVKYSA-N	568.534	3.946	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cc(C)ccc4OC)C3)cc2)CC1	222549591	KJVDEAFRCFYAIN-LJQANCHMSA-N	500.617	3.638	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC)c2ccc(F)cc2)cc1	223399073	QEMIVEJELUWUJF-MHZLTWQESA-N	571.671	3.982	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	223441721	JFRMDMATFHHGHZ-RUZDIDTESA-N	527.618	3.583	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223444488	XAAJXJUOCIFXAE-QHCPKHFHSA-N	563.692	3.865	0	40	KHAB	
COc1cccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4Cl)s3)n2)c1	223664645	YKKIEYXBQXPWNA-UHFFFAOYSA-N	541.398	3.634	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223714804	NQDNXGMFHDHLCF-DEOSSOPVSA-N	559.729	3.769	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccc(I)cc1	223774400	PWKZZDFIWIRPLH-UHFFFAOYSA-N	506.365	3.948	0	40	KHAB	
CC[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223881922	JVQPAJVKZXGQCM-ORAYPTAESA-N	507.461	3.819	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	224677821	JRWBUIWASWLVIC-QHCPKHFHSA-N	508.084	3.994	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225240913	URQJDMHLFSMRRB-SFHVURJKSA-N	524.481	3.549	0	40	KHAB	
COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(CCCN3CCOCC3)c2C)ccc1NS(C)(=O)=O	225422621	KWWOXOZHHVNVNQ-VSGBNLITSA-N	598.795	3.779	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	225426379	KEZDNOYEKSFVNM-FQEVSTJZSA-N	587.670	3.600	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225569116	MNHCTXMHEGUUMG-HHHXNRCGSA-N	551.709	3.936	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	225590893	XCMDTWGXZOVCNK-GOSISDBHSA-N	512.047	3.967	0	40	KHAB	
COc1cc(C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC	229993326	OGIRBWABCVNBEI-IWENFQHWSA-N	557.578	3.866	0	40	KHAB	
CN1CCN(C(=O)C[C@]2(COc3ccccc3)CCCN(C(=O)COc3ccc(Cl)cc3)C2)CC1	257241015	HWHKQHXVKQMPMM-HHHXNRCGSA-N	500.039	3.571	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)Cc1ccccc1	260717159	IMGRTHRROBSYBL-YTMVLYRLSA-N	567.683	3.653	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260855922	GGGDQKJIWZPCPX-HHHXNRCGSA-N	553.681	3.843	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260890137	CVHLMUMJDPWQKG-NLFFAJNJSA-N	533.691	3.582	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	261016021	VDQRYMJNQOQGDX-OALUTQOASA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	261071362	PSJREWOENGAKSU-OALUTQOASA-N	552.093	3.599	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408616932	DELRZRJFFSPLDI-UHFFFAOYSA-N	588.635	3.740	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c(C)cc1Br	408690256	UOJFBDCODBDMQH-CQQGMMLSSA-N	551.437	3.966	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408834295	VPPLVTSKYYPNOM-MLJBDGAYSA-N	676.529	3.662	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	409171530	DBZBTSZUBCHOBZ-FMSLYGATSA-N	683.783	3.581	0	40	KHAB	
COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCO2)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O	524731600	DIPBJUHFOKDGMF-CBZJRKILSA-N	537.521	3.761	0	40	KHAB	biogenic
CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCCn3cccn3)Cc3ccccc31)N2Cc1ccncc1	643567491	HUTCEAINFZQONK-SXOMAYOGSA-N	500.647	3.877	0	40	KHAB	
CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCNS(=O)(=O)c3c(C)noc3C)Cc3ccccc31)N2Cc1ccccc1	643589444	SSYVBNJZPSRSHV-WUFINQPMSA-N	593.750	3.778	0	40	KHAB	
CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@H]2ON=C([C@@]3(C)NC(=O)N(c4ccc(Cl)cc4Cl)N3)[C@H]2C1=O	1381939	UOIZHPBMVCRLQB-YRVVQQKDSA-N	592.749	3.602	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	2120533	CIGRVKKRJYAHLS-WLJFKGHSSA-N	543.439	3.665	0	40	KHAB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2c[nH]c3ccccc23)c1	6074372	CVVIQLWZFDEEBG-JOCHJYFZSA-N	550.641	3.626	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6075043	GUYKNRWRFUEBEX-QHCPKHFHSA-N	508.529	3.896	0	40	KHAB	
CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl	8670951	PZVHTJNQZSPRLS-UHFFFAOYSA-N	504.996	3.703	0	40	KHAB	
O=C(CN1C[C@H](c2ccccc2)NC1=S)N(C1CC1)C1(C(=O)Nc2ccc(N3CCOCC3)cc2)CCSCC1	8695961	JBYZIZCSRLCUJN-AREMUKBSSA-N	579.792	3.650	0	40	KHAB	
O=C(NC1CCCC1)[C@@H](c1ccncc1)N(CCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1	19374102	IRFWZSNMAPCMIL-HHHXNRCGSA-N	501.631	3.651	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Br)cc3)cc2)n1	20495517	KRGMOMJKSRWDRB-UHFFFAOYSA-N	511.423	3.599	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C/c3cccc(OC)c3OC)c2=O)=N1	22847070	SEPDSGADSGMUGL-KZVLXBEFSA-N	522.623	3.604	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)ccc2Cl)c(C)c1	34802298	IFOQWZZEYNJKID-YJEDKTMASA-N	514.003	3.503	0	40	KHAB	
COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4cc(F)ccc4F)c3N)n2)cc1OC	46914817	GGDGJWHUBGNDEK-UHFFFAOYSA-N	502.503	3.838	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)S(C)(=O)=O)cc1	59887535	PCVUYJLFLWZESE-UHFFFAOYSA-N	531.656	3.908	0	40	KHAB	
O=S(=O)(c1cccc2c(S(=O)(=O)N3CCO[C@H](COc4ccccc4)C3)cccc12)N1CCO[C@H](COc2ccccc2)C1	98042763	GRZMUYLUTQYHPQ-NSOVKSMOSA-N	638.764	3.777	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)cc1OC	100276146	NNMSRHVWJOAQER-HHHXNRCGSA-N	590.637	3.672	0	40	KHAB	
CCOC(=O)[C@H]1[C@H](c2ccc(OC)c(OC)c2)C2(C(=O)OC3(CCCCC3)OC2=O)[C@@H]2c3ccccc3C=NN21	100984155	GCOAZBKRJLGGAY-GVAUOCQISA-N	548.592	3.870	0	40	KHAB	
O=C(Cn1c(=O)c2sccc2n(CC(=O)Nc2cc(Cl)ccc2Cl)c1=O)NCCc1ccccc1	101319324	BTXUDOLHDBIKPL-UHFFFAOYSA-N	531.421	3.529	0	40	KHAB	
CCOC(=O)c1c(N2C(=O)[C@@H]3[C@@H](Cc4ccccc4)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)sc2c1CCC2	101325753	JGIADVWTMSGSDA-ARKIEBMJSA-N	541.629	3.581	0	40	KHAB	
Cc1cccc(N2CCN(CCNC(=O)CCc3nnc4n(CCC(C)C)c(=O)c5ccccc5n34)CC2)c1C	101533471	WGZNYFFEAUNOHE-UHFFFAOYSA-N	543.716	3.578	0	40	KHAB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OCN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(COC(=O)[C@@H](Cc4ccccc4)NC(=O)OC(C)(C)C)C(=O)[C@@H]2[C@H]31	150421810	NHRGBYUCNXYHPJ-VBKRFPGASA-N	826.900	3.524	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	216486468	UHLXWVBOLNZAJT-UHFFFAOYSA-N	508.575	3.922	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1	222546217	ACAQWPOQICUQGR-OAHLLOKOSA-N	534.487	3.592	0	40	KHAB	
C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222736541	ZOYHZWGCUDKGBQ-NRFANRHFSA-N	563.676	3.522	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222746603	VNYYRDACDHMTKV-MRXNPFEDSA-N	500.448	3.540	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	222940543	BRTHXVROUGSVQD-RUZDIDTESA-N	511.619	3.883	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223055325	VFFFWBNCHKLQRO-IBGZPJMESA-N	521.655	3.713	0	40	KHAB	
COCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223083668	POACANSPAQKASE-NDEPHWFRSA-N	586.154	3.894	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223128540	OXHAMRMQWSLAHU-SFHVURJKSA-N	520.866	3.966	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223699103	BLGUZOOTEIVMAI-RLWLMLJZSA-N	565.667	3.915	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223961072	NOVNWPMQRPVPEI-VWLOTQADSA-N	533.691	3.584	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224065182	IDCNTNDNLMEZSE-FQEVSTJZSA-N	533.666	3.857	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	224546847	DKZZZIVUSVAPOW-HSZRJFAPSA-N	503.665	3.528	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224567851	CCUIAVWZHNGSNF-HSZRJFAPSA-N	508.084	3.994	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	224647077	VBSXSGGZHODJEX-QFIPXVFZSA-N	523.655	3.834	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224987824	BLRUDACGOQGMEX-HXUWFJFHSA-N	503.640	3.500	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260807056	QVFPLOVDZHOQBZ-OAQYLSRUSA-N	515.676	3.636	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(OCc2ccccc2)cc1	408543949	GHHFSMBLBILQGM-UHFFFAOYSA-N	557.694	3.845	0	40	KHAB	
COc1cccc(C(=O)Oc2ccc(C(=O)CN(C(=O)c3ccc(Cl)cc3)N3C(=O)CCC3=O)cc2)c1	408642247	MGUOEOPVPHUWHT-UHFFFAOYSA-N	520.925	3.957	0	40	KHAB	
CCOC(=O)COc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(C)N=2	408919937	FNTCOMPZWPFMNZ-FQWZWQHVSA-N	586.666	3.902	0	40	KHAB	
COc1cccc([C@@H]2[C@@H](C(C)C)CN(C(C)=O)C[C@H](OC)[C@@H](O)[C@@H](O)COCCCCN2C(=O)CNCC2(c3ccccc3)CCC2)c1	643584750	JEHNFHVJXMVXKS-SFLZAQIHSA-N	667.888	3.944	0	40	KHAB	
O=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)Nc1ccc(Cl)cc1	2037879319	NGOZUIMWCYBASZ-HNPKZYAISA-N	579.141	3.960	0	40	KHAB	
COc1cc([C@H]2c3cc4c(cc3[C@@H](OC(=O)c3ccncc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	1668365	XUNFTUNXEHEAOR-PAWHMVCQSA-N	519.506	3.669	0	40	KHAB	
CC[C@@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@@H](c3ccc(I)cc3)N2C1=O	2250231	JUOZNHZMPYZZPQ-GOEBONIOSA-N	500.358	3.520	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CC3(C(C)C)CN(S(=O)(=O)c4ccc(C)cc4)CC(C(C)C)(C2)C3=O)cc1	2294082	GUKGDQDPQGXNJZ-UHFFFAOYSA-N	532.728	3.866	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1	6601006	MLSYMBWTGYSSHB-FQEVSTJZSA-N	513.645	3.731	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCC(C)C)c1cccs1	6631439	DYSVVCLQHSYSKV-FQEVSTJZSA-N	515.661	3.835	0	40	KHAB	
O=C(C[S@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1cccc2c1CCCC2)Nc1ccc(F)cc1	12473562	MBCWPNZAZILNFC-DIPNUNPCSA-N	527.662	3.874	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F	12481135	MBQDIQGUFUEHSS-FQRUVTKNSA-N	505.525	3.779	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)c1	12714183	KVTFCYBBAHGFLO-MHZLTWQESA-N	529.597	3.853	0	40	KHAB	
Cc1cc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2cc1C	20079839	UMXVFXDWLFZXQD-CUBQBAPOSA-N	527.673	3.839	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4=O)cc3)cc2)c(OC)c1	20483722	JDJJOKFTUPXRDW-UHFFFAOYSA-N	509.584	3.879	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl	34690086	LPCBDBRFHJCUNL-UHFFFAOYSA-N	517.991	3.599	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(O)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1	59418503	JDVVINHUUPNJHM-GJFKPFFXSA-N	500.576	3.666	0	40	KHAB	
Cc1cccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)c1C	59671419	HMTIBKPKSKTWAD-MJGOQNOKSA-N	526.453	3.919	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C(C)(C)C)cc3)S(C)(=O)=O)cc2)n1	59923267	SWAFYVOBOANWOA-UHFFFAOYSA-N	545.687	3.596	0	40	KHAB	
COc1ccc(OC)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)N2CCCc3ccccc32)c1	97985162	PFEJVLZASBAQHC-UHFFFAOYSA-N	650.783	3.536	0	40	KHAB	
O=C(Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	100362665	FURIEHPULVUWNM-UHFFFAOYSA-N	544.699	3.817	0	40	KHAB	
CC(=O)Nc1ccc2nc(NC(=O)CSc3nnc([C@H](C)N4C(=O)COc5ccccc54)n3C)sc2c1	101068763	AQJJJSWNOSYIEF-ZDUSSCGKSA-N	537.627	3.601	0	40	KHAB	
COc1ccc([C@@H](c2c(O)nc(=S)n(C)c2O)c2c(O)nc(S)n(C)c2=O)cc1CN1CCCC[C@@H]1c1cccnc1	102881795	IMVLJCOTTWESCM-TZIWHRDSSA-N	608.746	3.960	0	40	KHAB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12	102909291	RFUBORBTKNFCPQ-UHFFFAOYSA-N	553.666	3.958	0	40	KHAB	
CCn1cc(C(=O)Nc2ccc(OC)c(Cl)c2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	102920932	VCINVTIUEKNTNK-UHFFFAOYSA-N	532.066	3.945	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c(C)c1	222818146	YALSSDDJHQLJOK-NDEPHWFRSA-N	565.692	3.557	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222873977	TVCNMHATLGVREX-NRFANRHFSA-N	517.667	3.732	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	222904596	WIKXORSOHGBMLZ-QGZVFWFLSA-N	514.475	3.745	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223029160	MOICOQJFLQYFPT-MRXNPFEDSA-N	560.461	3.827	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	223397445	SOJIFDHXINNKGR-LJQANCHMSA-N	550.892	3.975	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	224019278	PSGROQDVGSKVJC-QFIPXVFZSA-N	583.707	3.770	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224535301	JDLYMWWIADQFOO-JOCHJYFZSA-N	585.508	3.637	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224589324	DJCFQJWVJREGHF-HHHXNRCGSA-N	555.672	3.767	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	224686784	BQLPCYWMODNSRU-NRFANRHFSA-N	515.676	3.636	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224719900	GIWJMUQIGSKOPH-INIZCTEOSA-N	636.350	3.762	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224986391	QYYBVTRJUYSLBC-QHCPKHFHSA-N	513.704	3.978	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225375895	MLENKRILOWFVMF-NHCUHLMSSA-N	533.691	3.582	0	40	KHAB	
CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1	225406386	LOYPGGSDYCBLLO-RPWUZVMVSA-N	504.641	3.875	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225698868	MPFZCIBNRZGGHJ-IBGZPJMESA-N	552.535	3.967	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)Cc2ccccc2)cc1Cl	226068276	NTHUAOIFPFVTCQ-VWLOTQADSA-N	559.040	3.897	0	40	KHAB	
Cc1cccc(C)c1N1C(=O)[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)[C@@H]2C1=O	226726829	ONHOSMOWWQDRKT-NIYJGHKDSA-N	506.566	3.975	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	261047106	LKWOKOJOUWPFGR-MSOLQXFVSA-N	512.047	3.886	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408752807	JZYAWUIHRNHJJZ-WSDUQJHMSA-N	519.804	3.530	0	40	KHAB	
O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	408783226	MNJZEIBMPSYHBI-QFIPXVFZSA-N	554.477	3.696	0	40	KHAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n21	408936073	FGNNPPRDVYKLTQ-IYMWYRQMSA-N	543.439	3.664	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(O)c(OC)c4)c(=O)n32)c(OC)c1	408980369	VWTYYYJLTJNCRC-SUAMDDGLSA-N	557.628	3.605	0	40	KHAB	
CC1=NN(c2ccccc2)C(=O)[C@H]1/C=c1/sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N=2	409019211	QAHPVYXWUZDJCX-KLLAKBQWSA-N	549.052	3.831	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C3/C(=O)Nc4ccc(C)cc43)c2=O)=N1	409120772	TXJCDJJTQSUNSP-COUQNMRISA-N	552.052	3.871	0	40	KHAB	
Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)c1	409131004	OUOGQIPCVJDFRY-CQSZACIVSA-N	535.411	3.950	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(Br)c1O	409142989	MLWVHQKEHISEDL-XDHOZWIPSA-N	548.415	3.675	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC	409171992	AIUHMQNTDPMDLR-FCKOQQNDSA-N	557.619	3.722	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nnnn4-c4ccccc4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409337065	SWIDQLMHKQKNSM-VFHYMGCCSA-N	630.708	3.535	0	40	KHAB	
O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	409344756	IHAFHIDXWKJZSB-UHFFFAOYSA-N	514.003	3.543	0	40	KHAB	
CCOC(=O)COc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c1Cl	409398978	GOUXHUGFMZOZPQ-QPEQYQDCSA-N	571.764	3.526	0	40	KHAB	
COc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)Cn3nc(C)nc3C)Cc3cccc(C)c32)cc1	643566206	DGQAPUUWVJRRJS-UHFFFAOYSA-N	546.716	3.931	0	40	KHAB	
CO[C@@H]1[C@H](CO)O[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)C=C([C@@H]4CC[C@H]5[C@]6(C)CC[C@@H](C(C)(C)O)O[C@H]6[C@@H](O)C[C@]45C)CC[C@@H]3O2)[C@H](NC(C)=O)[C@@H]1O	1772591415	BMMXADVSBAEGCQ-WZUCBNPTSA-N	707.946	3.775	0	40	KHAB	
CC(=O)N1CCCCCCCN(C(=O)c2ccc3c(c2)N(C)C(=O)CO3)Cc2ccc(CN3CCOCC3)cc21	2037895077	HTFAKROEPIGHRO-UHFFFAOYSA-N	548.684	3.833	0	40	KHAB	
CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)OC	2332242492	YUUFWKCRYDSIIM-NZXUKJDUSA-N	719.866	3.682	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1	886065	GEXICBIGOSLAMB-HHHXNRCGSA-N	560.586	3.985	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)CCCn2c(=O)[nH]c3ccc(Br)cc3c2=O)CC1	4766566	MQKXJRYYQWNOTQ-UHFFFAOYSA-N	519.827	3.543	0	40	KHAB	
COc1ccc(NC(=O)C(C)(C)N(Cc2cccnc2)C(=O)CN2C[C@H](c3ccccc3)NC2=S)c(OC)c1	8695876	XIVLTSGXSXTGKP-XMMPIXPASA-N	547.681	3.776	0	40	KHAB	
CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)scc12	11757926	XXOJFAIHUMIBLS-UHFFFAOYSA-N	570.624	3.800	0	40	KHAB	
COc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1	12704084	NACFWDKYIVCENE-VWLOTQADSA-N	518.574	3.985	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)n1	13948336	NMKZWBUHTXOAHF-UHFFFAOYSA-N	503.425	3.519	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(C)Cc2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	22527725	XRFRXSOUSWOEAT-UHFFFAOYSA-N	528.627	3.883	0	40	KHAB	
Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(C(=O)OCCCc3nc4ccccc4[nH]3)cc2)cc1	35288770	PICOOMHHPJGTNP-IBGZPJMESA-N	520.611	3.966	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)S(C)(=O)=O	59887607	SMXOONWQQJWVKK-UHFFFAOYSA-N	542.010	3.693	0	40	KHAB	
COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](CC(C)C)N[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	70712176	DAKWRZLARHZNSH-OZSMRWMWSA-N	520.589	3.775	0	40	KHAB	biogenic
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1OC	100309451	MOCKNNZOVNOXAN-DEOSSOPVSA-N	551.669	3.905	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccc(OC)c2OC)cc1	100337055	FXGSXTINNZYVFZ-DWACAAAGSA-N	559.623	3.527	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccc(Cl)cc2)C(=O)CNC(=O)c2ccco2)cc1OC	100412972	KVHJWWWXHPZJCV-NEKDWFFYSA-N	584.069	3.788	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1cccs1	100618193	HTHJNQGWFRXMGI-JYWRCUDFSA-N	549.468	3.640	0	40	KHAB	
O=C(COC(=O)CN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3)cc2C1=O)Nc1cccc(Cl)c1	101089797	SHPOAJHSWAASSP-UHFFFAOYSA-N	584.368	3.567	0	40	KHAB	
COc1ccc(NC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1S(=O)(=O)N1CCOCC1	103027170	SYNKKZVWSYTHGY-HSZRJFAPSA-N	558.056	3.869	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)sc(C(C)=O)c1C	103094011	VQIKRIHQOKNCPS-NRFANRHFSA-N	536.606	3.959	0	40	KHAB	
COc1cc(C(=O)COC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc(OC)c1OC	103096264	CZEGFVUTXIKBMK-UHFFFAOYSA-N	543.594	3.651	0	40	KHAB	
COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1[C@@H](C(C)=O)[C@H]6C(C)=O)c23)c54	104938559	SVDUCZIGPIYIHQ-IYBDPMFKSA-N	544.512	3.700	0	40	KHAB	
CCOC(=O)COc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c1	108971718	PCUDWILHGIWXEF-GWXSLXSZSA-N	594.686	3.536	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	111470335	KMHIZYFMCGHIDA-ZPVURNRZSA-N	556.640	3.961	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc2c(c1)OCO2	112236896	ARMZFOLYAVPFJP-UHFFFAOYSA-N	552.030	3.664	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O	215962757	YCKHCPQMUXSQEO-UHFFFAOYSA-N	529.640	3.561	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222628707	PHLHPOZESWHEOG-INIZCTEOSA-N	517.545	3.554	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222673111	PWNZLCBWSNOUGG-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	222939222	SCQIELRVZGQFAV-RUZDIDTESA-N	501.693	3.916	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223009485	SPIOXYKRAOERMX-MUUNZHRXSA-N	535.710	3.861	0	40	KHAB	
COCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223326083	CMLVVWHKUADWRR-PMERELPUSA-N	563.720	3.983	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223346025	FQDNGMNWVARORS-JOCHJYFZSA-N	566.120	3.989	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C(=O)NCCCO)c2ccccc2)cc1	223381445	HRVYUWMITOPVHM-MUUNZHRXSA-N	572.127	3.840	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223643585	WWYKPHHZNJIAJG-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223828641	NGXJHPGHQSYROL-KRWDZBQOSA-N	531.572	3.944	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	223853724	QMSRRZWFNAHSNB-SFHVURJKSA-N	550.077	3.701	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224140161	ONXZGFAVVHOQFW-XMMPIXPASA-N	543.686	3.828	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2cccc(Cl)c2Cl)cc1	224237851	DZEMRXAGXITGHC-UHFFFAOYSA-N	600.546	3.943	0	40	KHAB	
CCc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(C)ccc3O2)cc1	224517584	KVLURPBXAPFFJH-SANMLTNESA-N	510.612	3.718	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224861547	CCRISPIMPLPPDB-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
CC(C)CCCC[C@H](CC(=O)N[C@H](CO)C(=O)O)OC(=O)C[C@H](CCC(C)C)OC(=O)C[C@H](O)CCC(C)C	225457424	MWZPHNZNPKKSEI-ZKGSSEMHSA-N	559.741	3.992	0	40	KHAB	biogenic,in-vitro
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	225460208	NJQWTHNFTLSXBF-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2O1	225996487	ZEGCUHGOBJGLJN-LJAQVGFWSA-N	555.656	3.988	0	40	KHAB	
O=C(O)c1cccc(Br)c1OCC(=O)N(CCCN1CCOCC1)Cc1ccc(Cl)cc1	257242563	IDDASVFPOWWLJW-UHFFFAOYSA-N	525.827	3.931	0	40	KHAB	
COc1ccc(CCN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3cccc(OC(C)C)c3)CC2)cc1OC	257328958	XHTSZWZZPSJKRS-ZODMCCGTSA-N	528.646	3.979	0	40	KHAB	
CC(C)c1cc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)on1	257331722	XTZQBEASXCWCMF-UWJYYQICSA-N	520.424	3.719	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](CC)C(=O)NC)S(=O)(=O)c1ccccc1	260855931	GLWSJXAVGCIMBD-XMMPIXPASA-N	523.655	3.834	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2cccc(Br)c2)cc1	260903676	PVCBVBPPOAAGBL-FQEVSTJZSA-N	531.428	3.909	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260920696	GZIKRBKZAWXSHI-LJQANCHMSA-N	524.083	3.694	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1OC	260936306	YIBSGGXIAQVHGL-QGZVFWFLSA-N	574.527	3.966	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	261010294	UAWPSWIQQASJKR-OFNKIYASSA-N	531.675	3.602	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	261019281	VVSXAVXUTOHWBK-RDPSFJRHSA-N	505.656	3.931	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1	408557357	MXKATCSAZWOLGK-UHFFFAOYSA-N	502.976	3.897	0	40	KHAB	
CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCC(=O)O)c(I)c3)S2)cc1	408768741	IRVDKOXVXYWYER-PLMLNFJUSA-N	510.353	3.917	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC	409040473	YDQAQUHEVJVSOA-BQKWAYIGSA-N	676.529	3.744	0	40	KHAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)OC)c(Br)c2)C1=O	409240116	FPHNLKWPUDRVQV-VCHYOVAHSA-N	595.244	3.857	0	40	KHAB	
COc1cc(C(=S)N2CCOCC2)cc(I)c1OCC(=O)Nc1cccc(Cl)c1	409258014	VPXMWPNSWLARRT-UHFFFAOYSA-N	546.814	3.978	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1OCC	409348766	SSCLQJLDNHIZHG-JLPGSUDCSA-N	569.636	3.539	0	40	KHAB	
CCOC(=O)COc1c(OCC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c1Cl	409399106	HWUMJUVQOZLFTP-ZSOIEALJSA-N	585.791	3.916	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccc(Cl)cc4)c(OC)c3)C2=O)o1	409399133	GBBHUJUBSRAHOB-ODLFYWEKSA-N	539.928	3.839	0	40	KHAB	
COC(=O)COc1ccccc1[C@@H](CC(=O)OC)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O	524732040	USIAKFPMSUNLRM-SONOPUAISA-N	551.548	3.576	0	40	KHAB	biogenic
CC(C)OC(=O)CN1C(=O)S/C(=C\c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)C1=O	2163751	QDEWOPWWYXXCOI-AFPJDJCSSA-N	521.551	3.997	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2279941	BGIXTUAOJRTZHU-LYFUXTGPSA-N	519.406	3.732	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2OC)sc2c1CCCC2	2776595	LUPIDSPDJQOMDP-UHFFFAOYSA-N	514.629	3.671	0	40	KHAB	
COCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OCc3ccccc3)c(OC)c1)n2Cc1ccccc1	3301024	WTRJWIMPKMNWOM-UHFFFAOYSA-N	512.566	3.836	0	40	KHAB	
CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(O)cc2)cc1	6190850	WQOSEYFAHSJDGB-OAQYLSRUSA-N	509.632	3.956	0	40	KHAB	
COc1cc2cc(CN(C3CCCC3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2cc1OC	6409429	SRMPUYQAFFHCOO-UHFFFAOYSA-N	514.629	3.992	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1cccc(OC)c1)C(=O)c1snc(C(N)=O)c1N	6462168	OSMSZJMJFFWDFO-NRFANRHFSA-N	527.622	3.660	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCC(C)C)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)cc1	6600907	VYHIUHCQQJDCAU-UHFFFAOYSA-N	515.680	3.996	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1	6601471	UYUJYKFSXTWRRY-QHCPKHFHSA-N	549.678	3.985	0	40	KHAB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1	6924489	QGMKNQODIIPMAC-XMMPIXPASA-N	563.611	3.685	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1cccs1	12482773	RKNXMZDKSMGTDE-RXFWQSSRSA-N	519.627	3.567	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@H](C(=O)NCc2ccccc2)c2cccs2)c1N	12705901	SDXJMKDBKHEBKP-FQEVSTJZSA-N	509.588	3.729	0	40	KHAB	
C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1	12876845	IHUVFYYXWJXGBA-GOSISDBHSA-N	502.662	3.694	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(Cl)c1	28208019	PHIFIUJMMSZKLX-UHFFFAOYSA-N	528.074	3.903	0	40	KHAB	
CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1	57641275	BKQPQTZTWDVEEG-GMAHTHKFSA-N	508.623	3.923	0	40	KHAB	
CC[C@H](c1nnnn1CCOC)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)c(C)cc2[nH]c1=O	57641632	ZKJYISBFVJQQHF-HSZRJFAPSA-N	504.591	3.660	0	40	KHAB	
O=C(Nc1cc2c(Nc3ccc4c(Cc5ccc(F)cc5)n[nH]c4c3)ncnn2c1)OC[C@@H]1COCCN1	72194217	VNNGPHISTFZVGO-FQEVSTJZSA-N	516.537	3.616	0	40	KHAB	in-vitro
O=C(COCC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2	96022619	KYNJNFDLPKSDAF-UHFFFAOYSA-N	724.675	3.902	0	40	KHAB	
COc1cc(C(=O)N[C@H](CCSC)C(=O)OCC(=O)c2ccc(Br)s2)cc(OC)c1OC	100919922	FSPNHZQWVVQDGY-CYBMUJFWSA-N	546.461	3.814	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	101388940	RGTCLZAHQBUAES-ZUWWUPDZSA-N	540.963	3.718	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@]3(CC(O)=Nc4c3c(C)nn4-c3ncnc4[nH]cnc34)c3cc(F)ccc32)cc1	101410019	UAKWCTNTIZZXFG-NDEPHWFRSA-N	538.543	3.862	0	40	KHAB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(OC(=O)c3ccccc3F)c1)C1=C(O)c3ccccc3C1=N2	102875525	IXNWAPYZKUCKSB-NRFANRHFSA-N	509.493	3.991	0	40	KHAB	
O=C1[C@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1CCc1ccccc1	103517955	ZVRKSGWNODBANZ-RIFZOBPSSA-N	536.415	3.690	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1	107871810	YJDFVXTYTSTCNT-MRXNPFEDSA-N	568.073	3.951	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O	140071444	UJLNIVCLFAZNDU-UHFFFAOYSA-N	543.667	3.698	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222559111	GZLVQJLVMYWSFX-XMMPIXPASA-N	532.037	3.631	0	40	KHAB	
O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	222687206	WHYVUWDVCUVBAZ-UHFFFAOYSA-N	533.694	3.671	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1	222788727	SVTMQSCZPORDNF-HSZRJFAPSA-N	537.682	3.979	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222868141	BKTQTZYZMBHYRO-JOCHJYFZSA-N	543.608	3.812	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222915871	KKBWSESUWXQVCX-QFIPXVFZSA-N	538.508	3.590	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223087559	WVWHZPMSZSCAGC-QFIPXVFZSA-N	517.692	3.883	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	223195560	BNZGNGXUSPROAP-QFIPXVFZSA-N	517.692	3.882	0	40	KHAB	
CCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223441138	LJWDZKOWMUQGRZ-HHHXNRCGSA-N	525.646	3.884	0	40	KHAB	
Cc1cccc(C)c1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224257163	HCTPGYJWKUDFQR-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O	224594900	ZVFUAIYFLIWBAD-RUZDIDTESA-N	505.615	3.938	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224727752	WYTQCBBRPQDUKQ-QFIPXVFZSA-N	552.093	3.804	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	225003760	SFUVWSXXLNGEJY-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225222893	FJCZVSJAKQRDIV-IAGOWNOFSA-N	531.572	3.943	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	225637445	NJAGBFBNCNZWNR-INIZCTEOSA-N	500.448	3.701	0	40	KHAB	
CO[C@H]1[C@H](OC(C)=O)[C@H](C)O[C@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]5[C@H]4CC[C@]4(C)[C@H](C6=CC(=O)OC6)CC[C@]54O)C3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1OC(C)=O	257347010	MNURJIIJOFZLRG-DYLIWUGSSA-N	907.016	3.788	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)c2ccccc2OC)cc1	260707213	BBKJSZMQJQELRI-HSZRJFAPSA-N	567.708	3.884	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)[C@H](C)C(=O)NC(C)C)cc1	260744023	NLAKWXDVPHVEJT-JOCHJYFZSA-N	583.707	3.850	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	261122101	ZLFLKMBKSJTOCN-MSOLQXFVSA-N	584.533	3.564	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)N1CCN(c2ccccc2)CC1	408530400	KVNLAYWQZVQURA-UHFFFAOYSA-N	512.031	3.819	0	40	KHAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)cc(C(=O)OC)c1	408583799	KGPIFFHQQYGGSO-UHFFFAOYSA-N	539.006	3.542	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1	408673651	XIYJTNKRCQWTIC-TXEIALICSA-N	502.954	3.856	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4cccnc4)c3C)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408943559	LPRCIFFHMIKXBP-UTWPHBJQSA-N	549.052	3.873	0	40	KHAB	
COC(=O)COc1cc(Br)c(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1OC	409054783	BOTYNEWCGMSQQU-IUXPMGMMSA-N	583.844	3.811	0	40	KHAB	
CCc1ccc(N2C(=O)/C(=C/c3cc4c(cc3Br)OCO4)N(CC(=O)OC)C2=S)cc1	409063665	AUZHKWGXHWXZRO-IUXPMGMMSA-N	503.374	3.888	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1	409138880	JFRCOEQTTMMZPS-GIJQJNRQSA-N	535.372	3.986	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC(F)F)c(OC)c4)c(=O)n32)c1	409156411	ODPIQZDHZGINPZ-JUTHHCEFSA-N	544.576	3.805	0	40	KHAB	
CCOC(=O)CN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409388609	MTVIJNBTULYITN-OCAPFLRESA-N	637.714	3.614	0	40	KHAB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1N(Cc1ccccc1)S(=O)(=O)c1cc(NC(C)=O)ccc1OC	575426551	VMAULVDTAWDMNU-ROJLCIKYSA-N	784.935	3.868	0	40	KHAB	
Cc1onc(C(C)C)c1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C(C)C)NC(=O)C1	643559420	WALCRIUOIQEPNE-FQEVSTJZSA-N	519.042	3.945	0	40	KHAB	
COc1ccccc1N(C)CCC(=O)N1CCC2(CCCCNC(=O)c3ccccc3OC[C@@H](C)NC2=O)CC1	643560976	RNQQLAKJVDNHLR-HSZRJFAPSA-N	550.700	3.628	0	40	KHAB	
CC(=O)N1CCN(Cc2ccc(OCCn3ccnc3C(C)C)cc2)C[C@](O)(COc2ccccc2)C1	2037942936	QEUTUGIPWHTTMD-GDLZYMKVSA-N	506.647	3.560	0	40	KHAB	
C[C@H]1CCc2c(sc3ncnc(N4CCN(C(=O)CCCC(=O)N5CC(=O)Nc6ccccc65)CC4)c23)C1	1372059	KIUNESZLJPYGCJ-SFHVURJKSA-N	532.670	3.620	0	40	KHAB	
Cc1c(CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12	2124920	WCIQUBREBWRSHK-VWLOTQADSA-N	508.502	3.538	0	40	KHAB	biogenic
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)Nc1cccc(I)c1	3308951	WUIFNVXVIKXCBO-UHFFFAOYSA-N	592.411	3.847	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(c2ccccc2OC)CC1	6077697	MARXJAYIMCCVDL-SANMLTNESA-N	547.660	3.597	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1	6511957	GQPIYJRCJJEUBW-NDEPHWFRSA-N	578.695	3.888	0	40	KHAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCc1ccccc1)c1ccc(C)o1	6860718	FSHAGKIDHMIPNQ-HSZRJFAPSA-N	517.611	3.993	0	40	KHAB	
C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)OC(C)(C)C	8829435	MCLOYOSWGFFAEJ-RDPSFJRHSA-N	555.672	3.664	0	40	KHAB	
Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccc(O)cc2)cc1	12477590	JPWLEXHNIYNIMB-XMMPIXPASA-N	502.575	3.945	0	40	KHAB	
COc1ccc(N([C@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1Cl	13680258	GZEXRJARRLZAKO-OAHLLOKOSA-N	519.973	3.871	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O	13713775	WTMMVJRKAGIISV-QHCPKHFHSA-N	507.678	3.743	0	40	KHAB	
COc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2OC)[C@@H]1c1ccc(O)cc1	15081124	HRSWADFWTNGBOC-JMDODURXSA-N	518.566	3.727	0	40	KHAB	
Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](C(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1	57611383	GICWANYBNFYUCN-JOCHJYFZSA-N	511.677	3.542	0	40	KHAB	aggregator
Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)S(C)(=O)=O)cc1C	59646896	GZKHVNKLDQQADY-UHFFFAOYSA-N	557.694	3.543	0	40	KHAB	
C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)c1ccccc1	59852247	UTHKTQBTMMYTML-JOCHJYFZSA-N	555.722	3.760	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC3CCCCC3)c3cccs3)n2)cc1OC	100277151	LCVWBSDMMYWAIB-RLWLMLJZSA-N	568.700	3.617	0	40	KHAB	
O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1ccccc1I	113482569	WYVXOJMUFSZGQA-KBPBESRZSA-N	525.437	3.529	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CN(c4ccc(C)c(C)c4)S(C)(=O)=O)cc3)CC2)cc1	113633827	HVERPOXXEXFZHM-UHFFFAOYSA-N	555.722	3.725	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	215938574	LIHMUZLVXGADTL-UHFFFAOYSA-N	570.904	3.845	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222461720	BUXQXYIOHNYSRN-GBXCKJPGSA-N	517.692	3.800	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222557083	ZMKKHKQQAVWOMO-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1	222877077	RUSBGZYNJPLLOD-HSZRJFAPSA-N	507.656	3.705	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222877304	OBCDNPWYMKOYJE-MRXNPFEDSA-N	542.471	3.686	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	222986321	OQJNGLDSWNRRKG-HXUWFJFHSA-N	500.448	3.621	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223088885	TUGZGFMVMDFNEB-QFIPXVFZSA-N	545.702	3.646	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	223783117	XIOJJCBZTGDEJM-NRFANRHFSA-N	571.671	3.900	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1	224099341	OOXPIHAPDVXHML-KRWDZBQOSA-N	584.533	3.564	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224309552	VWPPQGGAOMJOOM-AREMUKBSSA-N	555.672	3.767	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C)[C@@H](Cc1ccccc1)C(=O)NC(C)C	224784331	WGCRDWHKELCPEO-NDEPHWFRSA-N	568.715	3.912	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225199596	KKHLWEYJBVATPL-DEOSSOPVSA-N	563.692	3.865	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225586031	XWBYOWYFHLQQQL-NRFANRHFSA-N	569.655	3.734	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225741996	ZWKQAYHIRPXUJD-KWXIBIRDSA-N	515.654	3.740	0	40	KHAB	
O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCSc1ncn[nH]1	226003926	LHNKRAUVNYSJRJ-UHFFFAOYSA-N	534.878	3.864	0	40	KHAB	
Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)N1[C@H](c3ccco3)[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3N1[C@H]2c1ccco1	226658221	VXXFJWBXGWIEAH-PJOBXVJWSA-N	562.582	3.934	0	40	KHAB	
O=C(O)[C@@H]1Cc2c([nH]c3cc(-c4ccc5c6c([nH]c5c4)[C@@H]4CCC(=O)N4[C@@H](C(=O)O)C6)ccc23)[C@H]2CCC(=O)N12	245240765	SLJZXEUQNITRKF-NVPYSNMXSA-N	538.560	3.662	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260896381	DJKIXMFSAWLCHI-ZHRRBRCNSA-N	513.582	3.592	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	261003313	FPXQTDUOMCUGPW-LJQANCHMSA-N	521.655	3.713	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	261040257	YNJCMXLZNQLOLY-YKSBVNFPSA-N	517.692	3.746	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(I)cc2)C1	408562086	MSBOFZOGVAFBQO-ZDUSSCGKSA-N	534.803	3.993	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408751756	BGGSFLIXTDLDHS-DDYRAIOVSA-N	519.804	3.530	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(I)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	408864799	ZIXWZTVANNHPKM-RPXHZFJKSA-N	689.322	3.784	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(F)(F)F)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	408874563	BVMWSSCEVCXFAR-CNSVBDKNSA-N	517.529	3.847	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OC(C)C	409031898	BIEPLMNSEXXOGS-OWXSRONMSA-N	506.624	3.984	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1	409051534	CZANNEDWLCSTMA-UHFFFAOYSA-N	512.459	3.752	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	409181927	GUOFEZTVFRSOQB-UHFFFAOYSA-N	604.663	3.688	0	40	KHAB	
CSCC[C@H](C(=O)Nc1ccc(I)cc1C)N1C(=O)[C@@H]2CCCC[C@H]2C1=O	514387304	GJMIJKFNADHKOM-BFYDXBDKSA-N	500.402	3.835	0	40	KHAB	
Cc1cnn(CC(=O)N2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N(C)Cc3ccccc3)C2)c1	585287102	SRLMMMNQKDSRFL-MHZLTWQESA-N	511.022	3.570	0	40	KHAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCC2(CCCCc3ccccc3OC[C@H](CC(C)C)NC2=O)CC1	643579539	FRENPLKCAYWWNZ-QHCPKHFHSA-N	571.740	3.901	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3c(Cl)cccc3Cl)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1	2665710	BYOTUMNJLJMGRK-VMOHIOPYSA-N	547.416	3.649	0	40	KHAB	
COc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2c1	6282853	JWGFAOFOBQCLCB-SQHAQQRYSA-N	514.630	3.746	0	40	KHAB	
C[C@@H]1Cc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)n(CCc3ccccc3)c(=O)c2S1	8623127	MPNPAXHMJUXTOP-HXUWFJFHSA-N	506.697	3.964	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccco3)n2)cc1OC	8625134	LKYPNOSPVWETQT-IDISGSTGSA-N	595.056	3.669	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCC(O)CC3)s2)cc1	9203387	LFBPKWOPHQBAQF-UHFFFAOYSA-N	513.062	3.732	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)c(Br)c3)C2=O)cc1	9311551	SIEJCEULEWQMKQ-RQZCQDPDSA-N	505.346	3.896	0	40	KHAB	
O=C(Nc1ccc(I)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O	9425839	GDVPJAMJKAFXSN-LPKWFMKBSA-N	514.363	3.872	0	40	KHAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](CC(C)C)N1C(=O)c2ccccc2C1=O	13131683	UHOMOZJRCDSYDI-QHCPKHFHSA-N	509.603	3.970	0	40	KHAB	
Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)S(C)(=O)=O)c1	20060899	SZYXMIZVFVULTF-UHFFFAOYSA-N	508.021	3.854	0	40	KHAB	
CC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(Cc1cccnc1)Cc1ccco1	57531063	SIRYSMICDZAWLS-DEOSSOPVSA-N	513.558	3.778	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccc(Cl)cc2)cc1	59837414	OEEBIVVUVJHCBO-UHFFFAOYSA-N	576.140	3.940	0	40	KHAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)Oc2ccccc21	60028878	QWYZKULTPPAPAA-OAQYLSRUSA-N	555.556	3.672	0	40	KHAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CCn4nc(C(F)(F)F)c(Br)c4C4CC4)[C@H]3SC2)s1	97949155	FIPNOHHWGSZXDU-SCLBCKFNSA-N	653.528	3.623	0	40	KHAB	
Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCc1ccc(F)cc1)c1ccc(O)cc1	100323827	WPPUISDLIMHMGV-QHCPKHFHSA-N	533.585	3.682	0	40	KHAB	
CCOc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)ccc1O	100336193	XEGCSRGTAVNGLM-RBISFHTESA-N	547.587	3.744	0	40	KHAB	
CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12)C(=O)Nc1ccc2c(c1)OCO2	102747494	UGOULZHMTMOLSL-LVXARBLLSA-N	613.652	3.960	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1C	103084245	NCKBGGPERSENIR-UHFFFAOYSA-N	585.704	3.790	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222562126	RPFFIHWNUSQLJI-DEOSSOPVSA-N	562.063	3.640	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222584239	GSOLEHBSIXQUOA-SIKLNZKXSA-N	538.110	3.879	0	40	KHAB	
C[C@H](C(=O)NCc1ccncc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222722567	NZFFLAXYNVIJHC-HSZRJFAPSA-N	534.682	3.532	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222746953	XAASUTOMBJYLSF-INIZCTEOSA-N	500.448	3.540	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222853916	PKMDRHWVGDWSMI-VWLOTQADSA-N	544.073	3.501	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222919672	CXPLYAXLRPGWCB-NRFANRHFSA-N	538.508	3.590	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222937340	MMTCZCOSAQYBLH-OAHLLOKOSA-N	540.469	3.860	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223204569	CHRARGALVDUEFE-DEOSSOPVSA-N	515.676	3.686	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223241009	OPXMTTBUZYMJCY-QFIPXVFZSA-N	533.691	3.500	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	223468563	BHLJZUXGCUZVNL-SANMLTNESA-N	507.656	3.786	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223812482	VIMVFHNXYMIFFW-QFIPXVFZSA-N	521.655	3.632	0	40	KHAB	
C[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1)c1ccc(S(C)(=O)=O)cc1	223872024	ATYREHFNIVYHSX-MWTRTKDXSA-N	535.043	3.577	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223890992	KSEKMJAXKQGLAV-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224126824	IMSGHOQCFSTRQB-NDEPHWFRSA-N	551.709	3.936	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	224618602	MBGBFZVFVKPTRE-VWLOTQADSA-N	501.693	3.836	0	40	KHAB	
CCOc1ccc(-c2noc(CN(C)C(=O)CCc3cc(S(=O)(=O)N4CCCC4)ccc3OC)n2)cc1	224633207	PEWRIFSNBRRSPI-UHFFFAOYSA-N	528.631	3.520	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224760290	DBSMVLOIEBDPFT-MHZLTWQESA-N	554.688	3.603	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224865497	YDKCEAILQYXENT-NRFANRHFSA-N	631.723	3.999	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225486920	DEPNOYSYZRJKHT-MRXNPFEDSA-N	574.925	3.821	0	40	KHAB	
C[C@@H]1Cc2cc(Br)cc3c(=O)c(C(=O)NCCc4ccc(S(=O)(=O)N5CCCC5)cc4)cn1c23	226094263	ZEJMQQNXOSNBCZ-MRXNPFEDSA-N	544.471	3.638	0	40	KHAB	
O=C1NC[C@H]2O[C@H](CCOc3cc(-c4ccccc4)ccc3C(=O)N3CCN(Cc4ccsc4)C[C@@H]13)CC[C@@H]2O	253408868	YVLGJFOSGFIANI-KEQINOFFSA-N	561.704	3.549	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	260714255	BSSVACPWWKPZDG-JDXGNMNLSA-N	579.719	3.522	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1F)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCCC1	260816350	UPLGPHHTIIHVFM-HXUWFJFHSA-N	503.640	3.766	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1OC	260880101	HUBJPFVGPAMOCP-QGZVFWFLSA-N	574.527	3.966	0	40	KHAB	
COc1cc(OC)cc(-c2nc(S/C(=C/c3ccc(OCC(=O)O)c(Br)c3)C(=O)O)n[nH]2)c1	408633181	MBVWLCCWGYSHCI-UBKPWBPPSA-N	536.360	3.933	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(C)c1Br	408683099	HKIJVRKWLOFRDF-VATUJKLESA-N	551.437	3.966	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccccc4Br)c(=O)n32)cc1OCC	408935826	NZVXNXJJTRFIAJ-WCCCRJGXSA-N	543.439	3.578	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC	408975327	AHCUNERJHOQPLD-MXLMUYMQSA-N	643.718	3.842	0	40	KHAB	
COc1cccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1OCc1cccc(C(=O)O)c1	409095431	CMMZXSMUXBATSK-HYARGMPZSA-N	515.522	3.812	0	40	KHAB	
COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O	409269284	APDRIKCMWDLHAY-REZTVBANSA-N	541.326	3.954	0	40	KHAB	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2OC)c(OC)c1	575426231	OZYNUZZMZSXPKW-RNPORBBMSA-N	730.883	3.969	0	40	KHAB	
Cc1cccc2c1N(C(=O)COc1ccccc1)CCCN(C(C)C)CCN(C(=O)CCCn1cncn1)C2	643565230	VGHDDHDIERMYBP-UHFFFAOYSA-N	532.689	3.922	0	40	KHAB	
CC[C@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@H]([C@@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N1C	1774020806	OWUREPXBPJFMOK-YLKICCESSA-N	667.885	3.933	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4OC)c(=O)n32)c1	1191310	SVMOSFMYAUQLJB-KDSDTBODSA-N	511.603	3.891	0	40	KHAB	
Cc1ccccc1S(=O)(=O)N(CC(=O)NCc1ccccc1Cl)CC(=O)NCc1ccccc1Cl	3237503	NNFLJBDYQMYAPL-UHFFFAOYSA-N	534.465	3.925	0	40	KHAB	
CCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1nnc(C)s1	8628243	VMKMIRAOVCYSEH-UHFFFAOYSA-N	503.698	3.802	0	40	KHAB	
O=C(c1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12	8739679	QQHXORBSITXSRH-OJJQZRKESA-N	513.937	3.873	0	40	KHAB	
CC(=O)c1ccc(N2CCN(C(=O)CCc3nnc4n(CCC(C)C)c(=O)c5ccccc5n34)CC2)cc1	9831584	JRPYXAJKSVZOKV-UHFFFAOYSA-N	514.630	3.574	0	40	KHAB	
COC(=O)c1cc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc(C(=O)OC)c1	10434026	GBRCGHZXZGIIPK-UHFFFAOYSA-N	514.531	3.617	0	40	KHAB	
O[C@H](CNC1CCC(NC[C@@H](O)COCc2ccc(Cl)cc2)CC1)COCc1ccc(Cl)cc1	12540247	VFYFBSFMPCZEOD-CVQXOBEKSA-N	511.490	3.939	0	40	KHAB	
CCCc1cc(=O)oc2cc(OCC(=O)NCCCCCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12	15955207	AFBOUAQQIDOSKK-PZGXJGMVSA-N	512.647	3.955	0	40	KHAB	biogenic
CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(Cc2ccccc2)CC1	20080389	CKUVOAMSOSCKJI-VWLOTQADSA-N	501.635	3.576	0	40	KHAB	
O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(Oc2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)cc1	33354065	UOFYGVGZASPHFI-UHFFFAOYSA-N	574.549	3.948	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cc(C)cc(C)c2)cc1OC	59646266	QGLXSKKKMXUZDC-UHFFFAOYSA-N	564.664	3.952	0	40	KHAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	60028783	RGPXRHDZAIJAJB-AWEZNQCLSA-N	543.454	3.982	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cc(Cl)cc(Cl)c1	60060062	XJVOPGGWXWFCPI-UHFFFAOYSA-N	529.427	3.594	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1N	100284638	WXZJWXLFTCNVJK-QHCPKHFHSA-N	535.576	3.803	0	40	KHAB	
Cc1ccc([C@H](C(=O)NCc2ccc(F)cc2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)o1	100324696	UOQYOLKIXHVXIN-HXUWFJFHSA-N	527.603	3.626	0	40	KHAB	
O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc(-c2ccc(O)cc2)cc1	103135148	VAKYVICCZGLXGZ-UHFFFAOYSA-N	530.602	3.902	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	215921363	AKBGGPCVZCWTJZ-UHFFFAOYSA-N	570.011	3.557	0	40	KHAB	
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1NS(=O)(=O)c1ccccc1	216430143	FGWQUYNAMKMZKH-UHFFFAOYSA-N	523.596	3.639	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H](C)C(=O)NCc2ccncc2)cc1	222952659	GPFRBQOLTDEXKE-HSZRJFAPSA-N	564.708	3.541	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223449327	RCVWFPBKELJSMN-HHHXNRCGSA-N	597.709	3.919	0	40	KHAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224371410	SBCAMYSQDACEKB-UHFFFAOYSA-N	592.139	3.905	0	40	KHAB	
C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224408347	RBXBPGDIVDYQQI-QGZVFWFLSA-N	578.540	3.518	0	40	KHAB	
Cc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	224726333	UBSAZLWWRQXFAG-OAQYLSRUSA-N	525.671	3.786	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225130272	NWFGKRBAEXVSRB-XMMPIXPASA-N	545.702	3.646	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225449169	QOMWDJNERHMFDV-DEOSSOPVSA-N	501.693	3.917	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225473551	DWFYVCAZUIXBKE-NRFANRHFSA-N	503.665	3.573	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225604932	RSBKMGXEMRJCBJ-DEOSSOPVSA-N	532.037	3.631	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225623455	DTZKZGCDHNGMPO-PGRDOPGGSA-N	554.109	3.845	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260952390	KCFXZXQBQNWWJB-FGZHOGPDSA-N	547.718	3.972	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260964247	ZPMLXXAZUZTOOD-LJQANCHMSA-N	568.534	3.803	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260977329	NOWNFDAAKTZJTD-HOTGVXAUSA-N	516.010	3.716	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	260983944	OPKKGDSVJAPWPB-OFVILXPXSA-N	517.692	3.964	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1	408622750	QXRMSJDKAAZNDL-UHFFFAOYSA-N	516.019	3.940	0	40	KHAB	
CCc1cccc(CC)c1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408677637	BBDQILDJOCMMMD-QKYIWSEVSA-N	502.611	3.936	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3OC)c(=O)n2[C@H]1c1ccc(OCC)cc1	408834132	TWDWZLWCMCWIJZ-VZIOXZNFSA-N	587.492	3.977	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1	409096834	LGBYXWXJBGQZRY-OEAKJJBVSA-N	528.565	3.861	0	40	KHAB	
O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(Br)cc1)c1ccccc1	409388233	SWRCISRWNWFQCK-WOJBJXKFSA-N	512.312	3.923	0	40	KHAB	
COC(=O)C[C@H](c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O)c1cc2cccc3c2n(c1=O)CC3	524729998	QNHBZTRUTWOVNJ-WRGVRERRSA-N	556.571	3.895	0	40	KHAB	biogenic
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)NCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	524730254	BITKQPNZDUODJP-XUZZJYLKSA-N	539.632	3.798	0	40	KHAB	
COc1ccc(CN2CCOC[C@](O)(COc3cc(C)cc(C)c3C)C2)cc1OCCn1ccnc1C	585281660	ODKLJLKYDNZQIV-LJAQVGFWSA-N	509.647	3.847	0	40	KHAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc3c(c2)C[C@@H](C)O3)CC(=O)N[C@H](CC(C)C)C(=O)N1C	643584276	KZODKWAQXCXILN-CGNDNVFTSA-N	606.764	3.611	0	40	KHAB	
CCc1ccc(NC(=O)CN2CC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)cc1	1615128843	WHSPMMACZYNQLW-BKHJTQGXSA-N	572.750	3.869	0	40	KHAB	
CC(=O)Nc1ccc2nc(NC(=O)CN3CCC4(CC=CC[C@@H]5COCC[C@@H]5NC(=O)[C@@H](CC(C)C)NC4=O)CC3)sc2c1	2037879831	SEYAIOVBNRZMMF-KTIWRFAQSA-N	624.808	3.678	0	40	KHAB	
CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1	923712	SDNJUHLFJYJHIA-UHFFFAOYSA-N	529.688	3.642	0	40	KHAB	
O=C(NCc1ccccc1)[C@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	931957	WZSFUNWQWGDVNG-HOFKKMOUSA-N	501.562	3.636	0	40	KHAB	
O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1nc2c(F)c(F)c(F)cc2s1	3235661	JVKHXXJOPGDPMM-UHFFFAOYSA-N	532.477	3.886	0	40	KHAB	
COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c(=O)n2C3)cc1	4150051	QRBURYJGGVVMEU-FUHWJXTLSA-N	547.555	3.936	0	40	KHAB	biogenic,in-vitro
O=C(OC[C@@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	4964053	GUEPFYBEHGIHIW-BRKVKBHOSA-N	555.539	3.760	0	40	KHAB	
COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(c4ccc(O)cc4)CC3)c(=O)[nH]c2cc1OC	6136442	FSRUFBWBFDBQAS-MHZLTWQESA-N	545.644	3.654	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2F)[C@@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N	6445525	CUSNECJSYAICAH-XMMPIXPASA-N	546.628	3.954	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O	8791288	ABRWFMLENFYTRW-HJNYFJLDSA-N	515.651	3.562	0	40	KHAB	biogenic
O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)N1CCN(c2ccc(F)cc2)CC1	9831556	AKRQGGHIIMKEHE-UHFFFAOYSA-N	524.600	3.707	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@@H](C(=O)NC(C)(C)C)c3ccc(O)cc3)n2)o1	12477667	URETYVOILPOAPO-HSZRJFAPSA-N	506.538	3.775	0	40	KHAB	
NC(=O)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21	12555705	JAJLNFCHTNLFFL-KRWDZBQOSA-N	509.971	3.687	0	40	KHAB	
O=C(NC1CCCC1)[C@@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	12704175	VMDJZNVNDYWLEH-NZQKXSOJSA-N	529.066	3.863	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2Cl)[C@H](C(=O)NC2CCCC2)c2cccs2)c1N	12704301	GJQVGWQXYCUCQH-IBGZPJMESA-N	518.064	3.982	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCc2ccccc2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1	13028428	JQSLWZPTNVVWRJ-IRPSRAIASA-N	527.625	3.895	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC(C)(C)C)c1ccc(OCC)c(OC)c1	13029233	QFHFAPUJEVNTSM-SANMLTNESA-N	525.650	3.750	0	40	KHAB	
COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)NCCc1ccc(OC)c(OC)c1	15979913	OROIQCGEJYFOAH-QGZVFWFLSA-N	518.611	3.672	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc2ccccc2c1	16010084	HOTNDFCDXYFCRR-TUAOVVRQSA-N	507.521	3.852	0	40	KHAB	
Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	22317074	IVRSYDLXGPWNOE-FQEVSTJZSA-N	500.642	3.780	0	40	KHAB	
COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2cccc(Cl)c2)cc1OC	27100824	OIVJBTMVOGRRDI-JOCHJYFZSA-N	501.004	3.789	0	40	KHAB	
C[C@@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccccc1	38856013	SPMIPUQBXQMZFU-MWTRTKDXSA-N	514.003	3.997	0	40	KHAB	
COc1cccc(Cn2nc3n(CCC(C)C)c(=O)c4ccc(C(=O)NC5CCCCC5)cc4n3c2=O)c1	45943653	PDVXXTZSCQLITP-UHFFFAOYSA-N	517.630	3.976	0	40	KHAB	
CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)COc1ccc(I)cc1	59931492	KGESPKCULHHECU-UHFFFAOYSA-N	523.327	3.786	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4c(Cl)cccc4s3)cc2)C[C@@H](C)O1	60209412	PFQVABZKMJKOAU-CALCHBBNSA-N	537.107	3.956	0	40	KHAB	
CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21	97982528	KTNLXTUDDUMMJV-LBPRGKRZSA-N	535.372	3.542	0	40	KHAB	
COC(=O)[C@H]1[C@]2(C)N=c3s/c(=C\c4ccc(-c5ccc(Br)cc5)o4)c(=O)n3[C@@H]3c4ccccc4O[C@]132	102437634	TYTPXBPIOZVXAW-ZBTKPLIBSA-N	563.429	3.676	0	40	KHAB	
COc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1S(=O)(=O)N1CCCCC1	103027223	DRWGHWHPOSABGQ-UHFFFAOYSA-N	543.667	3.947	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2ccc(C)cc2C)cc1	103781525	MHZRIVDRLJHXKD-UHFFFAOYSA-N	608.746	3.804	0	40	KHAB	
COC(=O)C1=C2[C@]3(O)C[C@@H]4C[C@@H]5[C@@H]3CC[C@H](C)N5[C@@]24[C@@H]2CCC[C@H](OC)[C@@H]2[C@@H]1OC(=O)c1ccccc1	104221998	YYRMLJPFAHKRJD-HXQMLZOWSA-N	507.627	3.503	0	40	KHAB	
Cc1nc(NC(=S)NC(=O)c2ccccc2I)ccc1I	105313010	GHCVMCXOCMAZQD-UHFFFAOYSA-N	523.137	3.726	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1	214633646	CKJWAHOAJCAUSA-BUVRLJJBSA-N	553.637	3.615	0	40	KHAB	
COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)S(=O)(=O)c1ccc(C)cc1	215952976	BPIJQQFKYXCIFV-UHFFFAOYSA-N	581.676	3.737	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223066673	NYBVCTZIZZKEGE-RUZDIDTESA-N	553.681	3.761	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223245520	QILGKGYGORLMDT-QZTJIDSGSA-N	564.502	3.706	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O	224036272	IRRYKGHBGIDHSJ-HHHXNRCGSA-N	521.683	3.927	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224745739	NCDCBLQEZUPVND-SANMLTNESA-N	507.656	3.617	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224769359	LDGJGZWPGFSPTQ-XMMPIXPASA-N	505.656	3.806	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224789118	JBHWPYWMIAZWNL-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224865974	LUWFQRAZMOSOCA-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1nnc(SCc2ccccc2)s1)c1ccc2c(c1)OCCO2	225133614	KHNCOEFWUWREDM-UHFFFAOYSA-N	520.658	3.787	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225166220	GRKVJQMEUPOJAE-FQEVSTJZSA-N	561.676	3.967	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	225567667	IXQUSOKNAZKRDO-HHHXNRCGSA-N	521.683	3.927	0	40	KHAB	
C[C@@H]1CCCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCc3cccnc3)n2)C1	225940495	STIKPFQNJOWUBN-OAQYLSRUSA-N	502.692	3.921	0	40	KHAB	
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=Cc4ccccc4N2[C@H]3C(=O)c2ccc(OC)c(OC)c2)cc1	248132567	LNQMEVYMPUUNFU-DQTXXJETSA-N	510.546	3.985	0	40	KHAB	
CCOC(=O)[C@H]1[C@H](c2ccc(Cl)cc2Cl)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	248265524	DLDWYWNGRFUJDX-VOGVJGKGSA-N	542.256	3.541	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260754525	QQNAXXLJZWYSGA-LJQANCHMSA-N	524.083	3.837	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2	260762578	QQMVCNXUFFRNES-XMMPIXPASA-N	616.534	3.720	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260787494	MMGBYGDHKHDBLQ-LJQANCHMSA-N	506.068	3.891	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260990317	PUECAVRQMYRIDI-BWKNWUBXSA-N	517.692	3.882	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	261001324	RTEWGSHHKXRODZ-AVRDEDQJSA-N	552.093	3.947	0	40	KHAB	
CCOc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(I)c1OCC(N)=O	408559050	UDUIGRGQRCPKAZ-LJQANCHMSA-N	532.787	3.986	0	40	KHAB	
CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCCOC)CC2=O)cc1	408583192	ZIFJSHIDPHZUNP-IBGZPJMESA-N	546.462	3.843	0	40	KHAB	
O=C(COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1ccccc1Cl	408677790	FECLXFQEMROJDT-TXFWVUOCSA-N	500.938	3.714	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc(C(F)(F)F)c1	408691435	ZVNSJGHYMZCJOS-QXUYJFJKSA-N	512.484	3.606	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(OC)c(Cl)c3)S(C)(=O)=O)cc2)cc1	408712283	HHEXXKZHRZAECB-INIZCTEOSA-N	568.073	3.951	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408988262	RVXKLHQLFFCJDX-VEOZPNHKSA-N	572.639	3.667	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(I)c3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409029775	BHOOUXJAUGKUJQ-QTUJNPFGSA-N	757.397	3.822	0	40	KHAB	
CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1	409069188	LYCNNPUKRKHPGY-KAYWLYCHSA-O	501.607	3.566	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\[C@@H]4C(=O)N(c5ccccc5)N=C4C)c(=O)n32)cc1	409092033	SJYHVCXNGRTKTN-UVUVBMQPSA-N	577.666	3.873	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409111360	AAKWDQWVKFJXOF-ULWNEYHBSA-N	539.613	3.591	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409170131	TWIYHRISXIDJGH-CBYYHRJHSA-N	587.645	3.731	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409174485	UPSYDAHVHRVUER-UHFFFAOYSA-N	528.583	3.758	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2ccc(O)c(Br)c2)C1=O)N1CCN(c2ccccc2)CC1	409193044	AOKWGXDUOVHEMK-CPNJWEJPSA-N	502.390	3.540	0	40	KHAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(Cl)cc3)cc2)cc1OC	409195662	RLAXFBMHGXWBCQ-UHFFFAOYSA-N	519.019	3.573	0	40	KHAB	
O=C1CCCCN1CCCOc1ccc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)cc1	585278897	AWIJLMCJUNEYDC-HHHXNRCGSA-N	503.039	3.764	0	40	KHAB	
C[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(CO)cc1	1942246453	PRLBUJSXOZKWLC-QXGWMLRCSA-N	814.940	3.595	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	709427	TXTDUYJAYZROHX-KDSDTBODSA-N	511.603	3.891	0	40	KHAB	
Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)Cc2nnnn2Cc2ccccc2)cc1	1373898	XPAJVKKQVOMJMK-UHFFFAOYSA-N	508.582	3.845	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1	6225851	XOHUXXQJUYVFNS-ACEGTKJHSA-N	563.857	3.928	0	40	KHAB	
Cc1ccccc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@H](C(=O)NC(C)(C)C)c1ccncc1	6443980	NWQONXIHQZFPDH-DEOSSOPVSA-N	501.566	3.872	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(C)cc2)cc1	12479664	YLUHRNUSHYOGSI-QFIPXVFZSA-N	509.632	3.692	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)COc2ccc(Cl)c(C)c2)c1	13126415	QQOXBOOGXAORPX-UHFFFAOYSA-N	503.404	3.893	0	40	KHAB	
Cc1ccc(NC(=O)NC[C@@H]2COc3ccccc3O2)cc1NC(=O)NC[C@@H]1COc2ccccc2O1	16347485	FPAKYAOSUVZRNQ-WOJBJXKFSA-N	504.543	3.918	0	40	KHAB	
COCCn1c(SCC(=O)c2ccc(Br)cc2)nc2cc(C(=O)NC(C)C)ccc2c1=O	20945870	AEQRWPILBCZGBM-UHFFFAOYSA-N	518.433	3.919	0	40	KHAB	
C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O	31155002	QZGOQORSUIQVIR-ONPMWUKPSA-N	515.603	3.573	0	40	KHAB	biogenic,in-vitro
COc1ccccc1NC(=O)[C@H]1[C@@H](c2ccc(O)cc2)[C@@H](C(=O)Nc2ccccc2OC)C(=O)C[C@]1(C)O	36556599	HRSWADFWTNGBOC-QNVWVOQGSA-N	518.566	3.727	0	40	KHAB	
Cc1ccccc1C(=O)N[C@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	43751628	HRQHMEOMFFUNQM-BXTJHSDWSA-N	513.878	3.577	0	40	KHAB	biogenic
O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	60018062	PDXRJXATSSXTLA-UHFFFAOYSA-N	540.598	3.856	0	40	KHAB	
CC(=O)c1ccc(OC(=O)[C@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)cc1	70672777	UZSYSIGWKIAMGI-DQTXXJETSA-N	522.513	3.613	0	40	KHAB	biogenic
NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)[C@H](C(=O)NC2CCCCC2)c2c[nH]c3ccccc23)c1N	100325655	NYDVTTZAHMAIOG-DEOSSOPVSA-N	560.636	3.871	0	40	KHAB	
COc1ccccc1N1CCN([C@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2CCc2ccccc2)CC1	100342160	QJXKGOGFHWCKQP-GDLZYMKVSA-N	535.652	3.986	0	40	KHAB	
CCOC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OC(C)(C)C	100437974	YTTHRTQZFZNGQA-LBPRGKRZSA-N	561.154	3.600	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	103026481	YWEGNAWALOFIBZ-UHFFFAOYSA-N	530.521	3.549	0	40	KHAB	
CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1ccccc1I	105304036	WXTLPJNJZXACJL-UHFFFAOYSA-N	523.425	3.996	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(Br)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	105501145	BUFGXUTWJRJSOQ-HSELDNCXSA-N	541.423	3.598	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)cc1	215952716	MNHFNVWLZKKSDL-UHFFFAOYSA-N	543.667	3.982	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccc(F)cc2)C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1	222889633	LDZCHTVTFUBATQ-QFIPXVFZSA-N	581.710	3.984	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	222991959	FDHMHPSHNZIOIQ-VWLOTQADSA-N	569.655	3.654	0	40	KHAB	
CCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223296942	CLUMXPCEXCMKQW-MHZLTWQESA-N	507.656	3.745	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223812190	RFTKQROUYJHAHX-JOCHJYFZSA-N	521.655	3.714	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O	223967059	FEYPAGCDIMAASF-QGZVFWFLSA-N	514.420	3.769	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224178925	ILJZSALLAFOTKP-AREMUKBSSA-N	579.719	3.779	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	224577897	GGYCNYXRSBWERV-VWLOTQADSA-N	515.676	3.636	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224721650	LEQNCBBAQQSGAQ-NRFANRHFSA-N	524.083	3.694	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	224868468	LRKKSYULKGRCDE-NRFANRHFSA-N	505.656	3.932	0	40	KHAB	
CC(C)(C)c1ccc(-c2noc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)cc1	225542303	WPPRCBFSTXXLOR-SFHVURJKSA-N	500.596	3.890	0	40	KHAB	
CC(C)(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(CCC(=O)O)C(=O)[C@@H]23)cc1	248150410	BEBVCKBJFBLMJS-FPZVQRFMSA-N	512.653	3.682	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	260754930	RJRWZFYKSMGPQE-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260762148	OLFIAZSWKGUWHH-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
Cc1ccc(CN(c2ccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc2)S(C)(=O)=O)cc1	260920139	FWSGSTJQEDTTKB-LJQANCHMSA-N	500.642	3.856	0	40	KHAB	
O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1	408596828	SJTUTXHERVWEQX-RUZDIDTESA-N	542.499	3.683	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cccc1OC	408764988	AYKZHPIUDOCMIG-FVTDTAELSA-N	675.554	3.529	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C3\C(=O)Nc4ccc(C)cc43)c2=O)=N1	409115839	LCZMMVJMCZVMNR-MYXKAAJQSA-N	506.587	3.505	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	409171169	YJVISBKEZZCQHO-MCLDLAQKSA-N	683.783	3.581	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc(Br)c1OCC(=O)OC	409274013	SZEHOQATBQZDHV-WQRHYEAKSA-N	555.447	3.694	0	40	KHAB	
Cc1ccc(C(=O)O[C@H](C(=O)Nc2ccc(N(C)C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1	409382016	JVIVYGGJRWYTSN-BJKOFHAPSA-N	504.539	3.844	0	40	KHAB	
CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(Cl)cc2)CN(C(=O)Cn2nc3ccccc3n2)CCO1	585287413	WBYQOCNHOXKRRA-GDLZYMKVSA-N	548.043	3.810	0	40	KHAB	
Cc1ccnc([C@@H]2CCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)n1	643554934	RVOQWFKFAINJOD-VWLOTQADSA-N	519.690	3.842	0	40	KHAB	
CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cc(-c4ccccc4)[nH]n3)CCO2)C1=O	643556058	GLYFFHNUOUSWRI-GDLZYMKVSA-N	502.615	3.942	0	40	KHAB	
CCOc1ccccc1C(=O)N1CCCN(C(C)C)CCN(C(=O)c2cn(C)nn2)Cc2ccccc21	643565497	HNEXLZJLKDDSCI-UHFFFAOYSA-N	504.635	3.617	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OC	2125729	YYUFKXDNNHNVFJ-QPWQWLJXSA-N	586.666	3.970	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1	2313361	YOYYBLMLLHKXMB-IGSWSUAKSA-N	532.549	3.896	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(OC)cc2)cc1	6600978	IRJQQIFTBDVMFS-QHCPKHFHSA-N	537.642	3.678	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	8451777	ORICOPRAVTZIOG-HTCWZNLXSA-N	664.534	3.856	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@@H](C(=O)NCCC(C)C)c3ccco3)n2)cc1	12479962	DJUDGZPINFYNRD-RUZDIDTESA-N	502.575	3.884	0	40	KHAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H](NC(=O)c1c(F)cccc1F)C(C)C	15635025	YYFRKVHSUJCLII-DEOSSOPVSA-N	505.562	3.992	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	20080407	RNRIBVGOLFZIFB-RUZDIDTESA-N	531.617	3.559	0	40	KHAB	
CC[C@H](C(=O)c1ccc(Br)cc1)[C@@H]1[C@@H](C(=O)NNC(=O)c2ccccc2)C(=O)OC1(C)C	22134103	YHTDVJFMMZIRJP-GBESFXJTSA-N	501.377	3.687	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	59922848	MUOPSXAARAEUMN-UHFFFAOYSA-N	551.650	3.728	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1	59923873	CIEDYLFVRBJDNW-UHFFFAOYSA-N	551.650	3.972	0	40	KHAB	
O=C(Nc1ccc(C(F)(F)F)cc1)[C@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C(F)(F)F	62260661	FNRMNMMETFNKCU-QZTJIDSGSA-N	501.427	3.925	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3Br)c2C)c1	71327346	OFJXDROPVTYUQZ-UHFFFAOYSA-N	500.353	3.725	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@@H](CC(C)C)N[C@]4(C(=O)N(CC(=O)N5CCc6ccccc65)c5ccccc54)[C@@H]3C2=O)cc1	98007363	PGZILDWXWNYEMZ-USQVLRNNSA-N	605.695	3.600	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	100335807	WGQMPTPEYMJDLL-AYWVHJORSA-N	573.650	3.522	0	40	KHAB	
CCOC(=O)[C@@H]1[C@H](c2ccc(OC)c(OC)c2)C2(C(=O)OC3(CCCCC3)OC2=O)[C@H]2c3ccccc3C=NN12	101360638	GCOAZBKRJLGGAY-CCDWMCETSA-N	548.592	3.870	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1	105500611	NDGZNQVKICQPEA-FBHQFGEZSA-N	527.440	3.960	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	208354316	ILDIUTYWKXIZAK-IGSGOFENSA-N	621.893	3.960	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	222856623	DJHJMHQFXSTSTE-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	222932228	JTIJNSADPVUIEV-RUZDIDTESA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222964643	XNSNRYZQMKMENM-OAQYLSRUSA-N	541.645	3.724	0	40	KHAB	
CCOCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223156627	WSNAERULQIECAU-GDLZYMKVSA-N	583.726	3.770	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223210126	GCXWQISNLKYIOY-XMMPIXPASA-N	530.735	3.947	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1	223261563	UUPPXHRAVGTXHT-NRFANRHFSA-N	514.475	3.875	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223425259	WGFZEHLQWHHVNN-VWLOTQADSA-N	529.609	3.507	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223641352	FLQMGEMNKQOQGC-VWLOTQADSA-N	530.735	3.948	0	40	KHAB	
COc1ccc(OCCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1	223740274	OGEQOBORMIYVLZ-UHFFFAOYSA-N	504.992	3.748	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2C)c2ccc(F)cc2)cc1OC	223918025	JEYDAPUUNIRSQA-UHFFFAOYSA-N	516.591	3.850	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccc(Cl)cc2)cc1	224285504	SELLXVTXQIWSQH-UHFFFAOYSA-N	592.139	3.823	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224312237	JGQZDKQKMWQWDI-XMMPIXPASA-N	553.100	3.958	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224889134	FFUKALCZDSASGH-HSZRJFAPSA-N	568.534	3.803	0	40	KHAB	
Cn1c(=O)sc2cc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccc(Cl)cc4)c4ccccc4O3)ccc21	225046168	UEUGPDNRRZWATD-HXUWFJFHSA-N	516.000	3.848	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225211867	HJBSSEKEUSSARM-GOSISDBHSA-N	584.533	3.566	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225241609	WDBUYUGXOCQQNM-RBUKOAKNSA-N	509.619	3.843	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225365871	VCIJWKOUCLTAIZ-DHIUTWEWSA-N	595.718	3.994	0	40	KHAB	
COC[C@H](C)NC(=O)Cn1cc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)cn1	245225970	CBOKFEUGJAGTLX-JQFCIGGWSA-N	539.946	3.797	0	40	KHAB	
CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1C[C@@]23C=C[C@@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@H]3C5	253505192	RQZDWSUDRWEDPG-RNYSDVLHSA-N	671.835	3.737	0	40	KHAB	biogenic,in-vitro
CC(C)(O)[C@H](O)CC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(C[C@H](O)[C@]12C)[C@]1(C)C[C@H](O)[C@@H](O)C(C)(C)[C@@H]1CC3	253530001	YRXIDKUVBPMNRA-VGCFESFZSA-N	508.740	3.559	0	40	KHAB	endogenous,in-man
Cc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)CC[C@H]3O[C@@H]21	257292846	QNECJLZLCKRVNL-ZEWLNRLRSA-N	515.651	3.620	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260806625	SJOAUWOXADKPSF-OAQYLSRUSA-N	517.692	3.616	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260813299	VMGOEXKWPFBEHZ-OAQYLSRUSA-N	515.676	3.554	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1	408546438	SOJJITMCAMWBER-UHFFFAOYSA-N	511.619	3.764	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)NCc1ccc2c(c1)OCO2	408590008	IPQWARANFPYPSX-UHFFFAOYSA-N	514.987	3.905	0	40	KHAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H](C(C)C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408687629	UYOGAKMYYZXDKF-QPOHIBMRSA-N	505.409	3.549	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1	408714810	XBWWESLBCFHGAF-UHFFFAOYSA-N	560.525	3.958	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC	408989926	VQFUXAXFIPHCDY-CUJRCQHQSA-N	628.703	3.895	0	40	KHAB	
O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)NC[C@@H]1CCCO1	409071096	OKYZHWZODKWDSQ-SFHVURJKSA-N	501.830	3.589	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1cc(OCC)c(OC)cc1Br	409109607	IBNPCVSSIUJREA-VFJWVMJUSA-N	632.920	3.944	0	40	KHAB	
CC(C)c1ccc(OCC(=O)NCc2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)cc1	409159886	VRXMWJBUXOKAJV-UHFFFAOYSA-N	579.464	3.969	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(Br)c1OCC	409237664	AYYXTYAYGRTPDQ-GZTJUZNOSA-N	518.364	3.787	0	40	KHAB	
COC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)c1	409379110	UIBWEODFDQTFPS-DHIUTWEWSA-N	519.506	3.564	0	40	KHAB	
Cn1c(=O)n(CCOc2ccc(CN3CCOC[C@](O)(COc4ccc(Cl)cc4)C3)cc2)c2ccccc21	585272408	IOUKZNGSZKUSCN-LJAQVGFWSA-N	538.044	3.715	0	40	KHAB	
COc1ccc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)cc1OCCCN1CCCCCC1=O	585280863	UGGGHUVTAOZJPP-LJAQVGFWSA-N	530.637	3.648	0	40	KHAB	
O=C(Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2)NCCCN1CCCC1	643572771	HUQQQYWPHAIMCX-UHFFFAOYSA-N	506.691	3.512	0	40	KHAB	
Cc1cccc(C(=O)N2CCCCC3(CCN(Cc4ccccc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)c1	643577885	HIPZMEIZCBCRPO-RRPNLBNLSA-N	508.659	3.559	0	40	KHAB	
O=C(O)c1ccc2c(c1)C(=O)N(c1cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)cc(C(F)(F)F)c1)C2=O	805415	BTYKFAXUVSVBIG-UHFFFAOYSA-N	524.363	3.703	0	40	KHAB	
COc1cc2cc(CN(CCCN3CCOCC3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2cc1OC	895493	JMQDOFXJBMDFLX-UHFFFAOYSA-N	510.660	3.775	0	40	KHAB	
COc1ccc(C(=O)Cn2nnc(-c3ccccc3NC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1	1372710	PHRXCRHULBOASR-UHFFFAOYSA-N	503.515	3.510	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)n2-c2ccccc2)c1	2655362	XWCCPUIRMJBNNC-UHFFFAOYSA-N	564.693	3.795	0	40	KHAB	
COCCNC(=O)c1ccc(Cn2c(SCC(=O)Nc3cc(C)on3)nc3ccc(Br)cc3c2=O)cc1	2973910	OAFIIPWZIHJKFH-UHFFFAOYSA-N	586.468	3.611	0	40	KHAB	
NC(=O)c1cc(NC(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc(C(N)=O)c1	3444580	LPYGINJPGLTQTD-UHFFFAOYSA-N	502.914	3.549	0	40	KHAB	
O=C(CNC(=O)OCc1ccccc1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	5221465	VQGFHUMSSSAJLJ-VWLOTQADSA-N	518.566	3.665	0	40	KHAB	biogenic
Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)c2cccc(O)c2)cc1	12477127	MJBGTUQEXAWDPZ-XMMPIXPASA-N	502.575	3.945	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1	12701961	URGVFQKCGUUELR-AHWVRZQESA-N	520.609	3.595	0	40	KHAB	
C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NCCc1ccccc1F	12887795	KYTXMKMPZIKNFJ-CCXQXCJASA-N	510.569	3.641	0	40	KHAB	biogenic
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccncc2)c(OC)c1	13031155	XZNCGUCVOYGHEU-HHHXNRCGSA-N	516.602	3.780	0	40	KHAB	
COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1	13809800	YEJNASGANIHTBI-SJJVXOANSA-N	511.603	3.891	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2ccccn2)cc1	15320773	RYTYTLZGUWPGTO-JOCHJYFZSA-N	506.559	3.929	0	40	KHAB	
O=C(Nc1ccccc1Cl)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	20109254	IWFQJDMKFDMAEZ-UHFFFAOYSA-N	512.994	3.709	0	40	KHAB	
CCn1c(SCC(=O)N2CCN(C)CC2)nnc1[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C	38536856	GDWWAKCDIOIZDZ-LJQANCHMSA-N	513.495	3.598	0	40	KHAB	
O=C(Cc1ccccc1)NC(=S)Nc1c(I)cc(I)cc1C(=O)O	100007445	PBNGEJZXSXVDJO-UHFFFAOYSA-N	566.158	3.650	0	40	KHAB	
COC(=O)Cn1c2c(sc1=O)[C@@H](c1cc3c(c(OC)c1OC)OCO3)CC(=O)N2c1cccc(Cl)c1	100251128	QDNMGRGIDNMLKJ-OAHLLOKOSA-N	532.958	3.682	0	40	KHAB	
COc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)cc(OC)c1OC	100335007	RYUDZMJFAQXONT-YKGWIAGDSA-N	601.660	3.729	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1	100429204	IHJZLLOFNZBQOA-DEOSSOPVSA-N	529.640	3.521	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(NCCCN3CCOCC3)s2)cc1	101263197	GARTXBVHRAJHNB-UHFFFAOYSA-N	535.713	3.560	0	40	KHAB	
CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222869073	WOUMVVIVFDJRMB-MHZLTWQESA-N	549.693	3.849	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223080639	CTWYUCGOYSBRHP-IGYGKHONSA-N	656.201	3.675	0	40	KHAB	
COCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223369764	BTALKJRBEKDKRO-SSEXGKCCSA-N	630.163	3.663	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223988775	MCLKPZAHYQSNQO-HXUWFJFHSA-N	587.670	3.600	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224214233	QIXZTBKZLICWDL-XMMPIXPASA-N	545.702	3.644	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224327576	ZZYWTCFXWMTCRR-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
CSc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C(=O)N1CCC(C)CC1	224395729	LQTMAEYOQAAIEA-UHFFFAOYSA-N	595.809	3.813	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(I)cc1	224588403	WTODOVSUKHFLDP-FQEVSTJZSA-N	510.372	3.622	0	40	KHAB	
CCc1ccccc1N(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(=O)(=O)c1ccccc1	224708718	JBIJGZJEKUWZTI-UHFFFAOYSA-N	507.656	3.593	0	40	KHAB	
O=C(NCc1cccc(CN2CCOCC2)c1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	224731250	VOFAAFXRBJNQLL-QFIPXVFZSA-N	540.513	3.684	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224936781	NIWRFLOAENRJIO-RUZDIDTESA-N	517.692	3.676	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	225241148	MUYRRZRHCGLCRP-LJQANCHMSA-N	538.508	3.857	0	40	KHAB	
S=C(NCC1(c2ccccc2)CCOCC1)Nc1nc(N2CCOCC2)cc(N2Cc3ccccc3C2)n1	225993394	LOXNXCQNCULBMT-UHFFFAOYSA-N	530.698	3.868	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(OC)c1)[C@H](Cc1ccccc1)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	260905159	WLOAMLQTXWHQOF-MUUNZHRXSA-N	609.745	3.787	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2cc(Cl)ccc2OC)cc1OC	260905773	SFMHJLGYZGUHFL-SFHVURJKSA-N	563.028	3.517	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1	261066045	OQRSCVQBCTWZJH-GDLZYMKVSA-N	611.761	3.891	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	261071361	PSJREWOENGAKSU-MOPGFXCFSA-N	552.093	3.599	0	40	KHAB	
O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)NCCCn1ccnc1	408624240	RXKWTIZXXJCWID-UHFFFAOYSA-N	525.856	3.696	0	40	KHAB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1	408681244	QQLJPNWPMUMUGC-UHFFFAOYSA-N	527.668	3.976	0	40	KHAB	
CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Br)cc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O	408681379	JDEQUZVGCOYCDV-LQOLNCQKSA-N	511.800	3.640	0	40	KHAB	
COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(I)c1OCC(=O)O	408920130	HLTPLMFEWCGSJC-NYIUWGNGSA-N	694.569	3.985	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408950678	UCSGKGWRPVYPLW-XQJRBFNUSA-N	501.029	3.792	0	40	KHAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NC[C@H]4CCCO4)c4ccccc34)N(C)C2=S)cc1	409124188	JSNKONKVZOOYTL-OOEUXUOGSA-N	518.639	3.940	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	409139984	GXTQPUGYJDIAJC-NXLSWJSLSA-N	626.529	3.705	0	40	KHAB	
CC(C)N1CCCN(C(=O)c2ccccn2)c2cc(F)ccc2CN(C(=O)CCCn2ccnc2)CC1	643561606	VYURYTOZYWWCFI-UHFFFAOYSA-N	506.626	3.987	0	40	KHAB	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)/C(O)=C(/NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	1560407456	BIIDKCLZRHNXRE-MKDBVDBWSA-N	809.865	3.990	0	40	KHAB	
COC(=O)c1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O	885199	WKHYVYVJALJAAQ-UHFFFAOYSA-N	508.644	3.544	0	40	KHAB	
CC(C)[C@H]1Cc2c(sc3c2c(=O)n(Cc2ccccc2)c2nnc(S[C@H](C)C(=O)N4CCOCC4)n32)CO1	1248834	MQCRPFBBKCVLQF-YLJYHZDGSA-N	553.710	3.591	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1	1341853	MREMLQCAJXIKPS-DFHRPNOPSA-N	527.581	3.538	0	40	KHAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)Nc1nnc(C2CCCCC2)s1	1876813	NJDUYFGTHPGADC-UHFFFAOYSA-N	576.564	3.662	0	40	KHAB	
CCc1ccc(N2C(=O)NC(=O)[C@@](Cc3ccc(Cl)cc3)(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1	2134512	WKUKGVKEJAITGE-INEJIFKHSA-N	559.066	3.995	0	40	KHAB	biogenic
CNC(=O)COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC(C)(C)CO)c3)c3ccccc23)cc1	2300758	ZZXXGANYTMUTQZ-UHFFFAOYSA-N	549.653	3.523	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	6193782	QUKKJTHXEGUVNM-XMMPIXPASA-N	541.578	3.708	0	40	KHAB	
COc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2c1	6282842	JWGFAOFOBQCLCB-IGKIAQTJSA-N	514.630	3.746	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1	7058966	KTNPMLUARJAFAC-QFIPXVFZSA-N	525.606	3.809	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CCN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)CC1	8435250	KOIDIVQITSMSSF-UHFFFAOYSA-N	668.744	3.726	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	8437324	CTVVORCIBYCTAK-SFKHYTNKSA-N	584.650	3.990	0	40	KHAB	
CC(C)C[C@H](NC(=O)[C@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O)C(=O)NC1CCCC1	15959141	MFKUMQGHYRCYBM-JYUFKMNQSA-N	535.689	3.818	0	40	KHAB	biogenic
COc1ccc(CCN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)Cc2nnnn2C[C@H]2CCCO2)cc1OC	20081783	KCHDNJROUDMULU-XMMPIXPASA-N	532.645	3.573	0	40	KHAB	
CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1	57641049	BFNYWBXDDLRQNE-UKILVPOCSA-N	506.582	3.843	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	60017973	BHDPDGMPJOCMQR-UHFFFAOYSA-N	567.064	3.855	0	40	KHAB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc(OC)c1OC	97979311	LRUWIJUDTKHZQB-JXMROGBWSA-N	553.033	3.736	0	40	KHAB	
CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)/C=C/c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl	97980028	CBEFEBMHPZEXRK-LFAOLKIESA-N	556.062	3.515	0	40	KHAB	
COc1cc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc(OC)c1OC	100308152	OVLPSSSHIVMVDZ-RUZDIDTESA-N	589.674	3.863	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1OC	100309036	BRHSGGQTMSWSHZ-QHCPKHFHSA-N	555.632	3.818	0	40	KHAB	
C[C@@H](OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	103099448	UAUZTLKVWSUIIO-LLVKDONJSA-N	570.373	3.680	0	40	KHAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	109645784	JOUCRMJJEDXQFN-UHFFFAOYSA-N	546.627	3.917	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	222462581	GTAPCBSAFRMNJF-NRFANRHFSA-N	509.628	3.717	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222586797	AWZVNDQJNZEIGA-SANMLTNESA-N	543.636	3.897	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCCSc1nc(-c2ccccc2)n[nH]1	222708016	LZLXBZDVPCQOGR-UHFFFAOYSA-N	549.678	3.901	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)NC)c2ccccc2)cc1	223216238	UHZRKLLGSVPVPD-SANMLTNESA-N	541.645	3.973	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223254817	OROXWJOAFXZAKO-IBGZPJMESA-N	520.866	3.966	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	223463716	UXRJLNDDAISWTO-AREMUKBSSA-N	507.656	3.786	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223521349	AACGEUFKERGABI-OAHLLOKOSA-N	519.973	3.678	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223656601	SDTXINXWFKBWQT-MRXNPFEDSA-N	534.000	3.987	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223808022	CLNDEURKXDGTKC-OAQYLSRUSA-N	520.051	3.598	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223892130	ABWDGMWNMVNLQK-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224126685	NDQQIFSBVUFSFB-NDEPHWFRSA-N	551.709	3.936	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	224574955	YRGBDICYYSKDGE-SANMLTNESA-N	583.707	3.851	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224769616	ZCLCNXXLDFZFOT-IBGZPJMESA-N	566.120	3.989	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	224853198	JVZAVYMCNCGKEM-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225634880	MNYCAROPIIZSAN-HHHXNRCGSA-N	571.143	3.956	0	40	KHAB	
COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)cc2)c1	226085137	BTIVPHCJLZJCOK-UHFFFAOYSA-N	520.567	3.572	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)N(C)C)c1	260952039	FPGMKBAVNJHSJJ-OAQYLSRUSA-N	532.682	3.531	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	260987583	CCOPGABHGPRFJO-SJORKVTESA-N	531.572	3.943	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260992450	QFIKNFIEQBMXJM-SJORKVTESA-N	528.046	3.586	0	40	KHAB	
COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)cc2Br)cc2cc(Cl)ccc21	408576906	HFTSNWGXVXYRTQ-UHFFFAOYSA-N	521.799	3.841	0	40	KHAB	
O=C(O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(I)cc3)c(Br)c2)C1=O	408588446	BOMUXVSTKFGFTA-OVCLIPMQSA-N	557.138	3.610	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1cc(Cl)ccc1Cl	408655163	LCOFFSGSHCWCET-JTQLQIEISA-N	519.168	3.975	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)no1	408675958	CGGZHUJJEBFEKE-SALAOISXSA-N	533.540	4.175	0	40	KHAB	
O=C1CCN[C@@H](c2cc(I)c(OCc3ccccc3)c(I)c2)N1	408736932	JVAGDPYADSGMBJ-QGZVFWFLSA-N	534.135	3.583	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408772346	OGOXGCKTWLYHCG-WSDUQJHMSA-N	690.272	3.852	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)s3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408937006	GMDFFKLXYKYWES-YHTSIIMFSA-N	539.860	3.894	0	40	KHAB	
CCCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	409032973	KLAUEDGBLBYMTH-OGEXXFCLSA-N	638.739	3.936	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409043854	ZYLHQOJHODXEME-IZBTWGKQSA-N	573.067	3.962	0	40	KHAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NCCOC)c4ccc(Br)cc34)NC2=S)cc1	409126101	ASWAJPAHOHIEFX-MTJSOVHGSA-N	557.470	3.827	0	40	KHAB	
CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1	409154252	KFSUSDXKBJJDNO-UHFFFAOYSA-N	518.437	3.659	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409168401	QZHNTLFNOQUXKJ-UHFFFAOYSA-N	506.621	3.755	0	40	KHAB	
COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)CC(=O)N32)c1	2099048	DVSZSQBSNVYRQJ-MUAVYFROSA-N	525.561	3.799	0	40	KHAB	biogenic
COc1ccc(CNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1OC	3145012	PBDMOZRRPQIHSZ-UHFFFAOYSA-N	519.417	3.978	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccccn3)C2=S)cc1	4762249	JETKRXLYASRSOU-QFIPXVFZSA-N	506.559	3.929	0	40	KHAB	
COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1OC	8896838	NKZCBJVARBMSFI-UHFFFAOYSA-N	504.612	3.793	0	40	KHAB	
Cc1cc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(C(C)C)cc1Br	9113170	SNZGEGVYGUPRDV-UHFFFAOYSA-N	511.438	3.919	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c1	20451476	APLDHXXKKZUUAD-UHFFFAOYSA-N	502.932	3.966	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccc(C)cc2)cc1	59980862	NAYGGWXJHXHRQM-HXUWFJFHSA-N	530.668	3.870	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1cccc2ccccc12	72328186	PGEPYTQGHDCUGF-KMBIYUNPSA-N	514.603	3.969	0	40	KHAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(I)cc3)cs2)cc1	97961184	BKILYFIFYQOSGC-UHFFFAOYSA-N	601.488	3.951	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)o1	100275999	VNLFSIQBOFXODX-RUZDIDTESA-N	548.575	3.841	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	100305137	NVHCGJYYIFFKON-GWXSLXSZSA-N	570.623	3.682	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NC4CCCCC4)[C@@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NCc2ccccc2)cc1	100431113	SSUAGWZIDSHRDB-SGPNBJLFSA-N	557.691	3.544	0	40	KHAB	
COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccc(F)cc2)cc(OC)c1OC	100837812	MKUJYZCQCZFVAJ-UHFFFAOYSA-N	558.617	3.550	0	40	KHAB	
CC1(C)NC(=O)N(CC(=O)OCC(=O)N(Cc2ccccc2)c2nc(-c3ccc(Cl)cc3)cs2)C1=O	103135054	PPKDVSWHSYYIBQ-UHFFFAOYSA-N	527.002	3.870	0	40	KHAB	
Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCC1(c3ccccc3)CCOCC1)O2	222894192	PYAWZEBLPZZCPI-SANMLTNESA-N	506.624	3.816	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223179970	YXSHDNQGDHPZOA-NDEPHWFRSA-N	551.684	3.975	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223256565	YWFIGQLREZWEIB-HHHXNRCGSA-N	554.688	3.523	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	223420435	UBVYGNBNPFZEPC-RUZDIDTESA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223609835	LNSGTDXOHBWIOG-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223620480	DYGHCDKLIPWQPV-QFIPXVFZSA-N	551.665	3.515	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223624779	CZQQBBVHNBRCRV-HSZRJFAPSA-N	517.692	3.883	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223750535	MUWYFJICOUJOSK-LJQANCHMSA-N	590.073	3.999	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223843083	WMPIXLVBNSOGTD-QGZVFWFLSA-N	510.031	3.721	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223847483	ILTCESFNHNIWMA-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCOc1ccc(Cl)cc1	223858129	CZMWTBJKFSNRBI-UHFFFAOYSA-N	520.966	3.641	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	224029361	SOZMRVIHMUOGQF-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224237432	ATYYAPZXALPBMH-QGZVFWFLSA-N	514.475	3.803	0	40	KHAB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224334370	QNDUCLTWQIIFIS-OAQYLSRUSA-N	578.540	3.518	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224492380	XFEAFWAMOYRFDR-IBGZPJMESA-N	518.438	3.842	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224659467	CKHTUCWZSKJJBX-MRXNPFEDSA-N	528.021	3.860	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224679380	RKEUHILLFVYYCO-QHCPKHFHSA-N	524.083	3.694	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2cc(C)cc(C)c2)cc1	224711357	CYZRCUQBHQKRMI-UHFFFAOYSA-N	521.683	3.956	0	40	KHAB	
COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(CCCN3CCOCC3)c2C)cc1	225211643	UJGNFZONJNYVQP-FQLXRVMXSA-N	562.740	3.984	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225398280	CUGVAPYTFNWPQH-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	225424165	BZFNJPQNJQUOLY-LJQANCHMSA-N	513.591	3.547	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1	226033602	CGPJNNMJFDCUQM-UHFFFAOYSA-N	529.684	3.658	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)c1ccccc1	226049282	PLSBFCFIPOGNKO-UHFFFAOYSA-N	537.667	3.893	0	40	KHAB	
Cc1noc(C)c1CCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCOCC2)C1	257272630	NDEUFDYYBQEICB-CVDCTZTESA-N	534.451	3.532	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	261024533	WHPDOUCTPUSKDX-MSOLQXFVSA-N	554.507	3.556	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1	261119252	ZANSZYWEWOMMQX-MUUNZHRXSA-N	609.745	3.645	0	40	KHAB	
CCCCC[C@H](O)/C=C/[C@H]1O[C@@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	299817155	HUDAMYXUDLGXNK-VEFXVNFKSA-N	680.953	3.813	0	40	KHAB	in-vitro
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1	408687235	ONRDQNCUXWUPMV-KVVMQPAJSA-N	544.604	3.544	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccccc3)S(C)(=O)=O)cc2)cc1	408696081	ZUNSRLASZNDEEL-UHFFFAOYSA-N	517.629	3.681	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC	408943732	LXBQWRAKVGOWFA-IYVASWNSSA-N	645.130	3.810	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c2ccccc21	409030517	DRVRIRNDJNFNMY-WWFXOLRUSA-N	543.645	3.625	0	40	KHAB	
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(I)c(OC(C)C)c(OC)c2)C1=O	409089927	PEUIAQBXJFVTQF-WWNSAXIVSA-N	505.330	3.685	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	409120302	WFXRSBVTZLCWJS-PGFYKJRFSA-N	595.677	3.733	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2cccc(C)c2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1	409388676	VMRLWNJHHKSXEA-DNQXCXABSA-N	533.533	3.954	0	40	KHAB	
CC[C@H](C)Oc1c(I)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	409398789	CRCHQZAMTKIEDZ-PFSWGADMSA-N	554.337	3.950	0	40	KHAB	
COc1ccc(CN2CCOC[C@](O)(COc3ccc(F)c(F)c3)C2)cc1OCCCn1ccnc1C	585280865	AZGKOSCEONTROS-MHZLTWQESA-N	517.573	3.590	0	40	KHAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)cc1OC	643576014	DAGIUZZSMFCZJE-AFEGWXKPSA-N	757.929	3.831	0	40	KHAB	
O=C(CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1ncc(Cc2ccccc2F)s1	2037879948	YOOBOXGCDQOHKE-HKBQPEDESA-N	591.709	3.779	0	40	KHAB	
C[C@@H]1CCCN(c2ccc(NC(=O)CN3CCO[C@@]4(CC=CCc5ccccc5OCCNC4=O)C3)cc2)C1	2037884973	MTMVHZGYJGUIPO-XJFCNFDWSA-N	532.685	3.630	0	40	KHAB	
COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)c1C	2650569	CFXUBXOODGAKAC-QGZVFWFLSA-N	501.605	3.833	0	40	KHAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)c2C(=O)NC)C1	2725227	IYJLMCLLDDANHC-CALCHBBNSA-N	562.714	3.541	0	40	KHAB	
CCOCC(=O)N[C@H]1CCc2cc(OC(=O)COCC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21	5941533	NGSBHZFTKFWKBZ-IBGZPJMESA-N	531.627	3.535	0	40	KHAB	
Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](c2cccnc2)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1	6172554	IYXMMFOAPYXXMW-XMMPIXPASA-N	557.602	3.738	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(OC)c(OC)c2)cc1	6601029	UQDVVFBBYUKDLZ-XMMPIXPASA-N	569.684	3.791	0	40	KHAB	
COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)N2CCOCC2)cc1	38152215	RHZUUBXOYXYENX-VWLOTQADSA-N	530.046	3.953	0	40	KHAB	
O=C(CSc1ncc(S(=O)(=O)c2ccc(N3CCCC3)cc2)c(=O)[nH]1)Nc1ccc(Cl)cc1	45922069	SOIUZZAGNVVVDO-UHFFFAOYSA-N	505.021	3.587	0	40	KHAB	
O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1)Nc1ccc(Br)cc1	59671387	GTYOPCHEAQUXBE-QZTJIDSGSA-N	528.881	3.812	0	40	KHAB	
CCn1cc(C(=O)N2CCc3ccccc3C2)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1	67338014	YXAMKGZFPCOFHR-UHFFFAOYSA-N	528.078	3.574	0	40	KHAB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1OC	98046293	NFNITCSKIUTWFS-JLPGSUDCSA-N	535.585	3.596	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)c2cc(Cl)ccc2OC)cc1OC	100218814	CUABALYWBCQEPM-MDZRGWNJSA-N	509.024	3.866	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc(Cl)cc1	100329956	FFBJGYQDYAKBQU-XUZZJYLKSA-N	553.044	3.830	0	40	KHAB	
O=C(CCCn1c(=O)c2ccccc2n(CC(=O)OCc2ccccc2)c1=O)NCCc1ccc(Cl)cc1	101330662	GYGVMFLIMMXXMH-UHFFFAOYSA-N	534.012	3.699	0	40	KHAB	
O=C(CCCCCn1c(SCC(=O)NCc2ccco2)nc2cc3c(cc2c1=O)OCO3)NCc1ccc2c(c1)OCO2	102755811	WPQDAZQKDZMSEO-UHFFFAOYSA-N	606.657	3.732	0	40	KHAB	
COc1ccc(Cl)cc1NC(=O)COc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1OC	103127173	GGIPOEIBKUKJEL-UHFFFAOYSA-N	529.958	3.801	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2ccc(C)cc2)cc1OC	216475313	OWRJHFNLUFGHKA-UHFFFAOYSA-N	520.611	3.710	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222459910	FFXNLLVDMQVXAY-PGRDOPGGSA-N	554.109	3.845	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	222459977	DUHXHGZAZRWJOX-VWLOTQADSA-N	528.074	3.801	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC)c2ccc(F)cc2)cc1	222614305	HJQDZVLGRCBLBA-IBGZPJMESA-N	545.608	3.722	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222768282	RUQHWEKLIVGMEG-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223068179	FGLUKZDWARMRDN-LJQANCHMSA-N	585.508	3.699	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223202502	AGOCEEVARACFBE-AREMUKBSSA-N	537.682	3.546	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223283510	AZIWMIFSTSTYSE-SSEXGKCCSA-N	529.681	3.716	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223345466	DIAJXJYCUYCDBW-LJQANCHMSA-N	530.474	3.630	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	223466166	GRAWTTGYPVGNQI-DEOSSOPVSA-N	511.619	3.617	0	40	KHAB	
C[C@@H](NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	223883656	VJVZTJRUBBATIF-OAHLLOKOSA-N	506.568	3.533	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	224132694	WAALOBOHKIJNJC-SFHVURJKSA-N	538.508	3.856	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1C	224221848	ZMUBGWHXRONGOA-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
Cc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1	224842339	RGURTGDGWBBGEY-SANMLTNESA-N	547.677	3.694	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	225360695	KBTCCVGJVYZYAX-LEWJYISDSA-N	525.671	3.946	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	225531896	XYEVXKVUOLKBKP-MHZLTWQESA-N	537.682	3.546	0	40	KHAB	
CN(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1cc(Cl)ccc1Cl	260825525	HCQHJSGESVJNAE-HSZRJFAPSA-N	562.475	3.767	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260842047	BFEUZZINXYSUEL-MUUNZHRXSA-N	597.734	3.643	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3cc(OC)ccc3OC)Oc3cc(C)ccc32)cc1	260845633	VJLNBAILPRHSAR-DWXRJYCRSA-N	526.611	3.855	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	260894174	DFKRQHAWMSLLIM-SJORKVTESA-N	542.471	3.686	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1	408684607	PFRFTZKQMWEBFY-QYVZARNFSA-N	552.583	3.627	0	40	KHAB	
CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1	408907705	CETGPTRAFJIBRM-FXZFNGGHSA-N	574.680	3.939	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(-c5ccccc5C(=O)O)o4)c(=O)n32)cc1OCC	408946672	PJZZVUNDGXIELM-MJRUJHQZSA-N	574.611	3.774	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(I)o4)c(=O)n32)cc1	409040289	YEMHHPNTZKZUCI-QFTJCQGQSA-N	578.428	3.783	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(OC)cc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(Cl)cc1	409108764	XYNZOJUMUMGNTO-XXMKCSCWSA-N	556.084	3.783	0	40	KHAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cc(F)cc(F)c2)CC(=O)N1	643558298	BSCDWOSVQAMRCU-NRFANRHFSA-N	507.965	3.804	0	40	KHAB	
O=C([C@@H]1CCCN1S(=O)(=O)c1ccccc1)N1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1	643560375	PJYZWHUFCNSPQV-SANMLTNESA-N	553.725	3.760	0	40	KHAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)NC3(CCCCC3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)cc1OC	643575963	AJCGKWOQPHOMSP-LQJZCPKCSA-N	755.913	3.777	0	40	KHAB	
CO[C@]12C[C@@H]3[C@H]([C@H](C)C1=CC(=O)O2)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@]1(O)[C@@](C)(C(=O)O)[C@@H](O)CC[C@]31C	1772591744	NUCMXWUOLGKGRH-CARLZOJPSA-N	634.678	3.532	0	40	KHAB	
COc1cccc(C(=O)Nc2cccc(OC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)c2)c1	712064	ZRYAWCOEZRLGCE-UHFFFAOYSA-N	530.986	3.841	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)C2CCCCC2)cc1	1373662	ZFYHBIMJTGLCQJ-UHFFFAOYSA-N	518.618	3.924	0	40	KHAB	
O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1)Nc1ccc(Cl)cc1	2648303	ZYKCCZSOQXQXDL-GOSISDBHSA-N	521.957	3.756	0	40	KHAB	
Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2ccc(F)cc2)c1	3632437	QFPWHIKBYKKYMB-UHFFFAOYSA-N	582.683	3.626	0	40	KHAB	
COC(=O)c1cccc(S(=O)(=O)N(CCc2cccc(C)c2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1	6442781	YNCBYDRTOQLNLN-UHFFFAOYSA-N	534.590	3.785	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(OC)cc2)cc1	6601053	IRJQQIFTBDVMFS-HSZRJFAPSA-N	537.642	3.678	0	40	KHAB	
CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N1CCC[C@H]1C(N)=O	8387191	YCFCMPUJZHWFAP-QNRWOPMTSA-N	679.859	3.849	0	40	KHAB	
CCOC(=O)N1CCN([P@](=O)(Nc2ccc3[nH]/c(=N\C(=O)OC)[nH]c3c2)Oc2ccccc2)CC1	8653319	UJLSCGKUDJOFCY-DHUJRADRSA-N	502.468	3.536	0	40	KHAB	
COc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)N2NC(=O)c2ccncc2)cc1	8691565	DGDACMHOPGMUMR-FQEVSTJZSA-N	528.352	3.908	0	40	KHAB	
O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@H]2C=Cc3cc(Br)ccc3N21	8992470	RAHSECQGGUPZRL-PBZQEHOFSA-N	507.384	3.696	0	40	KHAB	
Cc1ccc([C@H](C(=O)NCCC(C)C)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	12479440	FTNVODZEXGYIJX-JOCHJYFZSA-N	511.623	3.818	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)[C@@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)o1	12703011	VHTIOEIZLFWZOE-RUZDIDTESA-N	518.549	3.920	0	40	KHAB	
O=C(COC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1)NC1C2CC3CC(C2)CC1C3	13015295	GVLOVGLJXIIOCE-UHFFFAOYSA-N	503.437	3.785	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1N1CCCC1=O	20461113	VJBMNXDYRUVCNY-UHFFFAOYSA-N	515.613	3.732	0	40	KHAB	
C[C@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1	22304258	HWNDBUOXQQPYEM-KRWDZBQOSA-N	507.033	3.816	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2C)c2ccccc2OC)cc1	38771580	UYNHXFQJBNNTBG-UHFFFAOYSA-N	520.611	3.710	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O	44883398	SKHRGDXNPZSWDF-QHCPKHFHSA-N	516.645	3.683	0	40	KHAB	
O=C(Nc1ccc(C(F)(F)F)cc1)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F	62260660	FNRMNMMETFNKCU-ZWKOTPCHSA-N	501.427	3.925	0	40	KHAB	
O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)N1CCN(Cc2ccccn2)CC1	85875721	JBJUTMJXFCPNJR-UHFFFAOYSA-N	518.621	3.704	0	40	KHAB	biogenic
Cc1cccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)Nc2cc(C)ccc2C)c1	97985085	QFONPWKGBQRXCV-UHFFFAOYSA-N	634.784	3.874	0	40	KHAB	
CNC(=O)c1cc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)c3ccccc23)ccc1OC	98000102	KSWZCHBJGAKUDX-UHFFFAOYSA-N	560.680	3.653	0	40	KHAB	
O=C(O)c1cc(S(=O)(=O)N(Cc2ccco2)S(=O)(=O)c2ccc3c(c2)OCCO3)c(Cl)cc1Cl	102973508	ISFJMGDCWZKTLC-UHFFFAOYSA-N	548.378	3.636	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)c2)C[C@@H](C)O1	103105517	WGIKNNQAXPZMQL-OKILXGFUSA-N	534.940	3.952	0	40	KHAB	
CCn1c(SCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)nc2scc(-c3cccs3)c2c1=O	103119808	PICFIHONEGZANK-XMMPIXPASA-N	539.664	3.797	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1	103136205	NVWMMLZAIMYPEI-UHFFFAOYSA-N	549.605	3.622	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2c1CCCC2	145253046	RUTZLRLMNZOQDK-HOTGVXAUSA-N	506.646	3.854	0	40	KHAB	
CC1(C)[C@]2(C)CC[C@]1(C(=O)NCCN(CCNC(=O)[C@]13CC[C@](C)(C(=O)C1)C3(C)C)CCNC(=O)[C@]13CC[C@](C)(C(=O)C1)C3(C)C)CC2=O	150415407	SEJRDGJLSUYKMR-RYCNOJBMSA-N	680.931	3.994	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)c1	222812443	FFULWVJYRJJCCR-UHFFFAOYSA-N	531.656	3.647	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	222820933	NNGUFGRYMXVVCK-QHCPKHFHSA-N	524.083	3.755	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC)c2ccc(F)cc2)cc1	222852882	JAGAWAPVOWTYOH-FQEVSTJZSA-N	557.644	3.592	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223095212	FIHOUPVUGKGPDI-WJOKGBTCSA-N	641.234	3.659	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223145892	XXXJINUZMUREBA-HHHXNRCGSA-N	521.683	3.846	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223263745	OEYPFGWVQRMZOS-GOSISDBHSA-N	556.498	3.996	0	40	KHAB	
CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223292821	VNCPPNWEBLBHFC-PMERELPUSA-N	579.719	3.773	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)cc(C)c2)c2ccc(F)cc2)cc1OC	224069965	FYOGXIVUBJFYRX-UHFFFAOYSA-N	516.591	3.850	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(C)cc1	224286577	BPXNYHSBEGHZEP-UHFFFAOYSA-N	622.165	3.832	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(OC)ccc2OC)c2ccccc2OC)cc1	224313266	ZKLXHVJQWSAOQS-SFHVURJKSA-N	514.600	3.794	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	224701725	NJROBCYLCZIZLE-IBGZPJMESA-N	568.534	3.946	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	225057906	UNLFSHWNXRFVJQ-KRWDZBQOSA-N	514.475	3.745	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225140264	DNATUQVGSUAYJV-HXUWFJFHSA-N	535.110	3.819	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)Cc2cccc(C)c2)cc1	226031697	YUGYAGDKPOHGSS-UHFFFAOYSA-N	529.684	3.692	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260763142	GMXAKTJHIDVGFT-XMMPIXPASA-N	517.692	3.882	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl	260990728	NNOBPKXQSRATIY-QGZVFWFLSA-N	540.057	3.730	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408999582	UZVITZAOTYKLKX-ABBNRAPFSA-N	542.661	4.000	0	40	KHAB	
O=C(CN1C(=O)N/C(=C\c2cccn2-c2cccc(Br)c2)C1=O)Nc1ccc(N2CCOCC2)cc1	409019301	YQAUGCYWSMRPHE-KQWNVCNZSA-N	550.413	3.608	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OC(F)F)c(OC)c3)c2=O)=N1	409152053	ACVJJUXENDDZMY-XOBACGFXSA-N	572.586	3.917	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Cl)c1OC	409400015	NCGOYLBVEKDPKM-GHXNOFRVSA-N	513.728	3.982	0	40	KHAB	
COc1cc(CN2CCOC[C@](O)(COc3cc(C)cc(C)c3C)C2)ccc1OCCn1cc(C)cn1	585281367	ISZXNBMOCOBGER-LJAQVGFWSA-N	509.647	3.847	0	40	KHAB	
C[C@H]1CN(C(=O)CN2c3cncc(c3)C(=O)N(CC(=O)N3C[C@@H](C)O[C@H](C)C3)CCCCCCOc3ccccc32)C[C@H](C)O1	643585085	PILIGAOYKQXNCU-XDZXDJIYSA-N	621.779	3.886	0	40	KHAB	
COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3c(C)cc(C)cc3C)n2)cc1	1372808	SUUCBIATIIIDET-UHFFFAOYSA-N	506.588	3.713	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(C(F)(F)F)cc3)n2N)c1	2629616	ZMKHQFRRPXPCCR-AWEZNQCLSA-N	542.609	3.828	0	40	KHAB	
COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CN1C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C1=O)CC2	2639033	DBFBPECEJXSNTJ-SVEHJYQDSA-N	538.604	3.822	0	40	KHAB	
CCOc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)cc1	6089844	FRJFOKVLFBRSGV-XMMPIXPASA-N	517.590	3.724	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)cc2c1	6134162	QLIXTRLLOHZKEE-RBJSKKJNSA-N	543.672	3.621	0	40	KHAB	
CC(C)[C@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)C(=O)c2ccccc21	8712859	OKQRCHLDWUEQDD-AREMUKBSSA-N	531.540	3.776	0	40	KHAB	
COc1ccc(CCNS(=O)(=O)c2ccc(CSc3nc4ccccc4c(=O)[nH]3)cc2)cc1OC	9847186	QEEFUVOGSDTVBJ-UHFFFAOYSA-N	511.625	3.754	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1N	12473635	YQMQAXUXYCZXTB-OAQYLSRUSA-N	513.570	3.545	0	40	KHAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(C)c(S(=O)(=O)N(CC)CC)c1	13146463	ASTJRGLPUHKBBL-UHFFFAOYSA-N	519.664	3.912	0	40	KHAB	
C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)OCC(=O)c3ccc(OC(F)F)cc3)ccc2Cl)C[C@@H](C)O1	16050354	PRKYGRMNRDLBIX-ZIAGYGMSSA-N	517.934	3.779	0	40	KHAB	
O=C(NCCN1CCOCC1)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C1=O	38140018	DMSRUJBXNPIECM-YTMVLYRLSA-N	567.621	3.852	0	40	KHAB	biogenic
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)C2CCCCC2)cc1OC	59837571	UBYBYXSMYYWPBV-UHFFFAOYSA-N	593.768	3.518	0	40	KHAB	
CCc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(=O)(=O)c1ccccc1	60028134	YVDQYOVTDPQOHO-UHFFFAOYSA-N	551.650	3.674	0	40	KHAB	
COC[C@H](C)NC(=O)Cn1cc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)cn1	98042706	CBOKFEUGJAGTLX-XKQJLSEDSA-N	539.946	3.797	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OC)c3O)c(=O)n2[C@@H]1c1cccc(OC)c1	100306414	GENPOTOBTTXZJG-CVMWMZFYSA-N	542.613	3.658	0	40	KHAB	
O=C(c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	100321005	VQCIIUNGPDNLBR-BSLSQCCHSA-N	504.542	3.541	0	40	KHAB	
O=C1OC(c2ccccc2)=N/C1=C/c1cc(I)c(O)c(I)c1	100460389	CBIWTUHQROFNDG-MDWZMJQESA-N	517.060	3.946	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC	101672142	BIJSPWHNVUCAIE-YCYTWPSCSA-N	568.605	3.530	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@@H]1c1ccc(Cl)cc1	103903726	PINCOOKLCVGPKX-QEYQTOMISA-N	585.085	3.779	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223065893	HXCGVVXIJJKHSQ-AREMUKBSSA-N	523.655	3.752	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223086552	WHDIVTVDIGEMBW-MHZLTWQESA-N	537.682	3.893	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223131110	CORGQBFGBTWUES-FQEVSTJZSA-N	544.899	3.730	0	40	KHAB	
O=C(NCc1cccnc1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223152442	QBWUVGRNEWNSAH-JGCGQSQUSA-N	646.741	3.577	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223745374	MLAMAAHMJDRYNZ-HHHXNRCGSA-N	537.682	3.546	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224093191	OLQMVSHVDUMSEG-MUUNZHRXSA-N	550.725	3.774	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224363440	YSUOKLNEHOFALA-KRWDZBQOSA-N	574.527	3.966	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224639932	FTISSMZUFJIMSZ-IBGZPJMESA-N	524.083	3.837	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224652023	MZLISKVDDCVUFU-SFHVURJKSA-N	522.067	3.591	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224685424	ZGWCJHUFUKLRTO-MRXNPFEDSA-N	589.350	3.920	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(CN(C)S(=O)(=O)c3ccc(C)cc3)c2)CC1	224826476	QDTSDBOPILHFSY-UHFFFAOYSA-N	502.633	3.630	0	40	KHAB	
COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)cc1Cl	225236710	QQOQZHMZGNKABU-DNQXCXABSA-N	537.049	3.818	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	225487079	BMYLIKWDCKSACJ-QGZVFWFLSA-N	538.508	3.676	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225506827	FGLOHHOVSAXGKL-VWLOTQADSA-N	528.074	3.801	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	225533421	DUOKMPBGNNCIGA-MHZLTWQESA-N	521.683	3.764	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225568755	NIYOIZPACHMAKF-RUZDIDTESA-N	528.074	3.655	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225579919	GBRXYIJLATZYJI-VWLOTQADSA-N	528.074	3.801	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225633364	HEVCIWKXEXTBGN-WMZHIEFXSA-N	508.084	3.991	0	40	KHAB	
CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)ccc21	225866050	CNBITBBVAQOOBD-VWLOTQADSA-N	532.622	3.748	0	40	KHAB	
Cc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260799707	QFXJSXUMHHGQFN-JOCHJYFZSA-N	501.693	3.916	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](CC)C(=O)NC)S(C)(=O)=O	260860634	OSCVMDZPCJOIEG-LJQANCHMSA-N	530.474	3.712	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	260869595	AUQJOAWTSMBOJO-SFTDATJTSA-N	533.691	3.582	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1NC(=O)c1ccc(Cl)cc1	408559458	XFNJIWVNYDIYCM-UHFFFAOYSA-N	544.029	3.836	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccc(OC)c(OC)c3)C2)cc1Cl	408636081	RLUWHUGLXZMKMH-GOSISDBHSA-N	511.040	3.516	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1	408662002	WRGAISQZDAKVMK-GFCCVEGCSA-N	543.201	3.740	0	40	KHAB	
CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)CC1=O	408663126	YEVVKBDFPQPKSS-OAQYLSRUSA-N	537.590	3.940	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	408925357	JPMHAVVRUNAKJU-LJJBLSSYSA-N	587.492	3.977	0	40	KHAB	
CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)c(OCC)c1	409149625	LOQZYHFGOWMOEP-HZHRSRAPSA-N	511.600	3.996	0	40	KHAB	
COC(=O)COc1ccccc1[C@H](CC(=O)OC)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O	524732038	USIAKFPMSUNLRM-ADXZGYQBSA-N	551.548	3.576	0	40	KHAB	biogenic
CCn1ncc(S(=O)(=O)NC(=O)c2ccc3c(c2)CN(C(C)C)CCCCCCCN3C(C)=O)c1C	2037931640	TWZGMCSEQGSUMH-UHFFFAOYSA-N	517.696	3.858	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)ccc3C)S(C)(=O)=O)cc2)cc1	1093502	AWELSHKCHRGSMH-UHFFFAOYSA-N	538.047	3.863	0	40	KHAB	
COc1cc2cc([C@@H](c3nnnn3C3CCCC3)N(Cc3cccnc3)C[C@@H]3CCCO3)c(=O)[nH]c2cc1OC	6136434	YHFXZLLETRNANV-CUNXSJBXSA-N	545.644	3.813	0	40	KHAB	
O=C(O)c1ccc2c(=O)n(-c3ccc(F)c(Cl)c3)c(SCn3nnc4ccccc4c3=O)nc2c1	12641623	NBXVJXOAJVASMT-UHFFFAOYSA-N	509.906	3.731	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	13023710	WUQINZYTJFDEOW-SANMLTNESA-N	514.586	3.630	0	40	KHAB	
CC[C@H](c1nnnn1C1CCCC1)N(CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O	13501096	XFIDCVOTROFXHA-RUZDIDTESA-N	507.683	3.922	0	40	KHAB	
COc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC	59931199	DHFIMWQMTSOGIG-UHFFFAOYSA-N	545.608	3.911	0	40	KHAB	
COC(=O)Cn1c2c(sc1=O)[C@H](c1cc(OC)c3c(c1)OCO3)CC(=O)N2c1cccc(Cl)c1	66089760	XEOCHCDQMCIJOM-HNNXBMFYSA-N	502.932	3.674	0	40	KHAB	
NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3Br)cc2)cc1	97940303	IOTGNZOEPAOHLT-UHFFFAOYSA-N	619.313	3.677	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)s2)cc1	97961316	MEHKHFNJHXDAEB-UHFFFAOYSA-N	589.721	3.873	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc(Cl)cc1	100329961	FFBJGYQDYAKBQU-QPPBQGQZSA-N	553.044	3.830	0	40	KHAB	
CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)COc2ccc(Cl)cc2)c1	102213564	AOPOCBDXNJLTMA-UHFFFAOYSA-N	531.974	3.639	0	40	KHAB	
O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1	103048989	MZUDBQCXRLBHKK-UHFFFAOYSA-N	569.039	3.602	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(O)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	105498083	XCCJHJZUMSMOQT-LMSRTUJASA-N	530.602	3.674	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	222788336	ZVNFYHARXKBGCX-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
C[C@@H](C(=O)NCc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222888473	UFAUJEUWKOKDLH-NRFANRHFSA-N	537.657	3.933	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	223220533	ZKDUCFJQFVNYBC-OALUTQOASA-N	568.534	3.946	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223345820	MCNNFAOUEXOISM-NRFANRHFSA-N	552.093	3.947	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223598794	MPUICDIKKNFQJQ-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223624989	INUWRIGEVGVZIY-VWLOTQADSA-N	517.692	3.883	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223662512	BJWRDQALDRDNOE-OAQYLSRUSA-N	569.655	3.654	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224057838	ZIGDYPSSZKNAEK-MUUNZHRXSA-N	568.715	3.913	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1	224292065	WFRVLYVJZYHIRO-UHFFFAOYSA-N	633.814	3.982	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cl)c(Cl)c1	224337176	FBEMWQTXMGJDKV-UHFFFAOYSA-N	578.540	3.519	0	40	KHAB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O	224410802	BDCOIOIQTPEXFQ-QHCPKHFHSA-N	572.149	3.563	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224652725	DMHJGIJRUGKZKT-KRWDZBQOSA-N	510.031	3.721	0	40	KHAB	
Cc1ccc(OCCNC(=O)CCCN(c2ccc(I)cc2C)S(C)(=O)=O)c(C)c1	224835918	LSFLQRSXHSXBQQ-UHFFFAOYSA-N	544.455	3.958	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225298359	AASLGDOEFOCRAM-HZPDHXFCSA-N	558.484	3.820	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)NC4CCCCC4)cc3C)c2)n1	226054997	HKRYFHAEECIASR-UHFFFAOYSA-N	510.616	3.682	0	40	KHAB	
Cc1cc2c(cc1C)C(=O)C[C@H](c1cc(C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc3c1OCOC3)O2	253387714	BHRXLMIIGHQZNI-TUHHXPBESA-N	770.884	3.581	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260752682	DFIWPPBDZXWDQT-LJQANCHMSA-N	521.655	3.713	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261045229	LBWSPAGGHRIUHR-MRXNPFEDSA-N	528.046	3.586	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3Cl)c2)CC1	408562101	XVMPJCMQIQNMQV-UHFFFAOYSA-N	516.403	3.717	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)Cc2ccccc2)cc1	408636261	MZEOWDBNWCYKRM-UHFFFAOYSA-N	511.619	3.764	0	40	KHAB	
CCOc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O	408667860	QLRBJGMIVQTPLQ-SYEHWYHSSA-N	502.567	3.888	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(F)cc1	408703510	TWYVJBTUAJNZAA-UHFFFAOYSA-N	505.593	3.811	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n32)cc1	408825699	FLZIZKRTUWRRJD-KDSDTBODSA-N	539.613	3.971	0	40	KHAB	
CCOC(=O)COc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2	408834859	VZAACCQSXJFPCB-IBYCJETLSA-N	585.078	3.792	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408989342	UBGOJHZGWGTUFT-FQWZWQHVSA-N	616.692	3.979	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2Cl)CC1	409256050	NPLHHRCIOZTTOR-UHFFFAOYSA-N	514.475	3.964	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cccc(I)c2)c1	409387804	QSTUDQOYJAZLGH-YADHBBJMSA-N	619.364	3.783	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(OC)c3OCC(=O)Nc3ccc(F)cc3)C2=O)o1	409400964	WNHGINMXAYEYOU-VXLYETTFSA-N	557.918	3.978	0	40	KHAB	
O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C(=O)C1CCCCC1)CC2=O)NCCN1CCCC1	514287337	NDELOCKGIYIRHY-QFYDASNSSA-N	550.744	3.611	0	40	KHAB	
CC(C)n1cnc(S(=O)(=O)N2CCC(N3CCC(Oc4ccc(C(F)(F)F)cn4)CC3)CC2)c1	618256616	KBQJDZAKPSXDLQ-UHFFFAOYSA-N	501.575	3.574	0	40	KHAB	
CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)c2ccccc2F)CCCCOC[C@@H](O)[C@H]1O	643551543	QNTQCDXGSCNCQA-WWAFRDAFSA-N	562.654	3.511	0	40	KHAB	
O=C(O)[C@@H]1CCCN(C(=O)n2cnc(-c3ccc(-c4cnc(N5CCOCC5)nc4)cc3)n2)[C@H]1c1ccccc1	1775937487	OWBNMAVVNDAXQY-RPBOFIJWSA-N	539.596	3.745	0	40	KHAB	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4ccc(C)cc4)c(=O)n32)ccc1OC(C)=O	2671652	FYRVORGUEJRXKY-NFYDWNOTSA-N	534.634	3.677	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)n2c(s/c(=C3\C(=O)Nc4ccccc43)c2=O)=N1	2697527	BKUWMEGVVJOKDG-VFJWVMJUSA-N	512.616	3.566	0	40	KHAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)C(=O)Nc1cccc(Cl)c1	3416317	XNOVBJOEWBJJLB-GFCCVEGCSA-N	521.806	3.852	0	40	KHAB	
COC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C	4425481	FQGDHIAFDYFGJB-ZNZIZOMTSA-N	564.683	3.645	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1	6176925	XKGDMNFYVBWFMW-DEOSSOPVSA-N	544.637	3.828	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1	7060534	HWWJAYHHDYQKBQ-LJAQVGFWSA-N	588.665	3.830	0	40	KHAB	
COc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)[C@@H](C(=O)Nc2ccc(OC)cc2)C(C)C)cc1	8712767	VLGKRHUJYALACM-HHHXNRCGSA-N	529.593	3.925	0	40	KHAB	
COc1cc(NC(=O)CCc2nnc3n(Cc4ccc(C)cc4)c(=O)c4ccccc4n23)cc(OC)c1OC	9831401	KPARKXXDGLYOHV-UHFFFAOYSA-N	527.581	3.998	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1Cl	12486616	JCAYQGRIYXRHPU-NLFFAJNJSA-N	525.989	3.741	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCc1ccccc1)c1cccs1	12705918	YQSHJRNJJPXCFB-NRFANRHFSA-N	521.624	3.599	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c(OC)c1	13030002	FUGFPYLEYRPPEH-HHHXNRCGSA-N	517.586	3.870	0	40	KHAB	
COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c1OC	13120412	WWAXYDKPPSCLML-OUKQBFOZSA-N	510.568	3.575	0	40	KHAB	
CC(C)(C)OC(=O)C(C)(C(=O)OC(C)(C)C)c1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1	15303699	FUELFLSXFHZABT-UHFFFAOYSA-N	505.412	3.695	0	40	KHAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	20450570	DOLXEJPZHIOGIR-HXUWFJFHSA-N	523.036	3.719	0	40	KHAB	
Cc1cccc(C)c1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(C)C)N[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	20763380	MPQDZIAUPAVXAD-RXDUGQIKSA-N	504.590	3.993	0	40	KHAB	biogenic
CCOc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)o2)cc(OCC)c1OCC	97963843	OMLLLARVANVWGJ-ROUUACIJSA-N	574.656	3.983	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1Cc1ccccc1Cl	101308184	DZICIYTVAWFXMK-JLFWUPFSSA-N	522.388	3.862	0	40	KHAB	
Cc1cccc(C)c1N1C(=O)[C@@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)[C@H]2C1=O	102000125	ONHOSMOWWQDRKT-VXQMPNGUSA-N	506.566	3.975	0	40	KHAB	
CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)c2ccc(Br)cc2)c1	102213603	VSBSUXJMEFCBLQ-UHFFFAOYSA-N	546.399	3.983	0	40	KHAB	
COc1ccc(CNC(=O)CCCn2c(SCC(=O)Nc3ccccc3OC)nc3cc4c(cc3c2=O)OCO4)cc1	102755574	MIQOSBLTKCJLNR-UHFFFAOYSA-N	590.658	3.970	0	40	KHAB	
COc1ccc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)nc3ccccc32)cc1	103079102	YPMCGDKTQYJDRW-UHFFFAOYSA-N	538.651	3.786	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1	113638004	QNTVPIMANOLHLL-UHFFFAOYSA-N	542.485	3.940	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	163661927	WDCHPNAGACBPBM-PLQXQRLBSA-N	645.528	3.902	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	222495540	AKGJXGMGPZQWEL-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	222556811	MZAVKHHGWFCLOU-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(SC)c(C(=O)N4CCCC4)c3)n2)cc1OC	223607924	UKZGYQDLVMPLRG-UHFFFAOYSA-N	532.644	3.532	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223877383	XGENTTJMAAQEDR-FQEVSTJZSA-N	503.640	3.685	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	224057274	ZJTSZJKTGWASJG-HSZRJFAPSA-N	537.682	3.795	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224334296	KMNBRXJVYSVPNV-FQEVSTJZSA-N	518.438	3.842	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	224357992	KKBRAJCIEAXDOR-SANMLTNESA-N	541.645	3.973	0	40	KHAB	
Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1NS(=O)(=O)c1ccccc1	224383239	GZAORKOKIWABKV-UHFFFAOYSA-N	557.694	3.779	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	224531775	OCHQIUQKYARGMX-QFIPXVFZSA-N	508.084	3.994	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccccc2Cl)cc1)c1ccc2c(c1)OCO2	224757907	ZHSSNWRONDOUJX-UHFFFAOYSA-N	502.976	3.844	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224948691	QNZUZSRXVLFZBB-FQEVSTJZSA-N	505.615	3.938	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225174706	DKKRKGZSXLKNEP-QFIPXVFZSA-N	532.062	3.741	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225327921	OAZGHZCLOMSSMY-LVCYWYKZSA-N	508.446	3.968	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	225446132	BSTXDHPNKARZDZ-GOSISDBHSA-N	562.461	3.947	0	40	KHAB	
O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	245333828	AXRWVEQNHQPOTR-MPNOKWPMSA-N	519.557	3.562	0	40	KHAB	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](CC(=O)O)C[C@]43O)C2)O[C@@H](C)[C@H]1O	254489759	KDOFJEYFCOARTO-IHCQCPKBSA-N	576.727	3.840	0	40	KHAB	biogenic
COc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260710337	CHXDIGWCRQIAHR-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	260942356	IVVYDUJODVWXNH-MOPGFXCFSA-N	538.508	3.856	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	261006490	SODCRSUUDKFVHN-RTWAWAEBSA-N	537.126	3.902	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC(=O)OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408824097	GYNXGHSASAWDRG-MLJBDGAYSA-N	629.529	3.820	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	408833258	XFAZZBQSJNSVIJ-TYYSXUNWSA-N	612.582	3.966	0	40	KHAB	
COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)c1	408980080	UNNRTDNMFYIAEN-BIWBSIMWSA-N	541.629	3.900	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409090313	OWPZKRACQZBAAW-NWKGEQBZSA-N	557.466	3.886	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1ccccc1OC	409094738	FTQFDUQSCYZBSE-GXPYYPFNSA-N	604.512	3.882	0	40	KHAB	
CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC	409121918	ZDCMXKMACZBHOT-XKGHIZKOSA-N	549.693	3.910	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409140593	JWAAUNPIZMGCCX-HRDPAUATSA-N	593.661	3.790	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OC	409205887	QIVBEMFGYAHTBL-PXNMLYILSA-N	530.393	3.635	0	40	KHAB	
O=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)Nc1ccccc1OC(F)F	2037879436	WKTOUHZLBRWPAY-ZWEKWIFMSA-N	610.702	3.908	0	40	KHAB	
Cc1c(Nc2nc3nonc3nc2Nc2ccc(I)cc2)c(=O)n(-c2ccccc2)n1C	714186	DPDUOBPTOWVVLF-UHFFFAOYSA-N	540.325	3.902	0	40	KHAB	
CCOC(=O)c1c(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C)C4)sc2c1CC[C@@H](C)C2	1892765	GJSSLKUZNBKDKD-CHWSQXEVSA-N	500.646	3.980	0	40	KHAB	
COc1ccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccc(Cl)cc5)c5ccccc54)c(=O)n3n2)cc1OC	3637512	IVGRTDZVNCBOKG-FCQUAONHSA-N	530.993	3.953	0	40	KHAB	
CN(c1ccc(C2=NCCN2)cc1)S(=O)(=O)c1ccc(Cc2ccc(S(=O)(=O)N(C)c3ccc(C4=NCCN4)cc3)cc2)cc1	4783460	GGMJCIPZYAQGOW-UHFFFAOYSA-N	642.807	3.627	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)cc1OC	6162718	LWQSWTASZIBTKC-RUZDIDTESA-N	574.663	3.837	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCCC(C)C)N(Cc2cccc(OC)c2)C(=O)c2snc(C(N)=O)c2N)cc1	6601648	LVAVVRZTUKUKHG-XMMPIXPASA-N	553.685	3.778	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1	6601734	RYNCZPYLCVWSSM-HSZRJFAPSA-N	533.610	3.516	0	40	KHAB	
COc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)Nc2ccc(OC)cc2OC)cc1	6973799	SZZIBVPMBFZONJ-UHFFFAOYSA-N	534.598	3.735	0	40	KHAB	
O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(Br)cc2)N1[C@@H]1CCS(=O)(=O)C1	12062820	YZEGCSMXFBVDBZ-RDTXWAMCSA-N	508.777	3.941	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)NC2CCCCC2)C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)c1	12710155	KMWFFXHKWOYEON-DHUJRADRSA-N	501.624	3.612	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cccs1)Cc1cc2cc(OCC)ccc2[nH]c1=O	13495790	BKXXOANBMRPULJ-JOCHJYFZSA-N	510.620	3.691	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1	20111838	RDSZZUNATVWGNC-UHFFFAOYSA-N	528.627	3.883	0	40	KHAB	
CCOC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	20483738	SEMNRYAVIUJISQ-UHFFFAOYSA-N	509.422	3.806	0	40	KHAB	
O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1)Nc1ccc(Br)cc1	32640218	VWCNZXVHQLGOAZ-IRXDYDNUSA-N	514.854	3.816	0	40	KHAB	
COc1ccc(N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl	59838032	WUOSLTNQBQBWIU-UHFFFAOYSA-N	622.165	3.962	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	100262808	UJOIYBVJZVJRDT-NWKGEQBZSA-N	573.465	3.674	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)cc1	100335328	CSOQIUXIPHBBIF-YZNIXAGQSA-N	541.652	3.856	0	40	KHAB	
COc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCCc3ccc(OC)c(OC)c3)c(=O)c3ccccc32)cc1Cl	101330097	WKXGOKXLWJCDDD-UHFFFAOYSA-N	609.079	3.620	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCCCNC(=O)C(=O)c3c(-c4ccccc4)cc4ccccn34)c2)C[C@@H](C)O1	102934764	QZEHJBSVXVJBET-ZRZAMGCNSA-N	603.697	3.950	0	40	KHAB	
CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1	103051225	COBNHKGYYFLROF-UHFFFAOYSA-N	534.682	3.758	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	215969623	CFRHFUNPDCXZTH-UHFFFAOYSA-N	544.095	3.852	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222606708	IOYFBERJOCXVFE-FQEVSTJZSA-N	557.644	3.510	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223029441	IGQOIEPELIZWRI-QHCPKHFHSA-N	516.708	3.558	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223189314	XZWXQWFVKHSTTR-MSOLQXFVSA-N	564.502	3.706	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223812228	VIGMDZURSMBQRF-DEOSSOPVSA-N	521.655	3.714	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224103838	SVQBOLRKUCFJJJ-SANMLTNESA-N	547.677	3.696	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224535701	WXOCYINEYKNTSZ-HXUWFJFHSA-N	530.474	3.712	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224923493	MUXKTYUFRHVPCS-XMMPIXPASA-N	517.692	3.658	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224965630	VUUBXCHSNCBMQI-AWEZNQCLSA-N	536.428	3.981	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	225620278	WVZFGPYIGMGXSV-INIZCTEOSA-N	560.500	3.719	0	40	KHAB	
O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2cccc(F)c2)C1)N1CCOCC1	257213928	CJTIXWMVPBSENT-DEOSSOPVSA-N	511.015	3.578	0	40	KHAB	
CCCn1cc(Cl)c(C(=O)N2CCC[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)n1	257300630	RVCZOQUEFBADHO-RUZDIDTESA-N	507.006	3.636	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260858370	AARQFFCSPUSMCP-LJQANCHMSA-N	538.508	3.713	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	261001279	RSATYKJZQZEFCR-MOPGFXCFSA-N	539.645	3.852	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	261010298	UAZCMMLBYARNTG-MJGOQNOKSA-N	524.083	3.755	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1	408663577	YQZPZLAPAQVLDK-ZDUSSCGKSA-N	543.201	3.740	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)cc1	408686486	SPSUEQJKWNVXIF-ZRZAMGCNSA-N	504.539	3.895	0	40	KHAB	
Cc1cc(C)c2nc3s/c(=C\c4cc(I)cc(I)c4O)c(=O)n3c2c1	408721605	VMWAISFBLAGXFS-NSIKDUERSA-N	574.181	3.989	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	408983515	KYEMAFUYVXBXQL-KDMTZKAISA-N	549.468	3.640	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC	408986442	MAEXASDDVLQZMP-LQVYZAQWSA-N	598.677	3.886	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1	409135652	QBKIUUSBYOTLOX-SRZZPIQSSA-N	608.442	3.509	0	40	KHAB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(Cl)cc2)c1	409381617	IBPNQMVCJWFYOW-FGZHOGPDSA-N	527.913	3.832	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cn(CC(=O)Nc4ccccc4F)c4ccccc34)C2=O)o1	409400825	REGJUGBJERSINM-MTJSOVHGSA-N	516.485	3.892	0	40	KHAB	
CC(=O)N[C@@H]1[C@H](Sc2nnc(COc3ccc(C(C)(C)C)cc3)n2-c2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	504735721	BYJOESPFYGWQPX-YRGVVYEVSA-N	668.769	3.892	0	40	KHAB	biogenic
Cc1cccc(N2CCN(CCCNC(=O)CCc3nnc4n(CCCOC(C)C)c(=O)c5ccccc5n34)C[C@@H]2C)c1	585148598	SWXVOLIWBPQKDE-SANMLTNESA-N	587.769	3.817	0	40	KHAB	
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C(=O)C1CCCCC1)CC2=O)NCCN1CCCC1	958317783	NDELOCKGIYIRHY-SVBPBHIXSA-N	550.744	3.611	0	40	KHAB	
O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O)Nc1ccc(Br)cc1	3250236	SNNYQYOLXJWLCX-UHFFFAOYSA-N	511.375	3.813	0	40	KHAB	
N#Cc1ccccc1S(=O)(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc3ccccc3c2)C1	4150074	FYBDREDMHCZRNN-YADARESESA-N	524.602	3.933	0	40	KHAB	biogenic,in-vitro
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(OC)c(OC)c2)cc1	6601026	SYRLLHWIYOFFJI-XMMPIXPASA-N	567.668	3.687	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2cccs2)n1	8677082	DJIMHGGBYXZZOC-DHLKQENFSA-N	552.607	3.745	0	40	KHAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3nnc(C4CCCCC4)s3)CC2)cc1	9358479	SMMVOZGNFUSAMP-UHFFFAOYSA-N	533.720	3.961	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)c1	12483547	YQXHARDSTZWWEG-ABYGYWHVSA-N	527.625	3.548	0	40	KHAB	
Cc1cccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)c1C	19941223	KCUOAKFXYWRGSY-HSVJZKSBSA-N	501.624	3.610	0	40	KHAB	
O=C(C[C@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O)NCCc1ccccc1	20643315	AIWLJWMTTBHHFZ-HSZRJFAPSA-N	517.655	3.576	0	40	KHAB	
CCOc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(F)cc5)sc4n3)CC2)cc1	35447139	HHGNCLIMVHMIGB-UHFFFAOYSA-N	508.579	3.706	0	40	KHAB	
CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	38145875	BIFRVMBLXQUSGP-OZXSUGGESA-N	534.638	3.506	0	40	KHAB	
CC(=O)O[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	39262619	GCZABPLTDYVJMP-HXFQDRMMSA-N	504.491	3.583	0	40	KHAB	
COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCC(=O)N[C@H](c3ccccc3)C(C)C)nc2c1	62564018	IWCDRNIUEAMHTK-YKSBVNFPSA-N	509.628	3.968	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](CC(C)C)N[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	70712286	JLNQDANHHJTZQX-GGYSATMWSA-N	548.599	3.553	0	40	KHAB	biogenic
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)S(C)(=O)=O)CC2)cc1	100074635	NVLZCEFUHWBURR-UHFFFAOYSA-N	585.792	3.762	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1OC	100276433	LHYBGWCORGQJAS-MHZLTWQESA-N	562.602	3.918	0	40	KHAB	
COc1ccc(OC)c([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)c1	100314238	KDLHMECRSFMZSR-DEOSSOPVSA-N	551.669	3.905	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	101393088	ILIWLGIVKAWZIS-BYBRNZAOSA-N	533.588	3.602	0	40	KHAB	
Cc1ccccc1Nc1nc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(Nc3ccccc3C)[nH]c(=N)n2)nc(=N)[nH]1	102825606	HTOKYFPXJADEFB-UHFFFAOYSA-N	577.653	3.917	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1	103863320	ZILKPEDHHVLOOH-OLIAQGHGSA-N	526.614	3.953	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108448616	VFFGQQZCIHBJFT-VWLOTQADSA-N	632.714	3.633	0	40	KHAB	biogenic
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1	111465169	YCQNCBSQPWDJRS-QPWQWLJXSA-N	556.640	3.961	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222585296	PYPSOTKHSBXHDP-NRFANRHFSA-N	516.010	3.716	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)CC1	222594111	QUJVIDNHQHHNSG-AREMUKBSSA-N	584.094	3.860	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223662354	WQVWYBTVFRNSTK-JOCHJYFZSA-N	613.733	3.778	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223771191	UCUFCYBMBIFYSA-MUUNZHRXSA-N	551.709	3.872	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223993613	BMCWLRCISKUNDN-MHZLTWQESA-N	537.682	3.628	0	40	KHAB	
Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(C)(=O)=O	224337328	VMEPRPKVSMXFDU-UHFFFAOYSA-N	585.748	3.863	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(CN2CCOCC2)cc1	224554239	WWRHEGLRSMGFCO-UHFFFAOYSA-N	605.498	3.635	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224578110	WCQIGCNPSWQRMQ-VWLOTQADSA-N	529.703	3.944	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224690166	XPYDORUOYCKXAM-HSZRJFAPSA-N	565.692	3.905	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	224939541	WVZNNFBDZFJSPW-MHZLTWQESA-N	555.672	3.765	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224969515	QJIPWBLGYQWFHH-AREMUKBSSA-N	531.719	3.864	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225154796	GUMCLCBSJCIRDF-SFHVURJKSA-N	522.067	3.642	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225211768	GFWUMTBIUWGDNJ-GOSISDBHSA-N	584.533	3.566	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225241163	PWXLQEXHOLZRQM-VQTJNVASSA-N	521.655	3.713	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225675959	XVOMCWHBXIZVSY-FQEVSTJZSA-N	517.692	3.701	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	260880054	BWCQRMKRRCRRSF-JTSKRJEESA-N	512.047	3.967	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	260916286	GGUZVNNJEMDSLY-JPYJTQIMSA-N	524.083	3.837	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260918365	GHWRQIHBLGXCTE-UWJYYQICSA-N	538.066	3.557	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408623780	ZFHGQGVBVZVKHK-HSZRJFAPSA-N	597.690	3.845	0	40	KHAB	
CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(OC)cc3OC)CC2=O)cc1	408667484	UCLMDHOUULHRLY-LJQANCHMSA-N	512.559	3.586	0	40	KHAB	
CC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1	408687096	UFLWJWSYHQTNDL-RNRKTNMSSA-N	522.557	3.652	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Br)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	408864522	WSVJWRUTBDROGO-BXBHGGAKSA-N	582.270	3.925	0	40	KHAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N(c1ccccc1)S(C)(=O)=O	408925548	USAGQTBXGLMRAZ-MRXNPFEDSA-N	508.021	3.934	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C(C)C)c(OC)cc3C)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409021767	XUYDFBMYTBIOPF-DJTCXORXSA-N	534.634	3.967	0	40	KHAB	
CCOc1c(Br)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1Br	409066108	JYVCYXHMOCMGJW-UHFFFAOYSA-N	634.372	3.735	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc(I)c1OC	409275282	TUWMVNGPQVCBAN-MHWRWJLKSA-N	530.384	3.603	0	40	KHAB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccccc2Cl)ccc1OC(C)=O	409380680	PNQILHYYWLXHBG-CLJLJLNGSA-N	643.985	3.682	0	40	KHAB	
CCc1nccn1CCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3c(C)ccc(C)c3C)C2)cc1OC	585285030	BQKLHVMHSKLRRK-FIBWVYCGSA-N	523.674	3.835	0	40	KHAB	
Cc1nc(Nc2ncc(C(=O)NC3CCN(C)CC3)s2)cc([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1	2037836062	OHBVHVBKJBFLQY-QGZVFWFLSA-N	515.684	3.924	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	2049421	YZZNOQAIEZGNJK-UQTDQPHJSA-N	539.654	3.645	0	40	KHAB	
COCCOC(=O)c1sc(NC(=O)CSc2ncnc3sc(C)c(C)c23)c(C(=O)OC)c1C	2106969	HTQYCIWAEYAHCJ-UHFFFAOYSA-N	509.631	3.999	0	40	KHAB	
COc1cc(NC(=O)[C@H](C)OC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc23)cc(OC)c1	3442829	DFHAZEOYGUAYFX-HNNXBMFYSA-N	569.567	3.669	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cccc(C)c3[nH]c2=O)N2CCN(c3ccccc3F)CC2)cc1	6443882	OECAVTNGPNAEHW-MUUNZHRXSA-N	539.615	3.931	0	40	KHAB	
COC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C(Cl)(Cl)Cl)cc1	8440248	VDYVMNGYXMIRSP-LJQANCHMSA-N	550.848	3.912	0	40	KHAB	
COc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)[C@H](C(=O)Nc2ccc3c(c2)OCO3)C(C)C)cc1	8712878	IXIYUHHEZYACBW-MHZLTWQESA-N	543.576	3.645	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1cccs1	12482800	RKNXMZDKSMGTDE-FQRUVTKNSA-N	519.627	3.567	0	40	KHAB	
O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1)N1CCc2ccccc2C1	12483046	VLMMCIZUXFKERH-BDYUSTAISA-N	513.686	3.740	0	40	KHAB	biogenic,in-vitro
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2F)cc1	12483113	KPBPAIUDBLUTHE-ZBLYBZFDSA-N	517.561	3.649	0	40	KHAB	
O=C(O)C[C@@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1CCN1CCN(c2ccccn2)CC1	20463412	XILVLSKAWZCYJF-SFTDATJTSA-N	504.553	3.866	0	40	KHAB	biogenic,in-vitro
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccccc1	34721480	KJSDBRCNJJNWFX-LJJBLSSYSA-N	501.520	3.576	0	40	KHAB	
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	39404536	GDXOUKRQNGEJPG-SANMLTNESA-N	505.596	3.708	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2cc(C)cc(C)c2)cc1OC	59652064	JOMSKBDHSWCHHU-UHFFFAOYSA-N	567.664	3.627	0	40	KHAB	
Cc1ccc(Cn2nc3n(Cc4ccccc4)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n3c2=O)cc1	64588034	KSUVUGIMHJPDCF-UHFFFAOYSA-N	507.594	3.888	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1cccc(OC)c1OCC	97959570	FYKZBYNLLINCRG-MFUBYVTQSA-N	617.518	3.985	0	40	KHAB	
CCNC(=O)c1ccc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c1	97971869	ZMUOZINPHNFUNU-JWLSVXHMSA-N	542.636	3.891	0	40	KHAB	biogenic
CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2ccc(OC)cc2OC)CC1	97982591	OXOXZIWFFZRSQX-UKTHLTGXSA-N	542.702	3.672	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@@H]1c1ccccc1OC	100307433	RTLCOTTVJUQUDY-XSZPGNIMSA-N	544.585	3.765	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1OC	100309232	BDMIVQLLXARFIZ-VWLOTQADSA-N	559.648	3.854	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1OC	100310113	SXNXVRJLKNUNOW-QFIPXVFZSA-N	539.658	3.761	0	40	KHAB	
COc1cccc(N(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C(=O)NC2CCCCC2)c2ccco2)c1	100338197	UUKCVMGYOLDPRI-AREMUKBSSA-N	551.621	3.656	0	40	KHAB	
COc1cccc(CN(CCc2ccccc2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1OC	100339339	RYSCPGKWQJFUEC-UHFFFAOYSA-N	544.695	3.922	0	40	KHAB	
O=C(CSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1)N[C@@H]1CCS(=O)(=O)C1	103068264	XNYPDHRRDHUQSQ-QGZVFWFLSA-N	545.737	3.624	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	105500434	ZNPGIVBPCCFBNU-MZANGIHLSA-N	542.613	3.885	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	163640951	FEIXGOJENUAJAU-JUTHHCEFSA-N	650.491	3.524	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	222974488	JVHHUVFQFWKAHX-RYQLBKOJSA-N	508.446	3.967	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223138781	LZELHHCDDQIGKQ-JOCHJYFZSA-N	545.702	3.646	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223236170	RRROTJJLNOJSSA-RTBURBONSA-N	596.544	3.708	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223795131	AVISSIGZUOUWPX-FQEVSTJZSA-N	557.644	3.592	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	224626054	VJOZYGAPGXBWJM-QHCPKHFHSA-N	508.084	3.872	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C	224715446	BTZWXPWXQFJISS-IBGZPJMESA-N	538.508	3.774	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224720922	WMTUQRCMRQOHSO-MRXNPFEDSA-N	572.472	3.969	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224753675	INOUDRORWDEGQR-HSZRJFAPSA-N	505.656	3.788	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225021568	YXBDSQBPYJZJMU-SANMLTNESA-N	527.687	3.912	0	40	KHAB	
Cn1c(=O)sc2cc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccccc4)c4cc(Cl)ccc4O3)ccc21	225054755	DNQRHZXXPQQNKD-HXUWFJFHSA-N	516.000	3.848	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225368142	QDKDZYRGFUIRDY-VQTJNVASSA-N	521.655	3.713	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225435153	UHCQVJNUSMYXCJ-JOCHJYFZSA-N	508.084	3.791	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)[C@@H](C)C(=O)NC(C)C)c1	225658536	RJLVMAOUBBTPTQ-NRFANRHFSA-N	599.681	3.743	0	40	KHAB	
Cc1ccc(-c2ccc([C@@H]3c4sc(=O)[nH]c4S[C@@H]4[C@H]5C[C@@H]([C@@H]6C(=O)N(CCC(=O)O)C(=O)[C@@H]65)[C@H]34)o2)cc1	248112850	TXDZFIAFLUWLRK-YWYRBPMCSA-N	536.631	3.953	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)NCCNc3ccnc4cc(Cl)ccc34)C2)c1	260740260	MSMAHSGTBPTIKZ-KRWDZBQOSA-N	533.050	3.534	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	260962898	LJJULJRZTUPZMX-SFTDATJTSA-N	533.691	3.582	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	260984027	OQYDBHKFEOUVET-ROUUACIJSA-N	543.517	3.938	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1	408857208	JXTBIGOLNIRIJB-ABBNRAPFSA-N	558.704	3.892	0	40	KHAB	
O=C(Nc1ccc(OCc2ccccc2)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	408860331	YYCDDBQBEJVWCB-LJAQVGFWSA-N	591.711	3.968	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037920	USQCKEYYPPUSAT-YIECNSLDSA-N	646.674	3.707	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC(F)F)cc4)c(=O)n32)c1	409156019	SPEYZSDRPSSHJV-ZRELAVNMSA-N	514.550	3.797	0	40	KHAB	
O=C1Cc2cc(C(=O)NC3C[C@@H]4CC[C@H](C3)N4S(=O)(=O)CC3CCN(CCCC(F)(F)F)CC3)c(Cl)cc2N1	575447848	OTEIUEJPHNOGBG-IHWFROFDSA-N	591.096	3.944	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1Cl	2936246	ZZZCFNBBQNVYLT-RSCAPRFBSA-N	577.442	3.577	0	40	KHAB	
CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)c2C(=O)OC)C1	3007017	ZXRNUIAGMMBKFI-IRXDYDNUSA-N	519.689	3.832	0	40	KHAB	
COC(=O)c1c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)sc2c1CCC2	3255992	YHOXAXMNMBSXCM-UHFFFAOYSA-N	540.619	3.570	0	40	KHAB	
C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	3450421	RGESHQYGQVALPI-CQSZACIVSA-N	546.577	3.754	0	40	KHAB	
COc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1	8417928	YEJNASGANIHTBI-MKWGYRPRSA-N	511.603	3.891	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	8451458	QZRRGANWCNOZGB-DGGPYNQQSA-N	607.468	3.586	0	40	KHAB	
COc1ccc(N(C[C@@H](O)COc2ccc(N(C)C(C)=O)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	8754478	HVTBKXTXSXIJEH-JOCHJYFZSA-N	519.019	3.967	0	40	KHAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)c1	12474163	LDZGWNKWBGYYFZ-JOCHJYFZSA-N	507.616	3.675	0	40	KHAB	
Cn1cnc2c1c(=O)n(CCCSc1nnc(-c3ccccc3)n1-c1ccc(Cl)cc1)c(=O)n2C	12546592	LJSBWURRNNKYTN-UHFFFAOYSA-N	508.007	3.517	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)cc1	12716325	JUKSSEIQNPGXRH-HSZRJFAPSA-N	522.631	3.996	0	40	KHAB	
Nc1nonc1C(=O)NCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl	16385008	QFXNHEJYRCGNLV-UHFFFAOYSA-N	515.195	3.820	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccc(C)cc2)cc1OC	20061246	UDAUUYJEKZIXKM-UHFFFAOYSA-N	527.618	3.695	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(C)cc2)c1	20235941	SMICUBACSODNHO-UHFFFAOYSA-N	501.630	3.511	0	40	KHAB	
CCCNC(=O)c1ccc(Cn2c(SCC(=O)NCc3ccccc3)nc3ccccc3c2=O)cc1	33058548	DLQZHOALKIERHQ-UHFFFAOYSA-N	500.624	3.993	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1	70705235	COQOVWCOLFFINH-ZRIOWSNCSA-N	554.990	3.914	0	40	KHAB	biogenic
CC1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	100831828	CMNNHTKQYWQTPY-OEENCMONSA-N	519.686	3.646	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2	101391353	UQRYPVGZWLLCCE-PFGOARBGSA-N	554.990	3.760	0	40	KHAB	
O=C(COC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ncc(Br)s1	102909241	XQQYZUFJZVOWFW-GOSISDBHSA-N	550.456	3.766	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	103863180	MTFWQHWICZIJNX-LANDENDNSA-N	529.618	3.603	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	105563909	MHJMVWCJEMAKJG-QARYAGPDSA-N	552.649	3.611	0	40	KHAB	
COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2C)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1	110526273	VTFUTDJKJJOHSA-BATDWUPUSA-N	552.697	3.758	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	222554102	FDANJSQOBVCUHZ-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
Cc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	222769299	JSJATHTUWBBSFH-FQEVSTJZSA-N	531.675	3.602	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223308734	GRHGWTQQJFPULG-OAQYLSRUSA-N	528.458	3.515	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223449395	NQSJROCATSEMIA-QGZVFWFLSA-N	528.046	3.587	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	223454743	LXBIAZCXYUZNNY-HXUWFJFHSA-N	521.655	3.714	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223612315	NJMJBRJYUHBHJP-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCC1	223773446	AQYDXGGALMLBHN-IBGZPJMESA-N	597.519	3.842	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224218625	DPPAYYSGCTYPNN-IBGZPJMESA-N	508.084	3.858	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224219799	ZURPUSJGKDLWSM-IBGZPJMESA-N	524.083	3.694	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224304044	MRQBBXAOILDSTJ-AREMUKBSSA-N	543.636	3.897	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224357036	PVMWLRYQQYTKQD-AREMUKBSSA-N	583.682	3.877	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224891747	WLFCMJVQHCEXOL-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	225035890	MLIANYCSFMTGDN-OAQYLSRUSA-N	533.691	3.584	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225208919	TYVQDDRGLNJUKQ-XMMPIXPASA-N	561.676	3.967	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225211966	DHMGHDARFGTBKK-GOSISDBHSA-N	584.533	3.566	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225273080	ORMUYDLDRMYULS-CPLUKWAASA-N	508.446	3.967	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225395320	JPMHLXCANPLGOE-SFHVURJKSA-N	578.062	3.855	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225697003	JWYWLDLERQSWGZ-QFIPXVFZSA-N	517.692	3.616	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1Cl	226083390	ANJPBYMWYJIIGM-UHFFFAOYSA-N	608.138	3.672	0	40	KHAB	
COc1cccc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)c1	257290204	QBZSLHSVVOXYLF-UHFFFAOYSA-N	500.039	3.814	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260785209	LRWSJUQCYNBFCL-HXUWFJFHSA-N	525.671	3.946	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)NC1CCCC1)S(C)(=O)=O	260807073	QWONFVZVAWCMBD-RUZDIDTESA-N	529.703	3.890	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261083287	ROGFEYADNJMGNE-HOFKKMOUSA-N	579.719	3.779	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)Cc2ccccc2)cc1	408624262	VENYPGJLPJCMBK-UHFFFAOYSA-N	507.656	3.852	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc1Br	408681152	FEHHHFONIZHTRO-CYELZPNWSA-N	539.426	3.882	0	40	KHAB	
COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1	408686713	SQWZLQHWFRYKLB-CGMOUXERSA-N	566.610	3.872	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)c(Br)cc1OC	409245771	YXPUKIRSWMAMQB-VCHYOVAHSA-N	502.365	3.950	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2I)c1	409381311	FGHJSDBDYVLHBG-VXKWHMMOSA-N	619.364	3.783	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(OC)c3OCC(=O)Nc3ccccc3F)C2=O)o1	409400537	SUZCDTUUQRUJNT-VXLYETTFSA-N	557.918	3.978	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCCOCc2ccccc2Cl)NC(=O)c2ccccc2OC[C@@H](CC(C)C)N(C)C1=O	643578092	DSDIGSHNLKMWRO-KGPYPHOUSA-N	629.198	3.958	0	40	KHAB	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3nnc4c(n3)[nH]c3ccccc34)C(=O)[C@@]12C	1547139557	SUDLFIYOMXSXQF-MHZLTWQESA-N	508.494	3.810	0	40	KHAB	biogenic
CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)N(NC(=O)c3cccc(F)c3)C2=S)cc1	720878	MZEGIVPTGMDJQW-HSZRJFAPSA-N	564.595	3.687	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N(Cc1ccc(F)cc1)Cc1ccco1	6239152	WAHSQKSMOOCUAX-SANMLTNESA-N	548.575	3.702	0	40	KHAB	
COc1ccccc1N1CCN([C@H](c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	6410095	CDAXOMQDSVKIGY-MUUNZHRXSA-N	539.615	3.931	0	40	KHAB	
CCOc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCCc3ccc(Cl)cc3)c(=O)c3ccccc32)cc1	8608369	FDWUSLZEUXZNIK-UHFFFAOYSA-N	563.054	3.993	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)c1	8686885	GOUYYZGGLRRORJ-AWEZNQCLSA-N	513.959	3.773	0	40	KHAB	
Cc1coc2c(C)c3oc(=O)c(CCC(=O)N[C@H](Cc4ccccc4)C(=O)NCCC(=O)O)c(C)c3cc12	8876186	DUIGTZOOFVOSJN-HSZRJFAPSA-N	518.566	3.715	0	40	KHAB	biogenic
Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N2CCN(C=O)CC2)cc1	10283849	TVKLQURAEUGYHF-UHFFFAOYSA-N	512.031	3.958	0	40	KHAB	
COc1ccc(-c2cc(NC(=O)COc3ccc(Br)cc3)n([C@H]3CCS(=O)(=O)C3)n2)cc1	41024827	ILOURDVXOFRNTB-KRWDZBQOSA-N	520.405	3.698	0	40	KHAB	
Cc1ccc(Cn2c(=O)c3ccc(C(=O)NCC(C)C)cc3n3c(=O)n(Cc4ccccc4C)nc23)cc1	45943696	XLACFPCANACCIN-UHFFFAOYSA-N	509.610	3.910	0	40	KHAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1	57589835	BQWPOKSVGKFCHD-AREMUKBSSA-N	530.629	3.553	0	40	KHAB	
CC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NCc1ccc2c(c1)OCO2	70701621	IXOQECKJVXPOTO-KMDNEMHUSA-N	550.615	3.824	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	97966277	HJXWHISNAPMYHZ-LYFUXTGPSA-N	732.334	3.730	0	40	KHAB	
O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	97979277	FEMFDHADXRYUPS-QPJJXVBHSA-N	532.924	3.575	0	40	KHAB	
COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)CN2CCN(C(C)=O)CC2)[C@H]3c2ccc(OC)cc2)cc1	97993243	WEXUYLAVZMJNTA-UUGOLLBNSA-N	516.642	3.991	0	40	KHAB	
C[C@H]1CCCN(CN2C(=O)C3(OCC4(CO3)COC3(OC4)C(=O)N(CN4CCC[C@H](C)C4)c4ccccc43)c3ccccc32)C1	98045132	ARTZRUDETGRHGI-XUQBDQFUSA-N	616.759	3.844	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)c1	100626439	CMARPMHSJHWPSW-MUAVYFROSA-N	559.623	3.527	0	40	KHAB	
COC(=O)C1=c2s/c(=C/c3ccccc3)c(=O)n2C(N)=C(c2nc3ccccc3s2)[C@@H]1c1ccccc1	100694344	LBMMBLHHCXPUHB-CIPTZOQDSA-N	523.639	3.754	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Br)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	100958302	NDOAFOFOCWEXCU-WHMKARLCSA-N	596.253	3.645	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1nnc(SCCN2C(=O)c3ccccc3C2=O)n1-c1ccccc1	103126817	MKEVIYGMNHXQPJ-UHFFFAOYSA-N	589.699	3.652	0	40	KHAB	
CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1C	103136400	RFACLYVRGMNFGE-LJQANCHMSA-N	538.622	3.983	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222548929	FPGVXVLXKUIFEV-PXDATVDWSA-N	517.692	3.818	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	222940452	NDPYRHSJCKNSNG-NRFANRHFSA-N	511.619	3.883	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223297566	BAZPXAZPCWPYED-JOCHJYFZSA-N	509.619	3.761	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	223440589	SQQCECYEUBDTKT-IBGZPJMESA-N	550.892	3.975	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	223443824	BOPUJPDILCBBKS-JOCHJYFZSA-N	524.083	3.757	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223948251	WOEGDQKJOAJBKC-MRXNPFEDSA-N	589.350	3.921	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C	224209513	UCUHAONBXRUXDC-VWLOTQADSA-N	547.677	3.694	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	224533290	OAZVNNBXMCMIIY-MHZLTWQESA-N	553.681	3.843	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	224982258	NVAOUHQXJJYGKC-JOCHJYFZSA-N	583.707	3.851	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225356107	DKLRUTULJHAUCJ-FVJLSDCUSA-N	508.446	3.968	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225717255	AEXLFSAQGSEKQQ-IBGZPJMESA-N	568.534	3.722	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1c1ccc2c(c1)OCCO2	230011131	FJMKGXIUJXDRSC-HVSOMOSWSA-N	554.990	3.760	0	40	KHAB	
Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CCCN(Cc3c(C)nn(C)c3C)C2)ccc1Cl	257266338	MCOPEVISHOZZTE-MHZLTWQESA-N	502.103	3.824	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c2ccc(F)cc2)cc1OC	260836435	PMSYOOAHAPHSJR-QGZVFWFLSA-N	530.574	3.687	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	260900705	DTJRTBWSSJCFMK-GMAHTHKFSA-N	517.692	3.964	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	261008432	TVEPGWZXDVLCFG-BWKNWUBXSA-N	517.692	3.964	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)sc2c1CCC2	408617490	GSCCJYVQDFRQLV-UHFFFAOYSA-N	515.451	3.889	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1	408686399	SJPFHGOAHVPRSN-QXVOXHNYSA-N	518.566	3.830	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)cc3Br)c(=O)n2[C@@H]1c1ccc(C)cc1	408822158	AMEXUOCHTRFUHO-JGZDWKDESA-N	543.439	3.583	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)O)c(I)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408829765	OTJIGWIUWSACAR-CMYPOMNDSA-N	744.345	3.779	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC(C)C)c(OC)c3)c2=O)=N1	409044092	GREZOLYDCDTRRM-GJFKPFFXSA-N	506.624	3.842	0	40	KHAB	
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O	409064698	FIRYYBKNWMUAGY-FHXOWUIVSA-N	596.399	3.915	0	40	KHAB	
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O	409064699	FIRYYBKNWMUAGY-VBEHJTROSA-N	596.399	3.915	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC	409090349	MMMKTHJXKQOZAW-UZIXBVKBSA-N	689.581	3.919	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c2=O)=N1	409171750	GMZVBQXFFSFXPR-CYGYJLBOSA-N	617.768	3.940	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1	409175524	ZWVJPNOQYLYXIH-MUUNZHRXSA-N	551.690	3.777	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccccc3OC(F)F)c2=O)=N1	409176221	YXDOINJHYOPKCQ-FJWZAKCXSA-N	542.560	3.909	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409274272	CKTLXPWGZTUOJG-WALVNQSHSA-N	551.665	3.645	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(C)c(C)c1	409389639	HVSQOFSJQPTBGA-UHFFFAOYSA-N	565.692	3.889	0	40	KHAB	
COCc1nc2ccccc2n1CC(=O)N1CCN(C)CCCN(C(=O)CC(C)C)c2ccccc2C1	643554597	MGVJZTPGUITWFX-UHFFFAOYSA-N	505.663	3.926	0	40	KHAB	
COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O	1283214	WAADQRKJXSWLHF-DEOSSOPVSA-N	582.613	3.806	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	1764919	LFAQLZFKTWOPTR-ASSGYOTOSA-N	558.612	3.545	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1	6601078	MLSYMBWTGYSSHB-HXUWFJFHSA-N	513.645	3.731	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nc3cn(CC)nc3c(=O)n2Cc2ccc(C)cc2)cc1	9940067	LQQNJHYZPMRANC-UHFFFAOYSA-N	505.600	3.877	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)NC(=O)N[C@H]1c1ccccc1	13102530	PADMGJZNJBUEKA-DEOSSOPVSA-N	523.549	3.962	0	40	KHAB	
COc1ccc(N([C@@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1Cl	13680256	GZEXRJARRLZAKO-HNNXBMFYSA-N	519.973	3.871	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4cccc(OC)c4)CC3)cc2c1	22866338	PUWPUMHRZJIPKW-MUUNZHRXSA-N	543.672	3.944	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)COc2ccc(I)cc2)ccc1Br	72331039	QDYVJZGXTQGNMX-UHFFFAOYSA-N	504.118	3.923	0	40	KHAB	
Cc1ccc(C(=O)N/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	100737459	WCABXMDYVIKCEM-RRDPUDRWSA-N	546.674	3.983	0	40	KHAB	
C[C@H](c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)n1C)N1C(=O)COc2ccccc21	101068824	GKHFIPSYPVMQAT-MRXNPFEDSA-N	543.049	3.523	0	40	KHAB	
O=C(COc1ccc(Br)cc1/C=c1\sc2nc(-c3ccncc3)nn2c1=O)Nc1ccc(F)cc1	101978099	FMRIOJFGSRVNEA-NDENLUEZSA-N	552.385	3.680	0	40	KHAB	
COc1cc2nc(CN(Cc3nc4cc(OC)c(OC)cc4c(=O)[nH]3)Cc3ccccc3CN3CCCC3)[nH]c(=O)c2cc1OC	102816918	NIMLXPWJHXCGKR-UHFFFAOYSA-N	626.714	3.992	0	40	KHAB	
O=S(=O)(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccccc1F	102972550	XRYXPMTXMOJGQW-UHFFFAOYSA-N	526.011	3.917	0	40	KHAB	
CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)N4c5ccccc5NC(=O)C4(C)C)cc3C2=O)cc1	103137691	WNXFMPBSVJDPQF-UHFFFAOYSA-N	527.533	3.807	0	40	KHAB	
CC[C@@]12C=CCN3CC[C@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7CN(CCc8c6[nH]c6ccccc86)C[C@@](O)(CC)C7)c(OC)cc5N(C=O)[C@H]4[C@@](O)(C(=O)OC)C1)[C@H]32	150399935	NQOBDFYRXCOLSX-ZYRVIDRXSA-N	766.936	3.976	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)cc2)n1	215912960	QZWLZEYCCWVBAT-UHFFFAOYSA-N	564.089	3.975	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222654396	VRTZZGSWFBAGOF-INIZCTEOSA-N	500.448	3.540	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223039569	VJHBUPCCSKUDMY-JOCHJYFZSA-N	545.702	3.646	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223579037	AXWALHIPRMIJEN-JOCHJYFZSA-N	503.665	3.575	0	40	KHAB	
CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)s1	224417840	TUMTXRFKQBNXMF-SFHVURJKSA-N	506.631	3.562	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224932913	FMSPTHGPBBUTOR-QGZVFWFLSA-N	529.490	3.550	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224991258	LGZXJYPKRHGDHK-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225146488	ZJAKVFALEZVQMJ-GOSISDBHSA-N	532.062	3.741	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1	225189386	WGDIOAMPEDRPPR-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225360599	LMLPBVUQVUKJSU-ZWKOTPCHSA-N	554.507	3.556	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC(C)C)c2ccc(F)cc2)cc1	225659068	KVOIDKYOKSBXIT-NRFANRHFSA-N	571.671	3.980	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225663313	YVSOZPYOXILVSK-IBGZPJMESA-N	524.083	3.837	0	40	KHAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)Cn2ccc(=O)c3cc(Br)ccc32)c2ccccc2O1	225919252	WIDGRCVHXRBPBW-RUZDIDTESA-N	532.394	3.875	0	40	KHAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)CC1	226047232	OGZONRBHIHRSBG-UHFFFAOYSA-N	531.034	3.837	0	40	KHAB	
O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2ccccc2F)C1)N1CCOCC1	257278504	OCMWSELAQUBZAZ-DEOSSOPVSA-N	511.015	3.578	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	260755636	IRKXPHVRUYKSGJ-HHHXNRCGSA-N	537.682	3.546	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260962904	LJMHRUZUJPFJMV-PXDATVDWSA-N	517.692	3.882	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261002413	RWVOUBLADXAXCQ-PMACEKPBSA-N	566.120	3.989	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C	261031557	XHUPGVBYUFNGCW-HXUWFJFHSA-N	531.675	3.602	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1	408638963	DPACJGNPXSHSKB-JFBZGBKQSA-N	547.405	3.965	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)c2)cc1	408683145	HNLCYAFBTPFZOF-MCWSDJLFSA-N	516.550	3.751	0	40	KHAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n21	408945290	NWHNQIZINIOLHC-BHSBJAHRSA-N	560.470	3.617	0	40	KHAB	
Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCCN4C(=O)NC(C)(C)C4=O)cc3)CC2)c(C)c1	585280503	ORZWKCQTLNLCCD-LJAQVGFWSA-N	509.647	3.809	0	40	KHAB	
CC(C)Cc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C(C)C)NC(=O)C2)on1	643556647	NSLLKENVOYZEQS-OAQYLSRUSA-N	519.042	3.712	0	40	KHAB	
O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc(N2CCCCC2)cc1	3275545	XCLXWWQPFHWFGK-UHFFFAOYSA-N	504.564	3.850	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cccc(Cl)c4)CC3)cc2c1	6135243	HFLGUSYMWRDCLK-BVAGGSTKSA-N	534.064	3.821	0	40	KHAB	
Cc1ccc(N2C(=O)/C(=C\Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c3ccccc3C2=O)cc1C	6142116	DCTQQGGPSSNDLF-ITYLOYPMSA-N	517.607	3.964	0	40	KHAB	
Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)c1	6442205	PNOAJLQRGNVTAR-DEOSSOPVSA-N	501.566	3.872	0	40	KHAB	
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCCC[C@H]4c4cccnc4)ccc3OCC)nc12	6488868	BTXDFGAOFBDPGY-QFIPXVFZSA-N	536.658	3.986	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OC	8496447	UTARTCIZXYBSOB-ZYSRDMNZSA-N	616.692	3.979	0	40	KHAB	
Cc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC2)cc1	8788776	PIBCKNBUVZCYDU-UGKGYDQZSA-N	502.656	3.616	0	40	KHAB	biogenic
Cc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)o1	12472941	AQHQRKNYMAMGHR-OAQYLSRUSA-N	507.547	3.569	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2OC)c1	12483406	TVMWHCCRKNVRHT-DWACAAAGSA-N	529.597	3.518	0	40	KHAB	
CCOc1ccc(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(C(c4ccccc4)c4ccccc4)CC3)N2)cc1	21345349	PNIWIHJYSKJWAA-SANMLTNESA-N	511.626	3.676	0	40	KHAB	
O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCN(C/C=C/c2ccccc2)CC1	22247138	RRPCAMURMHHJHF-LDOPOZNOSA-N	507.631	3.573	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	60061049	COJZYQDXEFVQFO-VWLOTQADSA-N	592.095	3.728	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)c(OC)c1	100335610	LTZIOLGGGZAHLK-PZGXJGMVSA-N	543.624	3.827	0	40	KHAB	
O=C(Nc1cccc2ccccc12)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	100952462	YBUOQWSSGSYVED-SANMLTNESA-N	535.647	3.542	0	40	KHAB	
Cc1c2c(=O)n(-c3nc4ccccc4s3)n(CC(=O)Nc3ccc(Cl)c(Cl)c3)c2cc(=O)n1N1CCOCC1	101378134	RIIJLXHORMLVQJ-UHFFFAOYSA-N	585.473	3.786	0	40	KHAB	
O=C(COC(=O)CSc1ccc2ccccc2c1Br)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	102937385	JUHXXUUWIAONFA-UHFFFAOYSA-N	579.494	3.897	0	40	KHAB	
COc1ccc(C(=O)OCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)cc1S(=O)(=O)N1CCCC1	103137314	ZXTKPUFXYKOYGK-QFIPXVFZSA-N	568.648	3.778	0	40	KHAB	
NCCCC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1	150400290	FLGBSYMREYCOMH-JCWQHUQKSA-N	813.013	3.590	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222430688	FTIHHQWOGCJENO-JOCHJYFZSA-N	524.083	3.755	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	222662470	ZAPSSOBOPQIPHK-XMMPIXPASA-N	576.488	3.740	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222747360	QMAIISFQKWZPEO-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	222889540	PBXKMQWFRNWJGK-GOSISDBHSA-N	509.619	3.843	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222905121	UDYXHBGZJKVLTQ-OAHLLOKOSA-N	519.973	3.678	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1NC(=O)C(C)C	223014523	UMWVXQQUMDGRDT-UHFFFAOYSA-N	511.691	3.978	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223423005	YKPWWXKDRIZXPY-OAQYLSRUSA-N	542.073	3.976	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223667869	YMYIGWYERYKSPD-DEOSSOPVSA-N	517.692	3.818	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223849500	AMIALGUTAUELLE-OAQYLSRUSA-N	571.671	3.982	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224088046	URZUFEXEOIKBES-LJQANCHMSA-N	506.068	3.625	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224107619	QIXBDTUMNNRWAO-HNNXBMFYSA-N	560.461	3.825	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	224371205	SWMJHRZFIONJLV-UHFFFAOYSA-N	661.799	3.668	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	224606828	FSWZACICNHKWGB-QHCPKHFHSA-N	517.692	3.739	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224906286	IILQWVUEBVIKQW-AREMUKBSSA-N	547.718	3.830	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225368110	QDKDZYRGFUIRDY-WOJBJXKFSA-N	521.655	3.713	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225392509	SRASIKWDHBMHKS-ZWKOTPCHSA-N	554.507	3.556	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3nc(-c4cccc(Br)c4)no3)C2)cc1	225528562	HFYLDROFDTXSGY-QGZVFWFLSA-N	519.421	3.525	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1	225577801	RBDVFPGRXCDBDJ-NRFANRHFSA-N	541.645	3.972	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225627707	RGWXWNJJMICZNO-RUZDIDTESA-N	558.100	3.809	0	40	KHAB	
Cc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccco1)N1[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3[C@@H](c3ccco3)N21	226658204	VXXFJWBXGWIEAH-NIVXRMQLSA-N	562.582	3.934	0	40	KHAB	
CC[C@]12CC(C(=O)OC)=C3Nc4cc5c(cc4[C@]34CCN(C[C@@H]3O[C@@H]31)[C@@H]42)[C@@H]1[C@H](O5)[C@H](O)[C@]2(CC)CC(C(=O)OC)=C3Nc4c(cc(O)c(OC)c4OC)[C@@]34CCN1[C@H]42	257528193	QZRIMAMDGWAHPQ-ZRGZBLTDSA-N	794.902	3.997	0	40	KHAB	biogenic
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	261006492	SODCRSUUDKFVHN-SFTDATJTSA-N	537.126	3.902	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1	408660744	VFCSXHZNMZFVBD-NRFANRHFSA-N	537.613	3.616	0	40	KHAB	
O=C(C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408714041	HGIZDIHZSBRHTH-UHFFFAOYSA-N	554.496	3.608	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccccc1OCC	408738055	IKYFBDVLVGFZRD-FBHQFGEZSA-N	527.440	3.960	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4ccccn4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	408993323	VNNIUCOIZGTOGO-KQQLFIIESA-N	593.683	3.963	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC	409102994	WYPHIRJTJXKFDJ-OCEWKHMESA-N	514.651	3.902	0	40	KHAB	
CCOC(=O)c1ccc(COC(=O)c2ccc3c(c2)C(=O)N([C@@H](CCS(C)(=O)=O)C(=O)OCc2ccc(C(=O)OCC)cc2)C3=O)cc1	409178867	JFWMRUIYCGXYFS-NDEPHWFRSA-N	679.700	3.540	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)c1ccc(I)cc1	409249921	JUPZSYYQRDRLAM-UHFFFAOYSA-N	527.153	3.598	0	40	KHAB	
CO[C@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCN3C(=O)NC(C)(C)C3=O)cc2)CC1	585281376	ZIYAKGUALGRKSB-MUUNZHRXSA-N	513.610	3.985	0	40	KHAB	
CC(=O)N1CCCN(CC(C)C)CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)Cc2ccccc21	643561593	UTXXLZFEXNRIAA-UHFFFAOYSA-N	572.747	3.970	0	40	KHAB	
CC(C)CNC(=O)[C@@H]1CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCCCCOc2ccccc2C(=O)N1	1615158259	LEWOSEQFCHDWIG-CHQNGUEUSA-N	663.860	3.665	0	40	KHAB	
Cc1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(-n2nc3ccccc3n2)c1	647339	XDSPQIUQSKCYHB-UHFFFAOYSA-N	512.975	3.622	0	40	KHAB	
CCOc1cccc(OCC)c1NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C	931271	JXOBOSNFXBRJPJ-UHFFFAOYSA-N	545.687	3.795	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	2154924	PMAQJRHBKWXYAB-WDONWYDGSA-N	549.674	3.686	0	40	KHAB	
O=C([C@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCN(C(=O)[C@@H](c2ccccc2)N2C(=O)c3ccccc3C2=O)CCOCC1	4018423	RWQIJERWXRSCCQ-AQOUDTPCSA-N	700.748	3.765	0	40	KHAB	
Cc1ccc(N2C(=O)/C(=C/c3ccc(C(C)C)cc3)N=C2SCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1	5987154	MELVKXPHWSISOA-KUOTXRDYSA-N	511.669	3.899	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc(-c3ccccc3F)n2)cc1	6074996	IHNCHVKGIVVDOG-MHZLTWQESA-N	574.613	3.901	0	40	KHAB	
Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(=O)n(-c2ccccc2)n1C	6132294	ANMAVMURHLHRCZ-KRWDZBQOSA-N	540.623	3.531	0	40	KHAB	
Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)c(C)c1	6195269	NXBVIJKDNQLVHI-XMMPIXPASA-N	501.591	3.943	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1	6488161	HZHULAXBXMRUPL-UBXANZILSA-N	513.413	3.569	0	40	KHAB	
CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)Nc3cc(OC)ccc3OC)c2=O)cc1	9599006	RCFPHZMNVAPQLD-UHFFFAOYSA-N	509.584	3.885	0	40	KHAB	
CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1	12932810	RPNQLLUCBGYQCR-UHFFFAOYSA-N	515.396	3.523	0	40	KHAB	
COc1cc(/C=C/C(=O)N2CCCN(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC	17595890	VADSVXHMMALMKR-GFULKKFKSA-N	540.613	3.526	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2cc(Cl)ccc2C)CC1	19973148	XACBECPJAISTDC-RUZDIDTESA-N	522.053	3.651	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N(Cc1ccc(F)cc1)Cc1ccco1	20083056	LLTDZLQWRXZHFU-VWLOTQADSA-N	502.550	3.993	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	59246206	XWUZNLHHBGTXKK-LMTOTAIGSA-N	512.587	3.650	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	60018560	UMNSXGODVSXDLZ-INIZCTEOSA-N	584.507	3.765	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	100189814	DCWSDMVIRJWMSC-SJJVXOANSA-N	536.650	3.994	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(CCCN1CCOCC1)C(=O)c1ccc(CN2CCCCC2)o1	100290779	DNSQOIJDBMSELL-LITSAYRRSA-N	570.706	3.606	0	40	KHAB	
O=C(c1ccccc1F)N1CCc2nc3cc([C@@H]4CCCN(C(=O)c5ccccc5F)C4)nn3c(O)c2C1	100493011	DYADJSHOFDCBLK-QGZVFWFLSA-N	517.536	3.931	0	40	KHAB	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(F)ccc3n2CC(=O)OC)cc1	100876428	ZJRFBTFZLBSULW-BZZOAKBMSA-N	507.609	3.567	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(C(F)(F)F)N=2	103788781	NCXIHVRLGFBCBT-DUBROFONSA-N	594.995	3.936	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	104377813	VUKZEKRTVWOOAJ-MCBFYYPASA-N	532.618	3.787	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	105497344	GASZJRCSQMRTOY-ZGOFBEGVSA-N	588.638	3.862	0	40	KHAB	
COC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n12	106003353	DXYFVPSVCTYQKT-PGFUTOFPSA-N	506.967	3.772	0	40	KHAB	
Cc1ccc(NC(=O)[C@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)cc1S(=O)(=O)Nc1cccc(Cl)c1	150408233	UPGJYNSMRKZMBK-HHHXNRCGSA-N	649.191	3.863	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	222466741	YATFCMBGSWAWEJ-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	222539847	BORFFABZNOBPAC-IBGZPJMESA-N	500.020	3.699	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223062123	PSJREWOENGAKSU-RBUKOAKNSA-N	552.093	3.599	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223085248	IUZXCROUWMOQDK-RUZDIDTESA-N	613.733	3.778	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCCCOC)cc1	223163404	HAPOIMDQLGJPKP-LJAQVGFWSA-N	583.726	3.849	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223278382	IKDNQUXPKVXXLI-FQEVSTJZSA-N	521.655	3.714	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223848625	QZOZTHAFDKOPKW-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	224025055	DTXFZZASMPKXKS-HNNXBMFYSA-N	549.999	3.687	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224442722	VLQMRJPZWCUBDK-RUZDIDTESA-N	583.682	3.875	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224504119	LALKQLGWQQLIPU-NRFANRHFSA-N	572.511	3.864	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224504444	PZGKUJCDEVWYGD-NRFANRHFSA-N	505.656	3.604	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	224587603	DYNZPMHRCSCDIV-QHCPKHFHSA-N	524.083	3.838	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224645074	MVFCBULZTKNUSS-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224654833	JNXUPOJXIQVMFG-OAHLLOKOSA-N	518.438	3.840	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224725767	XFGFAEOEPIFENQ-YHYVQYDKSA-N	530.463	3.566	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224951926	HGRRJRMHVMMKTA-RUZDIDTESA-N	501.693	3.692	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	224974605	ATDKUYLUEKTDFD-MHZLTWQESA-N	597.709	3.918	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225265319	NUAQGCFEJLXFGF-FQEVSTJZSA-N	542.471	3.688	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225369100	KZUWHLBEVVQKPF-SANMLTNESA-N	528.719	3.598	0	40	KHAB	
COc1cccc(-c2cccc(CC3(C(=O)NCCS(=O)(=O)N4CCCCC4)CCOCC3)c2)c1	257224432	FBUHYHHPFCEIOO-UHFFFAOYSA-N	500.661	3.633	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1	260743092	NRFBJJLFLPBGHA-FIPFOOKPSA-N	563.676	3.597	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260792212	NOUBUNLBBAGBRH-GOSISDBHSA-N	522.067	3.591	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC)c2ccccc2)cc1	260862995	UHZRKLLGSVPVPD-AREMUKBSSA-N	541.645	3.973	0	40	KHAB	
COc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)cc2)C1	408573505	BONVOLQPZXNOSW-QFIPXVFZSA-N	501.583	3.999	0	40	KHAB	
CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)cc1	408650876	CFPQZKYHJZIQEJ-QGZVFWFLSA-N	517.376	3.777	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3OCC)c(=O)n2[C@H]1c1ccc(OCC)cc1	408834171	UNECSDLBWOUDQS-MKWGYRPRSA-N	536.650	3.994	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409087380	TXYHBZGXWQBALY-KIHONOKQSA-N	601.475	3.666	0	40	KHAB	
COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC(F)F)c(OC)c4)c(=O)n32)c1	409169447	QWBIUTKWGISODA-IZBTWGKQSA-N	574.602	3.814	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(Br)c1OCC(=O)O	409379127	UOBUWOVWMQITEX-GRSHGNNSSA-N	561.410	3.542	0	40	KHAB	
CCc1nccn1CCOc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)c(C)c3)C2)ccc1OC	585284067	UOQAZOYMDKQOCT-WJOKGBTCSA-N	550.700	3.624	0	40	KHAB	
Cc1cc(OCCNC(=O)[C@@H]2CC(=O)N[C@@H](CC(C)C)C(=O)N(C)CCOc3ccccc3C(=O)N2)c(C(C)C)cc1Cl	643579109	QFROMTDIFVXFBP-UIOOFZCWSA-N	615.171	3.837	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCS(=O)(=O)c2ccc(C)c(C)c2)Cc2ccccc21	643587787	NYEWWOSJLNXKPJ-UHFFFAOYSA-N	543.730	3.590	0	40	KHAB	
Cc1ccc(CSc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2cccc3ccccc23)cc1	850069	OCKJPVIPBUZTDS-FQEVSTJZSA-N	502.596	3.617	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)o1	886389	JHNLSQZNJKIOHI-WIOPSUGQSA-N	524.597	3.578	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3F)[C@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)o1	903901	PUULSQBPXFGNHO-DVECYGJZSA-N	538.605	3.507	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@H]23)c1	4235535	XYLOPJYJOHWPNT-BKRIMNEDSA-N	556.593	3.558	0	40	KHAB	biogenic,in-vitro
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1cc(OC)ccc1OC	6860661	MDAORXDDGABKCC-XMMPIXPASA-N	551.669	3.851	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1OC	8677114	RGKIGGMLVGZROO-AREMUKBSSA-N	518.618	3.866	0	40	KHAB	
CN(C)S(=O)(=O)N(Cc1ccc(C(=O)NCCCN2CCc3ccccc32)cc1)c1ccccc1F	9694779	FVSJZWOTCFLTQL-UHFFFAOYSA-N	510.635	3.821	0	40	KHAB	
Cc1ccc(N2C(=O)/C(=C\Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c3ccccc3C2=O)c(C)c1	12659856	NLLFTXKWCYLWLM-BWAHOGKJSA-N	517.607	3.964	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)o1	12715740	OMZSNYRFYIDIBS-IBGZPJMESA-N	501.634	3.620	0	40	KHAB	
COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl	13148429	XGSNCAFYLYZSKC-UHFFFAOYSA-N	500.020	3.790	0	40	KHAB	
O=C(NCCCCCCNC(=O)N1CCN(c2ccccc2F)CC1)N1CCN(c2ccccc2F)CC1	19074972	APFKVWSRLFYMJX-UHFFFAOYSA-N	528.648	3.889	0	40	KHAB	
CC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(Cc1cccnc1)Cc1ccco1	57531059	SIRYSMICDZAWLS-XMMPIXPASA-N	513.558	3.778	0	40	KHAB	
CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	59671358	QWINSKADRIZEJC-HKUYNNGSSA-N	526.453	3.864	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1OC	59834487	FOSNWJXSLDNVJI-FQEVSTJZSA-N	563.028	3.681	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NC[C@@H]3C[C@@H]4C=C[C@H]3C4)c(=O)cc1[C@@H](NC(C)=O)CC2	108449990	VROQZVAFUZNIKA-KXORXBLBSA-N	561.679	3.992	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(C)cc2)cc1Br	150453608	FNARIWQVBNFRNT-UHFFFAOYSA-N	638.562	3.621	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222700066	QEZYBVOWKWJCGE-CYBMUJFWSA-N	551.290	3.685	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222701387	RETKVOYYVCQFHD-ZDUSSCGKSA-N	540.391	3.942	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222749614	VFYYYLDPLZDRDS-CYBMUJFWSA-N	536.865	3.585	0	40	KHAB	
CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	222868983	AREQYCCHVJPMFD-AREMUKBSSA-N	535.666	3.807	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1	223137859	VWWOIRKYEILYRU-MUUNZHRXSA-N	520.073	3.971	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223334080	NKHXJXNKAIAALG-VWLOTQADSA-N	588.126	3.899	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	223420882	XXWZPLUJMUQCGN-NRFANRHFSA-N	521.655	3.713	0	40	KHAB	
C[C@@H](NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	223843689	VJCCSMPCQLCPBC-RTBURBONSA-N	516.641	3.914	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224048366	FFGRJQQDSONSIK-SANMLTNESA-N	565.692	3.656	0	40	KHAB	
Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1	224067922	DCODRVBPYXSBCI-UHFFFAOYSA-N	511.551	3.629	0	40	KHAB	
Cc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224203480	VVMHNERCNCSRSM-QFIPXVFZSA-N	545.702	3.502	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224207801	WVOJEXWKWNLSAE-SANMLTNESA-N	565.692	3.905	0	40	KHAB	
CN(c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1)S(=O)(=O)c1cccs1	224390130	SSZDOGVKMVIWML-UHFFFAOYSA-N	563.723	3.557	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	224868519	SQNBKPOMGYBXHE-LJQANCHMSA-N	505.656	3.833	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCCC2)c1	224946297	YKFJULQEWOZKOL-QHCPKHFHSA-N	558.745	3.791	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	224966239	RDIRZSJFLKSDLQ-MHZLTWQESA-N	555.672	3.765	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225212371	LHIBIGGPZNUHGK-KRWDZBQOSA-N	542.471	3.688	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	225381223	LMLCHTUIBIRMCQ-LJQANCHMSA-N	500.020	3.699	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225690908	CEVXRXSMCARIDT-HXUWFJFHSA-N	513.635	3.789	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(F)cc3)Oc3ccc(Cl)cc32)cc1	260844247	IKNHAPFWWBHACK-HSZRJFAPSA-N	520.966	3.639	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260866105	ALQFALQKDKAWSY-OALUTQOASA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	260942357	IVVYDUJODVWXNH-OALUTQOASA-N	538.508	3.856	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	260999921	RMOYFRVLNVHZJU-YADHBBJMSA-N	547.718	3.972	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O	408648330	XWFZTVJXAWRALZ-KRAZRLGTSA-N	520.969	3.927	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1)c1ccc2c(c1)OCCO2	408702868	JCEIPEYRSIJELU-UHFFFAOYSA-N	559.666	3.670	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(I)c3O)c(=O)n2[C@@H]1c1ccccc1	408728796	UHBJAKZEUYCFOX-RPXHZFJKSA-N	625.282	3.871	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)OC)c(I)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408835677	XWXHZPJJOLFNHN-AGIMELGASA-N	758.372	3.868	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408987483	OWIBANNUFVQAID-MFUBYVTQSA-N	617.518	3.985	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1	409019096	PAIMLUDOCOHWAR-YMSVCXJTSA-N	558.660	3.578	0	40	KHAB	
COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc2c(cc1Br)OCO2	409056615	SFNBUVKSTCVQRO-UUASQNMZSA-N	509.765	3.979	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409080481	ICNKZIALWYMYCR-OQVHPJHNSA-N	653.555	3.959	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2	409172418	HPELCCZZPSOSRS-UHFFFAOYSA-N	536.347	3.854	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)Nc2ccccc2I)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409375728	OMEZXCYPUHNERT-IZZNHLLZSA-N	735.436	3.633	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)N2CCCCC2)NC(=O)c2ccccc2OCCCCCCN(C)C1=O	1615161354	VBVLQGCTSGJYMB-DQEYMECFSA-N	542.721	3.520	0	40	KHAB	
CCc1ccc(NC(=O)CN2CC[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)cc1	2037879430	WHSPMMACZYNQLW-GNSPLJBXSA-N	572.750	3.869	0	40	KHAB	
Cc1onc(C(C)C)c1C(=O)N1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3	2037880030	MZQSDBMGXBRWKE-ZNZIZOMTSA-N	562.711	3.928	0	40	KHAB	
COC(=O)c1cccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cc(OC)ccc3[nH]c2=O)c1	918427	WFKWQNWCWUJQBZ-UHFFFAOYSA-N	506.580	3.757	0	40	KHAB	
COC(=O)c1ccc(S(=O)(=O)N(CCc2cccc(C)c2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1	919338	ZKBSTPJQKUOHDT-UHFFFAOYSA-N	534.590	3.785	0	40	KHAB	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc4c(c3)OCCO4)c2=O)=N1	2173934	VEZOMBWJAZSFQB-QCHPHUCNSA-N	510.999	3.611	0	40	KHAB	
CSCC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)Nc1cccc(O)c1	4260521	ASJFCGBWDYNCFL-LDWUQXNOSA-N	519.689	3.595	0	40	KHAB	biogenic,in-vitro
Cc1cccc(N2CCN([C@H](c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3Cc3ccccc3)CC2)c1C	6443117	RTSNDCOLOXVLPE-GDLZYMKVSA-N	549.635	3.820	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2snc(C(N)=O)c2N)cc1	6601324	QHCATEVYCOTWKV-VWLOTQADSA-N	579.679	3.784	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1	6631461	YKHVGSVVQJIOMS-JOCHJYFZSA-N	525.606	3.809	0	40	KHAB	
COc1cc(-c2nnc3s/c(=C/c4ccccc4OCc4ccccc4)c(=O)n23)cc(OC)c1OC	9189091	YRZQPZSXKIDJSF-HZHRSRAPSA-N	501.564	3.971	0	40	KHAB	
Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(O)cc2)c1	12473849	WRDHJITUCREBQY-QFIPXVFZSA-N	509.632	3.697	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1N1CCOCC1	12529506	PSJUCYFUPUGXFT-UHFFFAOYSA-N	526.615	3.732	0	40	KHAB	
Cc1cc(N2CCOCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)n1	17013709	UCLNISFQFWXQSN-UHFFFAOYSA-N	504.410	3.929	0	40	KHAB	
CC(C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	30873731	JWQLVUUKZQJFFB-UHFFFAOYSA-N	522.465	3.768	0	40	KHAB	
CCOc1cc(/C=C2/CN(CC)Cc3c2nc2ccccc2c3C(=O)O)ccc1OCC(=O)N1CCOCC1	33480628	WMZNGFJATQSIGG-QNGOZBTKSA-N	531.609	3.945	0	40	KHAB	
Cc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)NCc4cccs4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NCc2ccccc2)c(C)c1	33939973	QRZADRCBMRTNFR-URAJONJJSA-N	527.646	3.653	0	40	KHAB	
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O	70701504	VXOKXCPFBLTWDK-VXKWHMMOSA-N	549.734	3.809	0	40	KHAB	biogenic
COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)cc1	98045999	PCYNKWCZNZLSDF-MYKRZTLLSA-N	536.592	3.983	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)cc1C	100323896	DEJWSCVGMJQGDW-DEOSSOPVSA-N	547.612	3.990	0	40	KHAB	
COC(=O)[C@@H]1[C@@]2(C)N=c3s/c(=C\c4ccc(-c5ccccc5Cl)o4)c(=O)n3[C@@H]3c4ccccc4O[C@@]312	100861314	MQEURDQIWDOYMT-JVYDYLRVSA-N	518.978	3.567	0	40	KHAB	
CN(Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1)S(C)(=O)=O	112249083	XHVUAMIRDRNGFU-UHFFFAOYSA-N	571.599	3.915	0	40	KHAB	
C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5OC[C@@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@]35C[C@@H](O)[C@]12C)C(=O)O	118916807	LIFSGPPJRHEFEY-CWOHZIFUSA-N	620.824	3.639	0	40	KHAB	biogenic,in-vitro
COC(=O)[C@@H]1[C@@H]2C[C@H]3c4c(c5ccc(OC)cc5n4[N+](=O)[O-])CCN3C[C@H]2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC	150402962	RWXOJPNUXMEPLE-CNBSJGBVSA-N	653.685	3.684	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222405997	FOPSOCJYMZRQOI-QHCPKHFHSA-N	517.692	3.882	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223208388	KSBDPUZFUHDQPV-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
CCCSc1nnc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)s1	223261578	JMUGZCAJFSVKQP-UHFFFAOYSA-N	517.702	3.799	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223571483	WCKJWIFAUAHPNH-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223858271	ZGZLWBWLRASVGZ-SFHVURJKSA-N	539.073	3.568	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223994356	DYHUEOVIOVMHDR-AREMUKBSSA-N	567.708	3.636	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	224098649	MSVOBUCRFDTHDL-SANMLTNESA-N	523.655	3.834	0	40	KHAB	
COc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1	224199155	ICYJTPNLDVNUNL-UHFFFAOYSA-N	501.432	3.739	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	224357931	KKBRAJCIEAXDOR-AREMUKBSSA-N	541.645	3.973	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224393313	XZTMNOHVMGZSIM-DEOSSOPVSA-N	598.519	3.760	0	40	KHAB	
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1ccccc1CN1CCCC1	224774527	DJFNJGPXYORPAQ-UHFFFAOYSA-N	521.639	3.565	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260747411	AFLVLOZZHAGLDY-AREMUKBSSA-N	529.703	3.890	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1	260767772	VIIOPVWIMKVLGI-OAQYLSRUSA-N	571.671	3.980	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O	260876673	MNQVTACVRSQKCT-AREMUKBSSA-N	537.682	3.626	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	261046999	LIZIITXEWORSLZ-IRXDYDNUSA-N	589.471	3.528	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)C1=O	408549646	WEDJEJBVTZGBLR-LZYBPNLTSA-N	542.155	3.995	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)cc1OC	408605602	JQFJHPJSJZYVGC-UHFFFAOYSA-N	539.654	3.698	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc(C(=O)OC)c1	408627327	ZEWRBIBFWGRPJG-UHFFFAOYSA-N	516.959	3.747	0	40	KHAB	
CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c(C)c3)CC2=O)cc1	408655420	HBNQNLAPIZXLBO-PSLIKIDCSA-N	500.551	3.664	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)c(C)c2)cc1	408675100	RPQKOKKGIHYWMB-UHFFFAOYSA-N	509.628	3.528	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3cccc(Br)c3)c2=O)=N[C@H]1c1ccc(O)c(OCC)c1	408733699	ZYRQEJWXTKTZCL-AFHVAHMMSA-N	543.439	3.774	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1cccc(OC)c1	408861754	AEYIKODIBBHNGT-OXIKZWMZSA-N	527.646	3.900	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C/c3c(OC)cc(OC)cc3OC)c2=O)=N1	408869179	RDLIZEKPPUCCEK-QTTRZTASSA-N	582.675	3.622	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)S(C)(=O)=O)c1	408920847	PIXVYCSGHPKRJP-UHFFFAOYSA-N	587.598	3.928	0	40	KHAB	
COc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1OC	408921164	UCNUPAYSTUIRCI-UHFFFAOYSA-N	504.630	3.850	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OC)c5ccccc45)c(=O)n32)cc1OCC	408941390	VRANLPXGHFKAOQ-HNVNJYSWSA-N	544.629	3.977	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(C(F)(F)F)cc4)c(=O)n32)cc1OCC	408956781	ZPSXPTYUUZTFCC-ZAAFRKLLSA-N	532.540	3.834	0	40	KHAB	
O=C(O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1Br	409014394	PKQRBDCKNGTGSR-XDHOZWIPSA-N	594.871	3.951	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	409032174	LCYHHLIYEXWRFS-DLJDGCESSA-N	624.712	3.545	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	409101023	OMYJHXCRYMIOET-GNHCGYKESA-N	608.698	3.754	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409172800	LMXKCAPIOPCUGC-PEPUGYCWSA-N	641.794	3.698	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)N5CCCC5)cc4)c(=O)n32)c(OC)c1	409174200	LYJNAGKGWALWOH-DTDQMKFYSA-N	638.746	3.892	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(OC)c3OCC(=O)Nc3ccccc3F)C2=O)o1	409400536	SUZCDTUUQRUJNT-GRSHGNNSSA-N	557.918	3.978	0	40	KHAB	
COc1ccc(CCOc2c(OC)cccc2[C@@H](CC(N)=O)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)cc1	524731664	GNYXNADSKZDEGP-FMGHJNRGSA-N	641.721	3.772	0	40	KHAB	biogenic
Cc1ccc(Cl)c(OCC2(O)CCN(Cc3ccc(OCCCN4C(=O)CN(C)C4=O)cc3)CC2)c1	585279655	FHLFROOIAHXUQT-UHFFFAOYSA-N	516.038	3.717	0	40	KHAB	
COC(=O)c1c(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)sc2c1[C@@H](C(=O)OC)CC2	951151	CQVVFSWFSDOODX-KRWDZBQOSA-N	504.520	3.790	0	40	KHAB	
CN1C(=O)[C@H](CC(=O)Nc2ccc(I)cc2)N(Cc2ccc(Cl)cc2)C1=S	2728990	FWOJQKQYMUSJFE-INIZCTEOSA-N	513.788	3.901	0	40	KHAB	
CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)c2C(N)=O)C1	3007208	IONRXQNNWXRIND-UHFFFAOYSA-N	538.695	3.613	0	40	KHAB	
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1	3286065	RXSPHUZGFAMTJH-BUHFOSPRSA-N	510.550	3.673	0	40	KHAB	
O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4ccnc4)cc3)CO[C@H]12	4147842	HFAWZCWVXCGAQL-GWMMUDDPSA-N	566.578	3.972	0	40	KHAB	biogenic,in-vitro
CCOC(=O)[C@@](NC(=O)COc1ccccc1)(Nc1sc2c(c1C(=O)OC)CCCC2)C(F)(F)F	5226002	CGGVTKIDSNFPFG-JOCHJYFZSA-N	514.522	3.842	0	40	KHAB	biogenic
Cc1ccc(-c2nnn(CC(=O)N(c3ccc(C)cc3C)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccncc3)n2)cc1	6279942	HHDINHAYVMNNTK-LBNVMWSVSA-N	539.640	3.730	0	40	KHAB	
COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)cc1OC	10041348	FQWXHXAUMWXBGS-UXBLZVDNSA-N	516.023	3.855	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCCC1)c1ccc(C)o1	12714820	OZRQNUAVCTVRHV-QFIPXVFZSA-N	525.631	3.880	0	40	KHAB	
COc1cccc([C@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	13028576	JIUKFCWLOUGZCU-YIXXDRMTSA-N	505.619	3.638	0	40	KHAB	
COc1cccc(N2CCN([C@@H](c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1	20083280	AQWRWICOKKJDCV-VWLOTQADSA-N	501.635	3.807	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1	22233706	HUQKJASYZAHMMW-UHFFFAOYSA-N	515.582	3.659	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1	22246516	FFDRGVNCSNXWDG-HHHXNRCGSA-N	505.684	3.846	0	40	KHAB	
CC(C)Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1	41077605	VAUNPPZUFSCPPX-UHFFFAOYSA-N	523.684	3.523	0	40	KHAB	
Cc1ccc(OCc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)n2C)c(-n2nc3ccccc3n2)c1	98042777	YISWWSJZIKFXJR-UHFFFAOYSA-N	540.609	3.514	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCc1ccccc1)c1ccc(F)cc1	100284567	MAJFQBPXBCPIOM-XMMPIXPASA-N	547.612	3.985	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)c(OC)c1	100335604	LTZIOLGGGZAHLK-ZTOMLWHTSA-N	543.624	3.827	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc3)Oc3ccccc32)cc1	140096952	SIGAHOHIPNLCJN-AREMUKBSSA-N	564.645	3.786	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222477405	XPKMNRCXRLCKKX-MHZLTWQESA-N	571.143	3.956	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C	222707583	SHTJQCHENGIKQE-NRFANRHFSA-N	545.702	3.644	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	222908063	AFRBSLUPNDBCCB-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223201475	BEYSMBFVIXSTJH-RUZDIDTESA-N	527.618	3.583	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223963364	YSEFSQVNQPPRAG-DEOSSOPVSA-N	517.692	3.802	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1)S(C)(=O)=O	224364236	CSLMJOVNDOASAY-UHFFFAOYSA-N	537.436	3.713	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	224531831	OCHQIUQKYARGMX-JOCHJYFZSA-N	508.084	3.994	0	40	KHAB	
O=C(NCc1cccc(CN2CCOCC2)c1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl	224737980	VDUHDECOJIHIMF-UHFFFAOYSA-N	500.020	3.903	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C)[C@@H](Cc1ccccc1)C(=O)NC(C)C	224787637	ZBNSLRZOCJXUAF-NDEPHWFRSA-N	568.715	3.912	0	40	KHAB	
COc1ccc(OC)c([C@H](C)NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)c1	224907997	DEOLOBBCWVKKII-SFHVURJKSA-N	514.600	3.794	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224956766	YWTWMRUGZIYSQV-QHCPKHFHSA-N	599.535	3.679	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC)c2ccc(F)cc2)cc1	225200482	BDBOLONUJRNECK-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225394675	OUSKNAWLAWUWSX-QZTJIDSGSA-N	554.507	3.556	0	40	KHAB	
CCOc1ccc(-c2noc(CN(C)C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc1	225557330	YOOWDFKPUAWVKC-GOSISDBHSA-N	519.023	3.848	0	40	KHAB	
CCCSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)s1	225785050	BATHINZQJVCDEE-UHFFFAOYSA-N	524.621	3.785	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226084370	RPOBZZGZQXCIPE-UHFFFAOYSA-N	578.112	3.663	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@H](C)C(=O)NCC(C)C)cc1	260905815	PHYRWORGZFUPPE-JOCHJYFZSA-N	509.672	3.958	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	261044573	ZDGNVZLCJQCOLF-QGZVFWFLSA-N	512.047	3.886	0	40	KHAB	
COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1C(=O)N1CCOCC1	408693338	OZVGROJEPOODGX-UHFFFAOYSA-N	519.472	3.686	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1	408785570	ZUMBSBXKCZFRNN-GJISQHIDSA-N	500.551	3.780	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(O)c4)c(=O)n32)cc1	408847241	QGBFODQHRYJBHC-FCYPAOMHSA-N	511.603	3.978	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408955492	YFCJNOFCKWVKRW-CLRKVHHDSA-N	722.726	3.985	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Cl	409015727	DPYNGANYROFSQX-VCHYOVAHSA-N	506.342	3.775	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)c1OCC(=O)OC	409038923	WCPHUXOXSUPRCT-WNOSOOIWSA-N	615.502	3.511	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(Cl)cc1	409116882	NKAAVGYSUJGQKI-HQMFNGAOSA-N	558.841	3.537	0	40	KHAB	
O=C(O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(F)c2)C1=O	409233032	UFYDYAMOABYZAE-FRKPEAEDSA-N	509.309	3.727	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(Cc3ccccc3)CC2)cc1Cl	409388144	CEHAOBLICMFKII-UHFFFAOYSA-N	542.101	3.926	0	40	KHAB	
Cc1ccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](CC(C)C)NC(=O)C2)cn1	643557215	WUVWWZWLTCZGSJ-OAQYLSRUSA-N	501.027	3.619	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)NCCOc2ccccc2)NC(=O)c2ccccc2OCCCCCCN(C)C1=O	1615159244	MRWLVKNXGURIIT-NSOVKSMOSA-N	594.753	3.703	0	40	KHAB	
CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)N(NC(=O)c2cncc(Br)c2)C1=S	720876	WRIQLJAUFGLOMJ-OAHLLOKOSA-N	545.246	3.642	0	40	KHAB	
Cn1c(=O)c2c(nc(N3CCN(c4cccc(Cl)c4)CC3)n2CCSc2nc3ccccc3s2)n(C)c1=O	1311906	YJWZRBAQGFKDFU-UHFFFAOYSA-N	568.128	3.816	0	40	KHAB	
C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3[C@@H](O)[C@@]21C	2149331	CWWJSEGCCZBEOE-MGLROVIISA-N	516.682	3.783	0	40	KHAB	biogenic
Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccc(Cl)cc4)C(=O)O)c(C)c3cc2c1C	2161331	QGJYMDGLIUFPFT-NYHFZMIOSA-N	538.984	3.977	0	40	KHAB	biogenic
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1	6822151	LWQCXKJVXKYUGG-JOCHJYFZSA-N	509.607	3.973	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	8424320	OLXZEAZGVOQUOE-YOKWNPFVSA-N	603.491	3.595	0	40	KHAB	
COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3ccc5c(c3)OCCO5)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	8652999	UJDWLKBEKWSXBS-DYTWLWCJSA-N	533.533	3.997	0	40	KHAB	
CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3OC)n2-c2ccccc2OC)s1	11852226	KWPUSSIIPZIAHQ-UHFFFAOYSA-N	571.710	3.909	0	40	KHAB	
COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)N2CCOCC2)cc1	12536179	GNHRLTZTZZPKML-SANMLTNESA-N	509.628	3.608	0	40	KHAB	
Cc1cc(-n2c(C)cc(/C=C/C(=O)OCC(=O)Nc3cc4[nH]c(=O)[nH]c4cc3Br)c2C)no1	13062604	YYVJLRHZBBNRNS-SNAWJCMRSA-N	514.336	3.518	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)cc2c1	19941331	PVSAVWKOVDMILW-YIXXDRMTSA-N	513.646	3.530	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1	20006021	VZCSWGHTNYBIAZ-HSZRJFAPSA-N	503.020	3.606	0	40	KHAB	
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1	59923887	RYKDCZVFMODDMH-QFIPXVFZSA-N	550.058	3.923	0	40	KHAB	
COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1	60060869	HTUZPCFBFWBZAA-FQEVSTJZSA-N	530.428	3.969	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C/c3ccccc3OC(C)=O)c2=O)=N1	100231457	IJTOJJUJNQGHOR-GVMLUORFSA-N	550.633	3.521	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC3CCCC3)c3cccs3)n2)cc1OC	100276710	FSGXDVGTQKMECI-RUZDIDTESA-N	550.641	3.841	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)ccc2Cl)c(C)c1	103048807	IFOQWZZEYNJKID-PCNTZYQVSA-N	514.003	3.503	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1Cl	106716460	ACKQJKFBXQCKIJ-UHFFFAOYSA-N	535.456	3.655	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)[C@H]4CCCN(S(=O)(=O)c5cc(OC)ccc5OC)C4)cc32)cc1	222568300	ZXUWPGMLOINFBL-QFIPXVFZSA-N	579.675	3.955	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1nc(-c2ccccc2Cl)no1	222735737	OEQUSJGTZDPZKH-UHFFFAOYSA-N	519.023	3.822	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222985972	STYBNALGAFZMFY-IBGZPJMESA-N	534.000	3.987	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1	223010253	ZANSZYWEWOMMQX-NDEPHWFRSA-N	609.745	3.645	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223088826	TUGZGFMVMDFNEB-JOCHJYFZSA-N	545.702	3.646	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCOc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1	223492701	NBMMWPYRWGEHBY-UHFFFAOYSA-N	504.992	3.748	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223804201	IELPVEXFDVYIOE-QFIPXVFZSA-N	554.109	3.847	0	40	KHAB	
Cc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1C	223942301	VKYNOTBKVGEIJN-UHFFFAOYSA-N	509.466	3.803	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	224019410	QNIJSVCCWWCCJK-QFIPXVFZSA-N	583.707	3.770	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224025758	JSWUCWDYACDNRU-SFHVURJKSA-N	552.093	3.599	0	40	KHAB	
COc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1	224502542	JGVHPOPISPNNKI-QHCPKHFHSA-N	502.976	3.500	0	40	KHAB	
COc1ccc(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(=O)(=O)c2ccccc2)cc1OC	224594356	DKHVBXAWGJFRET-UHFFFAOYSA-N	523.655	3.811	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224656095	QJYWIXVTDSZMPW-IBGZPJMESA-N	506.068	3.972	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224747551	XZFFEAYTUKSBHW-SFHVURJKSA-N	566.518	3.700	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224943861	RZUGSWUPFRDIHE-AREMUKBSSA-N	543.636	3.896	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	224991425	FVOYNSFCDIFQEW-QFIPXVFZSA-N	553.681	3.843	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	225428373	SFSGOVDHTRRNLF-GFCCVEGCSA-N	524.829	3.715	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	225429182	ZVFCZVBYYBPQNU-IBGZPJMESA-N	545.608	3.722	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccccc3)c3sc(=O)[nH]c3S[C@H]12)Nc1ccccc1	245229275	SHFMNAWLQKWCPP-GQSCFXBNSA-N	517.632	3.548	0	40	KHAB	
CC(C)N1CCC(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)CC1	257222363	DTAQPZIKIIXHLE-MUUNZHRXSA-N	519.130	3.612	0	40	KHAB	
Cc1noc(C)c1CCC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1	257259867	LAJJEUMLPBGNJB-AREMUKBSSA-N	504.027	3.814	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260921126	SUMMCZXTPREPOQ-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2C)c1	408594315	OKOFXQIMKDNKJS-UHFFFAOYSA-N	514.556	3.861	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)c2)no1	408682667	LEAKKEVFOWTCKR-PAIGMYNKSA-N	533.540	4.175	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408755789	PKBOTMTZDSEXAP-FQWZWQHVSA-N	584.650	3.878	0	40	KHAB	
COc1ccc(Cl)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n21	409015588	CNYJLPUQGCYBAY-IAQXYPRLSA-N	579.078	3.839	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC(F)(F)F)cc3)c2=O)=N1	409041370	VIYIJWMWGVOAQL-CNSVBDKNSA-N	502.514	3.739	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409104977	LSFQBOMPGKACRR-CINCIDGWSA-N	512.635	3.660	0	40	KHAB	
CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)n2C)cc1	409171291	ZOZIUWPUOPCOCI-HNNXBMFYSA-N	518.039	3.854	0	40	KHAB	
COCC(=O)N1CCCN(C)CCN(C(=O)c2noc(C)c2COc2ccc(F)cc2)Cc2ccccc21	643554265	FKDFQLYKRZIFEU-UHFFFAOYSA-N	524.593	3.658	0	40	KHAB	
Cc1c(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3C2=O)c(=O)n(-c2ccccc2)n1C	2261952	FJUJUVYZDSDNQH-UHFFFAOYSA-N	529.936	3.978	0	40	KHAB	
Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(c1ccc2c(c1)OCCO2)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccncc1	6445387	PIUBIMFWISEJEC-CUNXSJBXSA-N	620.732	3.637	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(OC)c(OC)c4)cs3)cc2)CC1	11852955	QEQFHLAOCZDELV-UHFFFAOYSA-N	560.654	3.542	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1	12704091	ZRXMHAKFJQRIAJ-VWLOTQADSA-N	518.574	3.985	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCC(C)C)c1ccc(OCC)c(OC)c1	13030690	UTJJGAQQGIGYQA-NDEPHWFRSA-N	539.677	3.997	0	40	KHAB	
O=C(c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1)N1CCN(c2ccccc2)CC1	13496835	IHCCCMNEDYKTIF-UHFFFAOYSA-N	500.580	3.798	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Br)cc3)c(=O)n2[C@@H]1c1cccs1	15228243	WXHTVEXPJWOEDT-MUMAZLPKSA-N	504.431	3.644	0	40	KHAB	
O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc2ccccc2c1	16010087	HOTNDFCDXYFCRR-CPBHOCDRSA-N	507.521	3.852	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	16215303	SJMIIMAPUWXZOJ-UHFFFAOYSA-N	516.572	3.564	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1	20046413	MSYLYEBHBWUHQG-UHFFFAOYSA-N	509.422	3.806	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1	20080378	LOWLRLXYJYISKZ-XMMPIXPASA-N	505.598	3.719	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccccc1NS(=O)(=O)c1ccccc1	20492843	FWHDJIPEEVXBLE-UHFFFAOYSA-N	508.581	3.936	0	40	KHAB	
CC(=O)O[C@H]1C[C@@](C)(O)[C@H]2CC=C(C)[C@@H]2[C@H]2OC(=O)[C@]3(C[C@@]45C=C[C@]3(C)[C@@H]4[C@H]3OC(=O)[C@@H](CN4CCCCC4)[C@@H]3CC[C@@]5(C)O)[C@H]12	70692062	BMDQWPICGOIWPR-BHPJSNKUSA-N	637.814	3.954	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3O)cc2)cc1	97976794	DZSSCCSSLYHVGH-UHFFFAOYSA-N	529.640	3.928	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccccc1	97995539	CMUIKAOFMQCLII-UHFFFAOYSA-N	542.057	3.917	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccc(F)cc2)cc1OC	100407088	DLCKILCMMMFLNA-UHFFFAOYSA-N	531.581	3.526	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(Cl)cc2)C(=O)CNC(=O)c2ccco2)cc1OC	100413063	KOPDMUQPXSOUBP-AMGIVPHBSA-N	570.042	3.745	0	40	KHAB	
C[C@H](NC(=O)COC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O)[C@@H]1C[C@H]2CC[C@H]1C2	110563074	PWSIAHNJPUQWRA-ULMVMLMRSA-N	507.008	3.944	0	40	KHAB	
COc1ccc2nc3c(nc2c1)O[C@H]1C[C@@H](C(=O)O)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCC3	143768615	IVROMYPOGKZNLP-QNFXJGNHSA-N	554.644	3.717	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1C	222788558	LWSBJAUQPBOAJK-UHFFFAOYSA-N	557.694	3.713	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222844654	BFZCDRMSFIGLOG-DEOSSOPVSA-N	539.645	3.852	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223033916	GTVUEOLYPGWONS-AREMUKBSSA-N	523.655	3.752	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	223066890	ZEQATTQTRYSFNO-DEOSSOPVSA-N	511.619	3.883	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	223105811	NYROWCCGQGTSFC-FUHWJXTLSA-N	512.047	3.886	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223193066	XDKQMJSRJGWVHY-AREMUKBSSA-N	507.656	3.537	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223201552	FJZBQZIACLAVKY-VWLOTQADSA-N	527.618	3.583	0	40	KHAB	
O=C(NCc1ccccn1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223295386	FADSIOURBXQTST-JGCGQSQUSA-N	614.724	3.568	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223983640	VSJKDNOAJQQJNG-OAHLLOKOSA-N	549.999	3.687	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O	223993618	HXPDPFLTDGIZKU-LJQANCHMSA-N	509.628	3.691	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224282736	WLHFEGFEJPRLKQ-HXUWFJFHSA-N	544.899	3.812	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	224550811	OXVLIOYPCCLQSL-VWLOTQADSA-N	517.692	3.747	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224619074	AIAZIGASVCOACW-VWLOTQADSA-N	530.735	3.804	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(I)cc1	225035248	MGMKTMPSJVTEFC-INIZCTEOSA-N	510.372	3.622	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225307402	MLFBPUXAFPXSLE-HZPDHXFCSA-N	540.469	3.860	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	225485540	QGFHBMAHWIWSFG-SFHVURJKSA-N	562.461	3.947	0	40	KHAB	
Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)cc1	225566472	SALOPRUSTYLFEB-RPBOFIJWSA-N	500.632	3.713	0	40	KHAB	
CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc21	225727244	SIZLISVSWOBFAK-UHFFFAOYSA-N	509.675	3.839	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCN1C(=O)c2ccccc2S1(=O)=O)[C@@H](Cc1ccccc1)C(=O)NCC(C)C	225758624	CICDGCKQWGISQM-MHZLTWQESA-N	561.704	3.942	0	40	KHAB	
COc1cc(-c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(OC)c2)ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	245264259	CJSSMRCFEKDGAA-PYWUJCNWSA-N	536.584	3.994	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)c1	248140534	POZRZOQTBBSMDJ-GYKHTSFTSA-N	526.980	3.998	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2	260769142	GLOIVRVIDILHAI-JOCHJYFZSA-N	557.713	3.789	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	261020198	VJDVAGZROGSBMV-GOSISDBHSA-N	596.544	3.708	0	40	KHAB	
CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(=O)(=O)c1ccccc1	408630162	OORCVKRCIRDZCB-JOCHJYFZSA-N	521.639	3.992	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc2)c(OC)c1	408693905	AXXWKIAZHQMSMQ-UHFFFAOYSA-N	565.695	3.606	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	408826332	GGTRQQKUKUGURO-MNGMOJQWSA-N	577.442	3.577	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1cccc(OC)c1	408994640	IIAMMFQDNHWZTQ-WTDOPDLHSA-N	526.614	3.953	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)Cc2c(Cl)cccc2Cl)cc1	409006683	QTCVBPGOOIKXGQ-UHFFFAOYSA-N	542.466	3.779	0	40	KHAB	
CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\[C@H]4C(=O)N(c5ccccc5)N=C4C)c(=O)n32)cc1	409021380	DYNPZAUKQYENBO-YFJDVQBHSA-N	560.701	3.899	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(O[C@@H](C)CC)c(OC)c3)c2=O)=N1	409038449	OYUHALQHKXPSEW-SUGMNDHBSA-N	506.624	3.984	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C4\C(=O)Nc5ccc(Cl)cc54)c(=O)n32)c(OC)c1	409111550	AWLKWGKBRQYNGW-ZCCPQQFYSA-N	587.057	3.867	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c2=O)=N1	409119494	PLSMNRZNHYUJGE-UGUGFTGJSA-N	544.995	3.989	0	40	KHAB	
CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3nnn(-c4ccc(F)cc4)c3C)CCO2)C1=O	643555763	BKGACDCLSLAPHF-GDLZYMKVSA-N	535.620	3.580	0	40	KHAB	
CC(C)CCN1CCC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1	1548891254	ZCPVUDQUJXUXHC-RDGATRHJSA-N	577.694	3.535	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	919519	SSTSQHYXGZRMNB-UHFFFAOYSA-N	520.563	3.728	0	40	KHAB	
Cc1cc(O[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3	2138356	LGRKDENWZSMPQI-NYHFZMIOSA-N	504.539	3.747	0	40	KHAB	biogenic
O=S(=O)(N[C@H]1CCCS1(=O)=O)c1ccc(-c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	4113352	PPBWJQATJZHSOP-JOCHJYFZSA-N	526.057	3.653	0	40	KHAB	
COc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2c2cccc(F)c2)cc1	9380778	IFUNMZOGBPPIMT-HSZRJFAPSA-N	503.577	3.746	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c(OC)c1	13028756	LEGRGHNODXOPDX-RBISFHTESA-N	535.645	3.646	0	40	KHAB	
O=C(O)c1ccccc1C(=O)NCCCCSC1=NN=C2c3ccccc3N[C@H]2N1C[C@H]1CCCO1	13113445	IMRGTFAJUIERAQ-HXOBKFHXSA-N	507.616	3.635	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O	13495850	OCPFAWJDKYEHPE-XMMPIXPASA-N	502.619	3.891	0	40	KHAB	
C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3[C@H](O)[C@@]21C	36369498	CWWJSEGCCZBEOE-FEHIMPAZSA-N	516.682	3.783	0	40	KHAB	biogenic
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(Cl)c1	59834101	TVNUZSIBXCMJSI-OAQYLSRUSA-N	563.028	3.681	0	40	KHAB	
Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1	60028123	CNAYIJNDJKYBAM-UHFFFAOYSA-N	564.085	3.864	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1	97946269	BWNYMIWJAVTGHJ-RISWYLRJSA-N	550.633	3.521	0	40	KHAB	
O=S(=O)(c1ccc(OC[C@@H](O)CN2CCCCCC2)cc1)c1ccc(OC[C@H](O)CN2CCCCCC2)cc1	97998442	HDBJJWZSDLMCGS-WMPKNSHKSA-N	560.757	3.751	0	40	KHAB	
CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12)C(=O)Nc1ccc2c(c1)OCO2	102747496	UGOULZHMTMOLSL-HFZDXXHNSA-N	613.652	3.960	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)Nc3cc(OC)cc(OC)c3)c(Cl)cc2Cl)CC1	103008948	RQSUDWLDVJCKMP-UHFFFAOYSA-N	546.429	3.726	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222422253	LMDHCKXYRYMJOX-FQEVSTJZSA-N	557.644	3.510	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	222591707	XMJAHUUJKMFIIE-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	223840757	UHQCBCQFWHCRFI-IBGZPJMESA-N	506.068	3.891	0	40	KHAB	
CSc1ccc(S(=O)(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCC(C)CC1	223864873	FNFGIPIAMRXOGI-QGZVFWFLSA-N	510.703	3.724	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1)c1ccccc1Cl	224249966	INNLFBGVEQJUCR-UHFFFAOYSA-N	556.091	3.809	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224257753	OUTDSMOLISSGLQ-DEOSSOPVSA-N	503.640	3.766	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224476503	FZYMMMAIQNQONS-NRFANRHFSA-N	517.692	3.774	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](CC)C(=O)NC1CCCC1)S(C)(=O)=O	224615674	LXFRXJGPHYZRGU-VWLOTQADSA-N	513.704	3.924	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	225384354	ZZNSBXPKGRUUPJ-RUZDIDTESA-N	517.692	3.883	0	40	KHAB	
Cc1n[nH]c(SCCNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)n1	226032738	XTMQDURJNSAURY-UHFFFAOYSA-N	528.487	3.562	0	40	KHAB	
CCN(CC(=O)N(C)Cc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1cc(Cl)ccc1Cl	226054731	DKPZONZBWGYOOG-UHFFFAOYSA-N	505.420	3.688	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260754794	RAFSCTVRHSRHIA-JOCHJYFZSA-N	517.692	3.882	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	260892435	DCAIYHMXYFMMCM-QGZVFWFLSA-N	522.067	3.641	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@H]3COc4ccccc4O3)Oc3ccc(Cl)cc32)cc1	260895343	HSVAJFIYINYJCS-MHECFPHRSA-N	514.987	3.561	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C	260915160	RWDLOXGLIRAGAK-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
O=C1NC(=O)/C(=C\c2cc(I)c(OCc3ccccc3F)c(I)c2)N1	408919423	XRPLWQDFNQTXOI-VGOFMYFVSA-N	564.092	3.794	0	40	KHAB	
COc1c(I)cc(I)cc1/C=C(\Sc1n[nH]c(C)n1)C(=O)O	409194207	PBAGAYCZMVTEPE-WMZJFQQLSA-N	543.124	3.549	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(I)c(OCC(=O)Nc4ccccc4F)c(OC)c3)C2=O)o1	409401423	YKSBZDDMJIHUNB-GRSHGNNSSA-N	649.369	3.929	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cn(CC(=O)Nc4cccc(F)c4)c4ccccc34)C2=O)o1	409402592	XCQVBIGUCUJLAQ-NHDPSOOVSA-N	516.485	3.892	0	40	KHAB	
C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCNC1=O	584567026	YHVHQZYJGWGAKN-RPISGAEFSA-N	779.983	3.707	0	40	KHAB	
CN1C(=O)COc2ccc(C(=O)N3CCC4(CCCCc5ccccc5OCCCC(=O)NC4)CC3)cc21	643561853	JOLJXGVDUSOZNT-UHFFFAOYSA-N	519.642	3.966	0	40	KHAB	
Cc1ccc(S(=O)(=O)NCc2ccc[n+](-c3nc4ccccc4nc3NS(=O)(=O)c3ccc(C)cc3)c2)cc1	1270096	MKHPHENYDQEMFC-UHFFFAOYSA-N	560.681	3.803	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@H]2c2ccccc2)cc1	1509323	OXKSKBCDSGICJZ-HSZRJFAPSA-N	528.428	3.883	0	40	KHAB	
O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl	3286724	OMWBVPQILZDLPQ-UHFFFAOYSA-N	558.465	3.548	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c(OC)c1	6924532	FUTPTULVIGXBQH-QHCPKHFHSA-N	555.632	3.818	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccccc4F)CC2)c2ccccc23)cc1	9152433	XINZAPHBXBIQNT-UHFFFAOYSA-N	502.575	3.884	0	40	KHAB	
COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2ccc(C(N)=O)cc2)cc1	9309293	CUGHCZLRUCEQHG-UHFFFAOYSA-N	503.584	3.993	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc(OC)c3OC)s2)cc1	11667545	BTZVQYUXOVUOKT-UHFFFAOYSA-N	502.574	3.715	0	40	KHAB	
COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)ccc1OCCC(C)C	12062813	AQHPAHVQQPAUIK-MHECFPHRSA-N	511.596	3.959	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccco1	12478192	TWVKMQKSTKSNFR-HSZRJFAPSA-N	506.563	3.841	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)o1	12482435	LRKMRVVEKMZXJZ-LXFBAYGMSA-N	515.614	3.749	0	40	KHAB	
CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	12856183	RMNWRBZETIXTCJ-ZDUSSCGKSA-N	511.884	3.580	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	13023545	QZPKWTFXJVGTPZ-RUZDIDTESA-N	500.559	3.634	0	40	KHAB	
Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1	20097759	XKPHIGGGQPIPFV-STQSFFJQSA-N	504.052	3.816	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	20235745	GGJSXBFRQDOQLQ-UHFFFAOYSA-N	509.628	3.556	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)Cc1nnnn1Cc1ccc(F)cc1)OCO3	57643376	ONUMVYCABGAGOA-UHFFFAOYSA-N	504.547	3.695	0	40	KHAB	
CC(C)[C@]1(O)N2CC[C@H](C[C@H](O)CC(=O)O)O[C@]2(c2ccc(F)cc2)[C@]2(c3ccccc3)O[C@]12C(=O)Nc1ccccc1	67664893	MVZMCOIMLLJPJD-IPEYSMSUSA-N	590.648	3.957	0	40	KHAB	in-vitro
O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)s1	98008017	WJXQLOAZWJHBJU-QGZVFWFLSA-N	526.478	3.929	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)cc1	101110110	XGQZEHCONMMZNW-ACIRYHQQSA-N	548.599	3.878	0	40	KHAB	
COC(=O)C1=C2[C@]3(O)C[C@@H]4C[C@@H]5[C@H]3CC[C@@H](C)N5[C@@]24[C@@H]2CCC[C@H](OC)[C@@H]2[C@@H]1OC(=O)c1ccccc1	104221983	YYRMLJPFAHKRJD-KTRAIUKHSA-N	507.627	3.503	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(I)c1OCc1ccccc1	214295857	DEGNYCGMBZPQFQ-DEDYPNTBSA-N	594.427	3.774	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cccc(Br)c3)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	215855923	SVWZZRSJSSNSNB-UHFFFAOYSA-N	606.564	3.794	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(=O)(=O)c2ccccc2)c1	216476261	DNUGHMZPPINWAN-UHFFFAOYSA-N	582.660	3.734	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1	222592809	VBEPINIWTLQPDG-SFHVURJKSA-N	548.036	3.846	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCc2cc(Br)ccc21	222634410	JMPBUTYUMNCDMZ-UHFFFAOYSA-N	515.429	3.938	0	40	KHAB	
Cc1cccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	223125889	NIOMKOSRFPVZAM-QFIPXVFZSA-N	501.693	3.916	0	40	KHAB	
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C(=O)NCCc3ccccc3)s2)cc1	223310077	YPYCFFOHMRUABQ-UHFFFAOYSA-N	521.624	3.872	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223667549	GZAZTPPUJOEFSE-QFIPXVFZSA-N	524.083	3.691	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	223990547	OQIOMMXJWHJMMC-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	225241005	REOKURFIGJLOGD-IBGZPJMESA-N	538.508	3.857	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225242396	FKAWIUULQQOLHP-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)Cc1ccccc1	226045587	ZADRIYAJPLTHMG-UHFFFAOYSA-N	551.694	3.888	0	40	KHAB	
CCN(CC(=O)NCCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1cc(C)ccc1OC	226056033	VMKCEXJIOVLWBC-UHFFFAOYSA-N	505.040	3.834	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260857033	GNPZZLUMOIODSZ-MUUNZHRXSA-N	584.714	3.612	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260962820	LHULZAKWTDGWMT-NLFFAJNJSA-N	533.691	3.582	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	261118014	YWPQZISDOKMTTO-LXFBAYGMSA-N	568.715	3.993	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	408629706	GOZXHCVVJSLIKK-UHFFFAOYSA-N	525.627	3.604	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	408909103	GABGIPAVWHFZKM-FXZFNGGHSA-N	574.680	3.939	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409104450	ZUIDPVSZLAMHPP-MGSPXPDISA-N	617.509	3.725	0	40	KHAB	
CCCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O	409229241	LZNHIDIBYZLMJR-GZTJUZNOSA-N	535.338	3.620	0	40	KHAB	
COc1cc(C(=S)N2CCN(C)CC2)cc(I)c1OCC(=O)Nc1ccc(C)c(C)c1	409247060	AYOQYNDNRGNYFJ-UHFFFAOYSA-N	553.466	3.857	0	40	KHAB	
Cc1ccccc1C(=O)N[C@H](C)c1nnc(SCC(=O)Nc2ccc(I)cc2)n1C	409349023	QIFWDTZIZVHOMQ-CQSZACIVSA-N	535.411	3.950	0	40	KHAB	
COc1ccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](CC(C)C)NC(=O)C2)cc1	643557039	UIJQGFLSAIWBPN-OAQYLSRUSA-N	516.038	3.924	0	40	KHAB	
Cc1ccc(C(=O)COC(=O)[C@@H](CCCCN2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)cc1C	8449904	SIGCCNLIDDQUSM-AICFDCERSA-N	588.701	3.630	0	40	KHAB	
Cc1coc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](C(=O)NCCC(=O)O)c4ccccc4)c(C)c3cc12	8876427	PZUZQYJXORKZLZ-XMMPIXPASA-N	504.539	3.845	0	40	KHAB	biogenic
CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1	8897312	KWDIREXTGOMECJ-UHFFFAOYSA-N	503.024	3.687	0	40	KHAB	
Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)s2)cc1	9364946	HVSROVZHPUCWAU-UHFFFAOYSA-N	517.658	3.614	0	40	KHAB	
COc1ccc(C2=N/C(=C\c3ccc(-c4ccc(S(=O)(=O)Nc5ncccn5)cc4)o3)C(=O)O2)cc1	12533270	NOFKSOUNVNEBIH-QNGOZBTKSA-N	502.508	3.891	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1	12711086	JLXQLZYVMZTNPO-HSZRJFAPSA-N	521.643	3.978	0	40	KHAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1cccc(Cl)c1	20801761	LCEDMGOFHKDXTL-UXHICEINSA-N	508.928	3.887	0	40	KHAB	
COc1ccccc1N1CCN(S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)CC1	26119839	FMIQLSLANOHHNH-UHFFFAOYSA-N	503.690	3.944	0	40	KHAB	
CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)CC1=O	38139407	UDITUFBIHYKING-MOPGFXCFSA-N	548.503	3.849	0	40	KHAB	
CCOc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)ccc1O	38145911	ICKQCMUYBHTDJS-YKGWIAGDSA-N	571.634	3.808	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3Cl)cc2)cc1	44902203	LTRBKOJMWOHTPT-UHFFFAOYSA-N	509.993	3.773	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1	59882374	BYCKVPYGXGHCMJ-UHFFFAOYSA-N	568.073	3.871	0	40	KHAB	
Cc1cccc(N2CCN(CCCNC(=O)CCc3nnc4n(CC(C)C)c(=O)c5ccccc5n34)C[C@@H]2C)c1	101533220	TUXXSMGMHNRNTQ-DEOSSOPVSA-N	543.716	3.658	0	40	KHAB	
COc1cc(-c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(OC)c2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O	102708776	CJSSMRCFEKDGAA-LSSBOVSFSA-N	536.584	3.994	0	40	KHAB	
O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1cccc(Cl)c1Cl	102972415	IFGMDVGIPBGTER-UHFFFAOYSA-N	534.487	3.805	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1	138830403	DKPDGXFAOUMQNV-QGZVFWFLSA-N	517.376	3.941	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	163642994	XJVAJDNEUKIOBG-PLQXQRLBSA-N	692.528	3.744	0	40	KHAB	
CCc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(=O)(=O)c1ccc(C)cc1	215976735	UFZJVSJTSSNJCL-UHFFFAOYSA-N	565.677	3.982	0	40	KHAB	
O=C(NCc1ccccn1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223152291	JPLLJEUJBZLMTB-JGCGQSQUSA-N	646.741	3.577	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223175571	ZEMRJCTYGJLBJE-HZPDHXFCSA-N	560.461	3.825	0	40	KHAB	
COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)cc1	223209342	LPHPLHAERLXOJM-LOSJGSFVSA-N	506.628	3.823	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223264668	JUOFNQVNGJHBTC-OAQYLSRUSA-N	528.458	3.515	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223355343	JZDJKISDJQEXJU-IBGZPJMESA-N	522.401	3.591	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O	223443220	MZOKKNZUXPLSHZ-AREMUKBSSA-N	515.585	3.978	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223960292	VXRXVFAAKHJAFC-INIZCTEOSA-N	570.495	3.964	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	224010692	RCGRDDKPCFTRQJ-VWLOTQADSA-N	517.692	3.747	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224026724	UBMSBGZZCGIDKN-AREMUKBSSA-N	547.718	3.974	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224046858	PMGVJLYRSYZYNQ-HSZRJFAPSA-N	552.535	3.981	0	40	KHAB	
O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224470043	WURMTHSCGQLSNL-UHFFFAOYSA-N	651.763	3.890	0	40	KHAB	
CN(C)S(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1)c1ccccc1F	225045046	NREYKBBIVVFWEA-UHFFFAOYSA-N	514.604	3.804	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225132015	GNPZZLUMOIODSZ-NDEPHWFRSA-N	584.714	3.612	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225148244	HVJBJCLYCJCCME-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	225425323	PZNMJSVNTIQXGD-NRFANRHFSA-N	571.671	3.818	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1	226018788	BCVDTSDSWATKSB-UHFFFAOYSA-N	554.065	3.867	0	40	KHAB	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	252516267	RCINICONZNJXQF-SJBOGKINSA-N	853.918	3.736	0	40	KHAB	
COC(=O)c1c(C)cc2c(c(C)c1=O)O[C@]1(C)CC[C@@H]3C(C)(C)OC(=O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H]1C2	257411691	DYUKFMAGTDRGEF-NROVAICFSA-N	500.588	3.834	0	40	KHAB	biogenic,in-vitro
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260911785	QOFACNGZQIJUMW-LJQANCHMSA-N	524.083	3.613	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	260999889	RLXNPGZKIYDMRM-OFNKIYASSA-N	505.656	3.931	0	40	KHAB	
CCc1ccc(N(CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)S(=O)(=O)c2ccccc2)cc1	408614871	IZZFBQFHSWPUCR-UHFFFAOYSA-N	510.568	3.656	0	40	KHAB	
COc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)c(OC)c1	408651558	NLMVZDUKFILMGD-FQEVSTJZSA-N	503.507	3.702	0	40	KHAB	
COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)cc2C1=O	408684063	JJKPBNZDXWNAEG-UHFFFAOYSA-N	523.767	3.839	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C(=O)N1CCC(C)CC1	408706424	RAXWSHSJRHFJAO-UHFFFAOYSA-N	535.688	3.543	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)c(Br)cc1O	408941678	KATMITGGUOTXEV-YBFHISRDSA-N	603.491	3.682	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)sc2c1CCCC2	409130418	HKNOBQJAJKAEKQ-UHFFFAOYSA-N	515.451	3.971	0	40	KHAB	
O=C(NCCC(=O)N1CCC2(CCCCc3ccccc3OC[C@@H]3CCCN3C2=O)CC1)c1cccnc1	643557470	NTWVYDHDKOGFII-VWLOTQADSA-N	518.658	3.607	0	40	KHAB	
C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)CCN3CCN(c4ccccn4)CC3)CC2)C(=O)N1	643561895	CDXRSNVLNIKCQL-RUZDIDTESA-N	533.717	3.513	0	40	KHAB	
Cc1cc2cc([C@H](c3nnnn3Cc3ccco3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1C	1381870	YYKQGYRSNLADBL-AREMUKBSSA-N	513.577	3.823	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(SC)cc1	2182219	RZPIPOUMOJPFJU-CVGPFBNFSA-N	510.637	3.537	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	7059848	CLNCKXSKXSSWNJ-XMMPIXPASA-N	547.612	3.672	0	40	KHAB	
COc1ccc([C@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)N2CCOCC2)cc1	12521324	MMTFGBHMUAWHAH-SANMLTNESA-N	527.618	3.747	0	40	KHAB	
COc1ccccc1CN(C(=O)c1csnn1)[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccco1	12872523	LFIRYXHPQVUXJZ-QHCPKHFHSA-N	506.540	3.569	0	40	KHAB	
COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1OC	20107969	AXCDYMUYYPQFBN-KRWDZBQOSA-N	501.432	3.869	0	40	KHAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc(Cl)cc1	20637169	AGZKYVZJUCJVEM-PMACEKPBSA-N	508.928	3.887	0	40	KHAB	
O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)N2CCN(c4ccccc4)CC2)cc1)OCO3)NC[C@@H]1CCCO1	29748821	NMAVEGHAMUIMNC-SANMLTNESA-N	641.750	3.523	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21	43746671	UXHFXBHPLBSSST-REUBFRLUSA-N	506.606	3.892	0	40	KHAB	biogenic
CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1)OCO2	100336767	QZWXORRJFLHKSF-KCWXNJEJSA-N	573.581	3.571	0	40	KHAB	
CC(C)(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100922870	BEBVCKBJFBLMJS-AFWONKAMSA-N	512.653	3.682	0	40	KHAB	
COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@H](CCSC)NC(=O)c1ccc(C(C)(C)C)cc1	103060098	TXJWQUQQBQLCST-KRWDZBQOSA-N	536.672	3.796	0	40	KHAB	
O=C(Cc1ccccc1)NN1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]4[C@@H]3[C@]3(Cl)C(Cl)=C(Cl)[C@]4(Cl)C3(Cl)Cl)[C@@H]2C1=O	104178505	UMULKYSESROUSY-TZLLHDLRSA-N	571.071	3.720	0	40	KHAB	
CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4c(F)c(F)c(OC)c(F)c4F)cc3)nn12	105309595	MZLOQCBZYKQHDP-UHFFFAOYSA-N	524.525	3.785	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1	111465167	YCQNCBSQPWDJRS-ZYSRDMNZSA-N	556.640	3.961	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1	205856728	MIYGCSPYCUQJKS-OEAKJJBVSA-N	523.611	3.988	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222582284	YELFFCQCNWSEDB-AUSIDOKSSA-N	552.535	3.980	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222587024	IOUKOVVCCSRAQN-AREMUKBSSA-N	583.682	3.529	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	222945345	VPBQZVJLPLSMSP-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222961744	CAGJROPEQWDJDA-FQEVSTJZSA-N	557.644	3.592	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222963381	QJLWNEKONNYTFG-FQEVSTJZSA-N	617.696	3.609	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223065829	HXCGVVXIJJKHSQ-SANMLTNESA-N	523.655	3.752	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223171518	RCRIQRPXNNWTBA-IAGOWNOFSA-N	542.471	3.686	0	40	KHAB	
COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)c1	223209675	PESQSMIMQYCVJV-DQEYMECFSA-N	506.628	3.823	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223806696	QIWLXYZWTJVNSE-QFIPXVFZSA-N	552.093	3.949	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224093479	QOXOEADXUSCTLP-JOCHJYFZSA-N	583.682	3.982	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224462191	VSFNRNHHBPNJTM-HXUWFJFHSA-N	536.428	3.981	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2	224694542	ZVFMXVODOWHNNV-NRFANRHFSA-N	543.686	3.746	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225205229	HKSUOOLNHJEACJ-QHCPKHFHSA-N	524.083	3.838	0	40	KHAB	
COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)ccc1NS(C)(=O)=O	225421199	FHNWBJAXWPSZRE-JWQCQUIFSA-N	534.667	3.884	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	225474299	CEDOIYOEFSZCKO-GOSISDBHSA-N	562.461	3.947	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1	226006532	PVDCMZDAKQKBCQ-UHFFFAOYSA-N	594.553	3.880	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(OC)c(C)c4)CC3)cc2)CC1	226080847	XMTLDPOEQCVSQB-UHFFFAOYSA-N	500.617	3.638	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1C	226085237	NRSQJSUVUHGRPG-UHFFFAOYSA-N	571.721	3.626	0	40	KHAB	
CCc1cccc2c1NC(=O)[C@@]21N[C@H](Cc2c[nH]c3ccccc23)[C@@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@@H]21	229670544	RHSPXIGVAZSTAE-ZQPSKXNCSA-N	547.615	3.856	0	40	KHAB	
CCCC[C@H](C)C(=O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O	253388241	CYKDMNNWBMLNSF-GEBCKKKGSA-N	587.751	3.863	0	40	KHAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCNc3ccnc4cc(Cl)ccc34)C2)cc1OC	260736868	JEOLDSWGQQOVGC-SFHVURJKSA-N	547.077	3.925	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260956350	VLGLULYULOEEDO-OAQYLSRUSA-N	535.682	3.960	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)c1ccc(F)cc1	261062756	OCDHSSZBBLDIEF-HHHXNRCGSA-N	568.715	3.993	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	261122045	ZKDUCFJQFVNYBC-RBUKOAKNSA-N	568.534	3.946	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408782760	JFIYRQDIBGPFIU-AFHVAHMMSA-N	559.413	3.625	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408809394	HAVPPLGDJUGFQY-JAORQVBISA-N	608.429	3.559	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)O)c(I)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408829769	OTJIGWIUWSACAR-ZVYKEMNCSA-N	744.345	3.779	0	40	KHAB	
COc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1ccc(Br)cc1	408919245	VFWROLNSYWALQX-VGOFMYFVSA-N	529.128	3.822	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(OC)c3O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409032707	MRYWXOHMEUDRHB-SEXPAEGTSA-N	664.518	3.913	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409033682	ORTFLURLQBGAHW-DLJDGCESSA-N	624.712	3.545	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Cl	409098742	JRCWOXJBNOFDRM-VCHYOVAHSA-N	506.342	3.775	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1	409136498	RLFVDJDCXPSLKL-REZTVBANSA-N	539.335	3.735	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	409159442	ZZLHORLNIGPLES-ZRXICNQRSA-N	671.747	3.711	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1	409259883	HAPWWUGFLWVNKG-UHFFFAOYSA-N	561.682	3.568	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@@H]1c1ccccc1OC	409274123	BOAOILKJHJVSFS-UQTDQPHJSA-N	521.639	3.636	0	40	KHAB	
Cc1nc(C)n(CC(=O)N2CCN(c3ccccn3)CCCN(C(=O)CC(C)C)c3ccccc3C2)n1	643554200	CKCWQMYUWXKHOU-UHFFFAOYSA-N	503.651	3.608	0	40	KHAB	
CN(CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C)C(=O)COc1ccccc1F	643559563	RXXMEYNVCGFWPI-DEOSSOPVSA-N	527.637	3.995	0	40	KHAB	
CCOC(=O)c1c(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C)C4)sc2c1CC[C@H](C)C2	1892761	GJSSLKUZNBKDKD-STQMWFEESA-N	500.646	3.980	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(C(C)(C)C)cc1	2059865	JDSMKIZORSYWDD-QQYUXEJHSA-N	529.662	3.833	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)CCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1	2975276	JPNACMFJMFLQIC-UHFFFAOYSA-N	501.008	3.879	0	40	KHAB	
COc1cc(OC)cc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2-c2ccccc2OC)c1	3632578	UOHOZVQPHJMCPK-UHFFFAOYSA-N	559.648	3.905	0	40	KHAB	
O=C([C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCN(C(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CCOCC1	4018429	OVFZWJDWUNQDFW-ZPGRZCPFSA-N	728.802	3.505	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	8424316	IVMRMSBEXRNQRV-GVMLUORFSA-N	574.611	3.774	0	40	KHAB	
Cc1c(C(=O)/N=c2\sn(-c3ccc(Cl)cc3)nc2C(=O)N2CCCC2)nnn1-c1ccc(F)cc1	8770667	JLPFWUKZQHMNEF-ROMGYVFFSA-N	511.970	3.593	0	40	KHAB	
COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)o2)c1	9412887	JDZYURBKWLPECS-HZPDHXFCSA-N	500.577	3.673	0	40	KHAB	
Cc1ccc(-c2coc3cc4oc(=O)c(CC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)c(C)c4cc23)cc1	11865446	SHLGPEJVYTVBFP-AREMUKBSSA-N	504.539	3.707	0	40	KHAB	biogenic
O=C(NCC(=O)N(c1ccc(F)c(Cl)c1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1ccco1	12485922	MQVSEDYQXLYFJH-NTKDMRAZSA-N	513.953	3.872	0	40	KHAB	
Cc1cc(C)c2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)sc2c1	17010437	RWKOOUWIBJFVBS-OAQYLSRUSA-N	530.716	3.921	0	40	KHAB	
O=C(CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O)NCCc1ccccc1	20642888	LTDWULSBSCYHMT-XMMPIXPASA-N	531.682	3.966	0	40	KHAB	
CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(=O)(=O)c1cccs1	26114066	XOYIJHBKEVMAEG-UHFFFAOYSA-N	505.643	3.610	0	40	KHAB	
C[C@@H](NC(=O)c1ccccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccccc1	38856017	SPMIPUQBXQMZFU-WAIKUNEKSA-N	514.003	3.997	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)CC1	59845024	WHHBYNFEBLPXLC-UHFFFAOYSA-N	533.956	3.855	0	40	KHAB	
COc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)o2)cc(OC)c1OC	97963812	WZVSAEPNUFTCIY-IYBDPMFKSA-N	530.603	3.681	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccc(Cn3c(SCC(=O)NC[C@H]4CCCO4)nc4cc5c(cc4c3=O)OCO5)cc2)cc1OC	150444688	MUCXEJWLZQNECO-XMMPIXPASA-N	660.749	3.551	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	222885739	YGSOBFUVVJUYTO-NRFANRHFSA-N	511.619	3.535	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223468134	ZMHAVORKPLDAAD-HHHXNRCGSA-N	539.673	3.985	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1	223765461	WEGVXFOLMRGOBT-MHZLTWQESA-N	506.599	3.867	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223950730	ZKFOHTORORSNCJ-MRXNPFEDSA-N	574.925	3.821	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	224053988	QRPJZTIZLPQJTJ-VWLOTQADSA-N	501.693	3.781	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225278563	DOEOESPCFQGUEJ-QFIPXVFZSA-N	509.619	3.845	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225580024	AXYCXIAQYDIZOH-RUZDIDTESA-N	528.074	3.801	0	40	KHAB	
NC(=O)Cc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	226019939	XWLZZAQZNVGUOL-UHFFFAOYSA-N	506.411	3.851	0	40	KHAB	
COc1ccc(CN2CCO[C@](COc3cc(C)c(Cl)c(C)c3)(CC(=O)N3CCC(O)CC3)C2)cc1O	257270412	MUCMFUUPVHYKPE-MUUNZHRXSA-N	533.065	3.694	0	40	KHAB	
CCCc1cc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)no1	257278173	OBDJICQSLJJKMW-JTSKRJEESA-N	520.424	3.548	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2	260811628	SUCYWWYFITYPCR-OAQYLSRUSA-N	543.686	3.746	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	260915996	GEKFETSFAZDVGW-LVXARBLLSA-N	547.718	3.972	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC	260947015	DVEYYZHXEBAVJT-GOSISDBHSA-N	552.093	3.599	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261017000	VNYMNTNOKWTKGI-IRXDYDNUSA-N	572.511	3.863	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	408603123	FJOAPTSRTDWFOA-UHFFFAOYSA-N	546.985	3.756	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C	408676458	OEMHCJWCTIKUHM-UHFFFAOYSA-N	532.546	3.756	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3cc(Cl)cc(Cl)c3O)c2=O)=N[C@H]1c1ccc2c(c1)OCO2	408733336	XPOIEWFFMIZZBV-FFMVHGEESA-N	533.389	3.648	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	408875099	CWYWJQVZSXXWOD-FNGUVFISSA-N	528.428	3.591	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc(C)cc1	409006982	LZKMLIGZDFDNCW-PNZYDNNZSA-N	572.595	3.763	0	40	KHAB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1Br	409207388	WANLGQCEPGGENG-FYJGNVAPSA-N	590.452	3.513	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)ccc1OCC(=O)N1CCOCC1	409339520	JKQYOVLRKRYQHM-HMAPJEAMSA-N	604.479	3.760	0	40	KHAB	
CCn1c(=O)n(CC)c2cc(C(=O)N3CCC4(CCCCNC(=O)c5ccccc5OC[C@@H](C)NC4=O)CC3)ccc21	643560736	FXTQRHLKMZVDAZ-JOCHJYFZSA-N	575.710	3.563	0	40	KHAB	
CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N/C(CO)=C(/[O])OC	1560404574	HWWOVFGENAUWQF-HNJBERQJSA-N	794.027	3.712	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)c2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc2)CC1	713881	LXDXAVNRVRJGOQ-UHFFFAOYSA-N	514.626	3.629	0	40	KHAB	
O=C(COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl)Nc1ccc(N2CCOCC2)cc1	2663812	KYMKYLVZWGHJAI-SANMLTNESA-N	534.012	3.926	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(Br)CCN(Br)S(=O)(=O)c2ccc(C)cc2)cc1	4293396	JUIODILKVFPBHA-UHFFFAOYSA-N	526.272	3.605	0	40	KHAB	biogenic
Cc1ccc(Cl)cc1N1CCN([C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1	6443681	LQJGWQCLBMYNHF-NVQXNPDNSA-N	534.064	3.875	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccco3)n2)cc1	7060830	JMMIRIMZJUGOEA-BKMJKUGQSA-N	565.030	3.660	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OS(=O)(=O)c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	8492343	CJVFUBDWGXPUHQ-FHMSYZJOSA-N	620.705	3.583	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc[n+]([O-])c3)ccc2C)cc1Br	12566314	DFRZZNMZRIUNLI-UHFFFAOYSA-N	506.378	3.843	0	40	KHAB	
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3cc(Cl)ccc3OC)C2=O)cc1	12568404	UKXTVRZCSYUSJA-UHFFFAOYSA-N	509.946	3.800	0	40	KHAB	
Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c(C)n1C[C@H]1COc2ccccc2O1	12600226	QIBYJYQJMMTSHC-SFHVURJKSA-N	519.522	3.981	0	40	KHAB	
CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc1	14356841	FNXSCWXVDMROMZ-UHFFFAOYSA-N	500.646	3.873	0	40	KHAB	
Cc1cc(C)c2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1	22869887	JJMYYSKGTLUVEE-SSEXGKCCSA-N	563.662	3.816	0	40	KHAB	
Cc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)cc1C	30754374	YDNZYOGTAJWGSO-UHFFFAOYSA-N	516.645	3.684	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCCC4)ccc3C)cc2)n1	59852824	RLPMOFGYPPOFHA-UHFFFAOYSA-N	543.671	3.711	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2C)c2ccc(F)cc2)cc1OC	60060272	KGSHIMDZLCCVNU-UHFFFAOYSA-N	538.601	3.849	0	40	KHAB	
COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCC(=O)N[C@@H](c3ccccc3)C(C)C)nc2c1	62564013	IWCDRNIUEAMHTK-GBXCKJPGSA-N	509.628	3.968	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3oc4ccccc4c32)cc1	97999357	WNNRRPQUEJXLON-UHFFFAOYSA-N	541.516	3.502	0	40	KHAB	
Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@H]45)[C@@H]32)cc1	100922595	OTAYLNSGWFNFGL-SKXRWJGOSA-N	512.653	3.863	0	40	KHAB	
CC12C(c3ccccc3)=C(c3ccccc3)C([C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]31)[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	102445501	YEWQGSQPRAETAP-KFXBCOHJSA-N	580.681	3.808	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\c3cnn(-c4ccccc4)c3nc3n2CCCCC3)cc1	103456905	KTICRNMALDXLKX-QCWLDUFUSA-N	518.643	3.720	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C)ccc3C)S(=O)(=O)N(C)C)cc2)cc1	113515481	GMPCQLVYZZMUFQ-UHFFFAOYSA-N	530.672	3.664	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2	222639322	QCJCCTZFQPNLML-UHFFFAOYSA-N	576.096	3.893	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	222750166	FNLZWCOURWPAEB-AWEZNQCLSA-N	520.866	3.885	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H](C)C(=O)NCC(C)C)cc1	222949742	HQAXLGGJDCTGDS-JOCHJYFZSA-N	529.703	3.602	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1	222952798	NIPAQZZZSNUTHC-HSZRJFAPSA-N	607.729	3.875	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223252684	UIUDGZXCCFMCGI-JOCHJYFZSA-N	509.619	3.761	0	40	KHAB	
CC(C)OCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223295999	OSJRBYQDJXNBIE-YTTGMZPUSA-N	623.772	3.788	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223357530	GXRYMIJUUAEGNO-MRXNPFEDSA-N	558.484	3.822	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	223809746	YIHLXJYVLRRSMK-IBGZPJMESA-N	506.068	3.891	0	40	KHAB	
C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)c1ccc(S(C)(=O)=O)cc1	223859328	FHAUPCBDUANJMG-MAUKXSAKSA-N	533.499	3.816	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223966744	ZMUODGMUXJWUAU-QHCPKHFHSA-N	615.534	3.790	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	224523284	FACVSDOESFKFJR-RUZDIDTESA-N	553.681	3.843	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224610484	IJQRGDBEELDDOE-LJQANCHMSA-N	514.475	3.745	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225181040	BUGFJMGJQZIVBQ-GOSISDBHSA-N	512.047	3.887	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225486235	YUNCTLOQACYFPJ-LJQANCHMSA-N	602.507	3.579	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260733604	KKTJUZATRPJLLS-LJQANCHMSA-N	538.508	3.774	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3CN3CCCCC3)Oc3ccccc32)cc1	260895010	HFXBMNZKKWAWKB-MUUNZHRXSA-N	535.666	3.954	0	40	KHAB	
CCOc1ccc(N(Cc2ccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc2)S(C)(=O)=O)cc1	260943090	TUHICVNTHPJQQV-LJQANCHMSA-N	530.668	3.946	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c2ccc(F)cc2)cc1	408615632	RKFASNJYKJMSNI-UHFFFAOYSA-N	544.557	3.632	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(I)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408806715	BJHTZBYRXAECDZ-YWFITGJYSA-N	548.377	3.542	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)cc3O)c(=O)n2[C@H]1c1ccccc1OC(C)C	408821840	KRXOVXXYSDZMCZ-KIHONOKQSA-N	620.465	3.601	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccc(Br)cc1	409000222	MYVQWZMXYPNUSR-QWSHFYNQSA-N	552.244	3.916	0	40	KHAB	
CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n21	409010203	BCFDQZCAQDNZMN-KZVLXBEFSA-N	601.519	3.985	0	40	KHAB	
CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n21	409011152	DVQURMRXFVIBIO-KZVLXBEFSA-N	571.493	3.976	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1cccs1	409016365	HKOVGTAZWHBVFM-XRZUWUMUSA-N	568.680	3.988	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035069	ISVKPWYVAVQKAG-XUJHGBKNSA-N	723.982	3.628	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4cccnc4)c3C)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409100282	UWJVZNUMDXCDOB-MIUGUJGPSA-N	585.730	3.923	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCSCc1ccccc1	409174219	TYSOXBSKCCOWRQ-UHFFFAOYSA-N	516.616	3.842	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1	409262164	FQDMOGUBEFBQSS-UHFFFAOYSA-N	575.709	3.877	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccc(F)cc4)c(Cl)c3)C2=O)o1	409398575	DODFRRSZPPJHCA-ODLFYWEKSA-N	527.892	3.969	0	40	KHAB	
COc1ccc(C)c(NC(=O)CN2CC[C@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)c1	2037879457	XKIMNJIFWCSLEF-ZFOGOZASSA-N	588.749	3.623	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(Br)cc1	2185146	SZGBQXBZAZKKGS-OLROSQPISA-N	533.831	3.920	0	40	KHAB	
CC(C)C[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCc1cc(=O)oc2cc(O)ccc12	3359317	XZNUAPROBQNHKG-IBGZPJMESA-N	513.490	3.954	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(=O)c4ccco4)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	8407112	RTTMIYJZOADHDQ-OWXSRONMSA-N	544.585	3.619	0	40	KHAB	
O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1	13579379	LKCDSBWSLXJCHM-HSZRJFAPSA-N	504.520	3.897	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSCc3c(F)cccc3Cl)C2)cc1	13679478	KWLGOGLAKXGTQI-INIZCTEOSA-N	501.045	3.938	0	40	KHAB	
O=C(Cc1ccccc1)N[C@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(O)CS[C@@H]12	21991799	HJINVAQLVZRFTL-HOFKKMOUSA-N	500.576	3.731	0	40	KHAB	
O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1cccc2ccccc12	59781973	QDEAHWIFZJRBBX-WJOKGBTCSA-N	575.713	3.903	0	40	KHAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)S(C)(=O)=O)c1	59886864	XJCYDNKNGQULSG-UHFFFAOYSA-N	557.572	3.920	0	40	KHAB	
CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1	97981538	KNGYLESLGQKGHL-UHFFFAOYSA-N	545.658	3.984	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)o1	100275955	ZXZMQZWMBSKTPR-VWLOTQADSA-N	548.575	3.794	0	40	KHAB	
CC(=O)c1ccc(N2CCN(C(=O)CCc3nnc4n(Cc5ccc(F)cc5)c(=O)c5ccccc5n34)CC2)cc1	101023855	HPAPSPAFDNMCHW-UHFFFAOYSA-N	552.610	3.716	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1	101389073	VXSPMTRZHHSUEC-GURVGDRESA-N	533.588	3.602	0	40	KHAB	
COc1ccc(-c2cc(C(=O)Nc3cc(-c4ccc(OC)c(OC)c4)nn3[C@@H]3CCS(=O)(=O)C3)no2)cc1	102436100	JPONNLCPRQFFQW-GOSISDBHSA-N	538.582	3.843	0	40	KHAB	
C[C@H](C(=O)Oc1ccc([C@@H]2C3=C(O)c4ccccc4C3=Nc3nc(O)n(C)c(=O)c32)cc1)N1C(=O)c2ccccc2C1=O	102650987	ZZFXJINZKHLXFC-IVZQSRNASA-N	574.549	3.625	0	40	KHAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	103661881	HLBDEIQKPVIENA-YKRPGVLCSA-N	602.976	3.575	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2cc(Cl)ccc2OC)cc1OC	113933571	RICMQEDZMTWWET-UHFFFAOYSA-N	604.081	3.672	0	40	KHAB	
O=C(CCN1C(=O)c2ccccc2C1=O)Nc1c(I)cc(I)c(C(=O)O)c1I	150422929	MTJZYTJJOUBQCR-UHFFFAOYSA-N	716.007	3.823	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(I)c3O)c(=O)n2[C@@H]1c1cccc(OC)c1	150492770	RERYIYGAFPSCGM-ACEGTKJHSA-N	655.308	3.880	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222437547	RGGYURSSSCHNKB-SFHVURJKSA-N	513.582	3.723	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1	222965098	GYLTUBFLMDMCGX-QHCPKHFHSA-N	623.772	3.862	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223146192	KVQLMFJASXLIPB-HHHXNRCGSA-N	521.683	3.846	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223177810	YNJWDKATBUYAFZ-XMMPIXPASA-N	572.083	3.860	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223346175	RTAOTQBBWIFVKY-LJQANCHMSA-N	550.892	3.975	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223498030	RQAICFOOSWZSCL-QHCPKHFHSA-N	595.718	3.995	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224609281	TUFBLGAVUFTYDD-DEOSSOPVSA-N	501.693	3.957	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224625415	ONLUTVMHMJMXQH-QHCPKHFHSA-N	508.084	3.849	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224932949	FMSPTHGPBBUTOR-KRWDZBQOSA-N	529.490	3.550	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	225022020	JCWGJRQHVUBIAP-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225174149	PVTOBGBHBPQPRR-QFIPXVFZSA-N	538.508	3.857	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	225196303	IIDUMBHIOYQAMN-JOCHJYFZSA-N	553.681	3.679	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	225487116	BMYLIKWDCKSACJ-KRWDZBQOSA-N	538.508	3.676	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225674972	VBPHZZMXOHBLQI-QHCPKHFHSA-N	567.708	3.982	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225733882	ZOUUHZHWLGEVLU-HHHXNRCGSA-N	521.683	3.865	0	40	KHAB	
COc1ccc(-c2csc(NC(=O)CN3CC[C@@]4(CCCN4CCc4ccccc4)[C@@H](O)C3)n2)cc1	257309821	UCNHUXYESMITFJ-LSYYVWMOSA-N	506.672	3.901	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260826218	YPKCUHMDWDGATG-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	260978400	NSEOWUXFDLOLED-YADHBBJMSA-N	517.692	3.616	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	261010344	UDSAESOTAHDHNX-XXBNENTESA-N	508.084	3.991	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc(C(=O)OC)c1	408606260	HYDQZWKHICOCCI-UHFFFAOYSA-N	540.594	3.719	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)sc2c1CCC2	408623014	XIGMFKYAZZEEST-UHFFFAOYSA-N	500.598	3.866	0	40	KHAB	
COc1cc(OC)cc(-c2nc(S/C(=C\c3cc(Br)c(N4CCOCC4)o3)C(=O)O)n[nH]2)c1	408633106	LOZPBBSJVUIVCR-BOPFTXTBSA-N	537.392	3.899	0	40	KHAB	
O=C(CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O)Nc1cccc(O)c1	408673565	SYVFSNSJAJRPGD-ZQFKLAOWSA-N	503.352	3.730	0	40	KHAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O	408681466	FHKBXCSKQYEHCW-QGZVFWFLSA-N	515.360	3.582	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408840596	HEHWBDFGRKOTCE-OXRZLYTFSA-N	568.957	3.717	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408934407	COOWYWSEVHFWBK-NQDYMZAQSA-N	645.528	3.820	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(O)c(OC)c4)c(=O)n32)cc1	409085847	OPCNOWKCJQJJFH-OCEWKHMESA-N	527.602	3.597	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O	409234988	AGIZDHASLYJZFS-FYJGNVAPSA-N	656.433	3.857	0	40	KHAB	
Cc1cc(I)cc(C)c1NC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1C	409346481	OJXHRTUIAULLHC-UHFFFAOYSA-N	553.401	3.836	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Cl)c1OC(C)=O	409398732	GBZRUIPGNSNPMI-QPEQYQDCSA-N	541.738	3.899	0	40	KHAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)N(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1C	575426717	YVFGKPFXQHJRQZ-RNPORBBMSA-N	726.851	3.947	0	40	KHAB	
O=C(CCc1ccccc1Cl)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643577863	GZVIBAYTSCYQFT-RRPNLBNLSA-N	558.119	3.618	0	40	KHAB	
Cc1ccc(C(C)C)cc1OCCNC(=O)[C@@H]1CCC(=O)N[C@@H](CC(C)C)C(=O)N(C)CCOc2ccccc2C(=O)N1	643580819	VXKMYKLROPPPDO-SVBPBHIXSA-N	594.753	3.574	0	40	KHAB	
COc1cc(NC(=O)C[C@@H](c2ccc(OC)c(OC)c2OC)c2c(O)oc(C)cc2=O)cc(OC)c1OC	888089164	MGWYNXMKLDQZHW-KRWDZBQOSA-N	529.542	3.866	0	40	KHAB	
O=CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2C=CCOc2ccccc2CN(Cc2ccccc2OC(F)(F)F)CC3=O)CC1	958317859	UGGDGJYQTUYSLZ-DQEYMECFSA-N	614.665	3.691	0	40	KHAB	
COc1cccc(-c2ccc3c(c2)OCCC2(CCN(Cc4ccc(F)c(F)c4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1	1548889061	FSJKWSDOZVVYEA-YWEHKCAJSA-N	627.710	3.698	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1OC	906155	OOGONOJKTCOVRK-DFHRPNOPSA-N	535.645	3.646	0	40	KHAB	
COc1ccc(Nc2nc(N3CCN(S(=O)(=O)c4ccccc4)CC3)nc3ccccc23)c(OC)c1	1088514	VUKXBGLLGFEJIR-UHFFFAOYSA-N	505.600	3.902	0	40	KHAB	
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C	4017041	RNWLPMXLRWTEFT-RACKDBBVSA-N	739.911	3.687	0	40	KHAB	
CCOC(=O)c1cc(O)cc(=O)n1[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	4964067	FVWZLJLVMJAHEZ-FAPGNOQXSA-N	627.602	3.936	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@H](C(=O)NC(C)(C)C)c3ccncc3)n2)cc1	6279917	LCZXGSOFTUSGSJ-DEOSSOPVSA-N	501.566	3.872	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2)cc1	6601568	GTYRSNNWXSUBQD-HSZRJFAPSA-N	537.642	3.678	0	40	KHAB	
CCOC(=O)c1cc(NC(=O)c2ccc(C(=O)OC)cc2)cc(NC(=O)c2ccc(C(=O)OC)cc2)c1	8435188	UEICMDMGPQCKJF-UHFFFAOYSA-N	504.495	3.941	0	40	KHAB	
Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1S(=O)(=O)N1CCCCC1	12561137	SRWFRVQTDKSWNN-UHFFFAOYSA-N	505.662	3.597	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)c1	20060887	HLUURAIQIOSGDR-UHFFFAOYSA-N	505.593	3.648	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)c(Br)c(C)c3)cc2)n1	20106305	LRSIFNQFLCXAIE-UHFFFAOYSA-N	505.394	3.983	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1	22346722	IMHCQMBMNTWGBR-LJQANCHMSA-N	516.641	3.562	0	40	KHAB	
O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(CCCN1CCOCC1)C(=O)c1ccc(CN2CCOCC2)o1	28393527	FEERXCVFQAXCNL-GDLZYMKVSA-N	570.706	3.606	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1	59928384	UQCRZFRDUFIPRD-UHFFFAOYSA-N	542.610	3.783	0	40	KHAB	
O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1)c1cccc(S(=O)(=O)N2CCOCC2)c1	97979258	XKRMMINWOYXSMS-MODSABBTSA-N	579.631	3.874	0	40	KHAB	
COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2C)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1	97981666	VTFUTDJKJJOHSA-DRGJWEBESA-N	552.697	3.758	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c5c(cccc35)C(=O)N4CC)cc2)CC1	97985333	QJJVGQXSYBQRGJ-UHFFFAOYSA-N	536.610	3.535	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	100096049	XOLURHPOAMDNTO-UHFFFAOYSA-N	531.631	3.829	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1C(F)(F)F	100294649	XNIMOGBGWWNINP-CRWBKICASA-N	581.613	3.992	0	40	KHAB	
COC(=O)c1sc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)c(C(=O)OC)c1C	103064850	YZFJZEODVSNFAB-UHFFFAOYSA-N	574.633	3.843	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC	105497440	MHSLWOKAFRIFLZ-YOGOOIESSA-N	593.883	3.937	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCCOC(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	108447478	DAWRLKNRIOIVCW-MBSDFSHPSA-N	555.672	3.595	0	40	KHAB	biogenic
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222699979	UOQGPHVMEICQIK-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223169845	YETSYLJJSHUEBI-AREMUKBSSA-N	547.677	3.696	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223390726	WCTUPMJQFZHWOE-VWLOTQADSA-N	586.110	3.653	0	40	KHAB	
CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccccc1)c1ccccc1)S(C)(=O)=O	223400716	LAOPKHQKGVAILX-RUZDIDTESA-N	514.047	3.618	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223416373	SSTVQQVSEIGKIO-INIZCTEOSA-N	540.469	3.862	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223718575	CILPABDTIKWVOY-VWLOTQADSA-N	517.692	3.883	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223905173	QABOGCCUEIKWJW-MRXNPFEDSA-N	574.925	3.821	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224615001	JUWRPOFIOBEBIQ-AREMUKBSSA-N	567.708	3.885	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224714030	CRLSBKSKLAQADO-QGZVFWFLSA-N	554.482	3.830	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224937489	HJYXGEJHKQTCMI-AREMUKBSSA-N	547.718	3.830	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225364515	AGSLKCJEKRLFIZ-IAGOWNOFSA-N	528.046	3.586	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	225461298	BPWBVECPIMMDDO-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	225481527	QNWXVVPPKQAWLD-ZDUSSCGKSA-N	551.290	3.685	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@H]3[C@H]2Sc2[nH]c(=O)sc2[C@H]3c2ccc(O)cc2)cc1	248126844	HUWXDLTXHKPPLB-XLXGLBAESA-N	506.605	3.829	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1Cl	260749113	SVTVZBAGSFGPMV-DWACAAAGSA-N	598.121	3.902	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260787428	MJZAWOFPJQYNQN-LJQANCHMSA-N	508.084	3.789	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	260865889	AIPHCBFSMSDFSP-MBSDFSHPSA-N	568.534	3.946	0	40	KHAB	
COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1OC	408588907	DBBLILYORQUONO-FQEVSTJZSA-N	519.417	3.995	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1	408589454	FROKKNHJCNDKEZ-UHFFFAOYSA-N	531.984	3.871	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O	408687357	UQECREZWFVIFAI-OGAWVLMISA-N	506.602	3.785	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408773205	PYCJZVYUHDJZJI-JAORQVBISA-N	608.429	3.646	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1)S(C)(=O)=O	408926861	RPSOCKNLJDRQJB-UHFFFAOYSA-N	531.656	3.826	0	40	KHAB	
CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n21	408969503	OYBZYMXGLXXVJE-KZVLXBEFSA-N	554.690	3.554	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409081433	OEXXMWLDVNRECN-SEXPAEGTSA-N	603.491	3.595	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1	409411434	WPYZJEHEDFNRDS-UHFFFAOYSA-N	514.431	3.798	0	40	KHAB	
COc1ccc(CCOc2ccc([C@@H](CC(N)=O)c3oc(CN4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)cc(=O)c3O)cc2OC)cc1	524730979	FJDQHIZURKYUKL-FKIGELJASA-N	641.721	3.772	0	40	KHAB	biogenic
O=C1c2ccccc2C(=O)N1CC(=O)N(CCc1c[nH]c2ccccc12)C1(C(=O)NCc2cccnc2)CCCC1	575443906	VOKDFUJQZBFCML-UHFFFAOYSA-N	549.631	3.859	0	40	KHAB	
CN(CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C)C(=O)Cn1ccc(C(F)(F)F)n1	643559530	PFFWNGRVKVOGHC-NRFANRHFSA-N	551.610	3.693	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1Cc1ccc(F)cc1)C1CCCCC1)OCCO3	1373946	JYRAWIUPOMPVIS-UHFFFAOYSA-N	504.566	3.808	0	40	KHAB	
COc1cccc(N2CCN([C@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3Cc3ccco3)CC2)c1	1381928	CMOKZGPITLBOJR-HHHXNRCGSA-N	525.613	3.693	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@@H]1c1ccc(SC)cc1	2156921	RIUJPXNAPVQPIW-VVOOWDFBSA-N	508.621	3.557	0	40	KHAB	
COc1cc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc(OC)c1OC	3266995	OPGGPDUQBRYMET-UHFFFAOYSA-N	521.595	3.548	0	40	KHAB	
COc1ccc(CN(C(=O)c2cccc(-n3cnnn3)c2)[C@@H](C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1	6074389	XLHBKBAUHMNXHG-HHHXNRCGSA-N	588.665	3.995	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@@H](C(=O)NC(C)(C)C)c3ccc(O)cc3)n2)o1	12477640	VWUOHICSVFIOGD-HSZRJFAPSA-N	506.538	3.775	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)cc2)cc1	12481477	YWHGJFYJHZDQDV-SVEHJYQDSA-N	527.625	3.814	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1cccs1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21	12482858	GZRVYGQTNMZHCI-HFZDXXHNSA-N	503.628	3.601	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Br)cc3)c(=O)n2[C@H]1c1cccs1	15228245	WXHTVEXPJWOEDT-QMJOVRGKSA-N	504.431	3.644	0	40	KHAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccc(OC)cc1	22860794	MEIUOIVLDZPICB-SXOMAYOGSA-N	526.637	3.809	0	40	KHAB	
COC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2S(=O)(=O)N1CC(=O)Nc1cccc(OC)c1	32984946	OIUKNAMFSFHXTM-UHFFFAOYSA-N	512.971	3.924	0	40	KHAB	
COc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3cccc(SC)c3)c2=O)cc1OC	35396812	INRDFSRGHKJMEC-UHFFFAOYSA-N	502.614	3.676	0	40	KHAB	
O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1ccc2nsnc2c1	57314171	XRSAHEHKULRLEK-UHFFFAOYSA-N	520.615	3.920	0	40	KHAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2CCc2ccccc2)CC1	57613753	YZCWXLSWZUKNRU-AREMUKBSSA-N	530.629	3.521	0	40	KHAB	
CCOC(=O)C1CCN([C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2CCc2ccccc2)CC1	57615735	LYIQKHWZHSSLGV-SANMLTNESA-N	514.630	3.739	0	40	KHAB	
O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1cccc2ccccc12	59781969	QDEAHWIFZJRBBX-HKBQPEDESA-N	575.713	3.903	0	40	KHAB	
CCOC(=O)C1=C(CNc2ccc(I)cc2)NC(=O)N[C@H]1c1ccc(OC)cc1	66089587	VCPKSVNIHCMZJG-IBGZPJMESA-N	507.328	3.583	0	40	KHAB	
COc1ccc(NC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)cc1OC	69350975	FZWUVKFDTOFNJF-UHFFFAOYSA-N	501.518	3.820	0	40	KHAB	
CCCOc1ccc(Cl)cc1[C@@H]1C(C(=O)OC)=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n21	100298675	GJJSAWVJGOVVBC-QCHPHUCNSA-N	543.041	3.868	0	40	KHAB	
COc1ccc(OC)c([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C2CCCC2)c1	100329507	ZVVABQZJEKCONC-VWLOTQADSA-N	538.624	3.924	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100431972	OLLJBESIBJWEEF-MCWVFINWSA-N	563.720	3.605	0	40	KHAB	
CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1OC	101100489	BUTNEOLYHLKWEV-CNSVBDKNSA-N	543.439	3.578	0	40	KHAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	103139001	CSVKAVAWUPGRJI-UHFFFAOYSA-N	558.635	3.755	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)[C@H](C)CC)CC1	108451369	QEZSASJEJKJCHL-MOXKEGGMSA-N	638.762	3.990	0	40	KHAB	biogenic
COc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	223751412	OJSYLGVROLIFIN-NRFANRHFSA-N	515.676	3.718	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223948855	PNRFVCXVVLHXBN-CYBMUJFWSA-N	522.401	3.591	0	40	KHAB	
Cc1ccc(OCCNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1C	224003840	DRANDERMMMAMMG-UHFFFAOYSA-N	507.656	3.619	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1	224354509	VGLBYMYSGNBQFE-NDEPHWFRSA-N	508.640	3.863	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccc(Cl)c2Cl)cc1	224470116	BBQFROLQBNKJOE-UHFFFAOYSA-N	642.583	3.713	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224644581	OXRHPZNQISYIFG-QHCPKHFHSA-N	517.692	3.658	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)N(C)C)c1	224726072	DUHOMQGLHQFENE-FQEVSTJZSA-N	567.550	3.621	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224941763	HGOJSNTXKWAHON-IBGZPJMESA-N	627.545	3.932	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225114564	PKHKDFNPXOVOPI-NRFANRHFSA-N	524.083	3.757	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	225463982	LZBWAFVANLOXNW-INIZCTEOSA-N	500.448	3.701	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225603859	YGLBLAGWGJRZRQ-AUSIDOKSSA-N	566.120	3.989	0	40	KHAB	
Cc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccco1)N1[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3[C@H](c3ccco3)N21	226658216	VXXFJWBXGWIEAH-ZEABQCPUSA-N	562.582	3.934	0	40	KHAB	
CC(C)CCCC[C@H](CC(=O)N[C@H](CO)C(=O)O)OC(=O)C[C@@H](CCC(C)C)OC(=O)C[C@H](O)CCC(C)C	252515707	MWZPHNZNPKKSEI-ZGFBMJKBSA-N	559.741	3.992	0	40	KHAB	biogenic,in-vitro
Cc1ccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260926845	VJNCJWJSKSKAMA-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1Cl	408561209	RHWUEBOIYBZDQF-UHFFFAOYSA-N	504.948	3.573	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	408677316	BPAHHPHFLWKXTL-UHFFFAOYSA-N	558.097	3.834	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	408826335	GGTRQQKUKUGURO-RSCAPRFBSA-N	577.442	3.577	0	40	KHAB	
CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2cc(Br)cc(I)c2O)C1=O	409011338	HGFZRRUHLFPQBU-SYFUPATCSA-N	526.146	3.747	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OC)cc4OC)c(=O)n32)cc1	409083836	VUWSZMLPATZMQV-QTTRZTASSA-N	541.629	3.900	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C3\C(=O)N(C)c4ccccc43)c2=O)=N1	409116254	MCKVURKGNNTSRJ-QQYUXEJHSA-N	541.032	3.874	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)Nc2cccc(Cl)c2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409380807	AREVTZNTTTXPNJ-FCHUYYIVSA-N	527.913	3.832	0	40	KHAB	
CC(=O)NC1CCN(C(=O)C[C@]2(COc3cc(C)c(Cl)c(C)c3)CN(Cc3ccccn3)CCO2)CC1	585283275	FAZPSGJVIVNMNN-MUUNZHRXSA-N	529.081	3.519	0	40	KHAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(-c3ccccc3)cc2)CC(=O)N[C@H](CC(C)C)C1=O	643578983	MGKAPLWHYWWFGM-XZWHSSHBSA-N	614.743	3.809	0	40	KHAB	
Cc1cccc2c1N(C(=O)COc1ccccc1)CCCN(C(C)C)CCN(C(=O)c1cncnc1)C2	643588727	HTXQDFIOFLAGNN-UHFFFAOYSA-N	501.631	3.954	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	669776	CUDLWNCARKFNOQ-LMSRTUJASA-N	552.649	3.613	0	40	KHAB	
COc1cc(NC(=O)C2CC2)c(OC)cc1NC(=O)CCC(=O)NC1CCN(Cc2ccccc2)CC1	881815	XLZIIBHSDCHLLR-UHFFFAOYSA-N	508.619	3.552	0	40	KHAB	
O=C(O)CCN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O	938094	IWERPELSLCZVSE-UHFFFAOYSA-N	534.780	3.807	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(N5CCOCC5)cc4c3=O)cc2)cc1OC	2976097	XBZAYGQOSAFLFM-UHFFFAOYSA-N	560.676	3.934	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1	6462177	FSDSUCBIWKLVKY-FQEVSTJZSA-N	513.595	3.665	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1cccc(OC)c1	12285318	WXXBOFFMKKWYIR-YVVITCHPSA-N	500.576	3.846	0	40	KHAB	
Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1	12480234	VYXDVVHYPRUKBX-AMGIVPHBSA-N	501.562	3.949	0	40	KHAB	
Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc12	20083410	AHZIBBYMVACAGM-AREMUKBSSA-N	529.645	3.522	0	40	KHAB	
CCCCNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3OC)N2C1=O	20642715	XSAMOWJRLPQXFL-HXUWFJFHSA-N	507.616	3.722	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccc(Cl)cc2)cc1	59981119	HRMICVPVKPDPLU-KRWDZBQOSA-N	537.059	3.825	0	40	KHAB	
Cc1coc2cc3oc(=O)c(CCC(=O)NCCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc12	70705052	GGWQAJCAPKPOAS-DEOSSOPVSA-N	543.576	3.888	0	40	KHAB	biogenic
COCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12	70705174	MTUGQORYAVRRCM-YCVJPRETSA-N	536.632	3.518	0	40	KHAB	biogenic
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	101592543	ZNUNINODJIXIFE-NHICWYPXSA-N	554.990	3.914	0	40	KHAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccccc3OC)c2)cc1	103012700	BKWNHWFBFWVHJI-UHFFFAOYSA-N	547.655	3.510	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1	103024399	TUVGSPQLNSIBQL-LHLOQNFPSA-N	576.700	3.664	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4ccncc4)n3-c3ccccc3C)CC2)cc1	103082693	FSEBYQMFTKGZCZ-UHFFFAOYSA-N	548.694	3.571	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	105500445	GWQOIWKWFHUBNS-QFDNUGPTSA-N	542.613	3.885	0	40	KHAB	
COc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)S(C)(=O)=O)cc1Cl	139686086	QKSNOSGPGPZRSH-UHFFFAOYSA-N	582.104	3.741	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222650555	KOCNVXGIEFGJGR-INIZCTEOSA-N	500.448	3.540	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222723836	BBXWIJDJGPSRRD-INIZCTEOSA-N	500.448	3.557	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222830660	QNSMNBXHUMWNLF-HHHXNRCGSA-N	595.718	3.994	0	40	KHAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2O1	222887436	DIMNSGYOVIIKQT-HHHXNRCGSA-N	533.650	3.514	0	40	KHAB	
CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223368562	KCNRVQVZEBAYGW-NDEPHWFRSA-N	586.110	3.646	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223660114	QRJPFZNJJLUQKS-DEOSSOPVSA-N	546.734	3.647	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223921158	QLPZJFKZQMRSOH-OAHLLOKOSA-N	538.453	3.614	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224106509	JXGBUSRKWKZBHM-QFIPXVFZSA-N	517.692	3.821	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224348238	GSDZSWSUQFAMOO-QFIPXVFZSA-N	552.093	3.601	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	225579527	GHMJCBAONJFZIK-HHHXNRCGSA-N	521.683	3.764	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225603999	GUPQORLLDPUZOC-WZONZLPQSA-N	541.089	3.814	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cc4noc(C(C)C)n4)cc3)CC2)c1	226046708	DEKRMWJSKKOROQ-UHFFFAOYSA-N	528.631	3.840	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)c2ccccc2O1	226051170	LHNCKKJGZQMEGO-DEOSSOPVSA-N	545.013	3.507	0	40	KHAB	
COc1ccc(N(CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)S(=O)(=O)c2cc(C)ccc2OC)cc1	226056826	NKHKHOXYGWLNLP-UHFFFAOYSA-N	567.693	3.901	0	40	KHAB	
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2O1	226072868	RGSCIYIYPBMPAO-HHHXNRCGSA-N	568.095	3.894	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)Cc1ccc(Cl)c(Cl)c1	260752146	XNDZVNOLDUQKFC-RUZDIDTESA-N	576.502	3.908	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261063720	OFQBORVBCGKCBC-CUNXSJBXSA-N	595.718	3.745	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	261094506	URFGEUFBEGHJBN-GOSISDBHSA-N	538.508	3.856	0	40	KHAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(Cl)c1	408636146	LWUMKCBYUAWKLR-UHFFFAOYSA-N	501.310	3.954	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1I	408826103	KQFFLYYJZNPRFC-MLJBDGAYSA-N	646.503	3.653	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408985504	KUZIQLGVBDETBU-VVOOWDFBSA-N	650.491	3.524	0	40	KHAB	
CCCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cccc1OC	409017637	SPIVEHSUGOWIGF-INZJWMLVSA-N	596.702	3.630	0	40	KHAB	
CCOc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(C)cc2)cc1	409024745	GUXJMIHVLOMROR-UHFFFAOYSA-N	551.665	3.662	0	40	KHAB	
COc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1	409075627	SMMKXBDUZBUCAP-UHFFFAOYSA-N	691.582	3.860	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409154905	HSZMUBWDSHCYJP-BHXZKHSPSA-N	644.149	3.827	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@H]1c1ccc(Cl)cc1	409159950	CSYSWYMJAAQACX-MYXKAAJQSA-N	549.096	3.882	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2ccc(I)cc2)C1=O)Nc1ccc2c(c1)OCO2	409274336	VZYICWJSCHHTPJ-APSNUPSMSA-N	508.293	3.695	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)Nc2ccccc2Cl)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409375172	GRVHYDWYXIRAGB-FCHUYYIVSA-N	527.913	3.832	0	40	KHAB	
CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21	409386719	FXAGIRBAEQZMRG-ORDRXGECSA-N	558.704	3.629	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Cl)c1O[C@@H](C)C(=O)O	409399508	JLTKIUSSWDCNHW-BNDQCTAISA-N	571.764	3.826	0	40	KHAB	
O=C1N[C@H]2CCN(C(=O)c3cccc(F)c3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037885068	VZJBLBNEEBPNCP-FXVJXKIMSA-N	533.644	3.647	0	40	KHAB	
CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCCn3ccnc3)Cc3ccccc31)N2Cc1cccnc1	2037942823	GDKGULQLNXYQJP-SXOMAYOGSA-N	500.647	3.877	0	40	KHAB	
COc1cc2cc(CN(C3CCCCC3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2cc1OC	918671	HHSQUDURQJRULN-UHFFFAOYSA-N	514.600	3.840	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)ccc(C)c2[nH]c1=O	1375615	VIAMXCREPUDSFD-QFIPXVFZSA-N	532.601	3.577	0	40	KHAB	
Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)c3cc4c(cc3c2=O)OCO4)cc1C	2690144	SJFHCMAGQKIZEI-UHFFFAOYSA-N	512.518	3.988	0	40	KHAB	
COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2nc3c(s2)CCCC3)cc1OC	3644596	IQBZVLAMIUGQQN-FQEVSTJZSA-N	513.641	3.793	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4cccnc4)c3C)c(=O)n2[C@H]1c1cccs1	8443025	BYVNGJMHRPJMCV-RQLGBQGVSA-N	504.637	3.662	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	8451462	QZRRGANWCNOZGB-XJAMQDAASA-N	607.468	3.586	0	40	KHAB	
CCN(CCCNC(=O)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1)c1ccccc1	9529945	CRQWXIBZKSRTPM-SFTDATJTSA-N	507.081	3.667	0	40	KHAB	
C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)OCC(=O)Nc3nnc(-c4ccccc4)o3)ccc2Cl)C1	12542493	LUBRHZDJWDMWLC-HNNXBMFYSA-N	518.979	3.606	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1	13064424	WHPVSYJLEHUPCT-GMAHTHKFSA-N	508.623	3.751	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCc3ccc(Cl)cc3Cl)CC2)c1	13117186	NFWFFEFNCKTYDZ-UHFFFAOYSA-N	512.459	3.540	0	40	KHAB	
C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)c1ccccc1	16044560	QAJHXNGUCGCHOU-URXFXBBRSA-N	513.594	3.751	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@H]1c1ccccc1OC	59433127	ZPSKAEOKWGXPSJ-XXMKCSCWSA-N	506.624	3.842	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4cccnc4)c3C)c(=O)n2[C@H]1c1ccc(F)cc1	59600494	ACVOPXVTBWOKGJ-ZDGAQAAHSA-N	516.598	3.740	0	40	KHAB	
O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	59837836	MLIRKDLBDDYQIU-UHFFFAOYSA-N	626.584	3.564	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C)c1	59838284	HPHQZHPQTHZVQV-MHZLTWQESA-N	569.749	3.602	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2-c2ccc(F)cc2)cc1	97985069	IJSCCKNAPNJVAO-UHFFFAOYSA-N	624.720	3.860	0	40	KHAB	
COC[C@@H](C)NC(=O)Cn1cc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)cn1	98042709	CBOKFEUGJAGTLX-KBRIMQKVSA-N	539.946	3.797	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	100099349	JEVUITCIGINDNY-UHFFFAOYSA-N	540.107	3.944	0	40	KHAB	
Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(CC(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2	100294552	XXLBUGJVWCUGNT-UHFFFAOYSA-N	541.674	3.655	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](c2ccc(C)o2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1	100324783	VOCKRSWJXKWLRK-QFIPXVFZSA-N	537.573	3.578	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2OC)cc1	100335398	ORPUTOJWEFQLFX-RNWIMVQKSA-N	543.624	3.908	0	40	KHAB	
CCOc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)ccc1O	100336201	XEGCSRGTAVNGLM-SKCUWOTOSA-N	547.587	3.744	0	40	KHAB	
COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Br)c3)[nH]c2=O)cc1Cl	101273300	HMGDZFONCBIXOJ-UHFFFAOYSA-N	544.836	3.758	0	40	KHAB	
Cc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccco1)N1[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3[C@H](c3ccco3)N21	101537779	VXXFJWBXGWIEAH-HKVPEBPQSA-N	562.582	3.934	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222582124	OGFDODMEGCAGDI-AUSIDOKSSA-N	508.084	3.871	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222632941	FOBMQABKEXJYIU-VWLOTQADSA-N	605.530	3.587	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222797453	KUFKHHRZLQUZFV-SFHVURJKSA-N	524.083	3.837	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O	222843587	BYVJGWCXYPVCOV-DEOSSOPVSA-N	547.718	3.972	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223255003	GOHKLKXTQKXCKS-LJQANCHMSA-N	520.866	3.966	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223311220	XENRACPIOZRHNC-INIZCTEOSA-N	558.484	3.822	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223598938	YYJNNHCMSQAQKU-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223733270	RKKXHSRTNCLWDE-XMMPIXPASA-N	545.702	3.646	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223774314	SSDJIEPIAWBECI-NDEPHWFRSA-N	609.745	3.789	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224579586	LSZWLRSECMZSCF-HSZRJFAPSA-N	554.109	3.847	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	224627718	TUYCOQXCABPCHY-RUZDIDTESA-N	501.693	3.781	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224862191	UWYPDVYMVDEPPN-RUZDIDTESA-N	586.110	3.999	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224922867	WAMXDLXKXGWQDY-HSZRJFAPSA-N	554.109	3.703	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	225013163	GJTJVRBETDERIE-QFIPXVFZSA-N	583.707	3.851	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225412747	QXUIQNYGYREGRN-LEWJYISDSA-N	525.671	3.801	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)c2ccccc2)cc1OC	225584294	HDGYXJFSYYFNFR-NRFANRHFSA-N	571.671	3.980	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)cc1	225675048	CMIBFEKLJJUFCT-NRFANRHFSA-N	541.645	3.972	0	40	KHAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@H]54)[C@H]23)cc1	248183956	GEHJVOMEKRTKNA-QYQPGFNSSA-N	528.652	3.563	0	40	KHAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c2ccccc2O1	260749550	WBMVVECHQKRKTL-HFZDXXHNSA-N	598.519	3.960	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	260769170	WPTURXFUKYUTBJ-RUZDIDTESA-N	602.551	4.000	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@H]3COc4ccccc4O3)Oc3ccc(C(C)(C)C)cc32)cc1	260892994	FUVQAAXULILEHI-KDYSTLNUSA-N	552.649	3.905	0	40	KHAB	
COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)cc1	408672380	WFMLDGYCCSZDEV-CQSZACIVSA-N	523.767	3.732	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)cc1	408685845	LYEUEGKUTGDDRJ-UODBTFMRSA-N	518.566	3.997	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc(Cl)c1Cl	408687305	OSCDLUCKGRIVEE-RLAAWKOZSA-N	513.377	3.894	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408837186	ZSSLTSHWTIYZFW-QCHPHUCNSA-N	555.450	3.795	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	408925617	SCWJLNWUMHQTLS-LYFUXTGPSA-N	593.883	3.937	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2cccc(C)c2C)cc1	409117491	OVVWSTCQAPRESB-UHFFFAOYSA-N	515.657	3.842	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	409167750	JONJAEYJTHJFGU-JQUKDRCKSA-N	697.810	3.971	0	40	KHAB	
COc1cc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc(OC)c1OC	933652	NSRCFFHGZCPYRD-UHFFFAOYSA-N	560.694	3.888	0	40	KHAB	
Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(C)c3cc2c1-c1ccccc1	2118915	FPTXNBWQENGVEZ-NRFANRHFSA-N	519.554	3.692	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC)cc1	8712142	NPPAZZNPUNFTNL-GJFKPFFXSA-N	501.608	3.987	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CCCC2)c2c[nH]c3ccccc23)c1N	12467811	QHCVECWHZWWWHT-QFIPXVFZSA-N	520.590	3.892	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1	12716505	VHNSKHWLWNCBTB-RUZDIDTESA-N	518.574	3.672	0	40	KHAB	
CSCC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCC1	12888934	VVZPZNFNYYKYFX-KYPHJKQUSA-N	516.667	3.935	0	40	KHAB	biogenic
CCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccc(NS(C)(=O)=O)cc4)o3)sc2c1	13496165	HGKCZGHURDLSES-UHFFFAOYSA-N	505.603	3.847	0	40	KHAB	
Cc1c(C)c2c(c(C)c1OS(=O)(=O)O)CC[C@@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2	13883235	MTCJRDKAPLOLHD-DVECYGJZSA-N	521.613	3.850	0	40	KHAB	in-vitro
COc1ccc([C@H](CNC(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)ccc2C)N2CCOCC2)cc1	33026126	NEHVUHZXAHHLRK-MHZLTWQESA-N	523.655	3.916	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	60028592	KWGZTPMMIRAPNZ-UHFFFAOYSA-N	550.058	3.555	0	40	KHAB	
COc1cc2c(=O)n(Cc3ccc(C(=O)N4CCCC4)cc3)c(=O)n(Cc3ccccc3C)c2cc1OC	64449303	IRYDADDOQHUBQN-UHFFFAOYSA-N	513.594	3.821	0	40	KHAB	
C=Cc1ccc(Cn2nc3n(Cc4ccccc4)c(=O)c4ccc(C(=O)NCC(C)C)cc4n3c2=O)cc1	64588051	ODBPVKYULHRGSJ-UHFFFAOYSA-N	507.594	3.936	0	40	KHAB	
CCOc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)o2)cc(OCC)c1OCC	97963841	OMLLLARVANVWGJ-HDICACEKSA-N	574.656	3.983	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C(=O)OC(C)C)CC[C@@H](C)C4)CC2)cc1C	97981519	CRPNUMQQROJAAY-GOSISDBHSA-N	547.743	4.000	0	40	KHAB	
O=S(=O)(c1ccc(OC[C@@H](O)CN2CCCCCC2)cc1)c1ccc(OC[C@@H](O)CN2CCCCCC2)cc1	97998443	HDBJJWZSDLMCGS-UIOOFZCWSA-N	560.757	3.751	0	40	KHAB	
COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]32)cc1	98045998	YAPLCPJIZWPFGF-STXQHDJLSA-N	540.555	3.814	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	100354993	UTBUAKLJUUJXAT-WJOKGBTCSA-N	577.689	3.956	0	40	KHAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(OC(F)F)cc2OC(F)F)c(=O)n1CC(=O)Nc1cccc(Cl)c1C	102924403	HVUCQZFMUVHVEH-ONGKPCRUSA-N	588.963	3.886	0	40	KHAB	
CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1	103060532	WJPKLHPRQPCODE-UHFFFAOYSA-N	551.687	3.694	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	111495599	AFECPOBLSSYWBX-LWUPDDLQSA-N	520.607	3.511	0	40	KHAB	
O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	215992876	ARLZKUNRXCQCHU-UHFFFAOYSA-N	540.598	3.856	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C(F)(F)F)ccc3Cl)S(C)(=O)=O)cc2)n1	216009655	LBAZALHHXYMEIQ-UHFFFAOYSA-N	577.994	3.663	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)cc2)n1	216009715	WSDGXRVBZCHIPP-UHFFFAOYSA-N	543.671	3.630	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223259610	AFCCTVCAADAVRO-HHHXNRCGSA-N	521.683	3.700	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223436378	IRYXJUGPPCIMMN-VWLOTQADSA-N	547.599	3.646	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	223509877	FVHRKWBTWXWRQZ-QFIPXVFZSA-N	547.718	3.974	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223563065	NMCIAMIUSFWXGS-AREMUKBSSA-N	602.551	4.000	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223986593	BAUMOAXSMQKJIR-QFIPXVFZSA-N	613.733	3.860	0	40	KHAB	
CC(C)Sc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)s1	224120431	SRQKEEOBGGDHPP-UHFFFAOYSA-N	519.512	3.982	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224479926	PMEJUJBKUFSWED-IBGZPJMESA-N	539.645	3.709	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1	224950507	ZLEKXPCDYFCSTB-MHZLTWQESA-N	539.673	3.919	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224963829	JYJJWBNELLOVKH-IBGZPJMESA-N	566.120	3.989	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc4c(c3)sc(=O)n4C)Oc3cc(C)ccc32)cc1	225055174	PJLVSPHLODVBIG-QFIPXVFZSA-N	525.608	3.512	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2c(Cl)cccc2Cl)cc1OC	225145986	QNJYUDRUWUHFTR-UHFFFAOYSA-N	507.461	3.681	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225223270	QFIKNFIEQBMXJM-IAGOWNOFSA-N	528.046	3.586	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225519400	LQRLIHWALAJVER-MHZLTWQESA-N	537.682	3.628	0	40	KHAB	
CCc1cc(Br)cc(CC)c1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1C	226053590	JSDKIOFRZHGUGR-UHFFFAOYSA-N	525.465	3.921	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1	260894609	RUWWPBCIOBLWBD-MUUNZHRXSA-N	550.725	3.773	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260941461	OTBZWMSXIHNSNK-LJQANCHMSA-N	568.534	3.722	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	260990338	PULDFUANNMYPDO-RDPSFJRHSA-N	505.656	3.931	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	261052120	MEKRWUNJPKJFPA-MOPGFXCFSA-N	538.508	3.856	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	261098921	VOMGEQYDESLCGW-MSOLQXFVSA-N	556.498	3.995	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(C)cc3)S(C)(=O)=O)cc2)cc1	408549012	VQCVBCKCUNGZTJ-LJQANCHMSA-N	501.630	3.897	0	40	KHAB	
COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)cc2Br)cc2cc(Br)ccc21	408577735	JDTPSMYJXFZISJ-UHFFFAOYSA-N	566.250	3.950	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	408630245	QDLAXRSTTOQSQK-UHFFFAOYSA-N	513.591	3.734	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1ccc(Cl)c(Cl)c1	408662095	XBJUCBVFNKVPIP-NSHDSACASA-N	519.168	3.975	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	408919949	FREKMFCSKZXRSO-LMSRTUJASA-N	561.660	3.799	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccccc4Br)c(=O)n32)cc1OCC	408935827	NZVXNXJJTRFIAJ-YRUATGHUSA-N	543.439	3.578	0	40	KHAB	
COC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Br	409013883	OCUYOTFPBGLAOV-LZYBPNLTSA-N	542.155	3.995	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(Cl)ccc4O)c(=O)n32)cc1	409036845	WKUWDWDBZRTZBR-FJWZAKCXSA-N	513.015	3.945	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409077056	CWMZYHJJLNIBGR-OUQXZNHLSA-N	629.270	3.767	0	40	KHAB	
O=C(Cn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c2ccccc21)NC[C@H]1CCCO1	409122928	CMFLNPUDJJYCEL-BRTCBXNNSA-N	536.585	3.751	0	40	KHAB	
COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCCC1	409159809	VANVOPBCOBKNHR-RBXKPUFLSA-N	610.132	3.850	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409168770	SLPAZGUTBBXYTM-UHFFFAOYSA-N	585.679	3.941	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC	409274234	NYEHEPXVWXDKND-MTJSOVHGSA-N	545.013	3.912	0	40	KHAB	
Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)c(C)c1	409374288	LLQBSKRFBGVTRC-HYARGMPZSA-N	523.611	3.524	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(I)c(OC)c(OC)c3)C2=O)o1	409391075	ZTGSHCQCCGJLLK-OVCLIPMQSA-N	529.308	3.925	0	40	KHAB	
CCn1c(N2CCC[C@H](C(=O)N3CCN(C)CCCN(C(C)=O)c4ccccc4C3)C2)nc2ccccc21	643554027	IXYQSULZNBXCQG-VWLOTQADSA-N	516.690	3.990	0	40	KHAB	
CC(=O)N1CCCN(CC(C)C)CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)Cc2ccccc21	643561510	PXBFCTDCXRREPV-MUUNZHRXSA-N	558.720	3.722	0	40	KHAB	
Cc1ccc(NC(=O)CN2CC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)cc1F	1615124071	CUWTYMQKVXFCGC-IGBKUBFESA-N	576.713	3.754	0	40	KHAB	
O=C(NCCc1ccccc1)c1ccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)cc1	2976088	IWWXOOCQOJWJLG-UHFFFAOYSA-N	500.624	3.916	0	40	KHAB	
CSCC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCc1cccs1	4260520	MBDBESLTJMNRQI-FJPMOXAOSA-N	523.746	3.628	0	40	KHAB	biogenic,in-vitro
CC(=O)OC[C@H]1O[C@@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	8417092	GVUYKDYEPJVYJM-LWTDTLIESA-N	651.115	3.962	0	40	KHAB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C/c3ccc(O)c(OCC)c3)c(=O)n21	8452467	HGNWDHGIMRCNPW-OWXSRONMSA-N	522.623	3.691	0	40	KHAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)N[C@H](C)c1ccccc1	10041154	ITVPXMVSJJVWGA-QIXNEVBVSA-N	509.632	3.614	0	40	KHAB	
CCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cn2)cc1Br	16692141	XZOVLSJBAYRQBH-UHFFFAOYSA-N	506.163	3.974	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	16692961	HSOTVSXZSJPABE-QKSFETHESA-N	522.623	3.604	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(Cc4ccccc4)CC3)cc2c1	19941369	NXQGUJRNOSXVGT-MUUNZHRXSA-N	523.616	3.918	0	40	KHAB	
COc1ccc(N([C@@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)S(C)(=O)=O)cc1	20028456	YLGXJUMJKCBCJV-QFIPXVFZSA-N	507.656	3.784	0	40	KHAB	
O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CCC2)NCCN1C(=O)CSC1=O	32636456	PRRCFCRAWGVKDS-DTQAZKPQSA-N	505.552	3.673	0	40	KHAB	
COc1ccc(C)cc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccc(F)cc4)sc3n2)CC1	35447135	YQBQWZHFGOGOHE-UHFFFAOYSA-N	508.579	3.624	0	40	KHAB	
CCn1cc(C(=O)N(CC(C)C)CC(C)C)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1	67337250	LRUUDPLKXQOROV-UHFFFAOYSA-N	510.104	3.822	0	40	KHAB	
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)CC1	70700152	ZYJGREQLAAYALA-SVBPBHIXSA-N	580.701	3.808	0	40	KHAB	biogenic
COc1cc2nc(CN(Cc3ccc(C)cc3)Cc3nc4cc(OC)c(OC)cc4c(=O)[nH]3)[nH]c(=O)c2cc1OC	96021717	IGNTVPQHRMOISL-UHFFFAOYSA-N	557.607	3.705	0	40	KHAB	
CC1(C)[C@H](C(=O)OC[C@H](O)CN2CCN(C/C=C\c3ccccc3)CC2)CC[C@@]1(C)C(=O)OC[C@H](O)CN1CCN(C/C=C\c2ccccc2)CC1	97966506	IQISTGJVJKTXQY-GWKTVURPSA-N	716.964	3.899	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)CC1	97986797	MTJDXIALBOEZEK-UHFFFAOYSA-N	540.599	3.522	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1OC	100308921	RPUNOEPPNGELGJ-QHCPKHFHSA-N	537.642	3.678	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(OC)cc3)c2)c1	102994877	KXNPUBZNODAZNO-UHFFFAOYSA-N	547.655	3.787	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)sc2c1CCCC2	103115397	OYBHVVMQONKMDM-RSJDLPBQSA-N	547.674	3.811	0	40	KHAB	
CC[C@@H](SC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	113481028	QEMKDNUFNSFHHO-XQBPLPMBSA-N	537.711	3.501	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C1=O)N1CCOCC1	214655564	YIRDBSLEXOQUPD-DEDYPNTBSA-N	517.401	3.923	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(=O)(=O)c2ccccc2)cc1OC	215901359	MPTSMJFFGGDCQS-UHFFFAOYSA-N	582.660	3.734	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222701935	PTGRDCDWRJOIHW-CYBMUJFWSA-N	536.865	3.585	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	222802686	ZPQFWNGLDHOOID-LJQANCHMSA-N	621.497	3.658	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	223023704	FKHPWBDSTZHECG-SFHVURJKSA-N	538.508	3.892	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223203941	DVFRAOGDNZHVRP-HSZRJFAPSA-N	527.618	3.583	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223297515	BAZPXAZPCWPYED-QFIPXVFZSA-N	509.619	3.761	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223351097	ULOIERGPELPCKU-OAQYLSRUSA-N	541.089	3.814	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223424309	KIPAAROXVRPEPU-HHHXNRCGSA-N	555.672	3.767	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	223461850	JQXYKZSSPNJRPR-JOCHJYFZSA-N	517.692	3.883	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	223471247	YTKFIBLXYDBRHU-SANMLTNESA-N	567.708	3.803	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	223803656	IEOKFDDWBLYWJR-IBGZPJMESA-N	506.068	3.891	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224256538	YATVPXRDWRHBFV-IBGZPJMESA-N	524.083	3.613	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224340027	GCGASBLFHVRPIG-HSZRJFAPSA-N	566.120	3.989	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224421445	DARUHEXXYARCNM-NRFANRHFSA-N	529.490	3.550	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224684994	KMHRECNMFSAJEG-INIZCTEOSA-N	544.899	3.810	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224962413	NQLRAWSHNLPCPW-NRFANRHFSA-N	515.676	3.636	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225256706	LKPXXDAFTKRCMK-SFHVURJKSA-N	564.502	3.707	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225356144	DKLRUTULJHAUCJ-LLGFUMIMSA-N	508.446	3.968	0	40	KHAB	
COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)ccc1NS(C)(=O)=O	225416361	RFORSHFIJULSHO-ZEQRLZLVSA-N	520.640	3.825	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	225485660	VYXJWKOQBQZKNC-SFHVURJKSA-N	592.487	3.955	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	225637418	NJAGBFBNCNZWNR-MRXNPFEDSA-N	500.448	3.701	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3cc([N+](=O)[O-])ccc3OCc3ccc(F)cc3)c3sc(=O)[nH]c3S[C@H]12	245241532	IAPBVDXSXREIHB-ULZASAIZSA-N	611.629	3.621	0	40	KHAB	
Cc1n[nH]c(C)c1CCC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1	257301867	SAGRELCIERAUDN-AREMUKBSSA-N	503.043	3.549	0	40	KHAB	
CC(C)c1cc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)on1	257320162	VVPHQQNUCGVFFJ-AVRDEDQJSA-N	533.467	3.634	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	260949333	JQFQWVUXVPKNDE-SFTDATJTSA-N	517.692	3.917	0	40	KHAB	
COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2C)cc2cc(Cl)ccc21	408583384	ZOWIMUWMDGAERN-UHFFFAOYSA-N	521.799	3.841	0	40	KHAB	
COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1O	408919966	FVDFLVBBFPMEAV-QCHPHUCNSA-N	510.637	3.623	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408936702	IISIMKSGMJIHRZ-QTQKINJDSA-N	615.104	3.799	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4OC)c(=O)n32)c(OC)c1	408975612	BGFZTLLQPQGHEO-ZGOFBEGVSA-N	541.629	3.900	0	40	KHAB	
COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(OC)c(O)cc1Br	409060862	YSWBJRIMORUXPE-CHHVJCJISA-N	511.781	3.964	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccccc4OC)c(=O)n32)cc1	409082682	SIVPKNKYAHSTNA-ASSGYOTOSA-N	511.603	3.891	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC	409350641	SEAFKUUTAVTAOP-BKUYFWCQSA-N	514.556	3.711	0	40	KHAB	
CN(C(=O)OC(C)(C)C)[C@H]1CC2(CCN(Cc3ccc(OCCCN4CCCC4=O)cc3)CC2)OC[C@]1(C)O	585270137	GTERCCZHMLHHIF-SVEHJYQDSA-N	545.721	3.819	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cnc(C4CC4)nc3)CCO2)C1=O	643555556	BDNBIYMRRAVING-LJAQVGFWSA-N	506.647	3.999	0	40	KHAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)NCCc1ccc2c(c1)OCCCO2	643558790	RJFPXEZUVFBXCO-UHFFFAOYSA-N	535.685	3.510	0	40	KHAB	
O=C1N[C@@H]2CCN(C(=O)CCc3ccccc3)C[C@@H]2CC=CCC2(CCOCC2)C(=O)N[C@H]1Cc1ccccc1	1615123384	MFZUKZKHKXSMJY-NHKHRBQYSA-N	543.708	3.827	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(C)nc4sc5c(c34)CCCC5)CC2)cc1	1094937	FURWVFQFFJSWRN-UHFFFAOYSA-N	516.714	3.812	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1ccccc1OC	1806667	RTLCOTTVJUQUDY-GJFKPFFXSA-N	544.585	3.765	0	40	KHAB	
CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(OCCC(C)C)c(OC)c4)sc3nc2=O)cc1	2452056	KUKNERNYVSDDHC-UQQQWYQISA-N	521.639	3.872	0	40	KHAB	
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	4164588	CIWBQSYVNNPZIQ-IDGVAHAXSA-N	504.595	3.818	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	12481166	HGOOHPUTSQHNQT-YIXXDRMTSA-N	519.552	3.775	0	40	KHAB	
Cc1ccccc1[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	12483733	ZWDPVPMBJPOTDR-FIPFOOKPSA-N	515.589	3.944	0	40	KHAB	
CC[C@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)CNCCCn1ccnc1	12558553	XPIBPADBURGDKU-RXFWQSSRSA-N	505.619	3.538	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCc2ccccc2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1	13028422	JQSLWZPTNVVWRJ-SVEHJYQDSA-N	527.625	3.895	0	40	KHAB	
COc1ccc(CCN(Cc2cc3cc(C)ccc3[nH]c2=O)Cc2nnnn2Cc2ccco2)cc1OC	20109445	IICADBFTKQURPC-UHFFFAOYSA-N	514.586	3.726	0	40	KHAB	
COc1ccc(CCNc2nc3nnnn3c3sc4c(c23)CCN(Cc2ccccc2)C4)cc1OC	20533310	SYDIROUTXKJNDO-UHFFFAOYSA-N	501.616	3.964	0	40	KHAB	
COc1ccc(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2cccc(C)c2)c(OC)c1	41124382	CSCWGDYAIZWULS-UHFFFAOYSA-N	507.572	3.847	0	40	KHAB	
CCn1cc(C(=O)Nc2cc(F)cc(F)c2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338294	SPDMZVMLCZIYJB-UHFFFAOYSA-N	503.575	3.561	0	40	KHAB	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	95546566	HWYBGIDROCYPOE-UDXSKONJSA-N	764.950	3.613	0	40	KHAB	biogenic,in-vitro
O=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	97980343	MUSDFJITWROBKZ-XHPQRKPJSA-N	594.690	3.803	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1	101109337	MKLPAYLHDZRLPE-XZSHTLEFSA-N	534.572	3.569	0	40	KHAB	
CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@H]2O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	102425433	ZOBUOKPWCAUBFK-LCTZGXPDSA-N	638.607	3.873	0	40	KHAB	
Cc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)N2CCc3ccccc32)c(C)c1	102443319	QRUIBRLSGKJTHJ-UHFFFAOYSA-N	604.758	3.746	0	40	KHAB	
C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)c2C1	103087751	RKAYRFZBDLOGOX-KRWDZBQOSA-N	558.056	3.829	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(I)c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1	150497208	GTLPWLDUPFROCV-ACEGTKJHSA-N	702.308	3.722	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1	222420592	AGAPIWMEFGPCLB-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222678603	HFQCEFOKWUJDIJ-AWEZNQCLSA-N	536.428	3.981	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)NCCSc1nc(-c2ccccc2)n[nH]1	222824698	UDPHFMIZXHLJLW-UHFFFAOYSA-N	536.079	3.587	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222941016	NZJMAUUZMKVPCJ-HSZRJFAPSA-N	517.692	3.616	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	223067107	OHCLLHYSUBDLRI-RUZDIDTESA-N	511.619	3.883	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223170744	IHTUZXWHFBUOFV-ZWKOTPCHSA-N	554.507	3.556	0	40	KHAB	
CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1	223284598	MOEHOKWMPJDTDN-LJQANCHMSA-N	537.436	3.711	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223349527	UKSJBNNBXODVEU-IBGZPJMESA-N	612.317	3.917	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223645602	CIYHEGXALXLGOF-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1	225241011	KDILZCPOJLEVPH-UHFFFAOYSA-N	564.498	3.929	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225264972	XGHSTPLNOVZNDE-OAQYLSRUSA-N	528.046	3.587	0	40	KHAB	
Cc1cc(OCC2(CC(=O)N3CCN(C)CC3)CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1Cl	257219688	DHRQMPATMGJRSG-UHFFFAOYSA-N	534.122	3.804	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260778691	IMFVWONQEGAFHM-OAQYLSRUSA-N	515.676	3.636	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NC[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	260796032	QUZAWPKZPUILPA-IBGZPJMESA-N	528.627	3.836	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260806514	RZXDVPQPNWGWOW-OAQYLSRUSA-N	517.692	3.882	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	408615339	PCVTXEBOCVWJDD-UHFFFAOYSA-N	606.097	3.966	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1	408622496	QRYADLLFJFGTGI-UHFFFAOYSA-N	512.584	3.628	0	40	KHAB	
Cc1ccc(C(=O)COC(=O)[C@@H](CC(N)=O)N2C(=O)[C@@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1	408648128	CHAFEBYJJXVEIR-OWSZJQEPSA-N	591.447	3.558	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1	408677166	AQGFPGBBMKQUNR-MRXNPFEDSA-N	523.633	3.727	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1	408687817	PKENIKJGGAXZOP-VWLOTQADSA-N	528.561	3.889	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408764881	AIPWHNLCORJWKF-GBLIIGSVSA-N	631.501	3.512	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409030128	CCZXINVWNRJKPM-CDFDVJQDSA-N	679.531	3.519	0	40	KHAB	
CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	409362680	SGJZZJWZFDYJIP-JLHYYAGUSA-N	514.007	3.798	0	40	KHAB	
CC(C)c1ccc(NC(=O)CN2CCC[C@@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)cc1	2037879652	JNQPDGOWQNPHPH-PMERELPUSA-N	518.658	3.716	0	40	KHAB	
CCc1nccn1CCCOc1ccc(CN2CCOC[C@](O)(COc3cc(F)cc(F)c3)C2)cc1OC	2037949758	NRURKDNRRSBVBT-NDEPHWFRSA-N	531.600	3.844	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4c(C)[nH]c5ccccc45)c(=O)n32)cc1	680380	QBSQMOGYCJZKSP-CBYYHRJHSA-N	501.608	3.985	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	1836520	AUPQFJCKCAGEQR-LWUPDDLQSA-N	522.623	3.603	0	40	KHAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)CC2)c1C	2643952	RSEXZGOCMDHPAU-UHFFFAOYSA-N	547.724	3.929	0	40	KHAB	
O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)Nc1ncc(Br)cc1Br	2746366	SMUXQYOTKXHLCW-UHFFFAOYSA-N	526.210	3.717	0	40	KHAB	
CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N12)C(=O)N1CCOCC1	2964347	JRMMQMHKFABTKQ-GOTSBHOMSA-N	501.612	3.740	0	40	KHAB	
C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl	3248084	IUUKCJFYQGXKLG-HXUWFJFHSA-N	554.068	3.986	0	40	KHAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(OC)cc2)cc1	6822181	JNTKPCDJUACVJC-OAQYLSRUSA-N	509.632	3.698	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)c(OC)c2)cc1	7059128	YDULDNCIYACIAL-VWLOTQADSA-N	575.647	3.555	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@@H]1c1ccccc1OC	8399890	NYIWPUYLSSMYCX-KZIRBZLESA-N	519.442	3.631	0	40	KHAB	
CS(=O)(=O)n1nc(NCc2ccc(Br)cc2)nc1NCc1ccc(Br)cc1	9847117	JLUKCPCQKXPWHM-UHFFFAOYSA-N	515.231	3.835	0	40	KHAB	
Cc1ccc([C@H](C(=O)NCc2ccc(F)cc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)o1	12467388	OPXXSOMEDLJEHR-JOCHJYFZSA-N	521.574	3.878	0	40	KHAB	
O=C(NC(=S)Nc1ccc(Br)cc1C(=O)O)c1ccccc1I	16449294	HVKXBRIFBKCSKF-UHFFFAOYSA-N	505.131	3.879	0	40	KHAB	
CC[C@@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C	67903312	UQCSETXJXJTMKO-NLABLYSUSA-N	653.858	3.543	0	40	KHAB	biogenic,in-vitro
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(Br)cc3s2)cc1	97961183	KJYWBVLZYOWLSU-UHFFFAOYSA-N	528.450	3.595	0	40	KHAB	
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1	97981542	TWCLLUCGDOVSLE-UHFFFAOYSA-N	531.631	3.676	0	40	KHAB	
COc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(c2ccc(N4CC5=C(C4=O)[C@@H](c4ccc(OC)cc4)NC(=O)N5C)cc2)C3)cc1	98048343	JXIJWFFGDGRABG-RNPORBBMSA-N	620.666	3.698	0	40	KHAB	
CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)cc1	100399208	URWDOMIRPKGNRM-FZICYQJWSA-N	512.562	3.601	0	40	KHAB	
CCOC(=O)[C@@H]1C(c2ccc(Cl)cc2Cl)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	101460227	DLDWYWNGRFUJDX-NKPGLDSYSA-N	542.256	3.541	0	40	KHAB	
COc1c2c(cc(CCN(C)C)c1C(c1c(O)n(C(C)C)c(=S)[nH]c1=O)c1c(O)n(C(C)C)c(=S)[nH]c1=O)OCO2	101547713	DZBUCLXCFJCZKW-UHFFFAOYSA-N	605.739	3.720	0	40	KHAB	
CC1=C(C(=O)N2CCOCC2)[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)NC(=S)N1	102296674	HTTOEVKEVNQVHN-QHCPKHFHSA-N	538.471	3.953	0	40	KHAB	
COCc1nn2c(ncc3c(=O)n(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc32)c1-c1ccc(Cl)cc1	102354422	PGSQIGOZVGZTRR-UHFFFAOYSA-N	549.971	3.921	0	40	KHAB	
COc1ccc(CCn2c(SCC(=O)NCCc3ccccc3)nc3ccc(N4CCOCC4)cc3c2=O)cc1OC	102756349	DIGDSHKIKSQXLN-UHFFFAOYSA-N	588.730	3.944	0	40	KHAB	
CCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)Nc2cc(S(=O)(=O)N3CCOCC3)ccc21	103005458	MZJCRYIEZOSKDX-NRFANRHFSA-N	554.591	3.682	0	40	KHAB	
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)Nc1ccc(F)cc1	103080057	MRPBNMLJGSVPPC-UHFFFAOYSA-N	549.983	3.925	0	40	KHAB	
CC1(C)O[C@@H]2[C@H](COC(=O)c3ccccc3)O[C@H](n3cnc4/c(=N\C(=O)c5ccccc5)n(C(=O)c5ccccc5)cnc43)[C@@H]2O1	104063360	MYUKPIBDMWQDNO-QRWZOJIBSA-N	619.634	3.937	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(OC)ccc4OC)c(=O)n32)c1	111468416	WNKIGMORMUEDEA-CMISJSSVSA-N	541.629	3.900	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1	222591207	UVSXJVPUCJFQRG-SFHVURJKSA-N	562.461	3.947	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222650885	DOECXCVWHIWCAF-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)Nc1ccc(CC(=O)N2CCCC2)cc1	222829059	PIVBTKFPOBPVSW-UHFFFAOYSA-N	520.051	3.743	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223106945	DUFXHNVKGQALGM-VWLOTQADSA-N	619.525	3.833	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223179781	ZHOBDCXZRJSADF-HHHXNRCGSA-N	537.657	3.585	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223939622	VKWSVQWBRHHGDB-KRWDZBQOSA-N	514.475	3.930	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223950788	ZKFOHTORORSNCJ-INIZCTEOSA-N	574.925	3.821	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224394457	MAOVBGHXBZBEEA-HSZRJFAPSA-N	547.649	3.577	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224570511	NXUUDGUEMQTUGK-DEOSSOPVSA-N	501.693	3.957	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1	224769548	RYPJZJMTDNWGTM-IBGZPJMESA-N	566.120	3.989	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	225376111	RMOYFRVLNVHZJU-VXKWHMMOSA-N	547.718	3.972	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225376458	NCMZAFQHTPKLQG-VQTJNVASSA-N	521.655	3.713	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225511449	CBBBIZBSLAZNLN-SANMLTNESA-N	565.667	3.917	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(C)cc2)cc1	260574381	WGBLKZAHUCXNKD-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260908908	QAXTXXNNPLRRPJ-JOCHJYFZSA-N	517.692	3.739	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	261098191	VKZQSQSVFNCAOT-MOPGFXCFSA-N	568.534	3.946	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@H]1c1cccs1	408777452	ZRJUAZDWAACSIY-KCPLEYNQSA-N	678.311	3.775	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408830240	OZCBYFCGNCEEOM-NQDYMZAQSA-N	615.502	3.811	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccccc1	409017249	LSKLFKBEWOWKNJ-TUIOBFTASA-N	562.651	3.926	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(O)c(I)c3)c2=O)=N1	409036801	BPEBSLTVUDXPRN-DPWKNNTCSA-N	672.282	3.713	0	40	KHAB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cc(Br)ccc2OC)c1	409375420	KLYWXWMQPVHGAD-DHIUTWEWSA-N	602.390	3.949	0	40	KHAB	
C[C@@H]1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@H](CCC(=O)O)C(=O)O)C3=O	1775954111	QZGOQORSUIQVIR-JHYVMXRTSA-N	515.603	3.573	0	40	KHAB	biogenic,in-vitro
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@H]2C	2059553960	ZNEIIZNXGCIAAL-NIBWOUCNSA-N	578.787	3.618	0	40	KHAB	
O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1C[C@@H]1CO1	2559784	ZUEKSBNZDDRQKI-GSVOUGTGSA-N	518.781	3.731	0	40	KHAB	
CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)c2)cc1	3301041	SWIRWEHTHLKDQP-UHFFFAOYSA-N	538.578	3.589	0	40	KHAB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3cccc(N4C(=O)c5ccccc5C4=O)c3)C2=O)cc1OC	3332744	SULYARNBLCMSBV-BUVRLJJBSA-N	557.584	3.971	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(OC)c2)cc1	6601540	YJNFOFQRZJSVJL-OAQYLSRUSA-N	525.631	3.534	0	40	KHAB	
Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@H]1[C@]1(C3)C(=O)N(Cc2ccccc2)C(=O)N=C1O	9087336	BITMRRAXHAAVAT-JHOBJCJYSA-N	519.561	3.768	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cc(OC)cc(OC)c2)c1	9907866	CSQIELPOHUERMP-UHFFFAOYSA-N	503.555	3.705	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1OC	13023857	PEKSLRAZGSRTPT-SANMLTNESA-N	516.602	3.923	0	40	KHAB	
CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1	13145709	IRURCVRCCVLCDE-SANMLTNESA-N	519.623	3.522	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	14397606	BTMUVTXGALNPJA-UHFFFAOYSA-N	516.447	3.945	0	40	KHAB	
Cc1ccc2c(c1)C(c1c(C)n(C)n(-c3ccccc3)c1=O)(c1c(C)n(C)n(-c3ccccc3)c1=O)C(=O)N2	16348171	NKTOTKCVEPFLTJ-UHFFFAOYSA-N	519.605	3.877	0	40	KHAB	
Cc1c(N(C)S(=O)(=O)c2cc(C(=O)Nc3ccccn3)ccc2Cl)c(=O)n(-c2ccccc2)n1C	23078460	FUYYRZDYZOSEQQ-UHFFFAOYSA-N	511.991	3.610	0	40	KHAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)cc(C(=O)OC)c1	26119311	PIYJCIDHQOFPML-UHFFFAOYSA-N	520.629	3.655	0	40	KHAB	
O=C(CN1C(=O)/C(=c2\sc3nc4ccccc4n3c2=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1	51075649	RLHWIZSKTAZBBY-DQRAZIAOSA-N	520.492	3.831	0	40	KHAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	59651806	WKGKAJKLCIZYJR-UHFFFAOYSA-N	528.030	3.608	0	40	KHAB	
COCCN(C(=O)CSc1nc2ccccc2n1-c1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	97982443	IPRRWGFXTMCGNN-UHFFFAOYSA-N	570.675	3.586	0	40	KHAB	
COc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CCCCC2)cc(OC)c1OC	100335166	XRKZXRLUHAUPGK-RBISFHTESA-N	565.671	3.655	0	40	KHAB	
COCCN(C(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	103068343	DSTMMNRBEMEVSP-UHFFFAOYSA-N	609.778	3.688	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1ccc(F)cc1	214305024	DOEGBWDALJFDJM-HYARGMPZSA-N	500.548	3.699	0	40	KHAB	
CC(C)OCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222722956	BZOKWBXGBWOQQP-XMMPIXPASA-N	543.730	3.752	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222796355	KTUJITPDLCUBNA-IBGZPJMESA-N	506.068	3.611	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl	222879112	QCTLDAQCCIJDBL-KRWDZBQOSA-N	512.047	3.886	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223390770	JSFFZLSLBLSCNO-QFIPXVFZSA-N	541.089	3.814	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223689952	WRHZXMPCFWYQLW-JOCHJYFZSA-N	508.084	3.871	0	40	KHAB	
CCCc1ccc(OCCNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1	224004142	PYGSZEYBHKRSSW-UHFFFAOYSA-N	521.683	3.954	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224136703	FPCRLIGYUZQLIS-AREMUKBSSA-N	565.692	3.656	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	224542530	JIKLGMSEYWPIBE-XMMPIXPASA-N	517.692	3.802	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	224701813	GYZYKIFCXDVETK-IBGZPJMESA-N	568.534	3.946	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225544721	NGMLRJZROFRQLG-ILBGXUMGSA-N	530.735	3.947	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	225546518	LGUQOJUEXIDLTC-IBGZPJMESA-N	540.107	3.944	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225608033	HKSROFFJSUYSTO-DEOSSOPVSA-N	544.073	3.501	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)[C@H]3CN(S(=O)(=O)Cc4ccccc4)c4ccccc4O3)s2)cc1	225657712	PVXVUNSHQNSYRE-JOCHJYFZSA-N	522.608	3.950	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)[C@@H](C)C(=O)NC(C)C)cc1	225672994	PWPGUGYKVPDWPA-QFIPXVFZSA-N	553.681	3.841	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](CC)C(=O)NC1CCCC1)S(C)(=O)=O	260772284	GXGJWIZIIWOLDE-XMMPIXPASA-N	529.703	3.760	0	40	KHAB	
CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260826309	YTRPTQHZIUAYBZ-AREMUKBSSA-N	513.704	3.924	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260992299	QDQQZWFFFILJLV-QPPBQGQZSA-N	545.702	3.992	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(I)cc2)C1=O	408549613	VRSAIZNLTXYYCQ-CXUHLZMHSA-N	571.165	3.698	0	40	KHAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)C1	408713503	DBKPRCAXWQYFTB-SFHVURJKSA-N	510.031	3.546	0	40	KHAB	
COc1cc(OC)c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c(OC)c1	408925675	SFGBEBGDJKFIKK-ZDGAQAAHSA-N	554.690	3.935	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(O)c(I)c4)c(=O)n32)cc1OCC	408931936	AAELGVJZRBAPFC-PKZJLGKPSA-N	732.334	3.730	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1cccs1	409016363	HKOVGTAZWHBVFM-QXOOTOSBSA-N	568.680	3.988	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccccc1	409017255	LSKLFKBEWOWKNJ-VKAYTAPYSA-N	562.651	3.926	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(NC)c(I)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409040268	HPPHPRBPPFFSDE-GJJIMWKLSA-N	817.440	4.000	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	409048963	POINFYYIFZWDFI-HTCWZNLXSA-N	564.660	3.527	0	40	KHAB	
CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)Nc5ccc(Cl)cc54)c(=O)n32)cc1	409110324	BQMJQDBKPHZVGK-JBCNATCCSA-N	540.066	3.884	0	40	KHAB	
CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409145088	MDQRETKZWKOBTJ-IUKMQXEJSA-N	520.614	3.611	0	40	KHAB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC	409151994	IVIXBWSXYPEJPQ-DJKKODMXSA-N	565.398	3.693	0	40	KHAB	
CCC[C@@H]1N=c2s/c(=C\c3ccc(OCc4ccccc4)c(OC)c3)c(=O)n2C(C)=C1C(=O)OCC	409334055	RFRMNZNCWXJBJI-MVUTXWCHSA-N	506.624	3.922	0	40	KHAB	
COc1ccc2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1	918004	PBGBESZJMASMED-UHFFFAOYSA-N	506.580	3.742	0	40	KHAB	
O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1	1327686	LVTJSVXWQVVPIR-UHFFFAOYSA-N	502.662	3.742	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)cc1	6074625	NAOKRZVLMBBCES-HHHXNRCGSA-N	576.654	3.686	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)S(=O)(=O)c1cccc2nsnc12)OCO3	6446517	VDOFXUGCCQTOEA-UHFFFAOYSA-N	506.565	3.653	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1	10338732	GGYAQCRUIVBCNV-UHFFFAOYSA-N	514.531	3.617	0	40	KHAB	
Cc1cccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1	12710401	LGDCDXRGFUMSDO-KSLSGZMSSA-N	501.624	3.692	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C(C)=O)cc2)cc1OC	17376709	WYHFMKDJVTVEAV-QDPGVEIFSA-N	579.675	3.767	0	40	KHAB	
COC(=O)c1ccc(C)c(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1	20060734	TUNHLLYWFWOHOX-UHFFFAOYSA-N	512.584	3.941	0	40	KHAB	
O=C([C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)N1CCN(C/C=C/c2ccccc2)CC1	26113372	DXNCGDSNYNMFHD-LZZUIANGSA-N	517.651	3.642	0	40	KHAB	
CCN(CC)C(=O)CN1C(=O)[C@]2(N[C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21	29748783	NARPJTZOCATBAH-HYSDEYDMSA-N	589.696	3.594	0	40	KHAB	
O=C(NCc1ccc(CN2CCCCC2)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1	44874363	ZJBXYLKIYYNUKI-HHHXNRCGSA-N	505.640	3.945	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(OC)c(OC)c2)cc1Cl	59952468	SWMCMJICBXCPOU-QFIPXVFZSA-N	533.046	3.962	0	40	KHAB	
COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C[C@H]1[C@H](O)[C@@H]3O	68569339	KSCWIOGZGIBWFU-DCJXDALJSA-N	522.679	3.650	0	40	KHAB	
NC(=O)N[C@H](CC(=O)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1cccc(Br)c1	97980195	LASYUDCLBJTXKT-RMFUMNGISA-N	535.395	3.540	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccc3c(c2)OCO3)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N	100275460	NNVFSNLBBPCDSW-QHCPKHFHSA-N	553.616	3.525	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC)c(=O)n2[C@H]1c1ccccc1OC(C)C	100683740	QXDAZRRECYLCPU-ZDQFFALBSA-N	536.650	3.993	0	40	KHAB	
COc1ccccc1C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1CC(C)C	103125085	HSGKQHLWDFMXPT-UHFFFAOYSA-N	530.672	3.606	0	40	KHAB	
COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C(=O)CN2N=N[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)cc1	103152187	PCYNKWCZNZLSDF-KJYTXNCISA-N	536.592	3.983	0	40	KHAB	
COc1c(C(=O)NC(=S)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc2ccccc2c1Br	105309140	VRKLALMADJEBOP-UHFFFAOYSA-N	577.526	3.819	0	40	KHAB	
COCCCNC(=O)CCCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	108448567	SUWAAFUACJNYIL-DEOSSOPVSA-N	569.699	3.988	0	40	KHAB	biogenic
COCCCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1	113516624	DURGPQCVUIFQSZ-UHFFFAOYSA-N	542.633	3.657	0	40	KHAB	
O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)NCc2ccc4c(c2)OCO4)cc1)OCO3)NCc1ccco1	150440662	MWNWUISNZROBON-UHFFFAOYSA-N	626.647	3.834	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222406350	NPKJIVIZTGPNKV-RUZDIDTESA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222611041	MXQKVSXUZPDTNG-VWLOTQADSA-N	618.550	3.618	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCCc2ccccc2)cc1	222716542	LJVSWFLHEHDARC-HSZRJFAPSA-N	521.683	3.694	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222810362	QGXZCXCJZABOIO-GOSISDBHSA-N	506.068	3.657	0	40	KHAB	
C[C@H](C(=O)NCc1ccncc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222814082	OJMSXEZOKLNJDL-HXUWFJFHSA-N	555.100	3.842	0	40	KHAB	
C[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222866722	HIGBEWXUAZKWHR-IBVKSMDESA-N	587.645	3.857	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	223435998	FGJCNLHYSLCIRV-AREMUKBSSA-N	541.645	3.891	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223471835	LBCBGAVVVSIATK-SANMLTNESA-N	539.673	3.985	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)s1)c1ccc(Cl)cc1	223630308	ZBUDGQVEEYZZBP-UHFFFAOYSA-N	506.009	3.871	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(I)cc1	223764509	QCGYTIFMYKXVJW-AWEZNQCLSA-N	500.764	3.877	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223960171	FNPLCMZHOMWFAG-HSZRJFAPSA-N	524.083	3.838	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225267104	QJKQGAJBCXRYRA-OAQYLSRUSA-N	589.471	3.530	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	225373019	LWJKVWKZBOYDFM-LEWJYISDSA-N	503.665	3.573	0	40	KHAB	
O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226063925	OANBFTQXDYFVOH-UHFFFAOYSA-N	620.591	3.783	0	40	KHAB	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](CC(=O)O)C[C@]43O)C2)O[C@H](C)[C@@H]1O	254489762	KDOFJEYFCOARTO-ZITXYCJKSA-N	576.727	3.840	0	40	KHAB	biogenic
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCCN(C(=O)c4ccccc4Cl)C3)n2)[nH]n1	257277687	NYZSHSIYZAVGMO-IBGZPJMESA-N	509.058	3.752	0	40	KHAB	
COc1cccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1	260717274	FRKNINZVKAHPNI-HSZRJFAPSA-N	537.682	3.875	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2)c1	408594352	OQQIHWCTRQLSPD-UHFFFAOYSA-N	500.529	3.552	0	40	KHAB	
O=C(NCc1cccnc1)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	408714834	XNECSMLKHUIVMX-MHZLTWQESA-N	542.617	3.748	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Br)c3O)c(=O)n2[C@H]1c1ccccc1OC	408919579	BFCIJZCACMJGHM-JYWRCUDFSA-N	563.857	3.928	0	40	KHAB	
O=C1N/C(=C/c2cc(I)c(O)c(I)c2)C(=O)N1Cc1ccc(F)cc1	409009501	AOBKEFODZMHYJJ-VGOFMYFVSA-N	564.092	3.833	0	40	KHAB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n21	409012509	IKWLUFNJVPVEON-OGRZUZBBSA-N	536.650	3.531	0	40	KHAB	
Cc1c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C	409024145	ADBZMHKQFCBZBW-UHFFFAOYSA-N	511.003	3.972	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O	409244011	WIDJXJWVRMAXIP-FYJGNVAPSA-N	531.521	3.512	0	40	KHAB	
COc1ccc(CN2CCC3(CCCCOC[C@@H](C)NC(=O)[C@H](CC(C)C)NC3=O)CC2)cc1OC	643576446	JKEKXCWXDNEWQL-GGAORHGYSA-N	503.684	3.522	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)Cn2cnc3sc(C(=O)Nc4ccccc4OC)c(C)c3c2=O)cc1	1915537	CXFJAZQNAFKYOS-UHFFFAOYSA-N	520.567	3.843	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3C)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	2177168	YDSWSBIBVKRXNF-DLBLZJNESA-N	522.623	3.523	0	40	KHAB	
CN(c1ccc(C2=NCCN2)cc1)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(C)c3ccc(C4=NCCN4)cc3)cc2)cc1	4783459	QMQLHFBDWVMFFH-UHFFFAOYSA-N	644.779	3.829	0	40	KHAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(Cl)cc2)cc1	6074596	ASNCNNZJQUJQSP-LJQANCHMSA-N	516.023	3.789	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	8400196	GQFYQLUFLQBIFV-QPJBPQEWSA-N	588.638	3.862	0	40	KHAB	
O=C(COC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccccc1)Nc1ccc(OCc2ccccc2)cc1	12537485	OUPLTSAHHLENDS-RUZDIDTESA-N	508.596	3.991	0	40	KHAB	
CCOC(=O)C1=C(CSc2nccc(C(F)(F)F)n2)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1	13643463	ARQTYWHAJNGHSB-GOSISDBHSA-N	512.510	3.614	0	40	KHAB	
CC[C@@](C)(C(=O)NC1CCCCC1)N(C(=O)CNC(=O)c1ccccc1)c1c(C)n(C)n(-c2ccccc2)c1=O	17434194	XASBXVVBOXOJPT-HKBQPEDESA-N	545.684	3.865	0	40	KHAB	
COc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4cc(C)ccc4C)CC3)c(=O)[nH]c2c1	19973295	WYUMDTQKMAZZCB-RUZDIDTESA-N	501.635	3.807	0	40	KHAB	
COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2ccccc21	20562637	QIZSWTUFESRLTF-UHFFFAOYSA-N	517.929	3.562	0	40	KHAB	
O=C(CCc1cn(CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c2ccccc12)N1CCCCC1	20647258	MUBMSBXXLBLBMB-MUUNZHRXSA-N	516.642	3.528	0	40	KHAB	
O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)N1CCCN1CCOCC1	25356196	YJYKGXOZCVJEAT-MHZLTWQESA-N	506.628	3.607	0	40	KHAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1	57589833	BQWPOKSVGKFCHD-SANMLTNESA-N	530.629	3.553	0	40	KHAB	
O=C(O)c1ccc(NC(=S)NC(=O)c2cc(I)ccc2I)cc1	100008054	VVONUUYWLROCCU-UHFFFAOYSA-N	552.131	3.721	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(OCC)cc1	100307569	RRWICSAOEFNTFJ-XMYFTLFESA-N	585.682	3.764	0	40	KHAB	
Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100922602	OTAYLNSGWFNFGL-OHUPNDKZSA-N	512.653	3.863	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	216305647	CLGPYXFTIYRGRH-KRWDZBQOSA-N	578.540	3.869	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222508207	ANRPEZADSUVGAJ-CYBMUJFWSA-N	540.391	3.942	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222703202	XWGWXJKLCYJHGT-MRXNPFEDSA-N	500.448	3.540	0	40	KHAB	
O=C(NCc1ccco1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223006969	UUPBCJRNRUIWHT-HKBQPEDESA-N	617.724	3.636	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1	223164911	IWBUWWDLAQTYDI-JDXGNMNLSA-N	595.737	3.992	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223168926	QMMONKAHEKWZRY-MHZLTWQESA-N	554.688	3.523	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223298670	RKQGOIDRXCBEAG-IBGZPJMESA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223618281	VTYGVHRECZHOGK-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224045988	CIESUVYAORTEAF-VWLOTQADSA-N	501.693	3.836	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224338935	GLSULRJXVAUJFY-JOCHJYFZSA-N	512.047	3.969	0	40	KHAB	
Cc1ccc2c(c1)O[C@H](C(=O)NCc1cccc(CN3CCCC3)c1)CN2S(=O)(=O)c1ccccc1	224625517	MCXJJQFGBRTQEF-MHZLTWQESA-N	505.640	3.864	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224680227	RCUXQPJYVBOLAF-NRFANRHFSA-N	512.047	3.825	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(=O)(=O)c1ccccc1	224709864	BCVWGHYHVYDTHJ-UHFFFAOYSA-N	544.073	3.693	0	40	KHAB	
Cc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccc(C)cc2)cc1	224711146	VEJWUXCZKUAQFY-UHFFFAOYSA-N	507.656	3.647	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224833231	PWTJJSBFOROVGL-SFHVURJKSA-N	507.603	3.597	0	40	KHAB	
CCOc1ccc(-c2noc(CN(C)C(=O)CCCN(c3cc(C)cc(C)c3)S(C)(=O)=O)n2)cc1	224888549	XUDRVIDGLXYYCG-UHFFFAOYSA-N	500.621	3.957	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	225392011	ZVEHDVDCQHVQJG-LEWJYISDSA-N	517.692	3.917	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	225689365	IVPQWRTUZHYKNZ-QGZVFWFLSA-N	514.475	3.744	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1	226029850	FCSNQNQTBJADNZ-UHFFFAOYSA-N	536.075	3.695	0	40	KHAB	
CC1(C)CCC2(CCN(CC(=O)Nc3ncc(Cc4ccccc4F)s3)CC2)CN1S(C)(=O)=O	257328791	XHDKCBQGZUCOGC-UHFFFAOYSA-N	508.685	3.728	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1ccccc1	408626485	XIWWVTYUOIQOGI-NRFANRHFSA-N	537.638	3.828	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)cc(C)c1Br	408657306	OZKJDPANWLSKFG-HNNXBMFYSA-N	567.234	3.504	0	40	KHAB	
O=C(CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O)Nc1ccc(C(=O)O)cc1	408667654	CBQXUKVFVMBESQ-XDJZYPBNSA-N	531.362	3.722	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408690844	WWSAXATXDLSZKZ-VYBJBIKXSA-N	546.620	3.768	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)cc2)cc1	408701569	ZWCBQTWBSBIICG-UHFFFAOYSA-N	580.084	3.813	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(Br)s4)c(=O)n32)cc1OCC	408943164	YISKLDYWONAVOM-OLROSQPISA-N	549.468	3.640	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c(OC)c1	408958904	XHKSVTMXQGCMTF-QJWUKVPRSA-N	587.492	3.975	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(Cl)c3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409040956	VHIGNAPFXOHQAL-ZSOQTWPFSA-N	665.946	3.870	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4ncccn4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409096931	LBTOUUZYVLFUFL-GJISQHIDSA-N	591.715	3.655	0	40	KHAB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Br	409165793	ABFDDXATJSQHJX-RQZCQDPDSA-N	523.336	3.815	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)CC1	409390728	VOTFTXUDISIMDF-UHFFFAOYSA-N	506.068	3.715	0	40	KHAB	
O=C(OC[C@H]1O[C@@H](n2cc(F)c(O)nc2=O)C[C@@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	575346791	OGKGUIKIBDTIHT-IPMKNSEASA-N	523.300	3.765	0	40	KHAB	in-vitro
CCc1nccn1CCCOc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(F)cc3)C2)cc1OC	585279928	HQEHGNSDISALTD-SSEXGKCCSA-N	554.663	3.537	0	40	KHAB	
CC(C)CC(=O)N1CCCN(c2ccccn2)CCN(C(=O)CC2CCN(S(C)(=O)=O)CC2)Cc2ccccc21	643555263	XNOVONDQDHNRQR-UHFFFAOYSA-N	569.772	3.761	0	40	KHAB	
COc1ccc(S(=O)(=O)CC(=O)N2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)N(C)C3)CC2)cc1	643563670	KRXFNXGRNSLIOI-JOCHJYFZSA-N	542.698	3.730	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	2276131	YEKOXMAUWNLUSF-DLBLZJNESA-N	506.624	3.939	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1	2654513	CSDFEQCNODNWNR-UHFFFAOYSA-N	527.049	3.634	0	40	KHAB	
C[C@H](OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	3348370	IYUVHDRPVQYXMY-ZGUWOUCSSA-N	522.608	3.832	0	40	KHAB	
O=C(Nc1nc2c(ncn2[C@@H]2C[C@H](OC(=O)c3ccccc3)[C@H](COC(=O)c3ccccc3)O2)c(=O)[nH]1)c1ccccc1	4887499	HXLPIODNCVXLAK-HJOGWXRNSA-N	579.569	3.742	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(OC)c(OC)c2)cc1	6601025	XEMSRWDRFCHPCP-JOCHJYFZSA-N	555.657	3.543	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)cc3)n2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	6973549	XENLTTSLMAHZHT-LMSSTIIKSA-N	588.640	3.562	0	40	KHAB	
Cc1c(CC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12	11865576	WCIQUBREBWRSHK-RUZDIDTESA-N	508.502	3.538	0	40	KHAB	biogenic
COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	13028580	JIUKFCWLOUGZCU-KCWPFWIISA-N	505.619	3.638	0	40	KHAB	
O=C(c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1)N1CCN(C/C=C/c2ccccc2)CC1	14361501	AMFAEBZFTGNPGH-XBXARRHUSA-N	500.020	3.883	0	40	KHAB	
C[C@H](c1nnc(SCC(=O)Nc2cccc(Br)c2)n1C)N1C(=O)COc2ccccc21	15019052	JMIMUXYZOCVPBW-CYBMUJFWSA-N	502.394	3.795	0	40	KHAB	
O=C1CS[C@@]2(C(=O)N(CN3CCOCC3)c3ccccc32)N1c1ccc(OCc2ccccc2)cc1	15084584	AAAFFVYYGIWDID-NDEPHWFRSA-N	501.608	3.835	0	40	KHAB	
COc1ccc(CN(C)C(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)c(OC)c1	32727333	YZEMMOWAEJDLFM-QHCPKHFHSA-N	524.643	3.789	0	40	KHAB	
COc1ccc(CCn2c(-c3ccc(Cl)cc3Cl)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1OC	97954564	IQDHCAPYNCGXDT-UHFFFAOYSA-N	528.396	3.920	0	40	KHAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4cc(C)c(Cl)cc4C(C)C)o3)[C@@H]2SC1	97966057	KJTYHADBPJJJNZ-BWKNWUBXSA-N	563.028	3.859	0	40	KHAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3scc(-c4ccc(C)o4)c3C(=O)OCC)CC2)cc1	97981526	AONTWFRPVRNJMW-UHFFFAOYSA-N	589.692	3.615	0	40	KHAB	
Cc1cc(I)cnc1NC(=S)NC(=O)c1ccccc1I	100373181	AHUISONKNPARBN-UHFFFAOYSA-N	523.137	3.726	0	40	KHAB	
COc1ccc(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)N2CCCc3ccccc32)c(OC)c1	102443298	GYVYBYYAJJBCJK-UHFFFAOYSA-N	533.610	3.879	0	40	KHAB	
C[C@H](OC(=O)c1cc(-c2cccnc2)nc2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	102975677	YRJFEVVFALFRTP-IBGZPJMESA-N	546.605	3.502	0	40	KHAB	
O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	103050587	KDANISCODDNOQT-UHFFFAOYSA-N	565.623	3.570	0	40	KHAB	
CCN1CCC[C@@H]1CNC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	108450027	LWGSDZZKBRFSEJ-RDGATRHJSA-N	580.726	3.656	0	40	KHAB	biogenic
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222749021	YAYVEUAVYDJDLB-CYBMUJFWSA-N	540.391	3.942	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1	223220888	MRJZZEPVTAKPCT-HKBQPEDESA-N	623.772	3.507	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223243959	LHSIATATUGJDEP-ZWKOTPCHSA-N	571.513	3.533	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC	223817201	ZKHNEMVPKGAYPO-SFHVURJKSA-N	552.093	3.599	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223868172	NAKGREFPLSXTMF-KRWDZBQOSA-N	542.471	3.606	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224374510	NUHHSKBISKYHPL-QGZVFWFLSA-N	561.507	3.935	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224501178	UTCIMWUKFPADSW-OAQYLSRUSA-N	529.490	3.550	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224542461	WWVMGQWZUCPHOS-XMMPIXPASA-N	505.656	3.952	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224589318	QKLSOPPYKIMRQA-VWLOTQADSA-N	533.691	3.584	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224666192	CNRGDRYOSVMSFU-SFHVURJKSA-N	532.062	3.741	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224741540	BJTWOVRTDBCRQH-NRFANRHFSA-N	545.702	3.644	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225015501	UVDCAKMMVGZMCM-DEOSSOPVSA-N	545.702	3.726	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	225158279	MOWYUXHJILJKHB-FQEVSTJZSA-N	503.640	3.766	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225166103	RWVOUBLADXAXCQ-VQTJNVASSA-N	566.120	3.989	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(C)cc2)cc1	225190469	WGBLKZAHUCXNKD-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1	225196822	VAIGZNRMEXGURP-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225579811	NJJMSCGINNHRCL-REWPJTCUSA-N	513.660	3.642	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)NC4CCCCC4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	245230467	SHQCEMLQVKQECN-ZAKMCFTLSA-N	549.712	3.676	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl	260815253	VRZQMCXJRRAZAV-LJQANCHMSA-N	536.094	3.899	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	408622652	QFNGHCIFYRHIQE-UHFFFAOYSA-N	512.584	3.941	0	40	KHAB	
CCc1nnc(S/C(=C\c2cc(I)cc(I)c2O)C(=O)O)o1	408631207	GCRTVMCUDHQZMR-WTKPLQERSA-N	544.108	3.765	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409022745	ROBZWEZESRURKA-WLPTYJMBSA-N	520.607	3.562	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409097111	FTFCFLDQOVOELG-WLGHQHAYSA-N	526.058	3.774	0	40	KHAB	
CCc1nccn1CCOc1cc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)ccc1OC	585271461	HXHKZFZHYUPDGE-MHZLTWQESA-N	516.038	3.829	0	40	KHAB	
CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(Cl)cc2)CN(C(=O)CCn2ccnc2)CCO1	585287467	XPALJCOJFQBGAS-MHZLTWQESA-N	511.022	3.652	0	40	KHAB	
Cn1cnc(C(=O)N2CCCCC3(COc4cccnc4)CCN(CC3)C(=O)c3ccccc3OCC2)c1	643580840	VBBLLFQUGGYAMF-UHFFFAOYSA-N	517.630	3.822	0	40	KHAB	
CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)Cn2cc(C(F)(F)F)cn2)Cc2ccccc21	643581233	GBXYRSYPCWIWIF-UHFFFAOYSA-N	528.579	3.975	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)Cc2nnnn2Cc2ccccc2)cc1	1373843	DHDJITLXZCJJIH-UHFFFAOYSA-N	524.581	3.545	0	40	KHAB	
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(I)cc3)cc2)s1	1506190	GBLPUODYXLTOBO-UHFFFAOYSA-N	514.370	3.758	0	40	KHAB	
COc1ccc(CN(C[C@@H]2CCCO2)[C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)cc1	6409190	GJHUCRLQUHERKQ-PNIUZAESSA-N	544.656	3.781	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N	6445440	XPJDKZGYLMYGJE-DEOSSOPVSA-N	546.628	3.954	0	40	KHAB	
O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12)Nc1ccc(Br)cc1	9519689	WZUZWIVYLLETIP-UHFFFAOYSA-N	518.433	3.829	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	13023827	CDNPCYQUOAMMSU-VWLOTQADSA-N	500.559	3.634	0	40	KHAB	
O=C(c1ccc(Br)cc1)[C@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)n1ccccc1=O	19831870	FVBQHWUIFLZVSZ-UPXASZCJSA-N	520.427	3.892	0	40	KHAB	
Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1	19940588	QSTZDXDJRZGSMS-MUUNZHRXSA-N	505.626	3.779	0	40	KHAB	
COc1ccc([C@@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	20011261	HWEXXYOOPHAGEA-HXUWFJFHSA-N	512.628	3.823	0	40	KHAB	
COc1ccc([C@H](CNC(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)N2CCCC2)cc1	32960832	AWJMFJOVGKOOBD-SVEHJYQDSA-N	500.599	3.569	0	40	KHAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4CC)cc3)c2C(=O)NC)C1	97963861	KTEZMBLSWBUBLY-SFHVURJKSA-N	562.714	3.828	0	40	KHAB	
CN1C[C@H](NC(=O)NC2(c3ccccc3)CCOCC2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O	97971777	BKYIWGKKDDSFAM-PXDATVDWSA-N	542.627	3.603	0	40	KHAB	biogenic,in-vitro
O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc(Cl)c(C(F)(F)F)c1	102972425	QYKGHGQDEPTJQR-UHFFFAOYSA-N	554.012	3.781	0	40	KHAB	
CCOC(=O)CN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]32)c2ccccc21	103010998	FDHNRASITDMHQQ-NXOTUFOLSA-N	559.622	3.965	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC	103034055	UCLRFSJDKBSZQJ-UHFFFAOYSA-N	585.704	3.882	0	40	KHAB	
COc1ccc(CCNC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1OC	108450776	QUYJPAWZAYRNPP-DEOSSOPVSA-N	605.688	3.651	0	40	KHAB	biogenic
CCN(c1ccc(OCC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1)S(=O)(=O)c1ccccc1	216515350	BRKJZUHNADGKOK-UHFFFAOYSA-N	528.583	3.723	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222538855	DNXZQTSYOAKGAF-QHCPKHFHSA-N	537.126	3.902	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223038750	JKHXDKPNEQFULY-RUZDIDTESA-N	613.733	3.778	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	223519489	QEVZFIWMFGSNEZ-MVSFAKPFSA-N	593.746	3.991	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223665319	OVSLYIFNZMNQDM-JOCHJYFZSA-N	551.665	3.515	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223727882	OIFBDJHXJCJSMJ-RUZDIDTESA-N	515.676	3.687	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223853983	BSXZZSYHDLTBGU-SFHVURJKSA-N	539.073	3.568	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224178855	ABTVTRAMTLKAJB-XMMPIXPASA-N	554.068	3.651	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224334873	POYHLUJQRSKNMN-INIZCTEOSA-N	558.484	3.678	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224754367	QZPUGPMEIVPZBQ-AREMUKBSSA-N	543.636	3.896	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225015295	NLEQURIEXHUYDA-DEOSSOPVSA-N	545.702	3.726	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1	225216190	DPKDFGHFOXEJRI-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
COc1cccc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)CC2)c1	257292258	QKRPDKLLRSEWJU-UHFFFAOYSA-N	500.039	3.814	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C)[C@H](Cc1ccccc1)C(=O)NC(C)C	260889476	QUAUXCJMWAEXOT-MUUNZHRXSA-N	550.725	3.773	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCCO2	261125161	ZVKHDVZXUZBLCM-GOSISDBHSA-N	596.544	3.708	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1	408586848	CERBWATTXYDNCH-KRWDZBQOSA-N	512.459	3.752	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c2ccccc2F)cc1	408616282	FUVJIZCTDZQKCJ-FQEVSTJZSA-N	525.602	3.877	0	40	KHAB	
O=C(NCc1cccnc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1	408679567	NXEXGPMACNHBKN-UHFFFAOYSA-N	527.046	3.846	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC(=O)O)c(Cl)c4)c(=O)n32)cc1OCC	408940619	VEFBFUCTSTZOIG-WNOXZJQASA-N	607.468	3.586	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1cccc(OC)c1	409018872	WCMOOTOMXZBSCN-KMXMFRAOSA-N	592.677	3.935	0	40	KHAB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC	409159717	WNHXQFVPAWAVTC-DJKKODMXSA-N	549.399	3.993	0	40	KHAB	
COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1I	409272729	OKKWKPRXUMBSAK-YVLHZVERSA-N	524.336	3.983	0	40	KHAB	
O=C(CC[C@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	585148696	NNLVJGODDPUOMZ-LJQANCHMSA-N	501.534	3.502	0	40	KHAB	
O=C(c1cc2ccccc2[nH]1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643577896	HPSHQANAQIYSOA-WUFINQPMSA-N	533.669	3.732	0	40	KHAB	
CC(C)CCN1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)Cc1csc(NS(C)(=O)=O)n1)C2	643588212	CBUPAJOZBSFCLD-YADHBBJMSA-N	519.737	3.781	0	40	KHAB	
CC[C@H](C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@H]4[C@@H](C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)O[C@@H]4OC(C)=O	1848349817	MQVVFSSMYRIHJE-BFVPDODRSA-N	833.928	3.672	0	40	KHAB	
O=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)Nc1ccc(OC(F)F)cc1	2037879404	VBHZSUGDQISSQD-HNPKZYAISA-N	610.702	3.908	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)o1	888617	FEJGPPPHWYSITO-RDPSFJRHSA-N	538.605	3.507	0	40	KHAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	919531	WKDCNZNUMUNKPW-UHFFFAOYSA-N	578.599	3.596	0	40	KHAB	
COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCc4ccc(OC)cc4)CC(=O)N32)cc1	2094159	MYSLWAXOJWKEKO-LITSAYRRSA-N	523.589	3.891	0	40	KHAB	biogenic
COc1cc2cc(CN(Cc3ccco3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2cc1OC	6409469	YSMQZCWRZKSJRN-UHFFFAOYSA-N	526.596	3.843	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](c2ccc(F)cc2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1	6973611	YQZKNDMWHNPVQM-XMMPIXPASA-N	547.612	3.672	0	40	KHAB	
CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCCCC(=O)NCc1ccc2c(c1)OCO2)OCO3	8673719	YJVUKRUAYWVQHA-UHFFFAOYSA-N	582.679	3.739	0	40	KHAB	
COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4ccccc4N4CCN(c5ccc(Cl)cc5)C[C@@H]43)C2=O)cc1	8694616	AGBIDCNUBOAWSN-YWEHKCAJSA-N	516.985	3.869	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)cc1	8837203	JQRZXLPPXGVVRD-UHFFFAOYSA-N	510.616	3.995	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(O)cc2)cc1C	12473838	XVVSLDZIJPUSML-QFIPXVFZSA-N	509.632	3.697	0	40	KHAB	
CCOc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1	12489969	XJTVJNBXQIVEID-OZXSUGGESA-N	521.639	3.946	0	40	KHAB	
COc1cccc(C(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1	12645848	LVCSRQTUULWABV-UHFFFAOYSA-N	500.507	3.879	0	40	KHAB	
Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@H]1[C@@]1(C3)C(=O)N(Cc2ccccc2)C(=O)N=C1O	13817422	BITMRRAXHAAVAT-YUDQIZAISA-N	519.561	3.768	0	40	KHAB	
COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4ccc(F)cc4F)c3N)n2)cc1OC	46914809	ZOKTZOATGZOREH-UHFFFAOYSA-N	502.503	3.838	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1	59929156	LWQIBQQPGLGSEG-UHFFFAOYSA-N	546.573	3.613	0	40	KHAB	
COCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12	70705171	MTUGQORYAVRRCM-HPUNYJORSA-N	536.632	3.518	0	40	KHAB	biogenic
Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@H](OC(=O)c3ccc(C)cc3)[C@H]2OC(=O)c2ccc(C)cc2)cc1	97972364	NWSAPOVDIHNPRA-JZGWFFLPSA-N	612.635	3.976	0	40	KHAB	
COc1ccc(CCNC(=O)Cn2c(=O)n(CC3CCC(C(=O)NCCc4ccccc4)CC3)c(=O)c3ccccc32)cc1OC	97986790	KRFVTIIVHIOBPF-UHFFFAOYSA-N	626.754	3.705	0	40	KHAB	
COc1ccc(Nc2ccc(NC(=S)NC(=O)/C=C/c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1	102925980	CQCJRCBREPIONY-SYZQJQIISA-N	552.678	3.986	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N(C)c4ccccc4)ccc3Cl)CC2)cc1C	103020365	HOYLLHHFBHKVQT-UHFFFAOYSA-N	562.113	3.929	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	103862999	LORMOUWDBMSKAU-ZYSRDMNZSA-N	554.624	3.870	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222633957	XEYCYDQBLDMTGA-NRFANRHFSA-N	516.010	3.716	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)NCCSc1nc(-c2ccccc2)n[nH]1	222714245	MWNAKKIZGKVWNW-UHFFFAOYSA-N	527.603	3.699	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222818433	AZUICSMRDAQWTJ-JOCHJYFZSA-N	554.507	3.556	0	40	KHAB	
CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223440149	DCYBCWUSKGWXAP-WJOKGBTCSA-N	627.735	3.538	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223641009	NYRNFDLVTJNPFL-HSZRJFAPSA-N	531.675	3.604	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223731726	ZKLYEAHYPTWFJU-DEOSSOPVSA-N	545.702	3.994	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224097618	DPIZAHKIKPLABR-QGZVFWFLSA-N	524.481	3.547	0	40	KHAB	
COc1ccc(NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1S(=O)(=O)N1CCOCC1	224144920	HUFJFUDLJMVZSN-UHFFFAOYSA-N	587.720	3.551	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224338784	ZMJPRWJSBZYYAD-KRWDZBQOSA-N	561.507	3.935	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224725409	GBUTZYBJLCDLLI-QFIPXVFZSA-N	530.037	3.964	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225047506	FEKIYRFRWUIUOX-FCHUYYIVSA-N	545.702	3.644	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225147653	TYGLPJVPVRDWDZ-JOCHJYFZSA-N	585.508	3.699	0	40	KHAB	
COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)ccc1NS(C)(=O)=O	225416585	QRIYAHSUSGCSQT-RPWUZVMVSA-N	520.640	3.825	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225419532	HDVOFBNTLHRALD-DEOSSOPVSA-N	539.645	3.853	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	225488019	CNWIIZHHXSPTML-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
COC[C@@H]1O[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)C=C([C@@H]4CC[C@H]5[C@]6(C)CC[C@@H](C(C)(C)O)O[C@H]6[C@@H](O)C[C@]45C)CC[C@@H]3O2)[C@H](NC(C)=O)[C@H](O)[C@@H]1O	247971597	YRWXPMXSOIZLLX-SFEXZVDBSA-N	707.946	3.775	0	40	KHAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3ccc(Cl)cc32)cc1	260934956	NTAPNMMTCKHBAR-GYCJOSAFSA-N	565.069	3.586	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260968382	MCYHEHCGGULTDP-RTWAWAEBSA-N	531.675	3.602	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260989252	PQVZFZMOPZLHII-DHLKQENFSA-N	546.734	3.647	0	40	KHAB	
CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OC)c3OCC(=O)OC)C2=O)ccc1Cl	408532194	NNFYSOYJCHQCQS-VXLYETTFSA-N	562.984	3.752	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1ccc(Cl)cc1Cl	408655211	LMYIHRIIQRHRQW-JTQLQIEISA-N	519.168	3.975	0	40	KHAB	
O=C(C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	408694433	GYASAKFATDEEFH-UHFFFAOYSA-N	513.557	3.735	0	40	KHAB	
CCOC(=O)Cn1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c2ccccc21	409013307	UILVGZJLTQPBEO-LFVJCYFKSA-N	532.622	3.590	0	40	KHAB	
COc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCC(=O)Nc1ccccc1	409071331	QQBAGPUDXVOFES-UHFFFAOYSA-N	690.598	3.600	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409112204	FJUYERQTVZGXOX-DWCUFGPVSA-N	630.476	3.749	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c2=O)=N1	409159084	UVOGSRPUTSQYPA-CFEDROAVSA-N	629.138	3.765	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409175085	PQOLEJXEACVIKD-IEIVDPGYSA-N	638.746	3.510	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(Cl)c1OCC(=O)OC	409275309	ZXHDSPIBCUBHBC-ODLFYWEKSA-N	534.974	3.974	0	40	KHAB	
COc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)c(C)c3)C2)cc1OCCCn1ccnc1C	585281731	QKYQJAIVPNSZBW-HKBQPEDESA-N	550.700	3.760	0	40	KHAB	
Cc1ccc(F)c(NC(=O)CN2CC[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)c1	2037879468	YCVSKJFMPQSOIK-ONDZYYNLSA-N	576.713	3.754	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)C1=O)N1CCOCC1	2168664	UPOLFPKJYQAOEK-MOSHPQCFSA-N	517.401	3.923	0	40	KHAB	
COc1cc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1	2632536	JOUDKMSCWPUZLM-NKOYBLCCSA-N	534.556	3.706	0	40	KHAB	
O=C(NC(=S)Nc1ccc(-c2nn3cnnc3s2)cc1)c1cccc(I)c1	4124902	USERJHCTEWKQPD-UHFFFAOYSA-N	506.354	3.584	0	40	KHAB	
COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCC(=O)Nc2cc(C)on2)cc1	9382880	XCUQZGQCQKHFFR-UHFFFAOYSA-N	508.585	3.728	0	40	KHAB	
CSCC[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCC1	16025812	VVZPZNFNYYKYFX-BFLUCZKCSA-N	516.667	3.935	0	40	KHAB	biogenic
COc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2cc1OC	22867563	NUBLXIHTXOFJKY-NDEPHWFRSA-N	543.672	3.620	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N[C@H](NC(=O)c3ccccc3)C(=O)c3ccccc3)cc2)n1	26967087	CQGUKDUQZUMNNL-RUZDIDTESA-N	515.595	3.945	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	60016648	BWVNRXVXWKMNTI-UHFFFAOYSA-N	587.720	3.939	0	40	KHAB	
CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC(C)=O)c(OC)c1)C(C(=O)OCC(C)C)=C(C)N=2	97946288	CJRROSDYVQZAMI-MFCBUNOESA-N	564.660	3.767	0	40	KHAB	
CCOC(=O)c1oc2ccccc2c1COC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2	97982457	YOHFGZPCBBOONJ-UHFFFAOYSA-N	531.583	3.963	0	40	KHAB	
COc1ccc2c(c1)N(C)/C(=c1/s/c(=C3/C(=O)N(c4ccccc4)C(=S)N3C)n(Cc3ccccc3)c1=O)S2	100500498	UKMGBIRTRZRTPE-JTFGNLGHSA-N	572.737	3.646	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(F)(F)F)ccc2OCC(F)(F)F)cc1	103028673	PMFGPVVLARMKGX-UHFFFAOYSA-N	527.443	3.864	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222533852	ZTYCRMGMHHGNCJ-SANMLTNESA-N	525.646	3.613	0	40	KHAB	
C[C@@H](C(=O)NCc1cccnc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222722358	QBXNHJDJKQEQDZ-QHCPKHFHSA-N	534.682	3.532	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1	222788946	VYCVNPSTERDIIA-QHCPKHFHSA-N	537.682	3.979	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	222888811	KXTYSPXQWPXIIO-DEOSSOPVSA-N	517.692	3.917	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223099833	UWNQAZRQCDNHBW-RUZDIDTESA-N	528.074	3.882	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223486080	IAISPDAUBNROOX-SFHVURJKSA-N	543.608	3.814	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223615929	SARWRGUGVXZVHZ-XMMPIXPASA-N	546.734	3.647	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223812689	JUVZTEVEGZRPAM-QHCPKHFHSA-N	505.656	3.932	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223838521	VYRVOZVTJZWHKF-IBGZPJMESA-N	552.093	3.601	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224424884	QWVGWZHNLPBDAF-OAQYLSRUSA-N	547.480	3.689	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(I)cc2)[C@@H](C)C(=O)NCC(C)C)cc1	224478647	GUUAHKLJGXPTGV-KRWDZBQOSA-N	524.399	3.868	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	224864315	UKTVFMXLHKFGPU-OAQYLSRUSA-N	571.671	3.982	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224939994	XXUWDUXJPUGJHP-INIZCTEOSA-N	540.469	3.862	0	40	KHAB	
CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)c2)CC1	225257607	FVHAXZSEKPHIMI-UHFFFAOYSA-N	512.444	3.700	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225317750	AKXJZBVOKWPZEF-SANMLTNESA-N	562.708	3.703	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl	260790096	NDMLZTFYYHBWHS-LJQANCHMSA-N	536.094	3.899	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260857342	GYZYKIFCXDVETK-LJQANCHMSA-N	568.534	3.946	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	260987137	PFERSUNLIRWDBM-UTKZUKDTSA-N	512.047	3.967	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(OC)c(OC)cc3C(=O)OC)CC2)cc1Cl	408594917	RELIRUUUGFXTAF-UHFFFAOYSA-N	541.022	3.582	0	40	KHAB	
CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)cc1	408653788	FUQHWEBEVVJUOF-QFIPXVFZSA-N	538.597	3.991	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	408714007	GISRCNNLEYARPQ-HSZRJFAPSA-N	570.674	3.680	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1	408770331	WHRRZPYPYYEPPE-FVTDTAELSA-N	645.528	3.520	0	40	KHAB	
O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)NC[C@H]1CCCO1	409080565	FGYYCVZVTBPGBW-GOSISDBHSA-N	501.830	3.589	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409104933	GVOBYNMXYJRXBY-ABSINIAXSA-N	621.741	3.669	0	40	KHAB	
CCOc1c(I)cc(I)cc1/C=C1/SC(=O)N(CCOC)C1=O	409194408	BLLAVTZWIXOOAP-KPKJPENVSA-N	559.163	3.977	0	40	KHAB	
COc1cc(-c2nc3ccccc3s2)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1	409257671	UCJLMZZZOWKNHX-UHFFFAOYSA-N	506.588	3.622	0	40	KHAB	
Cc1cccc(N2CCC(O)(CN3CCC4(CCCn5cc(nn5)COc5ccccc5CNC4=O)CC3)CC2)c1	643568938	VGTFAWOJNPNECD-UHFFFAOYSA-N	558.727	3.689	0	40	KHAB	
COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CC2CCN(C)CC2)Cc2cc(F)ccc21	643573170	UQTURBUDWKEVMF-UHFFFAOYSA-N	504.691	3.617	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(OC[C@H]3CCCO3)cc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643585089	PMWQKPGBDFAHMG-JXFVGPSASA-N	670.807	3.798	0	40	KHAB	
Cc1ccccc1OCC(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3	1615124705	WIPFIVCOUQGXIX-OZNIXHKMSA-N	559.707	3.581	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3ccc(C(C)C)cc3)n2)cc1OC	903731	IUUIZHGGXHMGLD-UHFFFAOYSA-N	520.634	3.963	0	40	KHAB	
CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	2642957	CNHKEKQLZKPLOB-UHFFFAOYSA-N	518.436	3.906	0	40	KHAB	
COc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	4014618	UBTJZUKVKGZHAD-KCHLEUMXSA-N	544.604	3.519	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N(Cc1ccc(OC)cc1)Cc1cccnc1	6177934	PSRRPKLMOBDSTL-NDEPHWFRSA-N	539.640	3.973	0	40	KHAB	
O=C(NC1CCCCC1)[C@@H](c1ccccn1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccccc2)n1	6474534	LKVWCHKGGVLBOW-MUUNZHRXSA-N	553.623	3.683	0	40	KHAB	
Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)s2)c1	9364950	VLXOIUJKYSRCEB-UHFFFAOYSA-N	517.658	3.614	0	40	KHAB	
COc1cccc(-c2cn3c(C(=O)Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)csc3n2)c1	11902307	HZLMTXBIKLYJEQ-UHFFFAOYSA-N	506.569	3.915	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)CCc1c(C)c2ccc(OC)c(C)c2oc1=O)C(=O)N[C@@H](C(=O)O)c1ccccc1	15959734	RTHMMTAZZBIVGK-VFRFXQOFSA-N	522.598	3.824	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2C)cc1OC	17376715	KRZMJRDBPVTVEJ-KDYSTLNUSA-N	551.665	3.873	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1	19856338	FRBXFLQHDZCSQN-UHFFFAOYSA-N	527.668	3.922	0	40	KHAB	
COCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2c(-c3ccccc3)cn(C)c2c1=O	33273939	XAAMSANLSPTMAP-UHFFFAOYSA-N	506.584	3.566	0	40	KHAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1	57589824	XRNLJOZLJZMHFN-VWLOTQADSA-N	500.603	3.544	0	40	KHAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1	59652371	SHPQULPKYBQCHD-UHFFFAOYSA-N	540.406	3.577	0	40	KHAB	
O=C(CCCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2Cl)c1=O)NCc1ccc2c(c1)OCO2	100036821	OTUIPBQNRDOWNS-UHFFFAOYSA-N	523.948	3.829	0	40	KHAB	
CC(C)[C@]1(O)N2CC[C@@H](C[C@@H](O)CC(=O)O)O[C@@]2(c2ccc(F)cc2)[C@]2(c3ccccc3)O[C@@]12C(=O)Nc1ccccc1	100070378	MVZMCOIMLLJPJD-LRUBALLISA-N	590.648	3.957	0	40	KHAB	in-vitro
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3)C2)cc1	100093378	QWULDWMJNWEIBW-FQEVSTJZSA-N	543.667	3.844	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)cc1OC	100277727	LGHGUZMLJKZUND-HFZDXXHNSA-N	568.700	3.617	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1OC	100310098	XGOMEEUOSCXFEP-QFIPXVFZSA-N	539.658	3.761	0	40	KHAB	
O=C1[C@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	104157124	RGTCLZAHQBUAES-STNJGYHGSA-N	540.963	3.718	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	222625594	DDEOAVRTYFFMRB-OAQYLSRUSA-N	512.047	3.886	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1OC	222691196	FBTGXEGQBZKZDA-QGZVFWFLSA-N	561.607	3.748	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222769239	KAAVIFQWEUUZJA-QHCPKHFHSA-N	592.501	3.874	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c2ccccc2O1	222857581	DYASJMWBTIJRMJ-UQBPGWFLSA-N	508.596	3.626	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223232094	ZWODAIXVTKNWFU-HZPDHXFCSA-N	560.461	3.825	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223239321	KBBPZHYLEBNJKY-HHHXNRCGSA-N	521.683	3.846	0	40	KHAB	
COc1ccc(N(CC(=O)NCCOc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1OC	223497201	MUWLBKCTVMLWFD-UHFFFAOYSA-N	504.992	3.748	0	40	KHAB	
O=c1sc2cc(S(=O)(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2n1Cc1ccccc1	224427036	BPCLFHXCOLSUJW-UHFFFAOYSA-N	587.745	3.643	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224698427	WFCNNLPBHFYLCY-FQEVSTJZSA-N	533.666	3.857	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	225003633	JTVYTVSSWKCSSD-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225330827	NTWMZYAQYPJFCV-IAGOWNOFSA-N	572.511	3.863	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1	225430232	IVICNUWFIPLXNZ-QGZVFWFLSA-N	536.000	3.977	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	225555956	KWSCWQJOAWHJRJ-MHZLTWQESA-N	521.683	3.764	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc3Cl)c2)n1	226082719	ZLZPGERYNZZUMQ-UHFFFAOYSA-N	517.007	3.591	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	261050177	LSUXPPZWQGRZLF-ROUUACIJSA-N	554.507	3.556	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)sc2c1CCN(C)C2	408610379	QKJPRLZDLGKYQB-UHFFFAOYSA-N	531.631	3.804	0	40	KHAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1	408656634	NQUZKUDBTDWBPW-GOSISDBHSA-N	544.446	3.984	0	40	KHAB	
O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc(C(F)(F)F)c1	408691434	ZVNSJGHYMZCJOS-AVDACDSBSA-N	512.484	3.606	0	40	KHAB	
CCCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1	408935461	DWTDRMRWYLNULB-PKVQIGPHSA-N	536.650	3.994	0	40	KHAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccco3)c(=O)n21	408940785	CIOKYUZXIZYRDR-ZMUHTPIZSA-N	517.401	3.551	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4ccccn4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408991389	NRUPSKYQQZNHGX-KQQLFIIESA-N	563.657	3.955	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1OC	409025345	UJSCWMBLZLDQES-UHFFFAOYSA-N	525.627	3.984	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1Br	409050056	ZRNHMWCDAFVYFD-NTUHNPAUSA-N	551.209	3.753	0	40	KHAB	
COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2C)C1=O	409156782	OJNFDBVOBCIHAW-VCHYOVAHSA-N	519.373	3.984	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc3c(c2)OCCO3)cc1Cl	409388514	DFIBUHPWQZZDGF-UHFFFAOYSA-N	517.003	3.992	0	40	KHAB	
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c(-c2ccccc2)n(C)c2ccccc12	3315227	UXPTVTYJRPWNES-CRICUBBOSA-N	541.025	3.953	0	40	KHAB	
CCOC(=O)[C@](NC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(SCC)s2)cc1)(OCC(F)(F)F)C(F)(F)F	3991801	GGRIYVFNNRBOPN-KRWDZBQOSA-N	611.568	3.973	0	40	KHAB	
O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)N[C@@H]1CCCc2ccccc21	4647739	XAXKPUVZHKQZHV-JOCHJYFZSA-N	522.579	3.609	0	40	KHAB	
C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@H]1CCCc2ccccc21	6144372	YJCWPWGYSQJABA-MBSDFSHPSA-N	536.606	3.998	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)N(C)C3CCCCC3)c2)c(=O)n(-c2ccccc2)n1C	6144511	LAJHDVXWTOCDSD-HXUWFJFHSA-N	554.669	3.622	0	40	KHAB	
COc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@H]2c2cccc(F)c2)cc1	9380777	IFUNMZOGBPPIMT-QHCPKHFHSA-N	503.577	3.746	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2sccc2C)cc1	12480513	BLZLBRSBLSDEEK-PXDATVDWSA-N	519.627	3.880	0	40	KHAB	
COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)n2)cc1OC	13305688	MALRMIPMHZWHDX-HOTGVXAUSA-N	517.629	3.878	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@H](c3cc4cc(C)cc(C)c4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)c1	19941652	RTGSVFWRCXNACI-UFHPHHKVSA-N	527.673	3.839	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1C	20009210	QEMKFVODKKPVQC-XXBNENTESA-N	512.628	3.788	0	40	KHAB	
Cc1cc(C(=O)COC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C)n1Cc1ccco1	32910659	QATAOKXYLYUFKD-UHFFFAOYSA-N	512.506	3.860	0	40	KHAB	
O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4)CC3)N2C1=O)NC1CCCCC1	33356281	OZECZNJHBJUZIM-SANMLTNESA-N	572.735	3.956	0	40	KHAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1	57594442	BJEBEXLMJVMZPC-VWLOTQADSA-N	500.603	3.544	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(OC)c(Cl)c3)S(C)(=O)=O)cc2)c1	59885423	DWEXJFAIAOFFKW-UHFFFAOYSA-N	584.072	3.571	0	40	KHAB	
CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712366	MKCCVWPOXJROOY-PCEYSVKOSA-N	518.573	3.579	0	40	KHAB	biogenic
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2c1CC(C)(C)NC2(C)C	97963587	KGWVSVTXCAXHAM-HZPDHXFCSA-N	549.715	3.744	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)OC)CCCCC4)cc2)CC1	97985338	WNIPHRVFGVXNGQ-UHFFFAOYSA-N	549.671	3.519	0	40	KHAB	
CC(=O)c1ccc(N2CCN(C(=O)CCc3nnc4n(CCc5ccccc5)c(=O)c5ccccc5n34)CC2)cc1	97986807	FFJNJGMPHPKGPJ-UHFFFAOYSA-N	548.647	3.771	0	40	KHAB	
COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1	101200010	ILUQVSSPLZCOND-QYOOZWMWSA-N	509.518	3.578	0	40	KHAB	
CCOC(=O)CSc1nc2ccccc2c(=O)n1CCCn1c(SCC(=O)OCC)nc2ccccc2c1=O	101311468	MPPCGVIUZBFQHZ-UHFFFAOYSA-N	568.677	3.507	0	40	KHAB	
COc1cc(C(c2c(O)nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)ccc1OCc1ccccc1	102611332	FBCZNYLUANSGQG-UHFFFAOYSA-N	592.699	3.971	0	40	KHAB	
Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)cc12	103101469	AEZTZPZARHDQGH-UHFFFAOYSA-N	575.068	3.865	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OCC	109906185	FJFMAWPIIMHLMU-MFISQUFLSA-N	608.713	3.926	0	40	KHAB	
Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1	113515488	IXQZUCAQTURYQS-UHFFFAOYSA-N	555.053	3.840	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(=O)(=O)c2ccccc2)c1	216293057	ODJMERVWUDRDQL-UHFFFAOYSA-N	582.660	3.734	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222706654	OSMJJWNJKGXMLC-NRFANRHFSA-N	517.692	3.882	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223217010	DORUUGVENARKJK-SANMLTNESA-N	547.677	3.696	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223803762	GQGKBKHLFGLMCK-IBGZPJMESA-N	536.094	3.899	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224673885	IDYGMJYETMVSDT-QFIPXVFZSA-N	557.713	3.870	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224939199	VSTKMNDVYKCIPP-MRXNPFEDSA-N	547.480	3.689	0	40	KHAB	
CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)cc1OC	225180345	VKZZRHCHKSVNJI-DQEYMECFSA-N	516.631	3.937	0	40	KHAB	
COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NC(=O)COC)c2)c1C	225294037	KPTIMCXEXILJSS-CLJLJLNGSA-N	523.659	3.917	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225339100	JTKLJCDCTQGPAU-RUZDIDTESA-N	533.666	3.857	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	225420089	WDXYFYIWRGVTDY-NRFANRHFSA-N	541.645	3.810	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225717749	CVHHKBWARXCPJX-HSZRJFAPSA-N	509.619	3.843	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1	225747009	ONLGDVROUVHFRP-UHFFFAOYSA-N	547.680	3.607	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)Cc2ccccc2)c1	225936104	YYFHSHJAKSSKSV-UHFFFAOYSA-N	529.684	3.692	0	40	KHAB	
CCc1cc(Br)cc(CC)c1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	226045393	NFFWDPHOKFUPIR-UHFFFAOYSA-N	511.438	3.856	0	40	KHAB	
CC(C)(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@@H]54)[C@@H]23)cc1	248150413	BEBVCKBJFBLMJS-FTILKDGBSA-N	512.653	3.682	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)S(=O)(=O)c2ccc(F)cc2)cc1	408616180	WXAZEJASHOYSJR-UHFFFAOYSA-N	544.557	3.632	0	40	KHAB	
COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)c1	408658007	KMSOXPNSKNEBDE-HNNXBMFYSA-N	505.365	3.618	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)O)cc4)c(=O)n32)cc1	408828849	JRGTZGYVGPZMAV-FBRKSOCZSA-N	569.639	3.736	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)c2ccccc21	408971774	QECBFMOSCLYKMA-ZNRKBWGRSA-N	647.750	3.658	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034059	NBJSCHZHSMQHPP-OGEXXFCLSA-N	616.692	3.911	0	40	KHAB	
NC(=O)C1CCN(C(=O)CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CC1	409056313	CMZRRMSANNBXMS-UHFFFAOYSA-N	518.850	3.562	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	409111283	CAPMGIVTFRVFLW-AGGMBTAESA-N	663.344	3.663	0	40	KHAB	
C[C@H](NC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)c1ccccc1	409123383	GAADNYJKYYNASP-QABMSTFYSA-N	632.764	3.880	0	40	KHAB	
Oc1nc(-c2ccc(Oc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)nc2sc3c(c12)CCCC3	409256697	OUUMAYIEPQELRU-UHFFFAOYSA-N	547.641	3.593	0	40	KHAB	
CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)CNCc2ccc(COC[C@@H]3CCCO3)cc2)CCCCOC[C@@H](O)[C@H]1O	643586658	KKQMXGOCWBQLCN-AMTFXARASA-N	701.877	3.544	0	40	KHAB	
CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1	914124	GGYNPLCKSZGNAI-UHFFFAOYSA-N	534.590	3.982	0	40	KHAB	
COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccco4)CC(=O)N23)cc(OC)c1OC	2093300	AWFYWFABSGPVAC-RLWLMLJZSA-N	501.539	3.672	0	40	KHAB	biogenic
CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C	3259786	CYSUIDHKVGPSEW-QGZVFWFLSA-N	505.445	3.884	0	40	KHAB	
O=C(c1ccccc1)[C@@H]1[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@H]2C=Cc3cc(Br)ccc3N12	8992469	RAHSECQGGUPZRL-QZUCXDRTSA-N	507.384	3.696	0	40	KHAB	
COc1cc(CN([C@@H]2CCCC[C@@H]2C)S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc(OC)c1OC	17297252	ASXZSKMSJHUJGG-FDDCHVKYSA-N	552.715	3.923	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCN(C3CCCCC3)CC2)cc1	19941317	QYPSLFJDMJSJEG-NDEPHWFRSA-N	527.673	3.920	0	40	KHAB	
COc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2cc1OC	20080736	MTFNUPGAZBXMNN-HHHXNRCGSA-N	529.645	3.949	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)cc1	23153785	PWQXUSBPDKSZLC-UHFFFAOYSA-N	526.684	3.688	0	40	KHAB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1	38139422	CAYQONZLKHIQQX-LJQANCHMSA-N	534.638	3.886	0	40	KHAB	
COc1ccc(CN(C(=O)c2ccc(CN3CCOCC3)o2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	38140264	ITLLWIJIWXXGFG-WNJJXGMVSA-N	565.642	3.938	0	40	KHAB	
Cc1ccc(Cn2c(=O)c3ccc(C(=O)NCC(C)C)cc3n3c(=O)n(Cc4ccccc4F)nc23)cc1	45943698	OGWQIXHWGVRBJZ-UHFFFAOYSA-N	513.573	3.741	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	60016277	GGHAHFFZIKAXSY-UHFFFAOYSA-N	545.683	3.833	0	40	KHAB	
Cc1ccc(C(OC[C@H]2O[C@@H](n3cc(Br)c(=O)[nH]c3=O)[C@@H](O)[C@H]2O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1	70664777	SKUBMCFJEDLPSK-UYIZUTNXSA-N	607.501	3.852	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCc1ccccc1)c1ccc(F)cc1	100284570	ZUDMVTUMFZJIIJ-QHCPKHFHSA-N	533.585	3.676	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCc1ccccc1)c1cc(OC)c(OC)c(OC)c1	100308430	QXNPZCYKEHCOFM-SANMLTNESA-N	619.700	3.872	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(Cl)cc1	102618935	QSVSQWWCYFNOBJ-XQJRBFNUSA-N	561.841	3.749	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccc(Cl)cc1	103405080	YTEFVMABQAYYNX-UVJUWTQOSA-N	562.095	3.748	0	40	KHAB	
COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2C)cc1OC	106311795	LCSDDBOIQHTQEB-FNORWQNLSA-N	582.427	3.933	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	139739795	GPAGDQSZPCJGGD-NRFANRHFSA-N	552.078	3.731	0	40	KHAB	
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1	150340551	QUINXAFKWYKRPT-FNGAAQSASA-N	811.767	3.599	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCc2ccncc2)cc1	222794635	GQVAORUECPKPIS-HXUWFJFHSA-N	543.089	3.700	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1	223001041	OBXPAMYSMGNPLT-NDEPHWFRSA-N	551.709	3.874	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223113320	NPMFPIZCVNDPIV-JKSUJKDBSA-N	516.010	3.716	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)NCc2nc(-c3ccccc3)no2)s1)c1ccc(Cl)cc1Cl	223775266	FDLZFFHIPDWPNG-UHFFFAOYSA-N	511.372	3.626	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224350460	RERTWGXNRHDEHI-SANMLTNESA-N	543.636	3.897	0	40	KHAB	
Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1S(=O)(=O)N1CCCCCC1	224380745	CVSHMQUNPXRPKM-UHFFFAOYSA-N	563.742	3.543	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224986592	BXRQXVNZZLVITH-QFIPXVFZSA-N	513.704	3.924	0	40	KHAB	
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1NS(C)(=O)=O	225474048	CMRLGYRUUFRVKI-BJKOFHAPSA-N	520.640	3.825	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	225581812	IZUHHPORYLZOJQ-HNNXBMFYSA-N	518.438	3.840	0	40	KHAB	
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c(C)n1-n1cnnc1	225586362	JNQBEOREGBPPDP-RPWUZVMVSA-N	504.595	3.543	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260727184	IPHNWNMDZHQDIH-LJQANCHMSA-N	524.083	3.837	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260870764	FDQAYMJTZHKYPI-GOSISDBHSA-N	512.047	3.743	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	261030542	XBZPIWOZTVABEA-NOZRDPDXSA-N	530.735	3.947	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc2c(c1)OCO2	408706151	WDTWADGONBAVQT-UHFFFAOYSA-N	596.481	3.773	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OCC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	408919942	FOGRWXURHUIAMT-IZBTWGKQSA-N	603.093	3.885	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(SC)cc1)C(C(=O)OC(C)C)=C(C)N=2	408926350	TXNCINIXLBDPPL-OFCKJYIJSA-N	566.701	3.851	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(O)c(I)c4)c(=O)n32)cc1OCC	408943965	ZVALZFTWABVAFZ-PKZJLGKPSA-N	685.334	3.888	0	40	KHAB	
CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n21	409016683	RHINPZKXGQHPEU-XKGHIZKOSA-N	558.656	3.985	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1	409018841	VYHFDJZRGNBHKM-BCXCKNMESA-N	558.660	3.578	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OCC(=O)O)cc3Br)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409030561	GGKBXPBNGMIOLH-DAQGULMVSA-N	675.554	3.829	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(Sc5ncccn5)o4)c(=O)n32)cc1	409098622	IWMNXIYEBZKFEF-YSSBIZNGSA-N	548.646	3.730	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1	409146639	URBAURBHBRNSLM-LSFVIGSVSA-N	565.651	3.681	0	40	KHAB	
COc1ccc([C@@H](CC(N)=O)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)cc1OCCc1ccc2c(c1)CCO2	524729621	AMPLZJBGGIAEGH-RXWNPYQGSA-N	653.732	3.699	0	40	KHAB	biogenic
CCc1ccccc1NC(=O)CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3	2037879477	YPOANUGBFLOGJD-SHSRKSKBSA-N	572.750	3.869	0	40	KHAB	
CC(=O)Oc1ccccc1C(=O)OCC(=O)OCCCCOC(=O)[C@H](CCCCNC(=O)COCc1ccccc1)NC(=O)COCc1ccccc1	2060990614	IQDYLAIFBFSSAV-XIFFEERXSA-N	734.799	3.840	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)c(Cl)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	680849	CWKUJJBOSWSUKH-JGTYQCAFSA-N	543.041	3.868	0	40	KHAB	
COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1	918176	AWBURZORZVHTDF-UHFFFAOYSA-N	510.543	3.854	0	40	KHAB	
C[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)C(=O)Nc1ncc(Cl)cc1Cl	3337179	WSKBIIVPRCFNOZ-NSHDSACASA-N	505.335	3.950	0	40	KHAB	
CCCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(C(=O)O)cc4)c(=O)n32)cc1OC	8452463	RKNDFNLIWMEXHG-XSZPGNIMSA-N	550.633	3.684	0	40	KHAB	
Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)cc1	12473727	VBJPXDNIFLRHCX-KSLSGZMSSA-N	501.624	3.692	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)c(OC)c1)C(=O)OC	12891338	XSKNTWZNGHYQNJ-VOFHVUKISA-N	500.592	3.966	0	40	KHAB	biogenic
COCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c(-c3ccccc3)cn(C)c2c1=O	33273957	RPEBXAYJKXYFOU-UHFFFAOYSA-N	506.584	3.550	0	40	KHAB	
COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@H](C)C(=O)O)C(=O)N32)c1	70701018	PVTIRADOJZIYSP-GCNYQIMJSA-N	538.560	3.862	0	40	KHAB	biogenic
CCOC(=O)c1c(C)oc2nc(CN(Cc3nc(N)c4c(C(=O)OCC)c(C)oc4n3)C(C)(C)C)nc(N)c12	96021650	UTXSLJIUGCJNTB-UHFFFAOYSA-N	539.593	3.694	0	40	KHAB	
O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1	98047127	YPRYHYZKDZGAKD-UHFFFAOYSA-N	531.634	3.955	0	40	KHAB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1	100777489	QMOCMIMHTHCRRA-UHRQBARKSA-N	537.657	3.987	0	40	KHAB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1	100781040	ZYBXFVWSQYBVRU-QYOOZWMWSA-N	551.684	3.857	0	40	KHAB	
COc1ccc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(=O)Nc2ccccc2C)cc1	100870465	BRGUNRFYOARZJX-HMCJUBOSSA-N	511.603	3.642	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)cc1	101110115	XGQZEHCONMMZNW-BESNRVDSSA-N	548.599	3.878	0	40	KHAB	
COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1S(=O)(=O)N1CCCCC1	103027231	KGOSNAPIWRLOOY-UHFFFAOYSA-N	535.688	3.605	0	40	KHAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c(=O)[nH]c1=O	103094528	AYGQTQPNAZFMAM-UHFFFAOYSA-N	576.629	3.757	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1	222466593	SDAJKTNCGUVHLI-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222557935	SQVLMGYXVYCBEH-AREMUKBSSA-N	525.646	3.595	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222946708	OXRSPBIGVMMLBY-AREMUKBSSA-N	523.655	3.585	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccn1)Cc1ccccc1	223011609	MOHRNIBIBPCMSF-PMERELPUSA-N	570.715	3.800	0	40	KHAB	
O=C(NCCO)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223096306	AJMXZYBLJRIVSM-GDLZYMKVSA-N	598.165	3.806	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224363352	LIFPRUAYJJEZJF-RUZDIDTESA-N	551.640	3.527	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224679747	RVMVVVSUBYHNKZ-QFIPXVFZSA-N	554.109	3.703	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(SC)cc4)CC3)s2)cc1	224993171	OWSUTTMHNTXIPQ-UHFFFAOYSA-N	504.659	3.975	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	225221750	YTQNGRBTGQLVPC-JOCHJYFZSA-N	553.681	3.679	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225418619	HEOKCCXXMUUCSC-RUZDIDTESA-N	533.691	3.584	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	225584519	ZAJIUHABYCLPOC-MHZLTWQESA-N	521.683	3.710	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225588753	QGZBHHJMIKVCHO-NDEPHWFRSA-N	550.725	3.611	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	225650688	RBHXRERNJJWYII-CYFREDJKSA-N	521.655	3.713	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225690934	CEVXRXSMCARIDT-FQEVSTJZSA-N	513.635	3.789	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC)s2)c2ccc(Cl)cc2)cc1OC	225843855	CAKILEGPXVTGPK-UHFFFAOYSA-N	515.038	3.765	0	40	KHAB	
COc1ccc(CNC(=S)Nc2nc(N3CCCC3)cc(N3CCN(c4ccccc4)CC3)n2)cc1	225930371	LVLCIRJMCVNFAG-UHFFFAOYSA-N	503.676	3.899	0	40	KHAB	
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=Cc4ccccc4N2[C@H]3C(=O)c2ccc(OC)c(OC)c2)cc1	248132574	LNQMEVYMPUUNFU-LHIMOPHOSA-N	510.546	3.985	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	260572313	NLZSLGNSZWQOJP-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1C	260821573	YIJUUVDFNICTFE-HXUWFJFHSA-N	503.640	3.685	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)cc2)cc1	408678914	KFEMZXNPCDFECC-QGZVFWFLSA-N	535.669	3.597	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1	408681469	WNOCJHOSWFOGHM-UHFFFAOYSA-N	540.107	3.695	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1ccc2c(c1)OCO2	408704055	JDVOKEIUPSABCI-UHFFFAOYSA-N	501.605	3.616	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OC)c5ccccc45)c(=O)n32)cc1OCC	408941397	VRANLPXGHFKAOQ-NIXSXDNJSA-N	544.629	3.977	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409084791	QNTOUKFHFFMLDM-YOKWNPFVSA-N	573.465	3.587	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C3\C(=O)Nc4ccc(C)cc43)c2=O)=N1	409110161	SSYYARISTCKSNM-KXNAUXDSSA-N	596.503	3.980	0	40	KHAB	
COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC	409162599	GGZQNKFQFFKFIU-ZDLGFXPLSA-N	596.399	3.835	0	40	KHAB	
COc1ccc(-c2cc3ccc(OCC(=O)N4C[C@@H]5C[C@H](C4)CN4C(=O)CCC[C@H]54)cc3oc2=O)cc1OC	524730679	SLNUSMHAJDMSDR-UTSGNWPNSA-N	532.593	3.715	0	40	KHAB	biogenic
C[C@]1(N(CCNS(=O)(=O)c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)CCS(=O)(=O)C1	575424809	NTYBCIZICMRPJS-IBGZPJMESA-N	610.390	3.847	0	40	KHAB	
O=C1NC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1cccs1)CC2	1548890508	RACGQBHEBKTJDR-BWKNWUBXSA-N	603.713	3.751	0	40	KHAB	
CC[C@H](c1nnnn1Cc1ccc(OC)cc1)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1326071	IKUZXTBTFKTZEC-AREMUKBSSA-N	553.623	3.891	0	40	KHAB	
COc1ccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)Cc2nnnn2Cc2ccc(F)cc2)cc1OC	1373950	GVQKPTCNPZPBSN-UHFFFAOYSA-N	586.624	3.735	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)cc(C)cc2[nH]c1=O	1375313	NFSRWBZMGUFUSI-QHCPKHFHSA-N	532.601	3.577	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccccc1Cl	1800507	LMHZHELUWDQDQW-CNSVBDKNSA-N	503.407	3.732	0	40	KHAB	
COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NC4CCCCC4)C(=O)N23)c1	2967979	BXCKNBOCILPBFO-JOCHJYFZSA-N	519.627	3.865	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1ccccc1F)C(=O)c1snc(C(N)=O)c1N	6462072	PLGGJCMOECNNPK-OAQYLSRUSA-N	527.622	3.660	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccccc1OC)C(=O)c1snc(C(N)=O)c1N	6462170	YDUVDTGQCLPXNL-NRFANRHFSA-N	527.622	3.660	0	40	KHAB	
COc1ccc(C(=O)n2c(=O)oc3c(I)cc(I)cc32)cc1	12951877	ISSXXKHTGDZBAR-UHFFFAOYSA-N	521.048	3.501	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)CC1	26108880	MEMUFDXRGVXHQL-UHFFFAOYSA-N	526.486	3.893	0	40	KHAB	
COc1ccc(C)cc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4cccc(F)c4)sc3n2)CC1	35447117	GOTXXABBFWYKEC-UHFFFAOYSA-N	508.579	3.624	0	40	KHAB	
CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](CC(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712303	WYTBNTYMOWVVMI-DXHIYDNGSA-N	532.600	3.969	0	40	KHAB	biogenic
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cccc(C)c3C)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	100082177	SLOFMFJIESSPBF-UHFFFAOYSA-N	555.722	3.649	0	40	KHAB	
CCCOc1ccc(N2C(=O)C[C@H](NCCCCCCN[C@H]3CC(=O)N(c4ccc(OCCC)cc4)C3=O)C2=O)cc1	100095754	UIZBCCFUSRDCKD-NSOVKSMOSA-N	578.710	3.968	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC	100308125	KNTVTFKUVWXTAH-NLMYKXADSA-N	628.703	3.895	0	40	KHAB	
COc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)cc(OC)c1OC	100335018	RRSNJWWJWQRDQT-QABMSTFYSA-N	601.660	3.729	0	40	KHAB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1	101387802	DYCBCGJEMXOJHO-XZSHTLEFSA-N	518.573	3.847	0	40	KHAB	
COc1ccc(-n2c(SCC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nnc2-c2ccccc2)cc1	103072605	BKSOWHGHZPHKSE-UHFFFAOYSA-N	563.705	3.877	0	40	KHAB	
O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	103100514	XQASIQMISHMZEW-UHFFFAOYSA-N	563.676	3.694	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(I)c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	163627025	TXTSEGPJURGHKW-WQLLJXGDSA-N	685.334	3.888	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	222508860	ZGJLXLFJQARQMR-SANMLTNESA-N	525.646	3.540	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	222764119	IOBCRJZFVAWTMP-SFHVURJKSA-N	585.508	3.698	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223015481	BHHQFQCXALNZDF-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223641070	NYRNFDLVTJNPFL-QHCPKHFHSA-N	531.675	3.604	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223795080	AVISSIGZUOUWPX-HXUWFJFHSA-N	557.644	3.592	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(CN4CCCC4)cc3)Oc3ccc(C)cc32)cc1	224506127	YXQRMXYPIOILTI-NDEPHWFRSA-N	535.666	3.872	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224589622	GYQKRLXFHDKNGT-NDEPHWFRSA-N	581.735	3.945	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224889030	GVWDOJGKFRRIQI-HSZRJFAPSA-N	524.083	3.694	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224974733	TTXPXIYJUAFGKP-HHHXNRCGSA-N	572.678	3.742	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225215257	NQVRZCVOZSGGJV-JOCHJYFZSA-N	552.093	3.601	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225269090	AMVVSFDWFHITKM-JOCHJYFZSA-N	556.498	3.996	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225299102	ONXHMXPPUVDCDY-ZWKOTPCHSA-N	543.517	3.938	0	40	KHAB	
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1C(=O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C	255272909	VGJOYFZLAIERID-CVQXJYBDSA-N	636.867	3.504	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1	408990937	XCDKOLMVOMVVFY-LWUPDDLQSA-N	522.623	3.604	0	40	KHAB	
COc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1I	409211790	NASASOHQDCLOQI-OVCLIPMQSA-N	621.144	3.575	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1ccc(I)cc1	409388491	KIDOBISFMILMFO-UHFFFAOYSA-N	520.776	3.747	0	40	KHAB	
Cn1c(=O)n(CCOc2ccc(CN3CCOC[C@@](O)(COc4ccc(Cl)cc4)C3)cc2)c2ccccc21	585272405	IOUKZNGSZKUSCN-GDLZYMKVSA-N	538.044	3.715	0	40	KHAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)Cc3cccnc3)C2)cc(C)c1Cl	585285985	GEWWPAOOHGKTFX-MUUNZHRXSA-N	514.066	3.956	0	40	KHAB	
CN1CCN(C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)C[C@@H]1c1ccccc1F	643558544	PUUAOLUFAYASCX-HHHXNRCGSA-N	536.692	3.645	0	40	KHAB	
CCC/C=C/C=C/C(=O)O[C@@H]1/C(=C/C(=O)OC)C[C@@H]2C[C@@H]([C@H](C)O)OC(=O)C[C@@H](O)C[C@H]3C[C@@H](O)C(C)(C)[C@@](O)(C[C@H]4C/C(=C/C(=O)OC)C[C@@H](C=CC(C)(C)[C@@]1(O)O2)O4)O3	1529084321	LIPGUSBNMQRYNL-XMWUDJPNSA-N	863.007	3.709	0	40	KHAB	
COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3CCc3ccccc3)cc2c1	1373239	VSUWUHBVPXNSRE-UHFFFAOYSA-N	524.581	3.697	0	40	KHAB	
COc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)n2)cc1	3329701	BTDSXSQDAMBMNI-UHFFFAOYSA-N	527.580	3.686	0	40	KHAB	
CC(=O)O[C@@H]1[C@@]2(C)[C@@H]3CC(C)(C)C(=O)[C@]3(OC(C)=O)C[C@@]2(C)[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@@]21O	5839381	IEQTVHJLWRGNIY-ANWQMKQLSA-N	598.689	3.810	0	40	KHAB	biogenic,in-vitro
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cc(Cl)ccc4C)CC3)cc2c1	6281875	FRFAJNQUMGKIHE-BKMJKUGQSA-N	534.064	3.875	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(C[C@@H]1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1	8676913	KELGVILHUPBCEF-SQJMNOBHSA-N	514.623	3.764	0	40	KHAB	
CCCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1	9390810	MPQYYFGDPBLSHU-UHFFFAOYSA-N	525.631	3.924	0	40	KHAB	
COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(Br)cc4)n3N)[nH]n2)cc1	9487568	QNRRRFBAWNFFPO-UHFFFAOYSA-N	500.382	3.551	0	40	KHAB	
C[C@@H]1C[C@H](N(C(=O)CN2CCC(C(N)=O)CC2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1	10383890	WQHNYCWMAYSYBW-NLFFAJNJSA-N	500.599	3.990	0	40	KHAB	
CCN1CCN(c2nc3ccc(OC(=O)c4ccc(S(=O)(=O)N5CCCCC5)cc4)cc3s2)CC1	12488817	VFTNYSNUFOMQBI-UHFFFAOYSA-N	514.673	3.832	0	40	KHAB	
O=S(=O)(c1ccc(N2CCCC2)c(N[C@H](O)c2cccc(OCc3ccccc3)c2)c1)N1CCOCC1	12498130	DSVUBPZVRKHATG-MUUNZHRXSA-N	523.655	3.990	0	40	KHAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ncc(C(F)(F)F)cc1Cl	12591111	NNCKXUQHKWLHQX-UHFFFAOYSA-N	505.902	3.724	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)cc1C	14153840	AZSCZVRZLLESAO-IBGZPJMESA-N	501.630	3.897	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1	22246971	AUHBBJYXBMBARW-WKMZLRSWSA-N	533.694	3.751	0	40	KHAB	
C[C@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1	22303856	RFWVPCHZKMYVMZ-KRWDZBQOSA-N	507.033	3.816	0	40	KHAB	
Cc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)NCc4cccs4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NCc2ccccc2)c(C)c1	33939975	QRZADRCBMRTNFR-SJNNHYBDSA-N	527.646	3.653	0	40	KHAB	
CCOc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)ccc1O	38145926	NAOWWTZJJXCZQM-IADCTJSHSA-N	559.623	3.614	0	40	KHAB	
O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	100289775	MTGVFWSBSLQVMY-RSXGOPAZSA-N	538.599	3.816	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Br)c3O)c(=O)n2[C@H]1c1ccccc1	100305917	JIDFJGTVGSHEKS-DMVFFGLYSA-N	533.831	3.920	0	40	KHAB	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\NC(=O)c2ccccc2)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	100842083	LEAUFOZCRZZJEZ-JZXRGVEXSA-N	540.645	3.922	0	40	KHAB	
COc1ccc(N2C(=O)[C@H]3[C@@H]4C=Cc5ccccc5N4[C@H](C(=O)c4ccc(OC)c(OC)c4)[C@@H]3C2=O)cc1	103528140	LNQMEVYMPUUNFU-IXDWGBGWSA-N	510.546	3.985	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCSCC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108450576	ZHBHDSZRQFASLO-QFIPXVFZSA-N	555.697	3.631	0	40	KHAB	biogenic
Cc1c(Br)ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c1C	138931461	FNTKDVDMFBOSHX-OAHLLOKOSA-N	567.234	3.504	0	40	KHAB	
O=C(NCCSCc1c(Cl)cccc1Cl)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	216238449	HCTHKTNVCCYJPF-UHFFFAOYSA-N	503.473	3.819	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4=O)cc3)cc2)c1	216402641	JMKZJJCIZKFFKH-UHFFFAOYSA-N	509.584	3.879	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C[C@H](c1ccc(OC)cc1)N(C)S(=O)(=O)c1ccccc1	216511051	KQJNZKCDXAESMZ-HSZRJFAPSA-N	542.610	3.890	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222512545	KGUWCFDMWPRZHG-RUZDIDTESA-N	525.646	3.595	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	222653953	JOFDWVSGNXKFCU-AWEZNQCLSA-N	520.866	3.885	0	40	KHAB	
O=C(NCc1ccco1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223007044	UUPBCJRNRUIWHT-WJOKGBTCSA-N	617.724	3.636	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223066313	XPXVKCYWPBDUIG-VWLOTQADSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223249403	WRVCZARZYFDYEM-SANMLTNESA-N	525.646	3.676	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224322296	HBHXPGHRIIJUQC-AREMUKBSSA-N	565.667	3.917	0	40	KHAB	
COc1cccc(CN(C(=O)COc2ccc(I)cc2)[C@@H](C)C(=O)NCC(C)C)c1	224448813	LJGOPWBFPMFAQL-KRWDZBQOSA-N	524.399	3.868	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224927673	GWTKUSZYLGJGMU-HSZRJFAPSA-N	542.073	3.833	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225156601	BWZUGLMKCVTGCK-RBUKOAKNSA-N	552.093	3.599	0	40	KHAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2ccccc2O1	226073444	BUUQVKHYPOEHHS-AREMUKBSSA-N	598.519	3.960	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260797269	PELLVLZWVPKVDV-QGZVFWFLSA-N	554.507	3.556	0	40	KHAB	
Cc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260877956	HMPZLTRAQDMYDA-JOCHJYFZSA-N	545.702	3.502	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260921104	STDDMLGMNZPNJY-OAQYLSRUSA-N	517.692	3.774	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408765490	WHJFEAMUWDNDFD-ZEKHAJRLSA-N	526.614	3.953	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408768400	IPEZAMBKPCUYJW-MBNKTHEGSA-N	659.296	3.776	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OC)c4OC)c(=O)n32)c1	408780698	IJCCEUQQQPVWQC-KDSDTBODSA-N	541.629	3.900	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(SC)cc1	409120244	YULYOJIJRWYVSZ-AGGMBTAESA-N	584.517	3.629	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1	409143432	NDWVMVRSKDMRDC-FYJGNVAPSA-N	669.469	3.742	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c2=O)=N1	409151488	BTDGSRDOJZIQAS-XCQFLATRSA-N	647.794	3.948	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@@H]1c1cc(Br)ccc1OC	409151658	HPCBPPFPEZJTIB-AURWXAICSA-N	748.652	3.953	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1	409168525	MAGPBSHYNHXIMP-OXIKZWMZSA-N	577.728	3.521	0	40	KHAB	
CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1	409364698	YCLWVGBMVRBXMF-UHFFFAOYSA-N	507.538	3.915	0	40	KHAB	
COc1cccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c1OCC(=O)Nc1ccc(F)cc1	409385826	JPRZXIOPLOGOOG-STZFKDTASA-N	527.574	3.901	0	40	KHAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1)NCc1ccc2c(c1)OCCCO2	643558088	BWZSHYVOBVBVJC-UHFFFAOYSA-N	535.685	3.858	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCc2ccccc21)OCCO3	913446	OBHLZUZDKSUSTL-SANMLTNESA-N	510.529	3.625	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCN(c4ccccc4F)CC3)cc2c1	1382148	OXESTAGBTGZSBP-NDEPHWFRSA-N	539.615	3.817	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3O)c(=O)n2[C@@H]1c1ccc(OCC)cc1	2120449	WEHPTVDQEYQQBK-ZRELAVNMSA-N	573.465	3.674	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)OCC(=O)N2CCc3ccccc32)cc1	3214259	ACCZVULIISBZAV-SANMLTNESA-N	504.608	3.806	0	40	KHAB	
CC(=O)[C@@H](C(=O)NCc1ccccc1)C(c1ccc2c(c1)OCO2)[C@@H](C(C)=O)C(=O)NCc1ccccc1	5004775	RVBXCEBXAMBQTL-KAYWLYCHSA-N	514.578	3.542	0	40	KHAB	
O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1	5706746	XSADEJIPSOWZKA-LOSJGSFVSA-N	501.539	3.523	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@H](C(=O)NC(C)(C)C)c2ccco2)cc1	6075075	VCQAFCXLJBXLNS-QHCPKHFHSA-N	506.538	3.770	0	40	KHAB	
Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCCCC4)cc2)C[S@](=O)C3)c1C	6184161	TYCMJBIGACRHFD-UUWRZZSWSA-N	512.657	3.678	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)CC)c2ccc(OC)cc2)cc1	6462089	WUVZPEOIFZADDJ-JOCHJYFZSA-N	539.658	3.924	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1	6601741	LIQWDKNSPMDCKI-RUZDIDTESA-N	573.631	3.656	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@@H](CC(C)C)C(=O)NC[C@H]3CCCO3)n2)cc1	8687186	UIXLEBSSULPPAF-QPPBQGQZSA-N	508.598	3.531	0	40	KHAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3F)c(F)c2)cc(C(=O)OC)c1	8810764	DCTIXSMNXHMTEH-UHFFFAOYSA-N	504.467	3.591	0	40	KHAB	
CCOC(=O)CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)s1	10382296	SLKLFJUXKXHMPP-UHFFFAOYSA-N	519.070	3.664	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NCCC(C)C)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	12479434	FTNVODZEXGYIJX-QFIPXVFZSA-N	511.623	3.818	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nnc1-c1ccccc1OC	12538845	PBZFDGSARLNVGZ-UHFFFAOYSA-N	515.661	3.879	0	40	KHAB	
COCCn1c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1	12706647	AWCAHQMJCDUBRC-PMACEKPBSA-N	535.736	3.648	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)c(OC)c1	13023568	AVMZZMZEDMCOPQ-SANMLTNESA-N	516.602	3.923	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCC(C)C)c1ccc(OC)c(OC)c1	13030529	KPRORBLAGPIMIN-HHHXNRCGSA-N	525.650	3.607	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1cc(OC)cc(OC)c1	13031933	JXKINKIPQDHBQD-AREMUKBSSA-N	518.618	3.866	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)o2)sc(C)c1C	13496152	HHAFMFPVRAANAN-UHFFFAOYSA-N	510.619	3.694	0	40	KHAB	
CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1	14276704	MUPKESGLJQXULY-UHFFFAOYSA-N	503.024	3.543	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)NC(=O)N[C@H]1c1cccs1	16044582	JDDLWJZJIJJUGD-DEOSSOPVSA-N	525.583	3.889	0	40	KHAB	
CCCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(OCC(N)=O)cc2)s1	16742612	SIOJSOBXEMSKGU-HXUWFJFHSA-N	510.959	3.864	0	40	KHAB	
COc1ccc(CN(C)C(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC	20111588	XRYLDSMHLVCBSS-UHFFFAOYSA-N	528.627	3.883	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(C)cc3C)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	100078068	HDKXPBHQSODIHV-UHFFFAOYSA-N	555.722	3.649	0	40	KHAB	
COC(=O)CC1=NN(c2ccccc2)C(=O)[C@@H]1[C@H](C1=C(O)N(c2ccccc2)N[C@@H]1CC(=O)OC)c1ccc(C(=O)O)cc1	100430476	MUUZZUBBESQRKW-OVTKCHPXSA-N	598.612	3.777	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NC4CCCCC4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100431095	SHQCEMLQVKQECN-PDAGDRRTSA-N	549.712	3.676	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)C(C)C)cc1	101391388	XCJCCVZACHYGEN-PMERELPUSA-N	556.667	3.969	0	40	KHAB	
COC(Cn1c(SCC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)nnc1-c1cccc(S(=O)(=O)N(C)C)c1)OC	103103270	WQMFYWCZWMKUEF-BVYCBKJFSA-N	568.762	3.910	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)ccc1N1CCOCC1	150438346	PGWYCXWKLLLCNN-UHFFFAOYSA-N	699.852	3.596	0	40	KHAB	
O=C(c1ccc2c(c1)OCCOCCOc1ccc(C(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc1OCCOCCO2)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	150482280	RUDHEKPVEXODBM-ANFUHZJESA-N	792.886	3.791	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	222612445	FGVUZYUVWOIGQG-LBPRGKRZSA-N	524.829	3.715	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	222883119	WXIHFTGXFISMLS-XMMPIXPASA-N	521.655	3.713	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	222943137	BFOBUOSJADTKLI-XMMPIXPASA-N	523.655	3.752	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223126824	FBXOILJEZWSZIY-OAQYLSRUSA-N	531.675	3.604	0	40	KHAB	
COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223238163	MAHYVKGDTWZSBA-HKBQPEDESA-N	607.773	3.815	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223665389	OVSLYIFNZMNQDM-QFIPXVFZSA-N	551.665	3.515	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)s1	223693092	ZOVHJYVVYOYGIV-UHFFFAOYSA-N	506.631	3.782	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223963646	TXPJAZZDODFPJD-QFIPXVFZSA-N	568.534	3.947	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224018816	GXYCDNXQLJBGEO-RUZDIDTESA-N	546.734	3.649	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224343426	HWEBCTAOJSZDKX-MHZLTWQESA-N	555.672	3.767	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224409579	KMLXKKQUNZYNLZ-OAQYLSRUSA-N	530.474	3.712	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224495890	ITNIUFXCJQIMFI-FQEVSTJZSA-N	508.084	3.646	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224725031	SPOACCHYOAPZOV-QHCPKHFHSA-N	523.099	3.532	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225317792	AKXJZBVOKWPZEF-AREMUKBSSA-N	562.708	3.703	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)s1	225404185	ALCFIMRJJYKULT-UHFFFAOYSA-N	513.022	3.818	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225410043	XLZHMOWNZLBKLZ-MHZLTWQESA-N	595.718	3.995	0	40	KHAB	
O=C(NCCc1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	225532837	OFZIHZOROPNDEC-OAQYLSRUSA-N	509.603	3.838	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225607846	XQRPVQKJUSQLCI-PGRDOPGGSA-N	541.089	3.814	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225628176	FRKWAGYXGJDONO-XMSQKQJNSA-N	552.093	3.599	0	40	KHAB	
COc1ccc2nc3c(nc2c1)O[C@H]1C[C@H](C(=O)O)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@H]1C[C@@H]1CCCCC3	256068342	IVROMYPOGKZNLP-SLVZAJIVSA-N	554.644	3.717	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260738384	AOJLEASCVYUNSJ-XMMPIXPASA-N	517.692	3.882	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260918128	SLUYLXNFJDWMPN-LJQANCHMSA-N	527.609	3.969	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	260920283	GOKJLDURXYDCCY-OALUTQOASA-N	538.508	3.856	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	260939046	ILTKAKFRXFUQNM-PMACEKPBSA-N	508.084	3.789	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	261017025	VOTUSVSRIHGZBL-RXVVDRJESA-N	524.083	3.837	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)cc(C)c1Br	408678074	BHOPXGNAJODHAC-KRWDZBQOSA-N	515.360	3.636	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2)cc1	408926380	SNDSSPNRENMCEI-UHFFFAOYSA-N	520.611	3.717	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)c(OC)c(OCC)c4)c(=O)n32)cc1OCC	408946560	PAICHBFHLCTYRA-NXAROGRYSA-N	664.518	3.827	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409087171	GRNVLMYBENHCBT-PMPAQKPWSA-N	588.524	3.923	0	40	KHAB	
CCN1C(=O)S/C(=C/c2cc(I)c(OC)c(I)c2)C1=O	409105622	NMYZNHIEJRMQGD-UXBLZVDNSA-N	515.110	3.961	0	40	KHAB	
Cc1ccc(F)c(NC(=O)CN2CC[C@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)c1	2037879467	YCVSKJFMPQSOIK-BUAQGSAMSA-N	576.713	3.754	0	40	KHAB	
CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cnccn2c1C(=O)c1ccc(Br)cc1	707149	DUXPBTICAKBYSO-UHFFFAOYSA-N	513.435	3.695	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)o1	888615	FEJGPPPHWYSITO-HYBUGGRVSA-N	538.605	3.507	0	40	KHAB	
Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	903751	BGBZYMGJOPCDLY-ZEQKJWHPSA-N	532.576	3.759	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c1	8686887	GOUYYZGGLRRORJ-CQSZACIVSA-N	513.959	3.773	0	40	KHAB	
COc1ccc([C@H]2SCC(=O)N2CCN2C(=O)CS[C@@H]2c2ccc(OC)c(OC)c2)cc1OC	9972411	CGOPAQHZDPCHLF-DNQXCXABSA-N	504.630	3.569	0	40	KHAB	
Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2F)c1	12483365	XBRJUQHEEGCSAF-MUAVYFROSA-N	529.616	3.987	0	40	KHAB	
O=C(c1ccc(F)cc1)n1c(=O)oc2c(I)cc(I)cc21	12957546	CSVCIUWLEVRNBP-UHFFFAOYSA-N	509.012	3.631	0	40	KHAB	
COc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCC4)c3)cc2)cc1	13148833	BEBUQKIWEDZXGP-UHFFFAOYSA-N	509.584	3.993	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1Cl)[C@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	13684129	OYJAVPQCOQZFSL-CDLOMYRSSA-N	508.965	3.880	0	40	KHAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21	13765777	XZTAPBJETXIAGB-HOGKFDNTSA-N	522.026	3.579	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	17376505	SFXKFTUAWOGUBW-AJTFRIOCSA-N	567.664	3.573	0	40	KHAB	
Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)cc2)CC1	32127331	GAEDVTOUONNWRJ-UHFFFAOYSA-N	502.596	3.813	0	40	KHAB	
CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)CC1=O	38139408	UDITUFBIHYKING-OALUTQOASA-N	548.503	3.849	0	40	KHAB	
CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O	57641171	XEQDGZNTDJUPIE-UKILVPOCSA-N	506.582	3.995	0	40	KHAB	
CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(-c3noc(O)n3)cc1)n2C)c1ccccn1	60245393	IFNJZUROZYTOFX-UHFFFAOYSA-N	541.568	3.936	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	70705548	MMNUQQYQOPVVFV-VGQFRJMESA-N	554.990	3.776	0	40	KHAB	biogenic
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2c1CCN(C(C)C)C2	97963420	UTELMMIQAVYYCK-QZTJIDSGSA-N	549.715	3.742	0	40	KHAB	
CCOC(=O)C1=C(CN(Cc2ccc3c(c2)OCO3)C(=O)c2ccc(OC)cc2)NC(=O)N[C@H]1c1ccc(OC)cc1	98008899	BCOWVWRJFREZJW-NDEPHWFRSA-N	573.602	3.946	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(Cl)cc3)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	100089549	UAONFBOOVMQIDP-UHFFFAOYSA-N	562.113	3.685	0	40	KHAB	
O=C1C[C@H](N(O)[C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)C(=O)N1c1ccc(Cl)c(Cl)c1	101040284	CTINQXPIMFURQT-IYBDPMFKSA-N	517.152	3.955	0	40	KHAB	
CCOc1ccc(CCNC(=O)c2ccc(Cn3c(=O)[nH]c4cc(OC)c(OC)cc4c3=O)cc2)cc1OCC	102523349	DLKSYBKTQYBANN-UHFFFAOYSA-N	547.608	3.525	0	40	KHAB	
O=C(NCCCCNC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	150374809	ANCOYCDNJXWMLV-ACHIHNKUSA-N	642.712	3.814	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	222576786	PWRINVLDPSDROA-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222651317	VHRQCPSVSIETSX-CYBMUJFWSA-N	551.290	3.685	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	222841444	SFNIQADGELVGAJ-RUZDIDTESA-N	517.692	3.882	0	40	KHAB	
O=C(NCc1ccncc1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223295640	UOSVWTYJPOXBCQ-JGCGQSQUSA-N	614.724	3.568	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223356780	DXFHGWWWLNCPIH-HXUWFJFHSA-N	558.484	3.822	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	223379512	OPFPCZDYKUEMGQ-DEOSSOPVSA-N	527.618	3.583	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	223881045	JPKSVWQJCZQDMT-SFHVURJKSA-N	512.047	3.969	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224003182	IAYKCWNMMHZORD-RUZDIDTESA-N	517.692	3.802	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224087802	NOTNXWFNZARNBX-SFHVURJKSA-N	513.582	3.661	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)ccc2Cl)cc1C	224220231	WFYKHJSHBQCTAZ-UHFFFAOYSA-N	566.101	3.817	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224302891	NARJSVNMFYXYSL-MHZLTWQESA-N	555.672	3.767	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224954309	AVKCZNOYKIEDAJ-QHCPKHFHSA-N	538.110	3.737	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225145169	GNRPTQFXNZMUBX-JOCHJYFZSA-N	524.083	3.757	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225448725	NYAPEFROTZJSBL-SANMLTNESA-N	509.672	3.836	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	225584343	IKVGQHRLXKBRLV-NRFANRHFSA-N	631.723	3.997	0	40	KHAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NCc1cccnc1	408624572	SVGDRXNKDNGYFL-UHFFFAOYSA-N	500.580	3.846	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O	408641184	KZXOKTVLLBRIAZ-ISAJOVNSSA-N	508.958	3.843	0	40	KHAB	
COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(OC)cc4)cc3)C2)cc1	408656321	NHSQOLHESDVTJI-IBGZPJMESA-N	518.522	3.809	0	40	KHAB	
COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)c1	408658676	VELPZRHNYBVTKJ-HXUWFJFHSA-N	503.507	3.702	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)c(C)c3)CC2=O)cc1	408660819	LOPWHNOZFNRXKL-LUXPMYKFSA-N	512.562	3.520	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1Br	408767321	FQZOXJWVQLHXBP-BHSBJAHRSA-N	591.505	3.564	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	408820096	VBSSAJWXTALPSZ-IGSWSUAKSA-N	573.067	3.876	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccs4)c(=O)n32)c(OC)c1	408975607	BFIRHLXMRXNGFS-DLBLZJNESA-N	517.632	3.953	0	40	KHAB	
O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409063008	FKERQWBHSCBRSK-UHFFFAOYSA-N	586.508	3.713	0	40	KHAB	
CCN1C(=O)/C(=C/c2cn(CC(=O)NCc3cccs3)c3ccc(Br)cc23)NC1=S	409124802	LTURIULNPMZKQC-IUXPMGMMSA-N	503.447	3.859	0	40	KHAB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(Cl)cc2)ccc1OC(C)=O	409377073	GBUJHORGDQGBMG-CLJLJLNGSA-N	643.985	3.682	0	40	KHAB	
CCOC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c2ccccc21	409377291	HPKMZBHUTNMCQV-QRVIBDJDSA-N	503.580	3.826	0	40	KHAB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	409385299	JBGZFPLDPGTXMZ-REZTVBANSA-N	540.344	3.626	0	40	KHAB	
COc1cc([C@H]2CC(=O)N=C3N=CNN32)c(Br)cc1OCc1ccc(Br)cc1	409387306	PQEAMPDONXPGLQ-OAHLLOKOSA-N	508.170	3.975	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c1	409409893	RTRJUHJGZOBBIB-LJQANCHMSA-N	561.682	3.915	0	40	KHAB	
O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1	643559547	RDQCLMGIIMMGPX-UHFFFAOYSA-N	570.708	3.542	0	40	KHAB	
CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCn3ccnc3C)Cc3ccccc31)N2Cc1cccnc1	2037942848	HUNXJMWBUSNTHP-SXOMAYOGSA-N	500.647	3.795	0	40	KHAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)cc1OCCCn1ccnc1C	2037946949	XVJLTPCMULPGRX-SVBPBHIXSA-N	516.038	3.699	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)Nc3ccc(C(=O)N4CCN(c5ccccc5C)CC4)cc3)CC2=O)cc1	2065174043	VUXGUEYOOFPOEV-HSZRJFAPSA-N	512.610	3.958	0	40	KHAB	
O=S(=O)(Nc1ccc(F)cc1S(=O)(=O)Nc1ccc(Br)cc1)c1ccc2c(c1)OCCO2	3316117	REQUZAAUWWXKIT-UHFFFAOYSA-N	543.392	3.961	0	40	KHAB	
COc1ccc(CC(=O)Nc2nc3c(s2)C[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]3CC(=O)NCc2cccnc2)cc1	4147227	ADXUDYNAWNZYJY-IAKJNDNSSA-N	578.735	3.850	0	40	KHAB	biogenic,in-vitro
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4F)CC3)cc2c1	6176788	XHDKMBSTSNNMNW-HHHXNRCGSA-N	543.578	3.761	0	40	KHAB	
COc1ccccc1CNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)Nc2c(C)cc(C)cc2C)c1=O	8593331	KQJBQLTZAVDKEW-UHFFFAOYSA-N	542.636	3.832	0	40	KHAB	
O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	12137070	UPLZYKGJDVRBCG-UHFFFAOYSA-N	507.612	3.586	0	40	KHAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccccc1Br	12312168	KGRXVWRQUBAOBH-UHFFFAOYSA-N	508.438	3.713	0	40	KHAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1	12479963	BBMZHAGYKBNFBN-VAVYLYDRSA-N	511.626	3.848	0	40	KHAB	
COc1ccc(C)cc1NC(=O)c1cccc(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c1	13134669	ZCFWCCLJELIVSS-UHFFFAOYSA-N	520.611	3.879	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1)c1ccc2c(c1)OCO2	14399759	CMBQFJUYOCLXNC-GOSISDBHSA-N	509.584	3.701	0	40	KHAB	
C[C@@H]1CN(C(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)c(Cl)cc2Cl)C[C@@H](C)O1	15981656	RBBKNCAXKAEJBW-CHWSQXEVSA-N	519.378	3.726	0	40	KHAB	
Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@@H]2[C@@H]2CCCN21	16009855	XVLANHLWJJOTKO-DDOIHHOZSA-N	500.780	3.842	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccccc2F)cc1	22323910	OXFJJJVTQAQPRL-SFHVURJKSA-N	504.605	3.610	0	40	KHAB	
CC(C)(C)NC(=O)[C@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)C=C[C@]12O3	33939855	IBMKJQDYGWCIDC-KUOMHSFESA-N	508.018	3.934	0	40	KHAB	
Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)NCC(=O)O)c(C)c3cc2c1C	70704966	QRBVCSOERDDZGI-XMMPIXPASA-N	543.576	3.725	0	40	KHAB	biogenic
CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3ccc(OC)cc3)N3CCOCC3)cc2)cc1	95568443	JZGFAUSMXWLLQE-MHZLTWQESA-N	539.654	3.698	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2cccc(Cl)c2)cc1OC	100413150	NQMLKBYHRVAQKS-RLWLMLJZSA-N	556.015	3.750	0	40	KHAB	
COCc1nn2c(nnc3c(=O)n(NC(=O)COc4cccc5ccccc45)ccc32)c1-c1ccc(F)cc1	102352581	BUFZDPQMRKJFQM-UHFFFAOYSA-N	524.512	3.694	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)sc2c1CC[C@H](C)C2	102986486	SPXXNKNCUXCSJT-PXNSSMCTSA-N	547.743	4.000	0	40	KHAB	
Cc1cccc(C)c1N1C(=O)[C@@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)[C@H]2C1=O	103152363	ONHOSMOWWQDRKT-DFZDUAMZSA-N	506.566	3.975	0	40	KHAB	
C[C@H](O)CNC(C)(C)CC(=O)N[C@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O	103654076	AYBCFPXLXOLPIZ-IDISGSTGSA-N	567.694	3.637	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1	205912278	WTLKSDGFLOIOHI-HYARGMPZSA-N	509.584	3.680	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	222374067	LSYJFNIWMVSJAB-QFIPXVFZSA-N	507.656	3.916	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222518302	VIWYFAPEYOPPRC-FDDCHVKYSA-N	524.083	3.837	0	40	KHAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c2ccccc2O1	222653364	OBLLGRMSZQXGLS-GDLZYMKVSA-N	571.655	3.655	0	40	KHAB	
Cc1cc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)ccc1Br	223114415	RJTPMMNKIAXWPW-IBGZPJMESA-N	552.535	3.898	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223434197	UKXPGWRUUDNDCY-HXUWFJFHSA-N	549.999	3.687	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223902454	DDQYIMYNNSMOLS-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224464816	CUKPOBBNMRIHIN-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)N(C)C)c1	224695394	KAHMZWMJDYLKOM-FQEVSTJZSA-N	567.550	3.621	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224742206	LQJUHXGQYNGJJN-IBGZPJMESA-N	550.519	4.000	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224835177	ZUANMNSPJKJEBV-GOSISDBHSA-N	538.066	3.558	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224876061	QSDQJZOGYTZXJL-HXUWFJFHSA-N	521.655	3.714	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	225025671	CBXIAERXDJKUGV-JOCHJYFZSA-N	643.759	3.868	0	40	KHAB	
CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1ccc(Cl)c(C(F)(F)F)c1	225424848	ZNNCWFWBBPEYIO-UHFFFAOYSA-N	504.958	3.989	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225580674	XSEGDUWQGXESKC-WMZHIEFXSA-N	508.084	3.991	0	40	KHAB	
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c(C)n1-n1cnnc1	225586398	JNQBEOREGBPPDP-BJKOFHAPSA-N	504.595	3.543	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225603782	QDAAGYBGIMQKKT-XMSQKQJNSA-N	552.093	3.947	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225682145	FPFFMPROQCPLDL-FOIQADDNSA-N	540.469	3.860	0	40	KHAB	
C[C@@H]1O[C@H](NC(=O)c2ccc(Br)cc2)[C@@H](NC(=O)c2ccc(Br)cc2)O[C@H]1C	252013422	UKPGDVKOWKJPEK-HIGYNYDNSA-N	512.198	3.847	0	40	KHAB	
Cc1cccc(C)c1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260877854	HCTPGYJWKUDFQR-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260918362	GHWRQIHBLGXCTE-UTKZUKDTSA-N	538.066	3.557	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	261047003	LIZIITXEWORSLZ-SJORKVTESA-N	589.471	3.528	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)c1	408704345	MHYWQQMLCGHCCR-IBGZPJMESA-N	559.666	3.669	0	40	KHAB	
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)cc1	408925120	JUMWJFSOZWCXOI-IBGZPJMESA-N	501.630	3.897	0	40	KHAB	
O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409063226	IZWLLQOWTGXLHM-UHFFFAOYSA-N	556.084	3.647	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccnc(NC(C)=O)c3)CCO2)C1=O	643557009	SFLOBKYTJYIYJL-GDLZYMKVSA-N	522.646	3.685	0	40	KHAB	
CN(C)c1cccc([C@H]2CCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)n1	643558949	XEMPCLOEMINEIK-AREMUKBSSA-N	533.717	3.815	0	40	KHAB	
CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)Cc2ccc3c(c2)OCO3)Cc2ccccc21	1615081046	YLFGIERVIXERHW-UHFFFAOYSA-N	500.599	3.640	0	40	KHAB	
O=C(NCc1ccccc1)[C@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	931955	WZSFUNWQWGDVNG-KCWPFWIISA-N	501.562	3.636	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCN(CC)C2	3007039	SVHWMMGXCVIUTC-UHFFFAOYSA-N	505.662	3.730	0	40	KHAB	
O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1ncc(Br)s1	3331842	HHLYDXITIISJGR-UHFFFAOYSA-N	502.393	3.563	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1ccccc1OC)C(=O)c1snc(C(N)=O)c1N	6462074	CDYMEQDEURENHR-JOCHJYFZSA-N	539.658	3.530	0	40	KHAB	
O=C(COc1ccc(Cl)cc1Cl)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCCC2	9411398	PPKHSZRRWNJLMR-CYBMUJFWSA-N	517.456	3.868	0	40	KHAB	
Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1	12480221	VYXDVVHYPRUKBX-CUNXSJBXSA-N	501.562	3.949	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC(C)(C)C)c1ccc(OCC)c(OC)c1	13029231	QFHFAPUJEVNTSM-AREMUKBSSA-N	525.650	3.750	0	40	KHAB	
COc1cc([C@@H]2[C@H](C(=O)OCc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCc2ccccc2)ccc1O	15306699	IFDAJMORJMNCKW-KMFVSHEXSA-N	518.562	3.927	0	40	KHAB	
COc1ccc([C@H](CC(=O)NCCc2ccc(OC)c(OC)c2)N(C)S(=O)(=O)c2ccccc2)cc1	19935846	YOAWNTNMRADWPG-DEOSSOPVSA-N	512.628	3.823	0	40	KHAB	
O=C(NCC(=O)N1CCOC12CCN(c1ncc(C(F)(F)F)cc1Cl)CC2)c1ccc(Cl)cc1	20365824	VFHAJODRWIWVPC-UHFFFAOYSA-N	517.335	3.993	0	40	KHAB	
COc1ccc(CN2CCN(C(=O)c3cc(-c4ccc(Br)cc4)[nH]n3)CC2)c(OC)c1OC	20531698	TZHLVCVFIQGPRR-UHFFFAOYSA-N	515.408	3.823	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3)CC2)cc1Cl	22246783	KOJOCCNTXAADJG-XMMPIXPASA-N	514.047	3.587	0	40	KHAB	
Cc1cc(C)c2c(O)nc(SCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)nc2n1	24754730	PPMKBTWUSKIHSJ-UHFFFAOYSA-N	501.634	3.561	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCc1ccc(Cl)c(Cl)c1	38756261	TWGNUJWVXXHNEK-UHFFFAOYSA-N	505.445	3.895	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	59852895	MXHGDILNRHRUGG-UHFFFAOYSA-N	544.655	3.708	0	40	KHAB	
CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1	97963821	VRPPHROUSSAILC-GOSISDBHSA-N	530.603	3.968	0	40	KHAB	
Cc1oc2cc3oc(=O)c(CC(=O)N[C@H](C)C(=O)N[C@@H](Cc4ccc(Cl)cc4)C(=O)O)c(C)c3cc2c1C	102497246	QGJYMDGLIUFPFT-QRQCRPRQSA-N	538.984	3.977	0	40	KHAB	
CN(c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c1)S(C)(=O)=O	113638620	ZDGSAFNJRHYQSC-UHFFFAOYSA-N	534.487	3.570	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222614135	OITORPGQCULPDN-SFHVURJKSA-N	578.062	3.855	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	223575235	PTHXQJCSSRQOGA-OAQYLSRUSA-N	511.619	3.883	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	223989441	NJYVYBXTAKTFGS-CQSZACIVSA-N	550.892	3.975	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224129073	MVVVORYOHSQQAS-QFIPXVFZSA-N	536.094	3.981	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224262891	GGEREDPHZGQXEJ-HSZRJFAPSA-N	517.692	3.883	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224265341	USROQKCOHUHLKR-AREMUKBSSA-N	527.687	3.830	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	224382226	NBGIEZNTEORUBW-UHFFFAOYSA-N	589.711	3.775	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224722260	RVFWWXVFIXGOJB-JOCHJYFZSA-N	512.047	3.825	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224972565	ASTKLMMIKONYKV-AREMUKBSSA-N	583.682	3.528	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	225067791	UFIICAQSKJGVAZ-QFIPXVFZSA-N	517.692	3.618	0	40	KHAB	
COc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1OC	225162354	GITVENNDRXMUTL-UHFFFAOYSA-N	503.389	3.593	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225518620	AIXVLIQWXPQJLY-MUUNZHRXSA-N	529.662	3.846	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225623607	MNNZCMPCHGIEJR-VGOFRKELSA-N	512.047	3.967	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225654782	KLNHIQQBHOWGPJ-HOYKHHGWSA-N	519.639	3.516	0	40	KHAB	
CC1CCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCc3cccnc3)n2)CC1	225940315	PYVBSJTXHWQUDL-UHFFFAOYSA-N	502.692	3.921	0	40	KHAB	
COC(=O)c1ccc([C@@H]2[C@H](C(=O)OCc3ccccc3)C(=O)C[C@@](C)(O)[C@H]2C(=O)OCc2ccccc2)cc1	253572263	PZDBGZGMONOKOY-ACXCVDCASA-N	530.573	4.000	0	40	KHAB	
CO[C@H]([C@H](C)C(=O)O)[C@H](C)[C@@H]1O[C@]2(C[C@H](O)[C@@H]1C)C[C@](C)([C@@H]1CC[C@](C)([C@@H]3O[C@H]([C@@H]4O[C@](O)(CO)[C@H](C)C[C@@H]4C)C[C@H]3C)O1)CO2	255984773	LBWGERMKHCBCHA-KESBWAIWSA-N	656.854	3.740	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260764484	UEFOVXVEMBPSGU-LJQANCHMSA-N	524.083	3.837	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260823715	ZGNFNRUNSKXWLF-GOSISDBHSA-N	522.067	3.591	0	40	KHAB	
Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1	408579733	OOXIGLVKVVBCII-GCJKJVERSA-N	544.446	3.732	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2cccc(NC(C)=O)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408606323	IIGSKYRBAZWRNN-UHFFFAOYSA-N	513.572	3.505	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCn1ccnc1)c1cc(Cl)cc(Cl)c1	408617512	BILJRRXHGQFCCF-UHFFFAOYSA-N	511.431	3.909	0	40	KHAB	
Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408683710	NMYBEKFJEOASBS-FQPNBZCCSA-N	523.811	3.724	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C(=O)O)ccc3Cl)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408872478	FDULJDJJKZOQKR-ZMUHTPIZSA-N	532.405	3.825	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408942856	RVJZHNZFUSJOQP-NQDYMZAQSA-N	692.528	3.662	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccccc1OC	409101049	OZVAWXQDJWNTCG-QFVBLGFASA-N	540.483	3.875	0	40	KHAB	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C3\C(=O)Nc4ccc(Br)cc43)c2=O)=N1	409114891	QYWTVKBOJWXCHE-GOBJLOIFSA-N	572.868	3.925	0	40	KHAB	
COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(C)c(C)c4)cc3)C2)cc1	409169211	OVJNGIJHBJRIOV-QFIPXVFZSA-N	501.583	3.999	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1	409390091	JEMCJJXBZSJEKF-UHFFFAOYSA-N	502.633	3.617	0	40	KHAB	
CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)c3nc4ccccc4n(C)c3=O)CC2)C1=O	643562388	KFHWZAGNIQULDZ-UHFFFAOYSA-N	516.642	3.810	0	40	KHAB	
CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(-c3ccccc3)cc2)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C1=O	643580776	UNCDVXZDSOAMOU-LQJZCPKCSA-N	664.759	3.711	0	40	KHAB	
COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C[C@H]1CCCO1	895663	ZHCWCFJQLUBHOZ-GOSISDBHSA-N	511.600	3.710	0	40	KHAB	
COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4cccc(OC)c4)CC(=O)N32)cc1	2125205	KVBGDUJHHDOEQI-LBNVMWSVSA-N	509.562	3.848	0	40	KHAB	biogenic
CCCCNC(=O)C[C@@H]1N=C2c3ccccc3N=C(S[C@H](CC)C(=O)Nc3ccc4c(c3)OCO4)N2C1=O	2968083	WLJSULAMRLLBBP-SIKLNZKXSA-N	535.626	3.831	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=S)N2Cc2ccccn2)cc1	4762283	QRXQWTXLJCEIDQ-HSZRJFAPSA-N	518.595	3.798	0	40	KHAB	
CCOc1cc(C(=O)O[C@H](C)C(=O)Nc2cc(OC)cc(OC)c2)ccc1OCC(=O)N1CCCCC1	12630815	FNRPRPVKQUIVMU-GOSISDBHSA-N	514.575	3.678	0	40	KHAB	
C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccccc1	13109358	XUZLFLFFCZPAJE-MRXNPFEDSA-N	516.522	3.969	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1	14399465	CPGPSCRLYMGAMG-UHFFFAOYSA-N	517.387	3.752	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4F)CC3)cc2c1	19973334	YNHPLTDCSTZICA-DEOSSOPVSA-N	505.598	3.719	0	40	KHAB	
CC(=O)N[C@H]1[C@@H](OC(=N)C(Cl)(Cl)Cl)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]1OC(=O)c1ccccc1	77269527	KXEHVNPBAPICIP-ZKPRYKGHSA-N	557.814	3.920	0	40	KHAB	in-vitro
O=C(COC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cs2)c1)c1ccc(Br)cc1	98003577	ZKVARJTUOHRCSR-UHFFFAOYSA-N	593.477	3.824	0	40	KHAB	
COc1ccc(N2C(=O)/C(=C/N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c3ccccc3C2=O)cc1	102919056	XORMEOJRKDLLEW-PEVRBXMOSA-N	529.618	3.841	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	103863502	LKHXTRTWRIHADA-QPWQWLJXSA-N	556.640	3.961	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)cc1OC	140121392	DEOHGTWNGOBGEM-UHFFFAOYSA-N	551.665	3.854	0	40	KHAB	
C[C@@H]1CN(C(=S)S[C@@H]2CC(=O)N(c3ccc(Br)cc3Br)C2=O)C[C@@H](C)O1	215686185	YIWMFZZHSQXAGI-GPCCPHFNSA-N	522.284	3.971	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	222561590	IEMCHZPHVFEAKW-RUZDIDTESA-N	546.064	3.940	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222662966	JZWIXTIKWSTMSC-VWLOTQADSA-N	602.551	3.918	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222784400	ZHVCDRZOTSKOOT-SANMLTNESA-N	565.667	3.773	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222880241	UPABGXOZUPUCPC-MUUNZHRXSA-N	567.708	3.636	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223236870	WBWCTYIEDWLBOX-LJAQVGFWSA-N	563.720	3.798	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223764082	FXLUEXHRYHQVNY-SFHVURJKSA-N	502.036	3.667	0	40	KHAB	
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)Nc1nnc(-c2ccccc2)s1	223892926	ZBQCATTYIJHLSQ-UHFFFAOYSA-N	508.581	3.810	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccccc3Cl)cc2)cc1OC	223925626	AQDSLMBVYBIASR-UHFFFAOYSA-N	504.992	3.991	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224257108	OPJIOGBDLPPNFY-XMMPIXPASA-N	545.702	3.644	0	40	KHAB	
O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224282065	JJGOLNXONJLEFU-UHFFFAOYSA-N	578.112	3.515	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccc(C)c(C)c2)cc1	224285114	ATUIMFADKRQIPA-UHFFFAOYSA-N	585.748	3.787	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	224586431	ZDMPMQNTIYSOCP-MUUNZHRXSA-N	551.709	3.936	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	224635816	WTIMCPCAPBAOOH-JOCHJYFZSA-N	523.655	3.834	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224685473	ZGWCJHUFUKLRTO-INIZCTEOSA-N	589.350	3.920	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224843723	FOQIVQKLFPVWLE-GOSISDBHSA-N	512.047	3.969	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224876101	QSDQJZOGYTZXJL-FQEVSTJZSA-N	521.655	3.714	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225380484	HFFAVRTXEIXIGM-XMMPIXPASA-N	521.655	3.714	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	225412106	NGYRIXZMJGOYOF-FGZHOGPDSA-N	517.692	3.882	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225511563	QGTPMICEUUWDSD-ZJSXRUAMSA-N	545.702	3.992	0	40	KHAB	
O=C(CC1(COc2ccc(Cl)cc2)CCN(C(=O)c2ccc3c(c2)OCO3)CC1)N1CCOCC1	257340550	ZGRGCHBRSLPLOP-UHFFFAOYSA-N	500.979	3.619	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260810943	UHQCBCQFWHCRFI-LJQANCHMSA-N	506.068	3.891	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	260873438	GAPWPFFHVPLMFN-XMMPIXPASA-N	501.693	3.903	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1	408616379	YGQCBPWBPPKDCJ-UHFFFAOYSA-N	530.384	3.653	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)c(Cl)c1	408913942	VJGULRJZMGOUKY-UHFFFAOYSA-N	520.460	3.573	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCC(C)C)CC2=O)cc1	409140173	FMCBVHBOQWRFQC-KRWDZBQOSA-N	502.409	3.900	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)N5CCCC5)c(OC)c4)c(=O)n32)c1	409157757	WKHGYJXDXFNILX-DFXMODJXSA-N	638.746	3.892	0	40	KHAB	
O=C(Cc1ccccc1)N(CCc1c[nH]c2ccccc12)C1(C(=O)NCCCN2CCOCC2)CCSCC1	575443896	UCJRIXKYGFWOSF-UHFFFAOYSA-N	548.753	3.886	0	40	KHAB	
CCc1nccn1CCCOc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)c(F)c3)C2)cc1OC	585281501	KJOUHYVGZFQIKX-MUUNZHRXSA-N	531.600	3.844	0	40	KHAB	
CN1CCN(C(=O)CCCn2cccn2)CCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1=O	643581683	QFTQGIVEQRPJFY-UHFFFAOYSA-N	524.625	3.704	0	40	KHAB	
Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)N3CCN(c4ccccc4F)CC3)cc12	1382035	PHFKGVXJQAALRR-AREMUKBSSA-N	513.577	3.823	0	40	KHAB	
COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCc4ccc(OC)cc4)CC(=O)N32)cc1	2094161	MYSLWAXOJWKEKO-WNJJXGMVSA-N	523.589	3.891	0	40	KHAB	biogenic
COc1cc(OC)c(NC(=O)[C@H](CC(C)C)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1Cl	2130815	MECMKPWWZQRFON-UWVAXJGDSA-N	517.026	3.701	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2992542	FGJCKDZFEFGXMR-VZIOXZNFSA-N	573.465	3.587	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	6227746	RTFZEHHXRZCAHS-MKWGYRPRSA-N	558.612	3.854	0	40	KHAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1	6631955	KTKKTYLFACXULQ-NGOKVRLYSA-N	578.695	3.934	0	40	KHAB	
CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)sc2cc(C(=O)OC)ccc21	9393354	DBSBOSUKBFIDBH-JPUQDIAOSA-N	501.630	3.671	0	40	KHAB	
C[C@H]1C[C@H](C)CN(CCCNC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)C1	9694781	BALQRXXXRFCHLD-SFTDATJTSA-N	504.672	3.737	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccccc2OC)cc1	11852502	ATGIICGLKNDRQS-UHFFFAOYSA-N	535.582	3.706	0	40	KHAB	
CC(C)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccn2C)cc1	12480312	YHSIKSXHLOBRKB-QDPGVEIFSA-N	514.630	3.963	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)o1	12482423	LRKMRVVEKMZXJZ-QDPGVEIFSA-N	515.614	3.749	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2cccnc2)c(OC)c1	13030914	KIEZTBNLLUUZMP-HHHXNRCGSA-N	516.602	3.780	0	40	KHAB	
O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F)Nc1cccc(Cl)c1	59671374	JUGYBRPXOJXLFH-RDJZCZTQSA-N	532.844	3.955	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59852036	AHWHNYQBBUUJGN-UHFFFAOYSA-N	583.732	3.616	0	40	KHAB	
CCN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(OC)cc1)CC2)[C@H]1CCS(=O)(=O)C1	97979580	YXBQCMLWMKVLSM-UZLGTAQGSA-N	534.634	3.923	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)ccc1Cl	97980198	HSBFVLICCWRWIJ-CPNJWEJPSA-N	540.038	3.976	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1	100094972	CPHTVSLSFHNONR-UHFFFAOYSA-N	542.485	3.940	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)cc1OC	100276639	BMBQLPWXVNCGIV-LJAQVGFWSA-N	602.648	3.863	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)c(OC)c1	100335669	YXNZYOUFVVLSCT-WTYVLRPYSA-N	547.587	3.657	0	40	KHAB	
O=S(=O)(c1ccc(OC[C@H](O)CN2CCN(C3CCCCC3)CC2)cc1)c1ccc(OC[C@H](O)CN2CCN(C3CCCCC3)CC2)cc1	150511263	RXKPPCNIRMLABW-KKLWWLSJSA-N	698.971	3.899	0	40	KHAB	
Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4ccc(Br)cc4)CC3)CC2)c1C	215977380	RSZIFLALKKJBIT-UHFFFAOYSA-N	534.520	3.957	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222517743	VQEDBGBTCFRGGA-PXDATVDWSA-N	517.692	3.800	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	222609922	DNEPVEMYMJMVCD-HXUWFJFHSA-N	527.618	3.501	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222671397	ACLJNCGLOLWOLI-SANMLTNESA-N	600.535	3.804	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223083065	AKGGYOZNULIEDV-LJQANCHMSA-N	500.448	3.621	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223752468	STZGCPYLNAUBIA-LJQANCHMSA-N	521.630	3.987	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223913015	PZFROJOPGTWKEI-HNNXBMFYSA-N	562.889	3.951	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224033847	LNTOASQWLNBGKO-FQEVSTJZSA-N	533.666	3.857	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224372547	MUZPMSIGDDJMGB-UHFFFAOYSA-N	683.590	3.856	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224535246	JDLYMWWIADQFOO-QFIPXVFZSA-N	585.508	3.637	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224537387	JYZDHOSCOVGZKT-AREMUKBSSA-N	601.697	3.990	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224608555	JALNKRXUWIOGOH-NRFANRHFSA-N	514.475	3.745	0	40	KHAB	
CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nnc(SCc4ccccc4)s3)c2)CC1	225006405	OWEMUVXOYWVLMI-UHFFFAOYSA-N	524.093	3.672	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225359861	GVPCOTQKLGVRMN-RTBURBONSA-N	524.083	3.755	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	225446974	ZPDGMMDJNROBRK-IBGZPJMESA-N	574.497	3.816	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	225579455	OAOCMFJCPJYEBT-HHHXNRCGSA-N	521.683	3.764	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225601564	MKNBUHUXEJOHCH-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCO2	225625338	IEEVEAKVRJIUKG-INIZCTEOSA-N	558.484	3.820	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225637568	CMCVBECXIZUGNE-DEOSSOPVSA-N	554.068	3.651	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl	226072764	RIKAPTKOSUSYOX-UHFFFAOYSA-N	620.193	3.725	0	40	KHAB	
COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@H]3C23C(=O)OC(C)(C)OC3=O)cc1OC	248296004	XDQKYJCGUJYQAH-ZLNRFVROSA-N	520.582	3.998	0	40	KHAB	
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCCN(C(=O)c4ccccc4Cl)C3)n2)[nH]n1	257277688	NYZSHSIYZAVGMO-LJQANCHMSA-N	509.058	3.752	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	260765876	SOLZKHYSULMZFK-AREMUKBSSA-N	525.646	3.540	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)C)c2ccccc2OC)cc1	260771633	WRMZXNAKKIUPLY-JOCHJYFZSA-N	583.707	3.850	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccc(Cl)cc2)cc1OC	260901841	OLSHGPYJROUBBM-IBGZPJMESA-N	533.002	3.509	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260904899	FFLQTUDBQBMPTD-OFVILXPXSA-N	575.728	3.735	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	260969429	METOZKGRVBUEJK-JPYJTQIMSA-N	524.083	3.837	0	40	KHAB	
O=C(Nc1ccc2c(c1)OCO2)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	408598143	XKLINBPULYKARH-IBGZPJMESA-N	503.374	3.706	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4cccc(C)c4)CC3)cc2)c(OC)c1	408680544	NGMJMOQOCZMSNJ-UHFFFAOYSA-N	587.720	3.994	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408682370	GEIRFWLVNCCHII-RAGBBULCSA-N	539.426	3.882	0	40	KHAB	
C[C@@H](C(=O)NCCSCc1ccc(Cl)cc1Cl)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704736	RZOVKRWMNFCMQP-AWEZNQCLSA-N	519.472	3.969	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(I)c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1	408728339	JVVHOKXWDOIDLV-ACEGTKJHSA-N	655.308	3.880	0	40	KHAB	
CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)cc1OC	409037149	SNWDUHHSDAMTJM-WVWKGNOCSA-N	557.466	3.968	0	40	KHAB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)OC)c(I)c3)C2=O)cc1	409085631	CHRBSYBUMGGOAU-YBFXNURJSA-N	596.399	3.917	0	40	KHAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)N(CC(=O)OC)C2=S)cc1	409134777	PWGITBVFLMPYFA-XYGWBWBKSA-N	546.649	3.810	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC	409165737	BBILJUDUWBIRJY-UFWORHAWSA-N	640.408	3.645	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1I	409237041	VFLDXBFOUMWSEY-NTEUORMPSA-N	631.226	3.911	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)ccc3OC(=O)c3ccc4c(c3)OCO4)C2=O)o1	409410430	XCANTQAWPWDWBX-MFOYZWKCSA-N	524.869	3.760	0	40	KHAB	
CCCn1nccc1C(=O)N1CCO[C@](COc2ccc(F)cc2)(CC(=O)N(C)Cc2ccccc2)C1	585287484	XZFXLSJXFMSJMQ-MUUNZHRXSA-N	508.594	3.771	0	40	KHAB	
O=C(c1csc(Cc2ccccc2)n1)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1	643554987	VYHSABIOBZPTJK-MUUNZHRXSA-N	505.640	3.867	0	40	KHAB	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H](O)C[C@@H]3OC[C@]3(OC(C)=O)[C@@H]2[C@@H](OC(=O)c2ccccc2)[C@@]2(O)C[C@@H](OC(=O)[C@@H](O)[C@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	1529376848	RCINICONZNJXQF-QNUJZVBSSA-N	853.918	3.736	0	40	KHAB	
CCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCC)=C(C)N=3)cc1	2176317	MGEZGEJFLUYTEJ-LBKCIFGTSA-N	536.650	3.994	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1cccs1	2189857	QDDWALIBJGJDJU-WLJFKGHSSA-N	520.588	3.818	0	40	KHAB	
CCCCN(C(=O)CSc1nc(C)nc2sc3c(c12)CCC3)c1c(N)n(CCCC)c(=O)[nH]c1=O	2643193	UNZXRFJTIBJSDN-UHFFFAOYSA-N	516.693	3.646	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc3ncccc3c2)cc1	6245091	SCKKIBRKIRTGLO-QFIPXVFZSA-N	516.627	3.984	0	40	KHAB	
COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccc(NC(C)=O)cc2)nc(C)n1	8622933	UEIVEUQJSAAIRX-HOKHCIIBSA-N	535.670	3.575	0	40	KHAB	biogenic,in-vitro
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2F)cc1	12483095	KPBPAIUDBLUTHE-IDISGSTGSA-N	517.561	3.649	0	40	KHAB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	35178130	SUJJRTIXIKLLFV-FCKOQQNDSA-N	507.011	3.852	0	40	KHAB	
COc1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccc(O)cc6)[C@H]45)[C@@H]3C2=O)cc1	35982103	HUWXDLTXHKPPLB-NUNROCCHSA-N	506.605	3.829	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c(OC)c1	38145820	YFSZJJVQGYAVLW-HFZDXXHNSA-N	537.638	3.565	0	40	KHAB	
Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c12	57643232	LHIAOSUBPHKVGP-UHFFFAOYSA-N	512.545	3.942	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	60018568	UMNSXGODVSXDLZ-MRXNPFEDSA-N	584.507	3.765	0	40	KHAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4sc(C)c(C)c4c(=O)n3C)cc2)nc(C)n1	100883128	YSIVORIWRDZITQ-UHFFFAOYSA-N	544.684	3.550	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)c(C)c1	103000492	NYOYMFTVENDNPT-UHFFFAOYSA-N	545.683	3.723	0	40	KHAB	
CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1	103044373	FBKBGOKMIUAHDK-SANMLTNESA-N	562.758	3.889	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)cc1	138750660	IKNQVPDIUZLAOM-QGZVFWFLSA-N	502.951	3.840	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	150389290	RAZOAMCZKZXOAB-KRYRSDKMSA-N	637.494	3.594	0	40	KHAB	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C	169302875	LEMYAXKYCOBYOJ-OAGWZNDDSA-N	849.927	3.830	0	40	KHAB	in-vitro
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	222418958	GZQOVJKJEBPXFP-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	222542004	MELSEPSLWGTVJR-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCc2ccc(C)cc2)cc1	222715711	WNRDGPXYIJDBHY-QHCPKHFHSA-N	521.683	3.960	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1	222783843	FNXHGQQORICXNS-LJQANCHMSA-N	574.497	3.816	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1	222807506	MDZYLSXNOSSLNO-GOSISDBHSA-N	548.036	3.846	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccccc2)[C@@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1	223001365	UTBMFJMROCAEOC-NRFANRHFSA-N	506.599	3.867	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223170195	UOVLQNUFOLQRAM-QGZVFWFLSA-N	520.866	3.966	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223307269	WDINVXHXCJNGQB-QFIPXVFZSA-N	508.084	3.991	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223385740	OZCXJSQWURWTBM-HXUWFJFHSA-N	538.066	3.557	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223599592	ZACMUEGHDJGLIU-HSZRJFAPSA-N	517.692	3.800	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223689166	DCBLYKXIKAFNIW-HSZRJFAPSA-N	501.693	3.834	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224177901	HKEDUXNWUVPBDS-VWLOTQADSA-N	565.692	3.736	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224567688	BUIWYMJTTOCPEV-QFIPXVFZSA-N	508.084	3.994	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3cccc(CN4CCCC4)c3)Oc3ccccc32)cc1	224609823	CCBXUWLSQXSNHF-MHZLTWQESA-N	505.640	3.864	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224742323	JADSXNDMZSLBIL-IBGZPJMESA-N	550.519	4.000	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224977826	ZUWZXCUOHMUHGB-HHHXNRCGSA-N	572.678	3.742	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225057585	CKFOSDOZSFPTKB-LJQANCHMSA-N	538.508	3.510	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225123104	UCHZSCWPYWIOSA-NDEPHWFRSA-N	581.735	3.943	0	40	KHAB	
CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccc(Cl)cc3)c3sc(=O)[nH]c3S[C@H]12	248214667	FTAZALCRYXXPFA-FQXXIRCGSA-N	519.044	3.672	0	40	KHAB	
CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CN(Cc3cccc(OC(F)(F)F)c3)CCO2)CC1	257215904	CSDBFVHQECTHDC-VWLOTQADSA-N	525.543	3.538	0	40	KHAB	
CN(CC(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1)S(C)(=O)=O	260725373	VMQAFMTVHYDNMI-VWLOTQADSA-N	514.047	3.618	0	40	KHAB	
Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(C)(=O)=O	260770912	UWXXSAYLKKLWQJ-GOSISDBHSA-N	508.040	3.742	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408605055	MMESOLAXZJVLRH-UHFFFAOYSA-N	544.029	3.593	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)cc2)cc1	408695698	TWPAJNCBDVVVTC-SFHVURJKSA-N	519.670	3.897	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C(=O)N1CCC(C)CC1	408714526	APFVBHUQZKLWBO-UHFFFAOYSA-N	537.729	3.866	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Br)c(OCC(=O)O)c(Br)c3)C2=O)c1	409100031	UJWHCEDZNKENIM-LZYBPNLTSA-N	567.190	3.515	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1OC	409146015	PRNZMCOJWHJQER-HYARGMPZSA-N	681.505	3.753	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(C)n4)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	409160183	DPVNAWXJBTWFHE-MLJBDGAYSA-N	622.725	3.975	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409255395	KAIZIHQXWYDFNG-UHFFFAOYSA-N	579.672	3.707	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(OC)c3OCC(=O)Nc3cccc(F)c3)C2=O)o1	409399482	IYQBJIWFRUKHED-OCKHKDLRSA-N	557.918	3.978	0	40	KHAB	
Cc1ccc(Cl)c(OC[C@@]2(O)CN(Cc3ccc(OCCn4c(=O)n(C)c5ccccc54)cc3)CC[C@@H]2O)c1	585281667	OKFHITRBXQPXNW-JDXGNMNLSA-N	552.071	3.758	0	40	KHAB	
COc1cccc(-n2nnc(C(=O)N3CCN(C(C)C)CCCN(C(C)=O)c4cc(F)ccc4C3)c2C)c1	643557989	DIMHXYYZUJMAGF-UHFFFAOYSA-N	522.625	3.833	0	40	KHAB	
O=C1N[C@H]2CCN(C(=O)CCn3ncc4ccccc43)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037957024	QXEWYQDANSYLHO-SSBOKUKZSA-N	583.733	3.634	0	40	KHAB	
COc1cccc([C@H](C(=O)NCc2ccccc2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	931997	NAWYLLYRAAHSIH-RBJSKKJNSA-N	513.598	3.505	0	40	KHAB	
COc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)cc1OC	2653340	KUZOPUXIFCRRHA-UHFFFAOYSA-N	518.975	3.631	0	40	KHAB	
COc1ccccc1CNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	2938193	ZMZUUABSCSHDIH-OAQYLSRUSA-N	503.418	3.664	0	40	KHAB	
Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cs1	3417585	IEIKXGUWBAGCBC-RTBURBONSA-N	543.667	3.788	0	40	KHAB	
CC(C)C[C@H](CO)NC(=O)C[C@@H]1c2nc(NC(=O)c3ccnc(Cl)c3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222385	YJCSOKJANNGXHI-QJOFGOATSA-N	579.163	3.773	0	40	KHAB	biogenic,in-vitro
CCOC(=O)[C@@H]1[C@H](c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)NC(=S)N[C@]1(O)C(F)(F)F	6147993	LHFYRGWAOVJSKV-BBTUJRGHSA-N	518.941	3.877	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1c[nH]c2ccccc12)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N	6462150	NEGSOUSWQJDKJF-FQEVSTJZSA-N	508.604	3.587	0	40	KHAB	
COc1ccc([C@H]2[C@@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC(C)(C)OC3=O)cc1OC	8768580	XDQKYJCGUJYQAH-RJGXRXQPSA-N	520.582	3.998	0	40	KHAB	
CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	13679776	NIPPNQLWIRIXQN-UQBPGWFLSA-N	507.612	3.951	0	40	KHAB	
Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc(I)cc1C(=O)O	16283105	VQSNHJVJJNOUMC-UHFFFAOYSA-N	504.733	3.843	0	40	KHAB	
Cc1nccn1-c1ccc(CNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1	20037267	RHNYSPMPPCEBEX-UHFFFAOYSA-N	529.666	3.617	0	40	KHAB	
O=C(CCCc1cn(CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c2ccccc12)N1CCCCC1	20650903	FBMBGCAWTYQAQH-GDLZYMKVSA-N	530.669	3.918	0	40	KHAB	
CC[C@H](C(=O)c1ccc(Br)cc1)[C@@H]1[C@H](C(=O)NNC(=O)c2ccccc2)C(=O)OC1(C)C	33821693	YHTDVJFMMZIRJP-IPMKNSEASA-N	501.377	3.687	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	59651471	LWSBNFCEHRZCJQ-UHFFFAOYSA-N	546.598	3.572	0	40	KHAB	
CC1(C)CCc2c(cc(OCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c3c4c(c(=O)oc23)CCCC4)O1	70708525	FRDWEVWGKLQKJD-MOPGFXCFSA-N	530.621	3.962	0	40	KHAB	biogenic
C/C=C(\C)[C@@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c1C	77257375	ZIBGPNICZWZARG-GLIUIGGNSA-N	561.716	3.958	0	40	KHAB	biogenic,in-vitro
CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1	97981541	SUWNXWLMTFNEQI-UHFFFAOYSA-N	535.619	3.577	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC(C)(C)C)c1c[nH]c2ccccc12	100325749	BOUIDPYTKNCCHZ-JOCHJYFZSA-N	534.642	3.925	0	40	KHAB	
CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)O[C@@H](C)C(=O)N2CCCC2)cc1	102975558	HLDLWLVAQSCKFF-HNNXBMFYSA-N	525.421	3.816	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(OC)c(OC)c(OC)c4)c(=O)n32)cc1	104945243	OXNGIHSPYLLUPC-CSJROMOCSA-N	571.655	3.908	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(Cl)cc3C)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	113635139	IXDGZRBJAIYDKY-UHFFFAOYSA-N	576.140	3.994	0	40	KHAB	
CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)NCC(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	150381732	YAKQZSLOIXXSML-IHLOFXLRSA-N	661.752	3.965	0	40	KHAB	
O=C1NC(=S)N(c2ccc(F)cc2)C(=O)[C@@H]1C(c1ccc(Br)cc1)[C@@H]1C(=O)NC(=S)N(c2ccc(F)cc2)C1=O	150471324	ITYDHTZXBZSSSM-NHCUHLMSSA-N	643.491	3.939	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)CC1	222594546	HQFOBYLEBYSJLU-UHFFFAOYSA-N	520.051	3.553	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222651477	ZAKBWCVFSPOVSC-HSZRJFAPSA-N	527.609	3.982	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1	222829530	WMZUDZHXBACCRM-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223123190	DMJJBAHDBANVJA-LJQANCHMSA-N	519.973	3.678	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1	223220952	MRJZZEPVTAKPCT-WJOKGBTCSA-N	623.772	3.507	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223896244	XHVQWDOKRPFDHE-QGZVFWFLSA-N	510.031	3.576	0	40	KHAB	
Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)cc1C	224359913	NIEHPRNVQVRWQV-UHFFFAOYSA-N	585.748	3.869	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(CN4CCOCC4)cc3)Oc3ccc(Cl)cc32)cc1	224574068	VYICVRWQTWWXBO-MHZLTWQESA-N	556.084	3.753	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224605392	OYGZWLJEANVADA-MUUNZHRXSA-N	584.714	3.613	0	40	KHAB	
COc1ccccc1OC[C@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1	224707731	NMVNGTXUEHZSDR-NSHDSACASA-N	517.416	3.852	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O	224729047	GBFTUXFSBWXWGA-KRWDZBQOSA-N	514.420	3.767	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225299067	ONXHMXPPUVDCDY-QZTJIDSGSA-N	543.517	3.938	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	225417293	RTRCEPHPBPDNON-RUZDIDTESA-N	517.692	3.883	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225519377	WIUOFBYISPIYHD-OFNKIYASSA-N	513.660	3.642	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)Cc2ccccc2)cc1OC	226010777	XVGWFBJWRXNPPJ-UHFFFAOYSA-N	567.693	3.588	0	40	KHAB	
O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCOCC1	257246740	IVPCGLKHCPTSHL-VWLOTQADSA-N	507.052	3.580	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	260574438	YZZSLJAGPJIFOI-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3c4ccc(Br)cc4C[C@H]3C)C2)cc1OC	260752120	XLTPZWDKETXROO-CVEARBPZSA-N	523.449	3.845	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260809389	RTMNHWWTELJZBW-JOCHJYFZSA-N	529.703	3.944	0	40	KHAB	
Cc1cccc(C)c1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260892270	RSLMGJZEPGUMGJ-LJQANCHMSA-N	538.508	3.774	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260905888	PLXZVJCXADELKQ-LJQANCHMSA-N	524.083	3.694	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	260999115	RHYIWXXSOHMRQG-GGAORHGYSA-N	517.692	3.882	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261007708	GGVAHWKSOSANPN-OALUTQOASA-N	552.093	3.947	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	261020781	IGGJCUWLPNGVAO-QGZVFWFLSA-N	554.507	3.556	0	40	KHAB	
Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCCn3ccnc3)CC2=O)cc1	408577947	JPHYYCLIHHLJMU-HXUWFJFHSA-N	568.472	3.839	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC	408621514	NHIHUNURSXAUQA-UHFFFAOYSA-N	542.610	3.637	0	40	KHAB	
CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n21	408969502	OYBZYMXGLXXVJE-GOOXQAOHSA-N	554.690	3.554	0	40	KHAB	
CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)cc1OC	409037145	SNWDUHHSDAMTJM-IMEWXKHHSA-N	557.466	3.968	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(I)c(OCC(=O)O)c(OC)c4)c(=O)n32)cc1	409038371	VCPQZIMBSDYVPR-RTOMEVGKSA-N	692.528	3.662	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccccc4F)c(Cl)c3)C2=O)o1	409399994	MUBYBSAVDWYBPA-ODLFYWEKSA-N	527.892	3.969	0	40	KHAB	
O=C1CN(Cc2ccccc2OC(F)(F)F)Cc2ccccc2OC/C=C\[C@H]2CN1CC[C@H]2CC(=O)N1CC[C@@H](O)C1	514287339	OSAZFUXMWZBNDO-RJLMYAFLSA-N	587.639	3.984	0	40	KHAB	
Cc1cc(OCC2(O)CCN(Cc3ccc(OCCCN4CC(=O)NC4=O)cc3)CC2)cc(C)c1Cl	585273620	PVXQWBRQMSBWCS-UHFFFAOYSA-N	516.038	3.683	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)Cc2ccccc21	643555194	VNMJKAFNCHBXOC-UHFFFAOYSA-N	530.065	3.776	0	40	KHAB	
Cc1ccccc1C(=O)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578210	QWWUDRXUXUBCTQ-RRPNLBNLSA-N	508.659	3.559	0	40	KHAB	
Cn1c(=O)n(CCOc2ccc(CN3CCC(O)(COc4ccc(F)cc4)CC3)cc2)c2ccccc21	2037926476	QVWOSSKEGVCXAD-UHFFFAOYSA-N	505.590	3.964	0	40	KHAB	
COc1cc(C(=O)N/C(=C/c2ccc(F)cc2)C(=O)N[C@@H](C(=O)O)c2ccccc2)cc(OC)c1OC	2277415	GMPAFQSTFARHFP-PGGUJSHWSA-N	508.502	3.565	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2	3223223	JDZNUZLUPJODAQ-QHCPKHFHSA-N	533.968	3.751	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)c(OC)c2)cc1	7059875	YDULDNCIYACIAL-RUZDIDTESA-N	575.647	3.555	0	40	KHAB	
CCN(C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1cccc(C)c1)[C@H]1CCS(=O)(=O)C1	9003947	QGLUYQNPTJNMNL-SFHVURJKSA-N	505.687	3.500	0	40	KHAB	
CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3OC)n2-c2ccccc2)s1	11852219	TWNZSZKCTFHKBM-UHFFFAOYSA-N	541.684	3.900	0	40	KHAB	
COc1ccc(CN(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	12489272	IKTWVIHDCBLDBT-ZEQKJWHPSA-N	521.639	3.552	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCCC3)c3ccc(O)cc3)n2)o1	12705533	DXTPKYKXUPLVBT-VWLOTQADSA-N	518.574	3.759	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)cc1	12710546	CYKZMKHRXDRFTB-FXTIPPFDSA-N	505.587	3.523	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCCC1)c1cccc(OC)c1	13028550	UHJJTJLBXUBOSJ-HHHXNRCGSA-N	507.635	3.885	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@H](c3cc4cc(C)ccc4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)c1	19941353	AGWXLFKXUNJFTP-YIXXDRMTSA-N	513.646	3.530	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	20483513	RQALAVQDHJAKPZ-FQEVSTJZSA-N	523.036	3.719	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12	43746664	DJHDQVLTJNRSES-MPPJPQNLSA-N	504.656	3.790	0	40	KHAB	biogenic
CCOC(=O)C1CCN([C@@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2CCc2ccccc2)CC1	57613749	YZCWXLSWZUKNRU-SANMLTNESA-N	530.629	3.521	0	40	KHAB	
Cc1c(O)cccc1C(=O)N[C@@H](C[S@](=O)c1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C	77311610	RSOLVRGGAAUFHC-PJUWJFOCSA-N	583.795	3.763	0	40	KHAB	in-vitro
COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1	97979541	ALJOQUPVBMHCDU-XIEYBQDHSA-N	550.633	3.747	0	40	KHAB	
CCOc1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	100082792	BTHUYSINMOPBDC-UHFFFAOYSA-N	530.599	3.954	0	40	KHAB	
O=C(C[S@](=O)CC(=O)N(CC(=O)NC1CCCC1)c1cccc(C(F)(F)F)c1)Nc1ccc(F)cc1	100293954	ZUPCMOQVBNNJEO-PSXMRANNSA-N	527.540	3.624	0	40	KHAB	
CCCCNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3cc(OC)ccc3OC)N2C1=O	102737490	AURZCNHFEKFACF-FQEVSTJZSA-N	537.642	3.731	0	40	KHAB	
CCCCCOc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccc(Br)c3)CC2)cc1	103757572	SKSJDQHTILZJPO-UHFFFAOYSA-N	545.478	3.531	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222651536	WZCJJAJUSKLNEI-ZDUSSCGKSA-N	551.290	3.685	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	222914969	PJWRAWOEXMJOAO-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	223053305	LKKSIPQBIQVIDC-INIZCTEOSA-N	544.899	3.730	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	223074942	MCTYTUYUTOORFK-LJQANCHMSA-N	538.508	3.857	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223149370	VFFYPBKDTHEJLO-SSEXGKCCSA-N	611.736	3.782	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H](Cc2ccccc2)C(=O)NCCCO)cc1	223237981	FHXRWDCXXZKQJT-HKBQPEDESA-N	607.773	3.551	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223286534	QEYWJZHLZOEECW-JOCHJYFZSA-N	533.691	3.500	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223300340	UUQQPNCTIZXVFH-QHCPKHFHSA-N	545.702	3.644	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	223828032	DDGNYBMTSDBKEF-GOSISDBHSA-N	512.047	3.969	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224273329	SLXCZTIUWGXUNP-HXUWFJFHSA-N	508.084	3.930	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224720531	VYVMBZFIGHHSGW-IBGZPJMESA-N	565.534	3.538	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225215686	ILVMSDBRJFYXRV-GOSISDBHSA-N	594.528	3.810	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC)S(C)(=O)=O	225467387	DTMYKSCXPIJTPA-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225569275	ZZIOHYYQVSBWPX-NDEPHWFRSA-N	551.709	3.936	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225580056	AXYCXIAQYDIZOH-VWLOTQADSA-N	528.074	3.801	0	40	KHAB	
CC(C)NC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCN(c3ccccc3)CC2)n1	225889195	FPTFCVMARYBSPK-UHFFFAOYSA-N	516.719	3.825	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)c2)n1	226086574	YQXJQMXMJCSWLP-UHFFFAOYSA-N	530.606	3.904	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1ccncc1)c1ccccc1)Cc1ccccc1	260722799	SXBYWNBBEGZPBV-PMERELPUSA-N	556.688	3.930	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	260761220	SRZWCWDZMCCKSY-MRXNPFEDSA-N	560.500	3.719	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260881692	BZUQWKFFSCUPOE-MBSDFSHPSA-N	541.089	3.814	0	40	KHAB	
Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCc1cccc(CN3CCCC3)c1)O2	260886087	DRANXOLEKZYPHD-HHHXNRCGSA-N	505.640	3.864	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(OC)c1	260887833	KLOVQZZDKUGSHD-QGZVFWFLSA-N	574.527	3.966	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260890837	LPVHQOKTOMFSNW-LJQANCHMSA-N	524.083	3.694	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260899182	NOPKUIISSKRDPI-JOCHJYFZSA-N	517.692	3.739	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	261010296	UAWPSWIQQASJKR-REWPJTCUSA-N	531.675	3.602	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	261049448	ZVCHQQGXLGNIAE-MBSDFSHPSA-N	554.109	3.845	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)Nc1cccc(C(=O)O)c1	408652185	HKPVEIXJTLBMNO-PRSBGKBPSA-N	521.356	3.917	0	40	KHAB	
CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)CC1=O	408663124	YEVVKBDFPQPKSS-NRFANRHFSA-N	537.590	3.940	0	40	KHAB	
O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)Nc1cc(C(F)(F)F)ccc1Cl	408690343	VACTWDQHKLSCDH-AWEZNQCLSA-N	510.852	3.929	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408834397	YWOFGYVGLNWQJQ-QMJOVRGKSA-N	508.905	3.700	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408944605	MZTFFAPNODPCAF-LYFUXTGPSA-N	593.883	3.850	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1O	408955399	YCQVIEDECXLJGI-GSOQPGDSSA-N	573.465	3.672	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	408991472	XMPKEXXZPCSXMP-XPCGLTFESA-N	522.623	3.645	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(Cl)c(O)c(OC)c4)c(=O)n32)cc1	409046891	SFBKYCWTKZTDOY-FJWZAKCXSA-N	543.041	3.953	0	40	KHAB	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c2=O)=N1	409173837	KSTMBCOOLRDHHJ-HTCWZNLXSA-N	580.106	3.841	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)CC1	409181119	WTQPESSLUMLLAB-UHFFFAOYSA-N	591.471	3.844	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2ccc(I)cc2)C1=O)Nc1ccccc1N1CCOCC1	409204854	KNPWHPSUIGIYDB-UYRXBGFRSA-N	549.390	3.803	0	40	KHAB	
CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NC2CCCCC2)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C1=O	1615157281	KNAWKKUGMLRPBQ-VMPREFPWSA-N	606.764	3.858	0	40	KHAB	
Cc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(C)cc3Br)CC2)c(Br)c1	673730	GKRMICHLGLJTEU-UHFFFAOYSA-N	540.252	3.957	0	40	KHAB	
Cc1cccc2cc([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4nc5ccccc5s4)CC3)c(=O)[nH]c12	1362094	QSHPBJPYQBBZHY-VWLOTQADSA-N	538.637	3.986	0	40	KHAB	
COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(OC)c(OC)c4)CC(=O)N32)cc1	2119662	MVUWBZIYDJBNGG-OUTSHDOLSA-N	539.588	3.857	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccccc1Cl	4211770	NVWKBSLLNBNPIT-WQLLJXGDSA-N	517.390	3.834	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@H](CC(C)C)C(=O)NC(C)(C)C)n2)cc1OC	6190450	LRATXHHHAVDXGD-OAQYLSRUSA-N	526.613	3.859	0	40	KHAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)cc1	11617200	MGEWFZXWLVPYMA-UHFFFAOYSA-N	503.646	3.963	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)o1	12482386	RIDUNRUFGGXBDD-QFQXNSOFSA-N	505.550	3.537	0	40	KHAB	
COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)c1OC(C)C	15013592	NJARIFGTDUTURT-PXLXIMEGSA-N	511.600	3.994	0	40	KHAB	
COc1ccc(N(CC(=O)NCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1Cl	20488251	GZAHUAWWYHBFMW-UHFFFAOYSA-N	504.992	3.878	0	40	KHAB	
O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C[C@H](O)COc2ccc3ccccc3c2)CC1	22802560	RIOPHIYNQOGISJ-VWLOTQADSA-N	509.606	3.647	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(NCCCN3CCOCC3)s2)cc1	59690980	MSXBGPBHJHVORZ-UHFFFAOYSA-N	556.131	3.905	0	40	KHAB	
CCOc1ccc(CCNC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C(F)(F)F)c2)cc1OCC	98007386	CDMFIDXXMAXWSB-UHFFFAOYSA-N	619.666	3.749	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1OC	100309024	GUMJLZCARKHFHI-QHCPKHFHSA-N	555.632	3.818	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc3n(Cc4ccc(F)cc4)c4ccccc4n23)cc1	100449197	OPOREVZXLGEFMM-UHFFFAOYSA-N	538.630	3.853	0	40	KHAB	
COc1ccc(N2C(=O)NC(=O)[C@](Cc3ccc(C(C)C)cc3)(CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1	100745220	SNOHKUOVOVOBSB-ZZEPOTGUSA-N	568.674	3.912	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105496760	ABGQUPWMBLGLOX-ZGOFBEGVSA-N	588.638	3.862	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222596926	RPRWYEXIDWUZRF-NRFANRHFSA-N	514.475	3.946	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223150962	BQAJMBSBXLBOIS-FQEVSTJZSA-N	524.083	3.837	0	40	KHAB	
COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(CN3CCCC3=O)cc2)cc1OC	223269564	JVHRBAJNZQBSFZ-KQWNVCNZSA-N	503.555	3.507	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223343239	BYGRUHVDLLUEEF-IBGZPJMESA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	223448810	GGPUNICIMVUDNJ-HHHXNRCGSA-N	525.646	3.963	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	223721376	RZTFXVGSEFBWAU-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223722293	RUGALFKHSDUAIN-MRXNPFEDSA-N	516.010	3.718	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224254951	GZXAOSREKIGAFP-KRWDZBQOSA-N	514.475	3.949	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224270690	LXOBXUSJTSNRRY-RUZDIDTESA-N	532.682	3.613	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224324678	YBVMFWIGPIHRQR-LJQANCHMSA-N	500.448	3.703	0	40	KHAB	
CCOc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(C)(=O)=O	224337583	IZIKUQYUFLRDPR-UHFFFAOYSA-N	601.747	3.645	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224530884	ODLBKLGXNMUVJT-NRFANRHFSA-N	530.474	3.712	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	224747307	FEIYQVXEFISYMR-MHZLTWQESA-N	567.708	3.635	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1	224974422	HKACMKUMDNITEK-QFIPXVFZSA-N	529.703	3.962	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225418465	XKURVRSQIZUHBR-QHCPKHFHSA-N	533.691	3.584	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)s1)c1ccccc1Cl	225477669	BJGUCNOXZAGGOX-UHFFFAOYSA-N	529.003	3.570	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1	225791337	VWDWRXJROXLHJB-UHFFFAOYSA-N	610.135	3.595	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1	260858203	LVSXPCDBIBQBLC-OAQYLSRUSA-N	514.475	3.875	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	261000378	FAFYNYXJLIHVKA-ROUUACIJSA-N	554.507	3.556	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccccc1	408636091	LEBLKEFGFZOWTP-UHFFFAOYSA-N	502.976	3.949	0	40	KHAB	
COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(I)cc2)cc1	408990547	NYMPIDQZWYDBSW-OAQYLSRUSA-N	536.391	3.828	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409025775	WHQPVHOSTUUBRZ-UHFFFAOYSA-N	530.599	3.954	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)Nc5ccc(Br)cc54)c(=O)n32)cc1	409111343	IHYXIIHVHDLTOK-MOBKVPTQSA-N	582.476	3.670	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OCC	409250347	NFHHRAYJQKMTFG-WOJGMQOQSA-N	503.349	3.883	0	40	KHAB	
Cc1ccccc1C(=O)N[C@H](NC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(Cl)(Cl)Cl	2140205	HRQHMEOMFFUNQM-QEEYODRMSA-N	513.878	3.577	0	40	KHAB	biogenic
COc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1	2658839	KTUAZDJIUMHHRH-UHFFFAOYSA-N	530.002	3.874	0	40	KHAB	
COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCc4ccccc4)C(=O)N23)c1	2968150	NYWYOODVAPSSLN-QHCPKHFHSA-N	527.606	3.732	0	40	KHAB	
COc1ccc(CN(C[C@@H]2CCCO2)[C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)cc1	6408751	GJHUCRLQUHERKQ-VBOOUTDYSA-N	544.656	3.781	0	40	KHAB	
O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	8801793	GNXXIBYQSDPZKJ-UHFFFAOYSA-N	589.070	3.930	0	40	KHAB	aggregator
CCn1cc(C(=O)Nc2ccc(C)cn2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21	9082930	JGQXYHPXLRDPPJ-UHFFFAOYSA-N	503.534	3.672	0	40	KHAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1	9404904	GTUNNEQCIWUNHT-UHFFFAOYSA-N	508.600	3.766	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(Br)cc1	16740699	FYKAXCVEYZTAMO-YMFQVDJJSA-N	513.413	3.569	0	40	KHAB	
Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)n1	20058996	GFCWCMXIJMNJBA-UHFFFAOYSA-N	500.987	3.736	0	40	KHAB	
O=C1N=C(O)C2(C(=O)N1)[C@@H](c1cccc(Br)c1)NC(=S)N[C@@H]2c1cccc(Br)c1	33357600	QCSIJYTWXHVHSE-ZIAGYGMSSA-N	538.221	3.664	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(CC)CC)c3nc4c(F)cccc4s3)cc2)CC1	60209982	BKMSSSXTEXTXKF-UHFFFAOYSA-N	591.731	3.887	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12	70704487	VLZHGHUMPZNFMC-CLRLENGSSA-N	548.643	3.661	0	40	KHAB	biogenic
c1ccc(CN2CCN(Cc3ccccn3)CCN(Cc3ccccn3)CCN(Cc3ccccn3)CC2)nc1	90751891	NVFSHTYUVXEYKP-UHFFFAOYSA-N	536.728	3.589	0	40	KHAB	
CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1C	97979752	VUUOTTDGGDGHCY-SDNWHVSQSA-N	536.606	3.999	0	40	KHAB	
COc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3ccc4c(c3)C(=O)N(c3ccc(NC(C)=O)cc3)C4=O)C2=O)cc1	97980259	IQDBAZYVCAWJPX-MYYYXRDXSA-N	584.610	3.921	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)o1	100288976	UNBBWHKIOVOIMT-HHHXNRCGSA-N	558.595	3.552	0	40	KHAB	
CCc1nc(N2CCN(C(=O)c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2)c2c3c(sc2n1)C[C@H](C)CC3	100361690	SWSGGFMCGUTCRC-CTNGQTDRSA-N	583.780	3.798	0	40	KHAB	
COc1ccc(CNC(=O)[C@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)cc1	100432092	BYXBNRBEEOENIB-LCCIFMGJSA-N	552.071	3.620	0	40	KHAB	
Cc1ccc(Cn2c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1	101341211	HLDMUPSRUFJEHV-UHFFFAOYSA-N	548.691	3.698	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4c(OC)cc(OC)cc4OC)c(=O)n32)cc1	101515660	FJSZJRQHBXIPGI-XQNWCSQWSA-N	571.655	3.908	0	40	KHAB	
CCn1cc(C(=O)NCc2ccncc2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccc5ccccc5n4)CC3)cc21	102425348	HZKIRDQROUAXDT-UHFFFAOYSA-N	564.621	3.996	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCc3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2	108451125	NYHDOXVDVRMIAJ-UUOWRZLLSA-N	545.636	3.980	0	40	KHAB	biogenic
Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N([C@@H](CC(C)C)C(=O)O)C(=O)[C@@H]23)cc1	169708729	RZEQDWUQVYCUPE-VIVHBNLFSA-N	512.653	3.717	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)[C@@H]4CCCN(S(=O)(=O)c5ccccc5)C4)cc32)cc1	222539085	ZIDBUGWIUHYKRD-JOCHJYFZSA-N	519.623	3.938	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	222598471	OVLBGCAXINBACB-LJQANCHMSA-N	515.582	3.632	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1	222703006	STKFRODEYFBRCZ-UHFFFAOYSA-N	538.047	3.717	0	40	KHAB	
CCOCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222877159	DCTQVQVNTFCMPY-QFIPXVFZSA-N	547.693	3.503	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1	222877747	MYJVZZPJTFXYFP-HXUWFJFHSA-N	514.047	3.741	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223529044	GIYNMEFWFOFZGH-VWLOTQADSA-N	630.561	3.763	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223554837	KOKQOGKKXWMGTQ-QFIPXVFZSA-N	517.692	3.618	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223601222	GWYIKSPLNFCOKW-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl	223770385	VRZQMCXJRRAZAV-IBGZPJMESA-N	536.094	3.899	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224055312	KFYANPSVIHCJOG-NRFANRHFSA-N	515.676	3.554	0	40	KHAB	
COc1cccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1	224204082	OCTXJABRISDVRB-INIZCTEOSA-N	501.432	3.739	0	40	KHAB	
Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1S(=O)(=O)Nc1ccccc1	224376691	DHIKDOJMFRSSIZ-UHFFFAOYSA-N	557.694	3.779	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224715672	DAIPNWDCFMNCSS-MRXNPFEDSA-N	544.899	3.810	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224717567	IMFVWONQEGAFHM-NRFANRHFSA-N	515.676	3.636	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(CN(C)S(=O)(=O)c3ccc(Cl)cc3)c2)CC1	224837128	RYSBCRBYRWPCQW-UHFFFAOYSA-N	523.051	3.975	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225126293	OEHFBYMPSJWEEC-FGZHOGPDSA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	225222038	BYWBFLLVTWIKRI-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225571974	MIYTYLKXTXAFFZ-SFHVURJKSA-N	512.047	3.967	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225609317	FYWFWIXAUXUZNO-DYESRHJHSA-N	520.051	3.597	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1Cc1ccc2c(c1)OCO2	229982244	HTKSYLRHCHFDLG-XAOHGYBUSA-N	554.990	3.713	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)N(C)C)c1	260768931	FVRCDIWBMPVMOM-JOCHJYFZSA-N	546.709	3.922	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	260937299	IJJQAOUATAEEDK-SQJMNOBHSA-N	517.692	3.882	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	261011194	UIGFRJAIVPTEGF-XXBNENTESA-N	538.110	3.879	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)no1	408687326	ULPDZBQQQUTQKF-MRXNPFEDSA-N	523.156	4.399	0	40	KHAB	
Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O	408690875	WYSDLRBJOOQSHQ-CQSZACIVSA-N	535.778	3.981	0	40	KHAB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1	408704119	JURVINFJCTZQHB-UHFFFAOYSA-N	545.639	3.709	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)cc1	408704416	NDUAXANJZUBZEX-UHFFFAOYSA-N	575.665	3.800	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccccc1	408926018	MUGUWBZVSXRDIY-UHFFFAOYSA-N	527.546	3.911	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1	408984112	FBPVQQVLDQVSAS-NIQJEMAJSA-N	585.476	3.503	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(SC)cc1	409120249	YULYOJIJRWYVSZ-SADKCHQCSA-N	584.517	3.629	0	40	KHAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)n2C)cc1	409358183	KRPFYGLOUPSQBE-UHFFFAOYSA-N	504.410	3.555	0	40	KHAB	
Cc1ccc(C(C)C)c(OCCNC(=O)[C@@H]2CCC(=O)N[C@H](CC(C)C)C(=O)N(C)CCOc3ccccc3C(=O)N2)c1	643580487	MXIPQSSUMWESQU-RRPNLBNLSA-N	594.753	3.574	0	40	KHAB	
CSCC[C@@H](NC(=O)COc1ccc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2c1)C(=O)O	1749971	JRGALSGVFNVSMX-LJQANCHMSA-N	513.568	3.631	0	40	KHAB	biogenic
COc1ccc(CNC(=O)C[C@H]2N=C3c4ccccc4N=C(SCC(=O)Nc4cccc(OC)c4)N3C2=O)cc1	2968410	OEFQNGTYGKVVIP-XMMPIXPASA-N	557.632	3.741	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N	6074513	OQVGLGLREHMSGM-LJQANCHMSA-N	518.014	3.915	0	40	KHAB	
CCOc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccco2)cc1	6600995	FNQLKRBFGLQSKE-QHCPKHFHSA-N	506.563	3.922	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(OC)cc3Br)c(=O)n2[C@@H]1c1cccc(OC)c1	8438578	SKHSORVHGNHLNL-LYRGBEMXSA-N	587.492	3.977	0	40	KHAB	
CSCC[C@@H]1N[C@@]2(C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12	8439518	OQKYSKQSCSKLKF-GFGYWFAOSA-N	568.699	3.702	0	40	KHAB	
CC(C)(C)COC(=O)C(C)(C)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	8665576	BSVQJVWLXOJEEF-QFIPXVFZSA-N	512.603	3.899	0	40	KHAB	
O=C(NCCNS(=O)(=O)c1ccccc1Cl)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	8681733	UPGUJBJVCUXPOL-UHFFFAOYSA-N	534.862	3.931	0	40	KHAB	
O=C(C[C@H]1SC(=O)N(c2ccccc2)C1=O)NC(=S)Nc1ccc(I)cc1	9273086	HXGYONWFMZNHFK-CQSZACIVSA-N	511.366	3.763	0	40	KHAB	
CC[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NC[C@H]2CCCO2)CC1	9473430	IXLUCFGSOQCHJF-GKYDQMIMSA-N	514.692	3.505	0	40	KHAB	
CC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12	9831583	AHTZPCPMDJCPSJ-UHFFFAOYSA-N	500.647	3.804	0	40	KHAB	
CCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1cccs1	12482606	NCKJKQHQSLMHNI-AFMDSPMNSA-N	519.627	3.961	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccc2c(c1)OCO2	12889171	YYAHDCGHROJYNX-UWSLFPQHSA-N	509.628	3.611	0	40	KHAB	biogenic
C[C@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1	22304665	NLDBGOXXRJBPJM-KRWDZBQOSA-N	507.033	3.816	0	40	KHAB	
CCOc1cc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)cc(OCC)c1OCC	59522596	OGEDEMNRPLBSHS-UHFFFAOYSA-N	535.580	3.508	0	40	KHAB	
CCCCCn1c(S[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)nnc1-c1ccccc1Cl	70712151	QNXVDKIVRKDZHD-YLLXKFEGSA-N	611.117	3.537	0	40	KHAB	biogenic
O=C(NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)c1cccc(S(=O)(=O)N2CCCCC2)c1	97980370	IRTZAAGIWQTCCF-PGMHBOJBSA-N	534.059	3.981	0	40	KHAB	
O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	100289778	MTGVFWSBSLQVMY-AZGAKELHSA-N	538.599	3.816	0	40	KHAB	
COc1ccc(Nc2cc(C)nc(N3CCN(S(=O)(=O)c4ccc(I)cc4)CC3)n2)cc1	100956887	GGISMSPEXMMXJA-UHFFFAOYSA-N	565.437	3.653	0	40	KHAB	
O=C(O)CCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2c(sc(=O)n2-c2ccccc2)[C@H](c2ccccc2)[C@H]31	102865417	ZQDILCLXKJGWQQ-FSSWIGQTSA-N	532.643	3.847	0	40	KHAB	
COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)CC2)c1	104146552	ZWEGHDISAMGWDV-UHFFFAOYSA-N	535.597	3.944	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(I)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	105511808	GZXYBXMJWNVRCQ-VLOXRPPESA-N	574.440	3.720	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1Cl	108886413	OZPUWPCYBPRCOR-UHFFFAOYSA-N	564.085	3.503	0	40	KHAB	
COc1cc(-c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)c(OC)c2)ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	195528856	CJSSMRCFEKDGAA-CNGJYAJJSA-N	536.584	3.994	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc(I)c1O	214693765	ZCDIESDQHWKTBV-OQLLNIDSSA-N	510.309	3.680	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	222378905	BLHDKKNCCWEBGL-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
C[C@@H](C(=O)NCc1ccccc1Cl)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222706043	ZUFJLQXNSRVJAX-NRFANRHFSA-N	528.074	3.835	0	40	KHAB	
C[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222866648	HIGBEWXUAZKWHR-FNZWTVRRSA-N	587.645	3.857	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222989228	DKTSDAVFYIDEPY-NRFANRHFSA-N	503.665	3.575	0	40	KHAB	
O=C(NCc1ccccn1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223152231	JPLLJEUJBZLMTB-YTTGMZPUSA-N	646.741	3.577	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223880437	OAEUOPJCDLFDCM-KRWDZBQOSA-N	554.482	3.830	0	40	KHAB	
Cc1ccc(OCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1Cl	224142843	NKGLBQHBQUNZAX-UHFFFAOYSA-N	517.003	3.810	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	224560439	VQFKFRORSWNWDK-RUZDIDTESA-N	541.645	3.973	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224576385	JWUVQTVLZGDZKJ-SANMLTNESA-N	599.681	3.744	0	40	KHAB	
O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1	225081457	SHIYTBWVFMJPTO-UHFFFAOYSA-N	519.988	3.595	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	225581820	NKVCNEDKIYRAPX-MHZLTWQESA-N	521.683	3.764	0	40	KHAB	
COC(=O)c1cc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)ccc1Cl	225821988	GIPQQOQGOWRYHV-UHFFFAOYSA-N	500.758	3.760	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1	226073927	LWCQUMSQNVSZSY-UHFFFAOYSA-N	548.621	3.905	0	40	KHAB	
CC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNS(=O)(=O)c4ccc5c(c4)CCC(C)(C)O5)OCC[C@@]31C2	257317160	VIPUVLXGLAPZMG-VIBRNASJSA-N	504.693	3.805	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260810998	UJGVWWWYDDKHIW-HXUWFJFHSA-N	533.691	3.582	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1	260855988	IIXQQCBANNFCAZ-OAQYLSRUSA-N	530.474	3.712	0	40	KHAB	
COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)c1	408672078	YWDFZXGATNDNCW-LBPRGKRZSA-N	511.756	3.655	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	408705016	XDQHGUMGZFBYLB-UHFFFAOYSA-N	516.357	3.513	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(I)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408753337	NZXUYMQAFYWUJD-OLROSQPISA-N	580.831	3.675	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408821436	HIEZFGJYXHAMDZ-IGSWSUAKSA-N	615.502	3.893	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(O)c(OCC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408908294	RGUHHSDNZJQKEJ-YJADQXIJSA-N	573.067	3.963	0	40	KHAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(OC)c(O)c(OC)c3)c(=O)n21	408959290	ZBIQMXYSGALCMK-GSOQPGDSSA-N	603.491	3.681	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1	408983235	GMOYAYDBCVMMCW-LMTOTAIGSA-N	542.613	3.658	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409106614	OINNJRXMNBDBJX-NIQJEMAJSA-N	618.937	3.983	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1	409313755	DCMHUSOHMWKXDZ-UHFFFAOYSA-N	546.443	3.659	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(C)c(C)c2)ccc1OC(C)=O	409384123	BFWYAKOKHFNZJN-IZLXSDGUSA-N	637.594	3.646	0	40	KHAB	
CC(C)C[C@H](NC(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1	504015829	NEWDSLVFWXXORY-AWCRTANDSA-N	529.681	3.948	0	40	KHAB	
CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(Cl)cc2)CN(C(=O)CCc2ccnn2C)CCO1	585284751	ILCGZPJWFIQWOD-NDEPHWFRSA-N	525.049	3.731	0	40	KHAB	
Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c12	913561	BCILCYTZONDUJC-UHFFFAOYSA-N	520.563	3.728	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	1382156	RVZHPPOIBHTXJU-MUUNZHRXSA-N	539.615	3.817	0	40	KHAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)c2C(=O)NC)C1	2725228	IYJLMCLLDDANHC-IRXDYDNUSA-N	562.714	3.541	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cccc(N2C(=O)/C(=C/Nc3cccc(S(N)(=O)=O)c3)c3ccccc3C2=O)c1	6305042	PBEFAAOURCEKDC-XIEYBQDHSA-N	604.666	3.783	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	8400329	XKLSKLLLKDOTSE-IOINLYHISA-N	504.608	3.871	0	40	KHAB	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)N=c3s/c(=C\c4cc(OCC)c(OC)cc4Br)c(=O)n32)ccc1O	8443531	RLBMQMCUXWIMLT-IZBTWGKQSA-N	603.491	3.682	0	40	KHAB	
Cc1ccc(NC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)cc1S(=O)(=O)N1CCOCC1	8829607	VTRZETWGRGAWKC-UHFFFAOYSA-N	503.580	3.757	0	40	KHAB	
CCOC(=O)Nc1ccc(S(=O)(=O)N2CCCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1	10119385	XDNZEOYYMYADEP-UHFFFAOYSA-N	507.634	3.571	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)c1	12483528	VHWXWVRLWWPVEI-QFQXNSOFSA-N	519.627	3.567	0	40	KHAB	
COCCCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12946915	ZCYCJJHVPIBLCE-UHFFFAOYSA-N	508.962	3.764	0	40	KHAB	
CC(C)CCn1c(SCC(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)nc2ccccc2c1=O	13098418	DXFFJGDCVHPJCV-UHFFFAOYSA-N	507.572	3.767	0	40	KHAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc3c(c(C(=O)N4CCC(c5nc6ccccc6o5)CC4)c12)CCC3	36631336	JXTDWRPJROOVOY-GOSISDBHSA-N	519.627	3.749	0	40	KHAB	
O=C(CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1-c1ccccc1)Nc1ccc(F)cc1	97985064	NBGZMOMKCZBBKW-UHFFFAOYSA-N	594.694	3.852	0	40	KHAB	
O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)Nc1cc(C(F)(F)F)ccc1Cl	97990801	NCMPBDBANDDSQL-UHFFFAOYSA-N	543.951	3.585	0	40	KHAB	
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2N=N[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]32)cc1	102831165	ZRKNTBZKTMDLDC-SKBVVQJISA-N	526.528	3.505	0	40	KHAB	aggregator
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(Br)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	105501147	BUFGXUTWJRJSOQ-OFHGOEMBSA-N	541.423	3.598	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222548583	LKFKCQIIDVROBJ-WZONZLPQSA-N	524.083	3.691	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	222677108	ZZSIXJCSQBSIFX-VWLOTQADSA-N	630.561	3.763	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222772311	MRDRGEQTCGRWTR-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1	222901667	NOMWIYFJMOOHLZ-LJQANCHMSA-N	532.037	3.880	0	40	KHAB	
COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223181028	OPEWORXACFFPGK-GDLZYMKVSA-N	581.710	3.602	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223397540	ULDAWIGQYJPXBP-FQEVSTJZSA-N	520.051	3.597	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223864308	NQYLQDUVVMVENB-SFHVURJKSA-N	543.517	3.776	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224464824	LMLNZUMDKGGJSP-FQEVSTJZSA-N	558.484	3.822	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224543207	MTCZLGDFBFYQFO-HSZRJFAPSA-N	566.120	3.989	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224730611	SVBUEBYBKPPFRT-HSZRJFAPSA-N	508.084	3.849	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224978505	ZXIDPFMNRMRCHA-SANMLTNESA-N	565.667	3.915	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	225012932	KMWUGRPGAVSFJR-JOCHJYFZSA-N	583.707	3.851	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225082261	YEJREUAMDSVKOX-NRFANRHFSA-N	524.481	3.549	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225452709	ALZKWOXLBFAJSD-NHCUHLMSSA-N	505.656	3.746	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225544605	GGHRCXZIUFDBFR-MUUNZHRXSA-N	551.709	3.936	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225567986	KEPAPLUUTUCWRX-GOSISDBHSA-N	512.047	3.967	0	40	KHAB	
COc1cc(CN(C)C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC	225999287	HJTWGKPPDDEBPL-UHFFFAOYSA-N	526.655	3.913	0	40	KHAB	
CCc1ccc(S(=O)(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)cc1	257327124	XABFPHPHVQOPSY-MHZLTWQESA-N	534.122	3.916	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	260574159	OWVUHPCGHXLOMM-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	261048478	ZSCXSSSOIUPCJP-GBXCKJPGSA-N	517.692	3.746	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	261063698	OFCBETWOCOMOEV-ROUUACIJSA-N	571.513	3.533	0	40	KHAB	
Cc1nnc(S/C(=C\c2cc(I)c(O)c(I)c2)C(=O)O)o1	408632521	QSXYYZXUOGJGFK-WTKPLQERSA-N	530.081	3.511	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c2)no1	408682668	LEAKKEVFOWTCKR-SALAOISXSA-N	533.540	4.175	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408689160	RMFMSIMXYQGQGR-DSVANHEQSA-N	546.620	3.624	0	40	KHAB	
CCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1	408831342	ZJWURVTZSKMBOW-QXHVWWCLSA-N	506.624	3.986	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408948411	RLOIEWWAEJKHGS-VVOOWDFBSA-N	507.999	3.860	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1cccc(F)c1	409166316	DKABNHPUAXFIHO-UHFFFAOYSA-N	511.984	3.685	0	40	KHAB	
CCc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](CCS(C)(=O)=O)C(=O)OCC(=O)c2ccc(CC)cc2)C3=O)cc1	409177897	CVYMYSGVNFVMIK-NDEPHWFRSA-N	647.702	3.677	0	40	KHAB	
Cc1nn(C)cc1NC(=O)CN1CCC[C@@H]1c1csc(NC(=O)c2ccc(Br)cc2)n1	585273418	VFJVRRAIWMEHOC-GOSISDBHSA-N	503.426	3.975	0	40	KHAB	
CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1	879212	VXDDKNMJTRFUIR-UHFFFAOYSA-N	515.661	3.797	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1O	906324	IJJJLPBMKATKKY-PMERELPUSA-N	565.586	3.965	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OC)c4)c(=O)n32)cc1	1413778	DYGIUGBJBQOMLX-FCYPAOMHSA-N	511.603	3.891	0	40	KHAB	
CCCc1cc(=O)n2c(C(=O)NCCc3ccccc3)c(C(=O)Nc3ccc(C(=O)OC)cc3)sc2n1	1906799	ACGYBBKBXHWHDB-UHFFFAOYSA-N	518.595	3.720	0	40	KHAB	
O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1	2643285	KOWIGVFGPGGREF-UHFFFAOYSA-N	554.422	3.561	0	40	KHAB	
CC1=NN(C(=O)CSc2nnc(SCC(=O)N3N=C(C)C[C@@]3(O)c3ccccc3)s2)[C@@](O)(c2ccccc2)C1	6003900	KXYIQDMDGXBJFM-WMPKNSHKSA-N	582.733	3.629	0	40	KHAB	
CCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)o2)cc1	6481046	JILLLNXDNZGMEQ-XXBNENTESA-N	555.657	3.588	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	6545029	HEDXUZAXTRYPBL-OLROSQPISA-N	610.857	3.771	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)c(OC)c2)cc1	6601256	CQFJIEOBAKKTPA-QFIPXVFZSA-N	555.657	3.543	0	40	KHAB	
CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](OC(C)=O)C[C@]3(C)[C@]2(C(=O)COC(C)=O)O1	13111000	LXXJBYQKJRJLNP-CHJHMBSZSA-N	514.615	3.858	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2[nH]c1=O	13495241	TXBHXBZIMGWNHJ-UPVQGACJSA-N	516.602	3.884	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCC(=O)NCCCO)cc2)cc1	19938108	RCPRFFJQJPKJMF-UHFFFAOYSA-N	503.020	3.921	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(C)c4C)CC3)cc2c1	19973247	ICCXAFUOQUXYJT-RUZDIDTESA-N	501.635	3.807	0	40	KHAB	
COc1cccc(CN2CCN([C@@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1	20083692	TYEPXMQCLXVLBL-SANMLTNESA-N	515.662	3.802	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(CN2CCCc3ccccc32)cc1	20458894	RECCTQUNWMUHEY-UHFFFAOYSA-N	521.639	3.921	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	22871802	TYWJUNUMVSKRKJ-PMERELPUSA-N	549.679	3.966	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(I)cc2)c(C)c1	28207684	FBZNZNWBHJLVLR-UHFFFAOYSA-N	502.374	3.648	0	40	KHAB	
CCCCNC(=O)C[C@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(OC)c(Cl)c3)N2C1=O	29749312	OORUOOIWQUQAFD-LJQANCHMSA-N	528.034	3.985	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)Cc2ccccc2)cc1	59837386	JGOQMYLESZOCHA-UHFFFAOYSA-N	555.722	3.677	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(C(=O)OCCN2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)cc1	97961154	OOWQXLVGQATQNH-UHFFFAOYSA-N	535.622	3.533	0	40	KHAB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1OC	98046294	HLNIUANDFNISGM-ONUIUJJFSA-N	549.612	3.520	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(-n3cnnn3)c(OC)c2)cc1	100353503	VXBUVGUPDSQWCX-NDEPHWFRSA-N	583.653	3.504	0	40	KHAB	
COc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)cc1	101331280	WICPWMVVMGHOKJ-UHFFFAOYSA-N	549.027	3.951	0	40	KHAB	
COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1cccc(S(=O)(=O)N3CCOCC3)c1)CC2	102268170	YXQIKQCUNZSVIP-RUZDIDTESA-N	528.652	3.574	0	40	KHAB	
COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1S(=O)(=O)N1CCCCC1	103027239	JKCJZLDOPPQKAQ-UHFFFAOYSA-N	556.106	3.950	0	40	KHAB	
COC(=O)[C@@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(C(F)(F)F)c1	103069857	GEPZKERBDCWFQO-OAHLLOKOSA-N	556.588	3.628	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	215939659	JMOKUVBSBPGVFL-UHFFFAOYSA-N	558.893	3.747	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)c2ccc(F)cc2)cc1OC	216013191	IXHDKGVOEAOEKJ-UHFFFAOYSA-N	538.601	3.849	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	222495452	MCGJYIKZEOGKOU-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222529092	RXZVNEHDGBTYRP-GAJHUEQPSA-N	542.073	3.976	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	222856790	JWVVWJUMCGMHSK-SANMLTNESA-N	558.100	3.809	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	222882688	LOJNOVMUXVTNKV-QHCPKHFHSA-N	507.656	3.705	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223021974	NLOBWPXNUYVPKF-XMMPIXPASA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223207785	PEHOGFYSSHWSDG-SANMLTNESA-N	543.636	3.815	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223297705	WLXAMQRVQQLBPH-HXUWFJFHSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	223663814	ZLPKOYJLNXBTBB-OAQYLSRUSA-N	511.619	3.883	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1nnc(SCC(=O)OC)s1)S(=O)(=O)c1ccc(SC)cc1	223864771	YQEMHKCRKFHFRM-UHFFFAOYSA-N	568.724	3.758	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	224521568	IGOYLVPKVFDUHZ-AREMUKBSSA-N	583.707	3.851	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1	224741466	ONJDOPXYORGALZ-NRFANRHFSA-N	545.702	3.644	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224897846	BVOPNJBTSGJLFZ-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	224903639	XEMZNRAAPDYATD-RUZDIDTESA-N	517.692	3.821	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225113301	LLFJFVPZLLVUCZ-JOCHJYFZSA-N	538.508	3.857	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl	225450926	QMFJMVIVSXVGAG-UHFFFAOYSA-N	506.930	3.960	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	225455697	RSNBMBDJVOJMTG-CYBMUJFWSA-N	551.290	3.685	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225531353	DIUKZARTKLLUFM-RUZDIDTESA-N	528.074	3.801	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225561084	KNKSUAZGPFHQQD-MRXNPFEDSA-N	544.899	3.810	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1	226001856	YOMJXXSFRYRLIQ-UHFFFAOYSA-N	534.059	3.659	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Br)cc2)c1	226034060	ZRUKAPXKABLQKN-UHFFFAOYSA-N	580.526	3.804	0	40	KHAB	
Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CC(=O)O)Cc1cccc(C(F)(F)F)c1	257249044	JGKYZGVETHMVOE-UHFFFAOYSA-N	537.539	3.588	0	40	KHAB	
CN(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1)S(C)(=O)=O	260717195	IUKXUSAUMDOFHB-AREMUKBSSA-N	511.688	3.525	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1	408592419	KHDBNKMMIQJCPY-UHFFFAOYSA-N	504.605	3.673	0	40	KHAB	
COc1ccc(OC)c(NC(=O)C2=C(C)N=C3N=CNN3[C@@H]2c2ccc(OC)c(Br)c2)c1	408620986	NGDYGOYNYRIZCJ-HXUWFJFHSA-N	500.353	3.647	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)c(OC)c4)c(=O)n32)c1	408768045	HQXKBFYTQHZZAU-PRLWALMFSA-N	569.639	3.816	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408905752	DHWHHIIEHZGKAN-VOSMRYOYSA-N	557.466	3.968	0	40	KHAB	
COC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1Br	408928811	KILQGTOTFPPWKR-CXUHLZMHSA-N	524.165	3.856	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OC)c(OCC)c4)c(=O)n32)cc1OCC	408937608	GZKSKHOIPOKECO-HYIDZWCSSA-N	573.067	3.876	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409030730	FBGOCDHUTTXZOF-DLJDGCESSA-N	624.712	3.545	0	40	KHAB	
O=C(O[C@H](C(=O)Nc1ccccc1Br)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1	409371622	XNEXMTQBJJHDSQ-VQTJNVASSA-N	512.312	3.923	0	40	KHAB	
COc1ccc(OC)c(NC(=O)[C@H](OC(=O)c2cccc(C)c2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1	409385203	IBEOZXGHWJIIPD-DNQXCXABSA-N	521.522	3.795	0	40	KHAB	
CCc1nccn1CCCOc1ccc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)cc1OC	585273479	RUKXOWBUBQZTRE-GDLZYMKVSA-N	509.647	3.874	0	40	KHAB	
CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)CCc2ccnn2C)Cc2cc(F)c(F)cc21	643554614	WDBIVAQHFDYSQN-UHFFFAOYSA-N	509.601	3.919	0	40	KHAB	
CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCc2cc([C@@H]3CCCN(S(C)(=O)=O)C3)nc(C)n2)Cc2ccccc21	643561666	ZTZAGHKWVKNPDS-HHHXNRCGSA-N	612.841	3.600	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(=O)c4ccco4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	687914	SFRAVVGPIREZCO-SJJVXOANSA-N	574.611	3.628	0	40	KHAB	
COc1ccc(CCN(Cc2ccccc2F)S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1OC	933280	GULSAKSQVKMMGH-UHFFFAOYSA-N	548.658	3.717	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)c1	1372648	RPXHPJNQHWVCMV-LJAQVGFWSA-N	541.608	3.998	0	40	KHAB	
COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c2c1	1373241	NFFIMAAZLVWQFW-UHFFFAOYSA-N	524.581	3.697	0	40	KHAB	
CCOC(=O)c1c[n+]([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)ccc1N	4896402	DVKZLWGNHHSICM-XJYHXZFBSA-O	611.627	3.939	0	40	KHAB	
CCC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(C)c1	6500987	SITRVXMEYNNTEX-NRFANRHFSA-N	508.623	3.782	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2cc(Cl)ccc2OC)cc1OC	8454220	ICCIZLSWLKKSLD-UHFFFAOYSA-N	552.074	3.865	0	40	KHAB	
Cc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCc3ccccc3)c(=O)c3ccccc32)cc1	8593694	DJEHGPPBRJLBOZ-UHFFFAOYSA-N	512.610	3.640	0	40	KHAB	
CCOC(=O)[C@](NC(=O)Nc1sc2c(c1C(=O)OC)CCCC2)(OCC(F)(F)F)C(F)(F)F	8856738	DUJQTYVYAVDNSX-KRWDZBQOSA-N	506.421	3.936	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1N	12702389	FUOHLMKWKTVTLZ-IBGZPJMESA-N	501.996	3.513	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2C2CC2)cc1	15307524	CVWYOEITDQWUQY-NRFANRHFSA-N	509.584	3.533	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2F)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	20011327	SBFFCHWUSZIKBU-UHFFFAOYSA-N	510.490	3.964	0	40	KHAB	
COc1ccc([C@@H](CNC(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)N2CCCC2)cc1	32960830	AWJMFJOVGKOOBD-IRPSRAIASA-N	500.599	3.569	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)cc1	40400241	RHMOFIWXDALXEX-INIZCTEOSA-N	515.448	3.774	0	40	KHAB	
Cc1ccc(CN(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	59837657	RNFNEHKVKXMHCC-UHFFFAOYSA-N	576.140	3.940	0	40	KHAB	
COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)S(C)(=O)=O	59888232	MMXXETXQWDQVQL-UHFFFAOYSA-N	557.572	3.920	0	40	KHAB	
C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1)C(=O)NC1CCCCC1	70691550	OAAAVHVBWAVKNH-FNZWTVRRSA-N	567.731	3.796	0	40	KHAB	biogenic
COc1cc(/C=C2/N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc(I)c1OC(C)=O	100164347	VGLPKRLNBRKXQU-RQZCQDPDSA-N	520.279	3.528	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(Cl)cc1	102618929	QSVSQWWCYFNOBJ-RZXXJPOTSA-N	561.841	3.749	0	40	KHAB	
CCCn1c(SCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)nc2ccccc2c1=O	103083046	RVJZASFUIQOBEZ-UHFFFAOYSA-N	530.672	3.721	0	40	KHAB	
CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1cc(Br)ccc1N1CCN(c3ncccn3)C[C@H]12	103405410	XZHKFTRNROCOPK-DHLKQENFSA-N	503.404	3.900	0	40	KHAB	
Cc1c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c(=O)n(-c2ccccc2)n1C	113946689	VASBMAVWLNWGPM-UHFFFAOYSA-N	537.469	3.972	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	222404908	IHBUGPJMSUIZCO-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	222618855	HLDZQQFTAOONNC-DEOSSOPVSA-N	576.488	3.740	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCc2ccc(OC)cc2)cc1	222870730	PXRQTNGESNDAPM-NRFANRHFSA-N	555.672	3.799	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223061456	LNZIRYHJKQNOOL-IBGZPJMESA-N	538.508	3.857	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223647039	MAOMTOTYMBZRND-QHCPKHFHSA-N	513.660	3.643	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)cc1	223820855	RVKXUTSUBBWNEG-IBGZPJMESA-N	506.068	3.745	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224292708	FDQAYMJTZHKYPI-SFHVURJKSA-N	512.047	3.743	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224308564	IJMVSVZNWRABHN-DEOSSOPVSA-N	535.110	3.819	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224404084	QZPFJGPJVBEQCB-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224451451	BWAPXCLPSOHVJJ-FQEVSTJZSA-N	560.500	3.720	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224775641	NLGNJZNOSHIDJA-SFHVURJKSA-N	550.077	3.701	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224962955	PUQODUGLNGBCNC-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	225419848	DTAONEHGPWMUMA-LJQANCHMSA-N	515.582	3.632	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	225425222	XRHDMDPFVLGZBF-IBGZPJMESA-N	515.582	3.632	0	40	KHAB	
CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(-n2cnnc2)c1C	225544228	FQROCYUVDLZVBX-IZZNHLLZSA-N	514.659	3.967	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	225548376	JJFMTZJNEKKDIW-SFHVURJKSA-N	544.626	3.802	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	225603429	OWESPEISAFWCKV-RUZDIDTESA-N	528.074	3.801	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	225664076	WNSCXVAFHMUCDB-IBGZPJMESA-N	524.083	3.694	0	40	KHAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1	226017144	RLJXWHYHJRVGOB-UHFFFAOYSA-N	570.520	3.587	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)NC)S(=O)(=O)c1ccccc1	260855948	GXKUOHKJODKJJB-RUZDIDTESA-N	553.681	3.843	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	260922163	GVMMZHNDSZOYNN-PKTZIBPZSA-N	501.693	3.916	0	40	KHAB	
COc1cc(OC)c(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c(OC)c1	408939271	BBQKLDINRSPGHA-PLQXQRLBSA-N	617.518	3.984	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	408993865	XOJQAISXBGLOHG-ZPVURNRZSA-N	554.624	3.870	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409038929	FYPDVGUGIHDYRR-KEQCBNTKSA-N	550.633	3.519	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409082077	PERVQZLLAABRKE-FJWZAKCXSA-N	557.466	3.968	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCCC1	409166663	DULUAYXNALVWQI-ZNRKBWGRSA-N	619.740	3.595	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)N1CCN(c2ccccc2)CC1	409266298	QHXVNMSFGRFDRY-UHFFFAOYSA-N	500.020	3.546	0	40	KHAB	
Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)c1	409380366	LQVFGHCTAGWEAM-UHFFFAOYSA-N	537.638	3.556	0	40	KHAB	
CCOC(=O)CN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21	409385603	AWBMRLLIFUMAOC-QPNXRCJGSA-N	638.746	3.545	0	40	KHAB	
COc1cc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)ccc1OCCCN1CCCCCC1=O	585280360	NHCXEPSMPRHMIW-SSEXGKCCSA-N	526.674	3.817	0	40	KHAB	
CO[C@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCCN3C(=O)CN(C)C3=O)cc2)CC1	585281366	YZSSMMDRPYWLOW-MUUNZHRXSA-N	513.610	3.939	0	40	KHAB	
CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(OC[C@H](O)CN3C(=O)CNC3=O)cc12	644397	IPURKXIGAIVUDO-OAHLLOKOSA-N	576.469	3.701	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	693296	PMAQJRHBKWXYAB-GLSAMTQTSA-N	549.674	3.686	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCc4cccs4)C(=O)N23)c1	2967740	IYIWBDBRLKGZOE-NRFANRHFSA-N	563.661	3.802	0	40	KHAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1Cl	3378428	YSTHYKHEQWGGKY-UHFFFAOYSA-N	504.823	3.899	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)cc2)n1	6156053	RXHIYRLFLHJSPB-HDICACEKSA-N	543.671	3.505	0	40	KHAB	
CCC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(F)c1	6500989	DNNTXZNIEOAETQ-FQEVSTJZSA-N	512.586	3.613	0	40	KHAB	
CC[C@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccccc1C	6821185	PSCSUDCLAUIVDN-OAQYLSRUSA-N	508.623	3.640	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)c(OC)c1)C(=O)OC	8879188	XSKNTWZNGHYQNJ-MNCIPDHPSA-N	500.592	3.966	0	40	KHAB	biogenic
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1C	12483694	MXXZFTMXITWQHZ-IADCTJSHSA-N	527.625	3.814	0	40	KHAB	
CCn1c(-c2ccccc2)c(C(=O)COC(=O)CNC2=NS(=O)(=O)c3ccccc32)c2ccccc21	12526708	OESHKOZZDJPOLU-UHFFFAOYSA-N	501.564	3.793	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1	12711518	OFKASVKEZQQVMY-NRFANRHFSA-N	509.632	3.752	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1	16188265	AZEKJXRVKCKJOS-UHFFFAOYSA-N	502.976	3.847	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cccc(C)c3[nH]c2=O)N2CCN(C3CCCCC3)CC2)cc1	19941542	YGAGHUFSHXFJQU-NDEPHWFRSA-N	527.673	3.920	0	40	KHAB	
COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1OC	20111294	BVXDKIKWGLLDBR-INIZCTEOSA-N	501.432	3.869	0	40	KHAB	
COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	97958439	FNNPEVVFWKOXGW-UHFFFAOYSA-N	539.639	3.542	0	40	KHAB	
COc1cc([C@@H](CC(=O)N2CCOCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc2c1OCO2	97971973	BBOAGZRUBUEUAU-LJQANCHMSA-N	545.544	3.989	0	40	KHAB	biogenic
COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c1OC	97980949	OPPNSTVAVAZRAV-XCVCLJGOSA-N	638.120	3.893	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccccc2OC)C(=O)Cn2nnc3ccccc32)cc1	100335288	APNUOFKZZDQUHM-OUTSHDOLSA-N	543.624	3.514	0	40	KHAB	
COc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCCCn3ccnc3)o2)cc1OC	101500473	WECZOAUFRUBPOD-UHFFFAOYSA-N	526.571	3.662	0	40	KHAB	
CCc1cccc2c1NC(=O)[C@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	103516268	UUTVXPBLASTPMZ-OMPGTVRRSA-N	548.599	3.669	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1	106698577	SEIUJVOZHBAYCG-ULJHMMPZSA-N	608.652	3.721	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccccc2)c1	215983559	YRAAIUKDDUPZKZ-UHFFFAOYSA-N	551.650	3.728	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222534929	MYLMFAQHAOIADI-MHZLTWQESA-N	555.672	3.767	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222608937	CICLVHWYYHTYJP-RUZDIDTESA-N	568.095	3.897	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)cc1	222746810	KMHZLVJLPMSCDQ-UHFFFAOYSA-N	537.638	3.946	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222773051	GMRVNQLGAGHSDN-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223644795	MYJPUIPFCYEYIQ-QFIPXVFZSA-N	524.083	3.837	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223751160	LMDNWQKEPAJZFW-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223771018	QMWFOKRVOZXHHE-NRFANRHFSA-N	524.083	3.838	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223775303	OGNADHOJRQBVTO-QHCPKHFHSA-N	523.099	3.677	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	223777976	RQHHPDVJBGWJOS-IBGZPJMESA-N	515.582	3.714	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223805858	BRDHWCPIKIKLAS-OAQYLSRUSA-N	538.066	3.558	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224465355	XQEUPOCIDSYOSR-IBGZPJMESA-N	524.083	3.613	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224654876	JNXUPOJXIQVMFG-HNNXBMFYSA-N	518.438	3.840	0	40	KHAB	
O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1	225080855	LGTWFWNQCUCWCQ-UHFFFAOYSA-N	553.540	3.960	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225194508	MQCDYRKSQSITOD-NHCUHLMSSA-N	537.126	3.902	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	225453565	BQJZCEUDLFWOHF-QGZVFWFLSA-N	532.460	3.532	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c2ccccc2O1	225985845	NMCHDTUODPXNPZ-HSZRJFAPSA-N	514.987	3.675	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1	226010256	OYWKAPCZJKOIGZ-UHFFFAOYSA-N	535.666	3.732	0	40	KHAB	
O=C(O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccc(F)cc1	247374212	HUQSDAGSVNPKPE-VYWDLEIRSA-N	516.616	3.694	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260873157	BFTSNFQWGLASIK-AVRDEDQJSA-N	554.109	3.845	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2OC)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260886936	PTJPEFWYNKOQIP-HHHXNRCGSA-N	567.708	3.635	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	260920279	GOKJLDURXYDCCY-MOPGFXCFSA-N	538.508	3.856	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	261084441	RRROTJJLNOJSSA-OALUTQOASA-N	596.544	3.708	0	40	KHAB	
CCOc1ccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NCC(C)C)cc1	408573533	DDVYURYOFHTOGC-UHFFFAOYSA-N	501.381	3.897	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	408619558	JAIANTZLBIDIKM-UHFFFAOYSA-N	526.611	3.937	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	408701693	CWHWMIJFVGTMJU-UHFFFAOYSA-N	505.662	3.597	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408905458	AKYWIIIKXGNZNF-IMEWXKHHSA-N	650.491	3.524	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2cc(C)cc(C)c2)cc1OC	409024710	NMHUKHCBMFIYRN-UHFFFAOYSA-N	512.584	3.926	0	40	KHAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NC[C@@H]4CCCO4)c4ccccc34)N(C)C2=S)cc1	409124187	JSNKONKVZOOYTL-JOODZBNRSA-N	518.639	3.940	0	40	KHAB	
COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cc(C)cc(C)c4)cc3)C2)cc1	409158174	NVIYYZTVUHRJSL-QFIPXVFZSA-N	501.583	3.999	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2cccc(Cl)c2)cc1	409167828	NSLPIVSTLPWUMD-UHFFFAOYSA-N	514.047	3.888	0	40	KHAB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1Br	409275752	WNJWOEJEOAVMHL-RGVLZGJSSA-N	545.411	3.622	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)Nc2cccc(I)c2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409387798	QSTUDQOYJAZLGH-FCHUYYIVSA-N	619.364	3.783	0	40	KHAB	
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	3300720	GAROLUYYPWCDBG-UHFFFAOYSA-N	510.568	3.599	0	40	KHAB	
COc1ccc(CN(C(=O)c2cccc(-n3cnnn3)c2)[C@H](C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1	6074791	XLHBKBAUHMNXHG-MHZLTWQESA-N	588.665	3.995	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F	6075183	BMBOWVHHPFBGEG-QHCPKHFHSA-N	505.529	3.703	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)CC)c2ccc(O)cc2)cc1	6462055	SZSFGBMMJOATPI-OAQYLSRUSA-N	525.631	3.621	0	40	KHAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccccc2Cl)C(=O)Cn2nnc3ccccc32)cc1	6904146	UIXDYZFCGAZXSO-NEKDWFFYSA-N	576.053	3.937	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)[C@]3(N[C@@H](CC(C)C)[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]43)c3ccccc32)cc1	8439644	RHPXSPCRSBATBH-YCYTWPSCSA-N	536.632	3.999	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1	8443171	CZSNQABIKHYZBT-YOKWNPFVSA-N	573.465	3.587	0	40	KHAB	
C[C@@H]1O[C@H](NC(=O)c2ccc(Br)cc2)[C@H](NC(=O)c2ccc(Br)cc2)O[C@@H]1C	12417205	UKPGDVKOWKJPEK-JARDSOJUSA-N	512.198	3.847	0	40	KHAB	
Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1	12480228	VYXDVVHYPRUKBX-AJTFRIOCSA-N	501.562	3.949	0	40	KHAB	
COc1cccc([C@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	13028571	JIUKFCWLOUGZCU-WNCULLNHSA-N	505.619	3.638	0	40	KHAB	
COc1ccc(OC)c([C@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	13028797	DXQYKXHWMMTTJU-SKCUWOTOSA-N	535.645	3.646	0	40	KHAB	
CCOC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2cccnc2)cc1	13030833	OPQVLBPNNMDKOO-HHHXNRCGSA-N	528.613	3.940	0	40	KHAB	
COc1cc(OC)cc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)c1	17376734	TZEUHBZSMOHSFM-LYZGTLIUSA-N	597.690	3.582	0	40	KHAB	
COc1ccc(OC)c(N2C(SCc3ccc(Br)cc3F)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1	32640902	MFRYANYCTYHQSB-WMZOPIPTSA-N	515.426	3.880	0	40	KHAB	
COc1cccc(N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)c1	59838050	DWOOTDULGGBMET-UHFFFAOYSA-N	601.747	3.699	0	40	KHAB	
O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(COc2ccccc2)on1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	67878755	DWHLWRICSATEEO-VXKWHMMOSA-N	529.641	3.919	0	40	KHAB	biogenic,in-vitro
C[C@@H]1[C@@H](NC(=O)c2cnccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cc(F)cc(F)c3)[C@H](O)[C@@H]12	67898959	YFXMWYFYQNAXNQ-JLJARLLNSA-N	500.590	3.629	0	40	KHAB	biogenic,in-vitro
CN(C(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	97982446	BGVSYYRBTIGBLI-UHFFFAOYSA-N	576.034	3.917	0	40	KHAB	
COc1ccc(Oc2c(I)cc(C[C@H](NC(C)=O)C(=O)O)cc2I)cc1	104059094	BFCLKBBUOZJXOQ-INIZCTEOSA-N	581.144	3.829	0	40	KHAB	
O=C(N[C@@H]1CC[C@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1	137924675	CGDZXLJGHVKVIE-HNAYVOBHSA-N	566.531	3.686	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1	138830527	DKPDGXFAOUMQNV-KRWDZBQOSA-N	517.376	3.941	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c2ccccc2)cc1	215986279	JXUKYSWBABCOMZ-UHFFFAOYSA-N	552.634	3.725	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222650488	KOCNVXGIEFGJGR-MRXNPFEDSA-N	500.448	3.540	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	222661391	ZLXHNJGBYQPNST-VWLOTQADSA-N	588.524	3.610	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)CCc4ccc(S(=O)(=O)NC5CC5)cc4)cc32)cc1	222897534	ALJDNTOBLWRCGJ-UHFFFAOYSA-N	519.623	3.910	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223131674	CMFYPAMNPNPGNB-WOJBJXKFSA-N	513.635	3.931	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223581892	LPCSIKIVPOCUHS-GVAUOCQISA-N	566.496	3.866	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	223690720	PFPQQPJGQWKENM-QFIPXVFZSA-N	517.692	3.616	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223837226	KNNJRVWYBOEKSA-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
Cc1ccc2c(c1)O[C@@H](C(=O)NCc1cccc(CN3CCCC3)c1)CN2S(=O)(=O)c1ccccc1	224625471	MCXJJQFGBRTQEF-HHHXNRCGSA-N	505.640	3.864	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccccc2)c1	224708604	LAWDWXPUMKDTHS-UHFFFAOYSA-N	507.656	3.647	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(CN(C)S(=O)(=O)c2ccc(C)cc2)c1	224785592	IFYZXCJAQPRUHJ-UHFFFAOYSA-N	542.610	3.880	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@H](Cc1ccccc1)C(=O)NC1CCCC1	224803610	TXVWOORMOYSHOO-HHHXNRCGSA-N	559.688	3.838	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224970239	JTZHOMAUKNOADC-VWLOTQADSA-N	559.729	3.626	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225315741	IYCMHLQQYNPIIH-RUZDIDTESA-N	551.656	3.996	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225362662	JHPQAEXJLJVBBN-VWLOTQADSA-N	559.729	3.769	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	225432072	AAARRHYDGYVOHQ-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1OC	225734962	URRFASNOBIPZIP-MHZLTWQESA-N	581.735	3.882	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc(C)ccc2OC)c2ccccc2O1	226050620	KMLQQKSJSIFSJI-HSZRJFAPSA-N	545.013	3.820	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	260771232	ZGJLXLFJQARQMR-AREMUKBSSA-N	525.646	3.540	0	40	KHAB	
COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl	260807154	QZQYRYDHZNYYTA-LJQANCHMSA-N	536.094	3.633	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260960483	YCJQVUNVTPKTEK-LJQANCHMSA-N	568.534	3.803	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260969457	MFRJONVDLKQYHB-MOPGFXCFSA-N	552.093	3.947	0	40	KHAB	
COc1c(Nc2ncc(Cl)c(N[C@@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C(N)=O)n2)ccc2c1CC[C@H](N1CCOCC1)CC2	263584143	LAJAFFLJAJMYLK-PGPGWZCJSA-N	539.080	3.550	0	40	KHAB	
CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)CC1=O	408662113	MPHQVLDLZLOFLO-JKRGZKRKSA-N	512.562	3.601	0	40	KHAB	
CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1	408667487	UCTYRQFTOIIMKE-QGZVFWFLSA-N	517.376	3.941	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1cccc2ccccc12	408917682	AAUVNIRQEKRHBA-GTWFGUSFSA-N	514.603	3.969	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n32)c(OC)c1	408977854	KEWNFISSGCLVJP-PRLWALMFSA-N	571.655	3.908	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1	409088811	HECZCIWBCBPGFQ-UHFFFAOYSA-N	572.890	3.580	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)cc2)C1=O	409228422	AAHBSZSVGKRCRK-HYARGMPZSA-N	501.495	3.504	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)Nc2cc(Br)ccc2OC)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409375423	KLYWXWMQPVHGAD-XZOQPEGZSA-N	602.390	3.949	0	40	KHAB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2Br)c1	409376240	WFOVHHGWAYYTQI-FGZHOGPDSA-N	572.364	3.941	0	40	KHAB	
O=C1N[C@H]2CCN(C(=O)Cc3cccc(F)c3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037885025	QINWLIQQQVFVHZ-FPNNDXFKSA-N	547.671	3.576	0	40	KHAB	
Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2c(C)n(C)n(-c4ccccc4)c2=O)C3=O)cc1	1094580	MMCGPZGUGJICBB-UHFFFAOYSA-N	509.518	3.633	0	40	KHAB	
CCC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccccc1	6501423	NCCHCFGLLBBONN-JOCHJYFZSA-N	506.607	3.618	0	40	KHAB	
CCOC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCCCC(=O)NCc1ccc(OC)cc1)OCO3	8673684	NVVBYJMBVBYIBQ-UHFFFAOYSA-N	541.626	3.666	0	40	KHAB	
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2c4ccccc4C=NN2[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1	9427555	SOZZZIROBLNBEK-NAVOZUGXSA-N	500.942	3.866	0	40	KHAB	
COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)cc1OC	10041505	IZGIYTIFWJFELA-PKNBQFBNSA-N	516.023	3.855	0	40	KHAB	
COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(OC(F)(F)F)cc4)nn23)cc1	11025572	AGWSGDRXZRRUCB-UHFFFAOYSA-N	546.531	3.735	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@@H](C(=O)NC(C)(C)C)c3ccc(O)cc3)n2)o1	12477474	XFCRSIGOEJVGBO-XMMPIXPASA-N	520.565	3.771	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1	12481083	YTPHTQKRTQIFIU-ZBLYBZFDSA-N	517.561	3.649	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)sc(C(=O)N(CC)CC)c1C	12538949	WPEPAZHSJGRFTD-PKNBQFBNSA-N	516.572	3.639	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC(C)(C)CC)c1cc(OC)ccc1OC	13023942	KEYDJBMIJOASSV-SANMLTNESA-N	525.650	3.750	0	40	KHAB	
CCc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	13689534	FLYOQESTXSGKNW-YSRRZRNESA-N	504.590	3.939	0	40	KHAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccc(Cl)cc1	20637162	AGZKYVZJUCJVEM-WOJBJXKFSA-N	508.928	3.887	0	40	KHAB	
Cc1ccccc1NC(=O)CCNC(=O)c1nc(S(=O)(=O)Cc2ccccc2Cl)ncc1Cl	46086235	YCZINTRVNAYSEC-UHFFFAOYSA-N	507.399	3.824	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1	57608841	MICLCRKCXLGZES-RUZDIDTESA-N	500.559	3.554	0	40	KHAB	
Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)N32)cc1	70706479	XRYREAYTBCMORS-PTRBTKKBSA-N	552.587	3.523	0	40	KHAB	biogenic
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1	97981493	UQBWOUDYCQXFFQ-UHFFFAOYSA-N	543.667	3.545	0	40	KHAB	
COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cccc(OC)c2N(C(=O)CN2C(=O)c3ccccc3C2=O)C1(C)C	97999710	PQTRCMNTXDQKRP-UHFFFAOYSA-N	766.828	3.909	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(OC)cc3Br)c(=O)n2[C@@H]1c1ccc(OC)cc1	100263883	VZYGDSYFMSRKIQ-LYRGBEMXSA-N	587.492	3.977	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2F)cc1	100337637	LQVNURHGOFCMIX-SKCUWOTOSA-N	531.588	3.644	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)cc1	100346584	HBYLCRHAKPNXLQ-UHFFFAOYSA-N	526.644	3.585	0	40	KHAB	
CCOC(=O)c1ccc2c(c1)s/c(=N/C(=O)C1CCN(S(=O)(=O)c3ccc(Cl)s3)CC1)n2C	101093911	MZIVUCFDJMDPOT-XTQSDGFTSA-N	528.077	3.660	0	40	KHAB	
Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc3occ(-c4ccc(Br)cc4)c3cc12	101968853	UZLSOSZZIAAPCS-HXUWFJFHSA-N	570.396	3.838	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	103784268	NLMNFINVCDMHBS-WALVNQSHSA-N	560.603	3.798	0	40	KHAB	
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1	105602115	DUDOHFJMOLWOJE-UHFFFAOYSA-N	537.063	3.701	0	40	KHAB	
CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	108024407	VNRDENUXXPLNTI-KRWDZBQOSA-N	524.430	3.808	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC)c2ccc(F)cc2)cc1	222379333	XADKKXIGUSSDQE-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	222409586	WHXFLYLIWUQQKU-JOCHJYFZSA-N	553.681	3.679	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222509139	RXCUJBBLWNXWBH-ZDUSSCGKSA-N	540.391	3.942	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222661297	ZIFMXFLRLWZEGE-GFCCVEGCSA-N	524.829	3.715	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3cc(OC)c(OC)c(OC)c3)cc2)cc1	222703405	SPRCUGKCQMVUTQ-UHFFFAOYSA-N	544.626	3.949	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223440614	DNIJBYPEOSFBFG-GOSISDBHSA-N	543.608	3.814	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223779996	OQHZUMJOFDHBQK-JOCHJYFZSA-N	552.093	3.949	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224587494	IZILLHNAGOSJQO-AREMUKBSSA-N	543.686	3.530	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224685236	VSAOFTZVVUUKOC-INIZCTEOSA-N	544.899	3.810	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	225029619	OXUNSIAFIGERHK-QFIPXVFZSA-N	517.692	3.802	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225205136	YBDRJCHWXBBYAY-NRFANRHFSA-N	524.083	3.838	0	40	KHAB	
S=C(NCC1(c2ccc(Cl)cc2)CCCCC1)Nc1nc(N2CCOCC2)cc(N2CCOCC2)n1	225985351	RGRMKDTWOFLILC-UHFFFAOYSA-N	531.126	3.992	0	40	KHAB	
CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	260765826	FQIMQVVVCQIIMJ-JOCHJYFZSA-N	513.704	3.924	0	40	KHAB	
COc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(C)cc2)cc1OC	260838370	RMKUEVATVQXFCQ-LJQANCHMSA-N	526.611	3.856	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	260900684	DTCRTWAMACMZTA-ROUUACIJSA-N	556.498	3.995	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3ccc(C)cc32)cc1	260924587	IPYIQSDVLVBMNZ-UQBPGWFLSA-N	528.652	3.541	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260972019	MQCDYRKSQSITOD-RTWAWAEBSA-N	537.126	3.902	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	260982026	OGFDODMEGCAGDI-XXBNENTESA-N	508.084	3.871	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260982104	OHLMHZSURDFEKO-NTKDMRAZSA-N	505.656	3.876	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	261071396	PTIOANCBMJOYBE-RTWAWAEBSA-N	537.126	3.902	0	40	KHAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NCCCn3ccnc3)CC2=O)cc1)Nc1cc(Cl)cc(Cl)c1	408579133	MXIAJKFJYSGOIE-KRWDZBQOSA-N	530.412	3.767	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)CC1	408590575	HWHFEKDMRKWHEW-HSZRJFAPSA-N	514.047	3.587	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)C2CCCCC2)cc1OC	408625938	YTYHYXIGVYAFLA-UHFFFAOYSA-N	529.703	3.993	0	40	KHAB	
Cc1c(N(CC(=O)Nc2ccc(I)cc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	408779588	ZBKFJBRTJXIPIW-UHFFFAOYSA-N	602.454	3.923	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccc(F)cc1	408844101	VABFIYYAMCJZOU-YVVITCHPSA-N	528.561	3.773	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(OC)c(O)c(OC)c4)c(=O)n32)cc1	409079046	JVIOLEFRJSOFHI-OCEWKHMESA-N	557.628	3.605	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409336783	QHHFIIXIJGUJKX-QPWQWLJXSA-N	586.666	3.970	0	40	KHAB	
Cc1nc(-c2cccc(NC(=O)CN3CCO[C@@]4(CC=CCc5ccccc5OCCNC4=O)C3)c2)cs1	2037885037	RVGBBBVPKDQVEC-LJAQVGFWSA-N	532.666	3.826	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N(Cc1cccnc1)C[C@H]1CCCO1	782775	IJJKRIAARSTZNM-RLWLMLJZSA-N	547.660	3.843	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3F)[C@@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)o1	903902	PUULSQBPXFGNHO-NTKDMRAZSA-N	538.605	3.507	0	40	KHAB	
Cc1cccc(C)c1NC(=O)CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1	922916	PISQDHMSLRGHJN-HSZRJFAPSA-N	563.742	3.532	0	40	KHAB	
CC1CCN(CCCNC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)CC1	10540368	HPNIFYIEIAXVBE-UHFFFAOYSA-N	508.482	3.883	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3ccc(Cl)cc3)n2)o1	12702320	MWHPEPGGYJZDGY-ZJSXRUAMSA-N	527.025	3.703	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCCC1)c1ccc(C)cc1	12705282	ABTKXJJBUYMIOU-QHCPKHFHSA-N	521.643	3.978	0	40	KHAB	
O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@@H]2C=Cc3cc(Br)ccc3N21	13681089	RAHSECQGGUPZRL-LKZJFHPWSA-N	507.384	3.696	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccc(F)cc2)cc1	22324375	HNOWAWGWZGXXJD-GOSISDBHSA-N	504.605	3.610	0	40	KHAB	
CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccc(F)cc4)n(Cc4ccco4)c(=O)c23)C1	35432195	YNDPLHVUOUURQK-UHFFFAOYSA-N	512.588	3.874	0	40	KHAB	
O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59852229	JMIAUNKWPLMBBL-UHFFFAOYSA-N	547.743	3.721	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccccc1F	60028155	SEXSRSSAQYQQNG-UHFFFAOYSA-N	541.026	3.531	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)cc(Br)c1OC	97961844	QPOPVXKCVDRMAB-FNGUVFISSA-N	543.439	3.578	0	40	KHAB	
CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NO[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	100355283	RTVOULDYLGYXQU-AUSIDOKSSA-N	565.380	3.555	0	40	KHAB	
COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1OC	100547087	JSGWECRPVZHAME-UNOMPAQXSA-N	560.635	3.636	0	40	KHAB	
C[C@@H](NS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)c1)C12CC3CC(CC(C3)C1)C2	104826477	HFWJTCKWILAVLA-DKODJIDWSA-N	545.702	3.885	0	40	KHAB	
CCOc1cc(-c2nc3sc(-c4ccc(OCC(N)=O)c(OCC)c4)nc3s2)ccc1OCC(N)=O	110511058	LFAHLMRKTPDQFF-UHFFFAOYSA-N	528.612	3.612	0	40	KHAB	
COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br	205855370	YTWGRELCVOZWTR-MDWZMJQESA-N	504.200	3.879	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)CC1	222594040	QUJVIDNHQHHNSG-SANMLTNESA-N	584.094	3.860	0	40	KHAB	
CCOCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222814351	ORDKACZZCXQOFG-HXUWFJFHSA-N	550.121	3.673	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223699808	PLNPRNZLQQOMLF-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)ccc2C)c2ccc(F)cc2)cc1OC	223997664	WEYMWNJVBRVLSL-UHFFFAOYSA-N	516.591	3.850	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224127368	ICPJNKUSUIZOTJ-NDEPHWFRSA-N	581.735	3.945	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	224311914	JNZXDNFDNVNWCF-HXUWFJFHSA-N	604.578	3.515	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225001265	UQCURQWDRWJRNU-QHCPKHFHSA-N	571.740	3.913	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225086297	IFGBORBPUUTSCP-FCHUYYIVSA-N	517.692	3.882	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225372060	TVSUWUZOCLRYFE-JOCHJYFZSA-N	554.507	3.557	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NC(C)C)cc1	225674587	VESXQQDNAWQZRY-QFIPXVFZSA-N	643.759	3.867	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	260858144	KVYJVUVUISYFCZ-HHHXNRCGSA-N	597.734	3.894	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260929836	HJZKEHIJLSSMQD-GCJKJVERSA-N	554.109	3.845	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260949204	JMMVWHRFDTWSLP-GOSISDBHSA-N	538.508	3.856	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	260978375	NQVIDZIAGLTQRO-OAQYLSRUSA-N	517.692	3.882	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	261005607	SMFNNPVNPZHFSU-VXKWHMMOSA-N	501.693	3.951	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)sc2c1CCC2	408629497	CBAOUXJXURVLQU-UHFFFAOYSA-N	500.598	3.866	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408770392	WZOFDKLAXPHBLU-IYMWYRQMSA-N	543.439	3.578	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OC)cc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	408845929	NRICLMWHCWGHEM-GVMLUORFSA-N	552.649	3.611	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409030238	DVYALCFCUGPRBJ-WCDDXEHASA-N	675.554	3.529	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c2=O)=N1	409175133	QJGUVUUXLLPFCU-PSAPEEBNSA-N	728.662	3.986	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c2=O)=N1	409176211	YSZCWYQVRICJOR-AHNSQEAUSA-N	619.740	3.597	0	40	KHAB	
COc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)cc1OCCCN1CCCCCC1=O	585280277	LROXBMRKLBJNCG-YTTGMZPUSA-N	567.727	3.649	0	40	KHAB	
CC(=O)N(C)CCC[C@H]1C(=O)N(C)CCCCN(C(=O)CCn2ccnc2C(C)C)CCCOc2ccccc2C(=O)N1C	643560423	YGUMFRFFTXYJGU-NDEPHWFRSA-N	610.800	3.646	0	40	KHAB	
COc1cc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCCn1cc(C)cn1	2037940761	DMZYMSAITGFHBF-MHZLTWQESA-N	516.038	3.965	0	40	KHAB	
COc1ccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)Cc2nnnn2Cc2ccccc2)cc1OC	1373861	HNXUXWQOXFNNPE-UHFFFAOYSA-N	568.634	3.596	0	40	KHAB	
COc1cccc(-n2c(S[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1	3370720	AIAMHSZUHAEEMG-GOSISDBHSA-N	595.703	3.719	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n32)cc1	3770669	LTIUFYVMOPWWMY-QKSFETHESA-N	525.586	3.581	0	40	KHAB	
Cc1ccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(S(=O)(=O)c5cccc6ccccc56)C4)nc32)cc1	6161875	BVDCXESOBMXEHU-OAQYLSRUSA-N	514.611	3.593	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@H](C(=O)NC(C)(C)C)c1ccc(F)cc1	6600041	YQRKQLWDSKSPRK-QHCPKHFHSA-N	514.577	3.530	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(I)c3O)c(=O)n2[C@@H]1c1ccccc1	8406401	BTTZDRRFOGJNCB-RPXHZFJKSA-N	672.282	3.713	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(I)c3)c(=O)n2[C@H]1c1ccccc1Cl	8438286	DUMDWXZPCOKGOK-OBXYEHHASA-N	580.831	3.762	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN1C(=O)C(=O)c2ccccc21)[C@H](C(=O)Nc1ccc2c(c1)OCO2)C(C)C	8712835	JAUJWXZNPJBRJH-MHZLTWQESA-N	527.577	3.945	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC(C)(C)C)c1ccc(C)o1	12478542	YIVBJFYVGFJKRA-QHCPKHFHSA-N	506.563	3.841	0	40	KHAB	
CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)o2)cc1	12482204	GZNPESYKCKZWIE-WXVAWEFUSA-N	517.586	3.801	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2cc(C)cc(C)c2)cc1OC	13670155	LBVNJKCPRHTIOU-UHFFFAOYSA-N	517.692	3.898	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2)cc1OC	17376701	XPXVUFTVLLXKDY-RLWLMLJZSA-N	537.638	3.565	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)c1	20060960	XPIDMEYCPLWEOI-UHFFFAOYSA-N	508.021	3.854	0	40	KHAB	
COc1ccccc1CN(C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	20110620	RGAVPJGUMPDQKQ-UHFFFAOYSA-N	502.564	3.705	0	40	KHAB	
COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1	33659084	DCFWAMGZLJAOTM-XUJYPJAKSA-N	523.545	3.775	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](CC(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712191	HOQIEASJIWGZLJ-HICLHYEGSA-N	547.615	3.725	0	40	KHAB	biogenic
CCOc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2ccc(OC)cc2)cc1	97958310	UXLRDWOCFRJASL-UHFFFAOYSA-N	539.639	3.720	0	40	KHAB	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1	98046624	NOYZVEHAUMXVGX-IMRQLAEWSA-N	563.639	3.910	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1OC	100308946	ARNWYCVLESQVAT-XMMPIXPASA-N	551.669	3.987	0	40	KHAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1	100829750	XFBFYWUGKLXKAT-XUJYPJAKSA-N	508.530	3.865	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cccc54)[C@H]3C2=O)cc1	101592586	MKLPAYLHDZRLPE-PXFJVXAFSA-N	534.572	3.569	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	105497920	GPPYKWVGVKERHI-MFUBYVTQSA-N	587.492	3.977	0	40	KHAB	
CCN1CCC[C@@H]1CNC(=O)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C	108449647	CVOPJGXEVFAMOX-ZOTUOOSYSA-N	594.753	3.900	0	40	KHAB	biogenic
C[C@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1-c1ccco1	108879985	QJZKRFKDSWQKII-PASDCYSWSA-N	501.634	3.914	0	40	KHAB	
Cc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccccc2)cc1C	145601743	OXQIHWZEZZSJGB-UHFFFAOYSA-N	521.639	3.572	0	40	KHAB	
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	150428895	GCYIYNKKQGSLLP-UHFFFAOYSA-N	678.830	3.614	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@@H]1c1ccccc1	150558218	BTTZDRRFOGJNCB-WSDUQJHMSA-N	672.282	3.713	0	40	KHAB	
COc1cccc(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1	215937876	HNGGCPATGOKGHK-UHFFFAOYSA-N	561.682	3.533	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223645136	VMGTUGZVKUNGGH-JOCHJYFZSA-N	568.534	3.946	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223737319	ZCJSIWLQFFXYHQ-HFZDXXHNSA-N	583.682	3.875	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	224599312	FQFHRBQCMLLOHX-AREMUKBSSA-N	567.708	3.885	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1	224647270	SVCDYWDBAOLRFZ-UHFFFAOYSA-N	509.628	3.898	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224691900	QYGJZZUHACTONB-LJQANCHMSA-N	521.630	3.987	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224715781	SDLFFHHSJUAFON-MRXNPFEDSA-N	544.899	3.810	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)CC1	225147426	GNMDYJWEMRARHW-UHFFFAOYSA-N	512.444	3.917	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225156660	SODCRSUUDKFVHN-NHCUHLMSSA-N	537.126	3.902	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225219964	RCQLOQFITMQPJM-INIZCTEOSA-N	560.461	3.827	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1	225747656	HSQQYJHRLNSFJX-IBGZPJMESA-N	523.636	3.821	0	40	KHAB	
CCN(Cc1ccccc1)[C@H](c1cc2cc(OC)c(OC)cc2nc1O)c1nnnn1C[C@H]1CCCO1	253500022	XXCNFUPWQWRXFG-CJFMBICVSA-N	504.591	3.735	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260875499	GILWTNYBKRUGBD-RUZDIDTESA-N	501.693	3.903	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260992302	QDQQZWFFFILJLV-URXFXBBRSA-N	545.702	3.992	0	40	KHAB	
CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(OC)ccc3OC)CC2=O)cc1	408665345	DSTNVFLUBINYJJ-LJQANCHMSA-N	512.559	3.586	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1C	408677861	RYXGXVFKCPBOBT-UHFFFAOYSA-N	514.556	3.617	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cccc(OC)c1)C(C(=O)Nc1ccccc1)=C(C)N=2	408781069	RCRWKTSKOANISQ-GBIJUZDQSA-N	583.666	3.824	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408810286	JKQMBQARVUEHKB-IGSWSUAKSA-N	510.587	3.733	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OC)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408924420	IQSHFJDXFXTJHR-YOGOOIESSA-N	730.318	3.745	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409030976	FZKQXYKZQHTKLS-NRBGUCFGSA-N	645.130	3.808	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)CSc1nnc(CNC(=O)COc2c(C)cccc2C)n1C	409055085	CHPVTDPVZXPGTL-UHFFFAOYSA-N	579.464	3.771	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OC)cc(OC)cc3OC)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409092286	VDKAVHHNCGQZQO-LNXFQTKESA-N	647.544	3.994	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC	409102254	YGFIRTACLRQKAG-WLGHQHAYSA-N	647.535	3.734	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OC(C)(C)C	409336315	NKBQGPDNPLOWQE-IINYFYTJSA-N	588.224	3.952	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)c(Cl)c3)S(C)(=O)=O)cc2)c1	409408242	JPNRFSHLOXEPJR-UHFFFAOYSA-N	572.036	3.702	0	40	KHAB	
CC(=O)NC1CCN(C(=O)C[C@@]2(COc3cc(C)c(Cl)c(C)c3)CN(Cc3ccncc3)CCO2)CC1	585284312	JQFMCZXLLGMGAI-NDEPHWFRSA-N	529.081	3.519	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(-c4ccc(F)cc4)coc3cc2oc1=O)C(=O)O	2123479	JAYUEQUNGMBZFK-PTFIGZPYSA-N	522.529	3.928	0	40	KHAB	biogenic
O=C(CCCn1c(SCC(=O)c2ccccc2)nc2cc3c(cc2c1=O)OCO3)NCc1ccc2c(c1)OCO2	2975622	SKEJEPOQHQZKBH-UHFFFAOYSA-N	559.600	3.926	0	40	KHAB	
CS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4cc(Br)ccc4oc3=O)cc2)nn1	9787005	KXVSIQLRKFGHQY-UHFFFAOYSA-N	500.330	3.668	0	40	KHAB	
Cc1ccccc1CCN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1	12473689	WFJCAPVXJCWZCV-HSZRJFAPSA-N	523.634	3.757	0	40	KHAB	
C[C@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	12532758	WIDHWFANIJFVOM-DHINHOHASA-N	520.991	3.827	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)c1	12539782	QSRZSLYWNRMGRT-ZHZULCJRSA-N	522.048	3.837	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	13023548	NAGPNNISZCWJSE-SANMLTNESA-N	514.586	3.677	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@H](C)CCc3ccccc3)n2C)c1	14359635	RRYRPWHHUYQWPE-LJQANCHMSA-N	515.705	3.742	0	40	KHAB	
Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	22344401	QSOYWWBSVUYXIR-SFHVURJKSA-N	504.605	3.610	0	40	KHAB	
Cc1cccc(C)c1OC[C@@H](O)CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1	25702242	IFNAGGBQKGXCPA-SFHVURJKSA-N	506.974	3.722	0	40	KHAB	
COc1cc([C@H](c2c(C)n[nH]c2O)c2c(C)[nH][nH]c2=O)ccc1OC(=O)c1ccccc1Br	35171422	XVDVSBXIHCCSID-UHFFFAOYSA-N	513.348	3.919	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4ccc(CC)cc4s3)cc2)CC1	38139146	IGNBZAZEBXMCHN-UHFFFAOYSA-N	587.768	3.920	0	40	KHAB	
CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)cc2)C(C(=O)OCC)=C(C)N=3)cc1	97946177	MJKCANXUBLHNSI-OGRZUZBBSA-N	534.634	3.903	0	40	KHAB	
CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(NC4=NS(=O)(=O)c5ccccc54)cc3)CC2)cc1	97982577	ORBRXPBSYPPUDY-HXUWFJFHSA-N	566.705	3.908	0	40	KHAB	
O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	97990840	SFKCFDMAQCYWBG-UHFFFAOYSA-N	576.678	3.526	0	40	KHAB	
Cc1cc(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O	101491465	VVBNIZUPNSFBAR-WWJCJQDFSA-N	517.626	3.949	0	40	KHAB	
COC[C@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	103126987	VIEZLSMXQSFYFB-SFHVURJKSA-N	563.677	3.719	0	40	KHAB	
CSC[C@@H](NC(=O)COc1cc2c(c3oc(=O)cc(-c4ccccc4)c13)CCC(C)(C)O2)C(=O)N[C@@H](CSC)C(=O)O	103514686	LOHSFCIPKICUKD-RTWAWAEBSA-N	614.742	3.723	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	105500581	MRCNNHYPEDCIFI-PZHBDVNGSA-N	557.466	3.968	0	40	KHAB	
CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	108024402	VNRDENUXXPLNTI-QGZVFWFLSA-N	524.430	3.808	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222524518	SIEKTDLDZDEJIH-OAQYLSRUSA-N	524.083	3.755	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	222598207	XDARLSHTQPLJOW-FQEVSTJZSA-N	557.644	3.510	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	222939151	SCQIELRVZGQFAV-VWLOTQADSA-N	501.693	3.916	0	40	KHAB	
Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccc2)s1	223184242	SYCWGMYZHOWXFO-UHFFFAOYSA-N	507.597	3.830	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223242259	BSOPBIPSHZXLPN-JOCHJYFZSA-N	517.692	3.800	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223398838	BQPLFSJTBKZEMQ-AREMUKBSSA-N	575.106	3.868	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223425407	RWUJIZKRZRLRQJ-VWLOTQADSA-N	529.609	3.507	0	40	KHAB	
O=C(NCc1cccnc1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223439798	VPFTTXHLNCNRDS-JGCGQSQUSA-N	632.714	3.707	0	40	KHAB	
C[C@@H](NC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1)c1ccc(S(C)(=O)=O)cc1	223858600	WYJSSXMXHMDRPN-GOSISDBHSA-N	533.647	3.533	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223878079	RVGALXHEGWASCL-KRWDZBQOSA-N	554.482	3.830	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224922752	HGDDEOIEAHQWFN-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225139643	NKDNHRKMJJKNJL-GOSISDBHSA-N	550.077	3.701	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1	225477703	RSWFEAYFVOICBV-UHFFFAOYSA-N	519.689	3.599	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225699821	NXEKUXXKESFBDJ-QGZVFWFLSA-N	542.471	3.544	0	40	KHAB	
CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21	299823980	ADBUEVSHEJICCM-LZNHGOJSSA-N	618.734	3.815	0	40	KHAB	
CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCCN3CCOCC3)CC2=O)cc1	408573610	BYFLTYDQJJTOSL-JOCHJYFZSA-N	601.542	3.529	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@H]1c1ccc(F)cc1	408783932	OSKHTMUGNYPBIX-VZZQTLFRSA-N	507.370	3.950	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409079158	KTIJEIHFBVIECF-OINADKTASA-N	601.475	3.697	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409146418	SSHQCXVFWULXFE-ZCCPQQFYSA-N	639.572	3.620	0	40	KHAB	
CCOc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)cc1	409168287	MGOYALRWCGTMEJ-FQEVSTJZSA-N	531.565	3.501	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1	409181982	HHVVLHIODCXUPH-UHFFFAOYSA-N	561.445	3.835	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)Nc1ccccc1I)c1ccccc1	409379634	YWXIOHAHTJFTCE-PMACEKPBSA-N	559.312	3.766	0	40	KHAB	
CCc1ccc(NC(=O)CN2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)cc1	1615128846	WHSPMMACZYNQLW-CCNCKIRNSA-N	572.750	3.869	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccc(OCC)cc1	2164136	VXILTBNWOXANHA-VLOXRPPESA-N	543.439	3.665	0	40	KHAB	
COCCNC(=O)CSc1nnc(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1	6154218	SZMRPRUDBQMLJL-UHFFFAOYSA-N	529.622	3.504	0	40	KHAB	
COc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)Nc2cc(OC)ccc2OC)cc1	6973797	HUERLVJEERNFMN-UHFFFAOYSA-N	534.598	3.735	0	40	KHAB	
COc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@@H]2c2ccccc2F)cc1	9380936	BAROWTMZXFJAOI-HSZRJFAPSA-N	503.577	3.746	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3cccs3)n2)cc1	12704163	BKWUJEGBSYWXPB-URXFXBBRSA-N	508.648	3.518	0	40	KHAB	
CSCC[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N(C)Cc1ccc2c(c1)OCCO2	12980110	KYIMGIUGOXPMMU-GOSISDBHSA-N	518.579	3.535	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C(=O)N[C@H](C)CCc3ccccc3)C(C)C)CC2)cc1	15974703	GEMOGDZIIHUKHF-ATIYNZHBSA-N	513.704	3.674	0	40	KHAB	
CCOc1ccc(OCC(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)cc1	16047846	MVAHUMDHFQGOAF-UHFFFAOYSA-N	503.558	3.515	0	40	KHAB	
COc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1S(=O)(=O)NC(C)C	16575472	JSAOUGSSBAISDC-UHFFFAOYSA-N	507.656	3.929	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccccc1OC(C)C	16691448	RBBXITPXXAHBSM-ZDQFFALBSA-N	506.624	3.984	0	40	KHAB	
Cc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)c1C	20761585	TWWURYBRSQIAGK-KUXNCQQFSA-N	504.590	3.993	0	40	KHAB	biogenic
CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1C(=O)N1CCCCC1	26116746	VOEMNBHXURWKQB-SFHVURJKSA-N	517.673	3.744	0	40	KHAB	
CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)O[C@@H]3C[C@H](C)CC[C@@H]3C(C)C)CC2)c1	34797418	UVAHQLBZTKQNRX-DQMJNTIXSA-N	507.649	3.837	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccc(OC)cc3)N3CCOCC3)cc2)cc1	38140784	YECBZFDEAJOIFH-MHZLTWQESA-N	539.654	3.698	0	40	KHAB	
NC(=O)N[C@@H](CC(=O)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1cccc(Br)c1	97980196	LASYUDCLBJTXKT-PGLQMZEQSA-N	535.395	3.540	0	40	KHAB	
CSc1ccc(/C=C2\SC(=O)N(CCNC(=O)CN3C(=O)N[C@@]4(C[C@@H](C)CC(C)(C)C4)C3=O)C2=O)cc1	97980392	ZASNELPSJGBOBT-CEEIVOCCSA-N	544.699	3.698	0	40	KHAB	
O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc2c(Br)cccc12	100166223	QVKUEAOMKXAZEN-UHFFFAOYSA-N	534.457	3.750	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	100189914	WEVCUTGOLBXKET-RISWYLRJSA-N	550.633	3.521	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccc(OC)c2OC)cc1	100337057	FXGSXTINNZYVFZ-RBISFHTESA-N	559.623	3.527	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1	101389085	VXSPMTRZHHSUEC-ZGQJUUMOSA-N	533.588	3.602	0	40	KHAB	
CCn1cc(C(=O)NCc2ccccc2C(F)(F)F)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	102920669	LRTDEXCWWYMETG-UHFFFAOYSA-N	549.619	3.980	0	40	KHAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)c1	103041912	QRANIUMYRAYMKR-UHFFFAOYSA-N	533.697	3.929	0	40	KHAB	
Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccccc4I)cc3)nn12	105304050	VYKGHPNCVHOTOU-UHFFFAOYSA-N	534.408	3.570	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)cc1	107850616	YTECIOOAVJDGOV-UHFFFAOYSA-N	513.591	3.753	0	40	KHAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	113944857	YHTLPRJEKCMGON-QGZVFWFLSA-N	540.469	3.646	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222514192	KBIDDZLPELBKIY-GOSISDBHSA-N	578.062	3.855	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)CC2)cc1C	222580102	MDHVFMJGFYCTFF-UHFFFAOYSA-N	513.660	3.598	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222703566	RJMZDBPHVKMIJX-ZDUSSCGKSA-N	551.290	3.685	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1	222877136	RUSBGZYNJPLLOD-QHCPKHFHSA-N	507.656	3.705	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223012615	MWTWZBWSKJXBMC-LJQANCHMSA-N	538.508	3.857	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223085125	BJVAJESRTGEDMG-RUZDIDTESA-N	553.681	3.761	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223230137	CXMXXFAJJCSEQO-GOSISDBHSA-N	520.051	3.598	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223786005	ILHGVKPUSOYSDH-JOCHJYFZSA-N	534.078	3.988	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224040831	YYZONUFQDAPLSL-NRFANRHFSA-N	545.702	3.726	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224171964	JCHFSGNKSFIMEI-XMMPIXPASA-N	503.640	3.766	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224282594	QSEGMJWPINLQHF-HXUWFJFHSA-N	544.899	3.812	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224292621	DKHCJNPUHVVRPG-SFHVURJKSA-N	512.047	3.743	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224361484	ZJHZUDMRNIACOU-QGZVFWFLSA-N	514.475	3.949	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224756310	IVIFHDIBWPZBPC-SFHVURJKSA-N	583.524	3.677	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225077581	JGKAWDDMLMXGIZ-DHIUTWEWSA-N	516.708	3.557	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225152310	AZIHSJXWCGDSRI-QZTJIDSGSA-N	522.067	3.641	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225374005	SIJXRJWNYZSJAO-NRFANRHFSA-N	554.507	3.557	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225572082	RJAAGTAKOYPYGE-LJQANCHMSA-N	552.093	3.599	0	40	KHAB	
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@@](C)(C(=O)O)[C@H]5CC[C@]43C)[C@H]2C1	253480981	CFAJIMXUZRPYDP-RPPYRGNXSA-N	634.807	3.732	0	40	KHAB	biogenic,in-vitro
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260784858	JUJIAJGLUNPJME-HXUWFJFHSA-N	513.660	3.521	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	260865463	CEZWGROYAHQIGL-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261011316	ULGKXHPFTDLDTB-GOSISDBHSA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261012754	HDEBEVYVGMHIDH-FIPFOOKPSA-N	609.745	3.787	0	40	KHAB	
CCc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccccc3OC)CC2=O)cc1	408580055	PUCHGLBDYSIXLE-JOCHJYFZSA-N	501.583	3.944	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1Cl	408636492	RDDVLPKUPYSBHI-UHFFFAOYSA-N	504.948	3.954	0	40	KHAB	
CS(=O)(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)c1	408711155	YDXDUNBIXNMZME-UHFFFAOYSA-N	524.418	3.874	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408809400	HAVPPLGDJUGFQY-JCAJYURWSA-N	608.429	3.559	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c(Br)cc1O	409020961	WGEJGDOECMSAEV-UDWIEESQSA-N	532.416	3.548	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@H]1c1ccccc1OC	409108769	VXQXESMGAQUTMH-IJKLPWTBSA-N	591.715	3.660	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c2=O)=N1	409141068	LRWXBZBAQNZQDK-CJJGVWJISA-N	534.641	3.999	0	40	KHAB	
Cc1ccc(CN2C(=O)N/C(=C/c3cc(I)c(OCC(=O)O)c(I)c3)C2=O)cc1	409227031	OINDPERTANSDRP-LZYBPNLTSA-N	618.165	3.761	0	40	KHAB	
C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)[C@@H](C)C1	1569989248	LTVKHYYCQYQXDM-GMAHTHKFSA-N	542.684	3.594	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccccc3)n2)[C@H](C(=O)NC2CCCCC2)c2ccccn2)cc1	905804	KHYGWWLQQGIAHO-MHZLTWQESA-N	525.613	3.967	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2-[n+]2ccc(NC(=O)c3ccccc3)cc2)cc1	2429939	ZGNRMHBJPFEFGH-UHFFFAOYSA-O	539.597	3.918	0	40	KHAB	
Cc1cccc(-n2c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1	3298202	ZSBMMFOCSOARBG-UHFFFAOYSA-N	563.661	3.799	0	40	KHAB	
C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)c2C(N)=O)C1	3409089	WZXPRMJFPWZIPE-INIZCTEOSA-N	541.651	3.592	0	40	KHAB	
O=C(N[C@@H](CSCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1	4914464	SZPVITTWZIPPKT-RPWUZVMVSA-N	508.596	3.733	0	40	KHAB	
Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(C(F)(F)F)c(=O)[nH]c3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1	4921521	QFTZSUBIJAWRPF-PWRODBHTSA-N	532.471	3.542	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	6074900	SPNSNZBBMGLRTI-GGAORHGYSA-N	529.016	3.796	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	6178068	QDANSGYBAPGTJM-XMMPIXPASA-N	541.578	3.708	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(Cc1ccc(OC)cc1)C(=O)c1snc(C(N)=O)c1N	6462214	WRRGRVRPICBSOE-QFIPXVFZSA-N	539.658	3.530	0	40	KHAB	
COc1cc(C(=O)Oc2ccccc2[C@@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc(OC)c1OC	9379811	AGZWXKCZGTYQMY-HSZRJFAPSA-N	509.584	3.835	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c1	10363823	XYKXAJWDRXOHHG-UHFFFAOYSA-N	510.568	3.787	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1	12702077	PLMPSFSKQMUKCF-VWLOTQADSA-N	502.575	3.972	0	40	KHAB	
Cc1cc(OCC(=O)N[C@@H](CSCc2ccccc2)C(=O)NC(C)C)c2c3c(c(=O)oc2c1)CCC3	13608148	KWUFMFRSWXBYNP-QFIPXVFZSA-N	508.640	3.912	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1	13679286	QXKVHXRXKWKNPM-JOCHJYFZSA-N	525.602	3.953	0	40	KHAB	
COc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1	19940377	NPYKHVZJIITKFC-VWLOTQADSA-N	503.582	3.689	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1	22247736	UHBABUIQZFUBHK-SANMLTNESA-N	528.074	3.977	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(c4ncnc5sc(C)c(C)c45)CC3)CC2)c(C)c1	32727257	PLWHWRWLOGZMRC-UHFFFAOYSA-N	527.716	3.674	0	40	KHAB	
CCOc1ccc(OCCC(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1	32976306	XXCQGWWTDSFVFT-UHFFFAOYSA-N	514.582	3.568	0	40	KHAB	
COc1ccc(OCC(=O)Nc2cc(-c3ccc(OCC(C)C)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1	41155985	FQWLCEUPAHVVQK-HXUWFJFHSA-N	513.616	3.971	0	40	KHAB	
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@H](C)N1CCN(c2ccccc2OC)CC1	57058799	LDWKJNLIMNYECA-HNNXBMFYSA-N	515.408	3.875	0	40	KHAB	
Cn1c(=O)c2c(ncn2C[C@@H](COCc2c(F)cccc2Cl)OCc2c(F)cccc2Cl)n(C)c1=O	97949803	RTZBOIBWMZZHCG-AWEZNQCLSA-N	539.366	3.821	0	40	KHAB	
O=C1/C(=C/Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2	97980458	HRZYYDYYEGKKPJ-HZHRSRAPSA-N	555.572	3.642	0	40	KHAB	
CCC(CC)C(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)co2)s1	97990864	HCKWJXCWSQLJNV-UHFFFAOYSA-N	566.683	3.628	0	40	KHAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1C	100284963	ZLDJOZCJWDCNDF-DEOSSOPVSA-N	529.622	3.851	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1OC	100309439	WVGVTUCRBYQGEE-XMMPIXPASA-N	551.669	3.905	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1sccc1C	100336041	ZUXVCNVXWWOHTG-HFZDXXHNSA-N	533.654	3.875	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4ccc5ccccc5c4n3C)cc2)CC1	100846755	PQNLGWCJAPUXGE-RFBIWTDZSA-N	538.651	3.597	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(F)cc1	111470526	GJSDPHMFYHUXTP-JCAJYURWSA-N	531.403	3.709	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)[C@H]4CCCN(S(=O)(=O)c5ccc(OC)c(OC)c5)C4)cc32)cc1	222572315	GGCVFDPQLQNHOF-QFIPXVFZSA-N	579.675	3.955	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	222653803	HOJDLYQIYJIKLZ-AWEZNQCLSA-N	520.866	3.885	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222721111	GKHMBXPYNRCVQX-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	223470752	ZHGSEVJHFLDWFF-HHHXNRCGSA-N	537.682	3.795	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](C(=O)NCc2ccncc2)c2ccccc2)cc1	223508671	YQMDIHAKXZZNIF-MGBGTMOVSA-N	644.750	3.576	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCC1	223785919	IGSXGKROZPURMZ-IBGZPJMESA-N	506.068	3.745	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223847948	VINBZRHFSYISFD-KRWDZBQOSA-N	514.475	3.930	0	40	KHAB	
C[C@H](NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	223883708	VJVZTJRUBBATIF-HNNXBMFYSA-N	506.568	3.533	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCOc2ccccc2OC)S(=O)(=O)c2ccc(F)cc2)cc1	223901889	YEAMEWRXPOBNCV-UHFFFAOYSA-N	502.564	3.624	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224048336	DWIJHWMEDVVMME-LJQANCHMSA-N	566.120	3.989	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	224306619	MVNOQRUWEPSDTB-FQEVSTJZSA-N	505.656	3.905	0	40	KHAB	
CCc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224479597	WPTLPVFQOZRQDB-QFIPXVFZSA-N	531.719	3.993	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225222874	KJSNYGYXCWAENS-GOSISDBHSA-N	576.513	3.850	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225662460	VCJGZTILXJVIFT-FQEVSTJZSA-N	503.665	3.527	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c1	226001485	LMWRYWSPGXJGDH-UHFFFAOYSA-N	536.075	3.695	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc2O1	226042762	QIXRTCIOXPNJMA-XMMPIXPASA-N	514.644	3.902	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	260989290	PSQUAAOEKBFXBE-OFVILXPXSA-N	517.692	3.800	0	40	KHAB	
COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)c(C)c2)cc2cc(Br)ccc21	408582299	WIURUJPFJFCHSZ-UHFFFAOYSA-N	566.250	3.950	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	408616671	HJWVPXRFKNLKAS-QFIPXVFZSA-N	525.602	3.877	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl	408626782	WZJJOIYPHDQWPQ-HNNXBMFYSA-N	519.973	3.773	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(OC)cc3)c2=O)=N[C@H]1c1ccc(Br)cc1	408728998	ADMLVXCBDFSCDI-FNGUVFISSA-N	513.413	3.678	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O)Nc1cccc(Cl)c1	408962779	UXADXDUMUITZGL-UUYOSTAYSA-N	539.013	3.829	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1cc(Br)ccc1OC	409023858	LAAUSEMDDRXCIL-BMPFTUQGSA-N	609.502	3.560	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	409114569	IKKMEBLDACWRMT-FFVRTPRESA-N	625.703	3.741	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C4\C(=O)Nc5ccc(C)cc54)c(=O)n32)c1	409122373	YUGJPVZIZFYCRC-ULWNEYHBSA-N	536.613	3.513	0	40	KHAB	
Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)cc1	409136562	RTMNTXVONUYJBG-CQSZACIVSA-N	535.411	3.950	0	40	KHAB	
COCCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1	409196836	YDPBQMDTEKOJLT-UHFFFAOYSA-N	510.237	3.709	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2ccc(Br)cc2)C1=O)Nc1ccccc1N1CCOCC1	409203850	ZWZRDJJEOWUPMQ-CPNJWEJPSA-N	502.390	3.961	0	40	KHAB	
COC(=O)C[C@@H](c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O)c1cc2cccc3c2n(c1=O)CC3	524729995	QNHBZTRUTWOVNJ-KEEVHDRGSA-N	556.571	3.895	0	40	KHAB	biogenic
Cc1nc(CCC(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cc([C@H]2CCCN(S(C)(=O)=O)C2)n1	643559288	BUFCIQZIXGMBJR-MHZLTWQESA-N	625.836	3.777	0	40	KHAB	
CC(C)[C@H]1Cc2c(sc3nc(S[C@@H](C)C(=O)N4CCOCC4)n(Cc4ccccc4)c(=O)c23)CO1	1239977	UOFDCGQSHZZYST-FXAWDEMLSA-N	513.685	3.943	0	40	KHAB	
Cc1cc(Br)ccc1OCC(=O)NCCNC(=O)COc1ccc(Br)cc1C	2135219	IKBIDPLTOBTDHH-UHFFFAOYSA-N	514.214	3.519	0	40	KHAB	
O=C(CCCn1c(S)nc2ccc(Br)cc2c1=O)N1CCN(c2ccc(F)cc2)CC1	2973773	DCVLWACEKFAMOH-UHFFFAOYSA-N	505.413	3.716	0	40	KHAB	
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc4c5ccccc5n(C)c4n3)cc2)c1C	3623035	WWPSRCGYXMEPKM-UHFFFAOYSA-N	523.600	3.653	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@H](C(=O)NC(C)(C)C)c3ccncc3)n2)cc1	6279825	LAFAQHSNEXYAMR-VWLOTQADSA-N	515.593	3.867	0	40	KHAB	
COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccccc2N(C(=O)CN2C(=O)c3ccccc3C2=O)C1(C)C	8456471	ZVXZEIGZRUUMDJ-UHFFFAOYSA-N	736.802	3.900	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)c2)cc1	12526204	IUUDMQLLYXRUBF-QHCPKHFHSA-N	515.657	3.669	0	40	KHAB	
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc2ccccc2c1	12565940	UWRDMIXYSUFJSP-UHFFFAOYSA-N	503.646	3.508	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(CN2CCOCC2)o1	17413907	YXABAMBZBVYCIF-GIGWZHCTSA-N	579.625	3.659	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	19940706	LTYNXIDFVZBGPZ-RUZDIDTESA-N	515.618	3.723	0	40	KHAB	
CCOc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1Cl	22227962	UGPHGKGHEKQLGY-UHFFFAOYSA-N	501.070	3.871	0	40	KHAB	
COc1cc([C@H]2C3=C(COC3=O)N(c3ccccc3)[C@@]3(Nc4ccccc4)COC(=O)[C@H]23)cc2c1OCO2	35326539	XYGODGIBYGKECA-KULFAVDPSA-N	512.518	3.820	0	40	KHAB	
O=C1N[C@@H]2CS[C@@H](CCCCC(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)[C@@H]2N1	35361663	BCVWLAYSDSIVNI-GIFXNVAJSA-N	514.642	3.924	0	40	KHAB	
CCOc1cccc(CNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	59924767	ORGLUZDMWOHDEX-UHFFFAOYSA-N	544.626	3.631	0	40	KHAB	
Cc1cc(SCC(=O)Nc2ccc3c(c2)OCO3)nc(SCC(=O)Nc2ccc3c(c2)OCO3)n1	82086883	RAGKQBRFSKIABO-UHFFFAOYSA-N	512.569	3.704	0	40	KHAB	
CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)(c2ccccc2)CC1	97957048	NDQOZKWIJOBMQL-DQEYMECFSA-N	549.668	3.758	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)o1	100288975	UNBBWHKIOVOIMT-MHZLTWQESA-N	558.595	3.552	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2	101391345	UQRYPVGZWLLCCE-LKYDWOEASA-N	554.990	3.760	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)c2cc(C)cc(C)c2)cc1OC	105887760	DZXLVZYOUNRGEA-UHFFFAOYSA-N	553.681	3.873	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)[C@H]2[C@@H]3C=C[C@]4(CN([C@@H](c5ccc(Cl)cc5Cl)c5nnnn5-c5c(C)cccc5C)C(=O)[C@H]24)O3)CC1	150397777	XXYCGVNNGXOORK-RTYRNFOYSA-N	666.566	3.758	0	40	KHAB	
Cc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1	222568751	WQNKXCZDUDTGIO-SANMLTNESA-N	547.677	3.552	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222653176	PDCFVBFPUOGXNY-ZDUSSCGKSA-N	536.865	3.585	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	222801439	KWXMRIQHJRKMKC-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](Cc2ccccc2)C(=O)NCCCOC(C)C)cc1	223224120	YWYCZMOMRMXXRN-XIFFEERXSA-N	667.825	3.666	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223240920	GMXAKTJHIDVGFT-DEOSSOPVSA-N	517.692	3.882	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223314969	SQNZDMLANFNYOQ-XIFFEERXSA-N	618.800	3.622	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	223385151	MWJFJULEIODCQR-SANMLTNESA-N	541.645	3.891	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	223420698	KWDWFEAEVHSJDQ-AREMUKBSSA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223563197	CSNWCLMALHYQCC-AREMUKBSSA-N	602.551	4.000	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223892388	KYJDTZMWWQYJJU-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2cc(Cl)ccc2OC)cc1OC	224369094	NIQIWCMORDFZKF-UHFFFAOYSA-N	682.217	3.931	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224799214	AUJUULTVLDSUSC-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224963896	FSZTXMPTWDWAQT-NRFANRHFSA-N	545.702	3.644	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225211371	YVFPYGBBUYNEHL-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
COc1cccc(-c2noc(CN(C)C(=O)CCCN(c3cccc(Cl)c3C)S(C)(=O)=O)n2)c1	225211635	YNTIXOZMBRJNJQ-UHFFFAOYSA-N	507.012	3.912	0	40	KHAB	
COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)cc1Cl	225236628	QQOQZHMZGNKABU-RPWUZVMVSA-N	537.049	3.818	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225448688	NYAPEFROTZJSBL-AREMUKBSSA-N	509.672	3.836	0	40	KHAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)C1	260753544	ZOOVHBKTFOZHTG-SFHVURJKSA-N	541.066	3.824	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	260927986	HIQPDJGGUCUPSU-YADHBBJMSA-N	517.692	3.882	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	260978454	NUAITPOIEFZPRX-JPYJTQIMSA-N	568.534	3.946	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1C(=O)N1CCOCC1	408693007	AXDKPTAWPYEVOG-UHFFFAOYSA-N	581.672	3.922	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408809573	HCEMGUJVTHOVCN-MZANGIHLSA-N	543.645	3.625	0	40	KHAB	
COc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1I	409018352	LJBYIBYYGGQGKH-CXUHLZMHSA-N	617.181	3.744	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(I)c1OC(C)C	409022959	ACCBRCMSPYZOSU-VCHYOVAHSA-N	549.365	3.927	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(N(C)C)o3)c2=O)=N1	409049060	YBBMVLZZWNCEOK-YSSBIZNGSA-N	530.046	3.900	0	40	KHAB	
CC[C@@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC	409123455	GIHRVGOHKZTTCJ-VVBXCHJUSA-N	513.410	3.530	0	40	KHAB	
Cc1ccc(Cl)c(OC[C@@]2(O)CN(Cc3cccc(OCCn4nc(C)cc4C)c3)CC[C@@H]2O)c1	585281168	FRWDYDWKNNRKPQ-SVBPBHIXSA-N	500.039	3.917	0	40	KHAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)cc2)nc(OC)n1	934279	OHIASSGJJAUPRZ-UHFFFAOYSA-N	518.551	3.778	0	40	KHAB	
Cc1cccc(-n2c(=O)c3c4c(sc3n3c(S[C@@H](C)C(=O)N5CCOCC5)nnc23)CO[C@@H](C(C)C)C4)c1	1293728	FYSPFWHXRUODTM-FXAWDEMLSA-N	553.710	3.840	0	40	KHAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4nc(C)c(Br)cc4[nH]3)cc2)nc(C)n1	1878450	ABVKALPEYOVPOI-UHFFFAOYSA-N	562.475	3.967	0	40	KHAB	
O=C(Nc1nc2c(ncn2[C@@H]2C[C@@H](OC(=O)c3ccccc3)[C@H](COC(=O)c3ccccc3)O2)c(=O)[nH]1)c1ccccc1	4887501	HXLPIODNCVXLAK-SGNDLWITSA-N	579.569	3.742	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC(C)(C)C)c3cccs3)n2)cc1OC	6074729	PBJDFQUPSHTSMB-AREMUKBSSA-N	592.678	3.879	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)S(=O)(=O)c1cccc2nsnc12)OCCO3	6445961	HMUOXIBYYYEETQ-UHFFFAOYSA-N	538.582	3.834	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3cccc(C)c3)n2C)sc2c1CCCC2	9475188	HCMXXNLFPWMEPB-UHFFFAOYSA-N	527.672	3.901	0	40	KHAB	
COc1ccc(CN(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	12489278	IKTWVIHDCBLDBT-BVAGGSTKSA-N	521.639	3.552	0	40	KHAB	
CCOC(=O)C1=C(CSc2ncnc3c2cnn3-c2ccccc2)NC(=O)N[C@H]1c1ccc(OC)cc1	14128544	XZGURZRTKIQPSG-QFIPXVFZSA-N	516.583	3.788	0	40	KHAB	
O=C(CSC1=NS(=O)(=O)c2ccccc2N1Cc1ccccc1)N1CCN(c2ccc(F)cc2)CC1	21117647	ZWIZZPIFIOQSJL-UHFFFAOYSA-N	524.643	3.973	0	40	KHAB	
Cc1ccc2c(=O)c(-c3nc(-c4cccc(F)c4)no3)cn(CC(=O)Nc3ccc4c(c3)OCCO4)c2n1	21655133	OCVMVXQUZALAJD-UHFFFAOYSA-N	513.485	3.971	0	40	KHAB	
COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2cc1OC	22867558	QYOHVMOFCHCVIE-NDEPHWFRSA-N	543.672	3.944	0	40	KHAB	
CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)N32)cc1	70706830	NIVVVXSDRYUPGY-NJIBMQBXSA-N	593.640	3.833	0	40	KHAB	biogenic
COCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	100090882	KFNQLBTZFMKFLI-DEOSSOPVSA-N	544.029	3.701	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(C)o1	100290922	LSLRIMZCVIELOT-AMGIVPHBSA-N	562.602	3.767	0	40	KHAB	
CC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1	100339435	IXSLJDMVZXVRHR-IBGZPJMESA-N	534.729	3.760	0	40	KHAB	
CC(C)C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O	100769677	MKUWTLUBAZBQTF-BJESRGMDSA-N	517.667	3.661	0	40	KHAB	
COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4ccc(Br)cc4)n3n2)cc1OC	101035306	XYMYDYCIQLSHNT-UHFFFAOYSA-N	523.434	3.759	0	40	KHAB	
O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1	102915863	PVBXRKDBDCKYQI-UHFFFAOYSA-N	587.883	3.948	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)CN2C(=O)NC(c3ccc(OC)cc3)(c3ccc(OC)cc3)C2=O)cc1	103136719	BRPUEQAYZSKMQN-UHFFFAOYSA-N	531.565	3.705	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC)c2ccccc2)cc1	222419189	MYLHXHNTWCYTNM-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222888974	XSKDGQLLWRVHEU-DEOSSOPVSA-N	503.665	3.573	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H](C)C(=O)NCCC(C)C)cc1	222953465	IGFZCZCUDOMTQZ-QHCPKHFHSA-N	543.730	3.992	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222967556	DXQHMICUYAAFOP-QGZVFWFLSA-N	528.046	3.587	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223261800	VQVXDCQOCDSGQR-JOCHJYFZSA-N	513.660	3.642	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223400895	PWLMYBLOVLWPIG-DEOSSOPVSA-N	554.068	3.651	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223602654	WQVVTIQSSBZBAC-QFIPXVFZSA-N	533.691	3.500	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl	223733218	QWMRTOMXYAYLJX-IBGZPJMESA-N	506.068	3.891	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	225417255	OFAUGMIQLBBTRQ-VWLOTQADSA-N	517.692	3.883	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225419256	YMPCHDIIJSNECL-QHCPKHFHSA-N	521.655	3.714	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225687571	KPSYELRCZPNOPM-LJQANCHMSA-N	509.619	3.701	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1C	260896369	MWQGARDNKKNKOR-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
CC(C)[C@@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21	408654074	JNFRZFCFUWEAPE-DBTHPOPASA-N	527.448	3.899	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408767876	GYKTZRVRWAXBHY-QZMHYXCESA-N	603.491	3.595	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408770629	ZRUDCZQULPWFAA-LIHBCPLWSA-N	715.360	3.897	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(C)cc1	408824249	HNVMPUKMFVFXQO-ZRELAVNMSA-N	557.466	3.886	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OC(C)C	409031899	BIEPLMNSEXXOGS-ZMIGGIFCSA-N	506.624	3.984	0	40	KHAB	
O=C(Cn1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2ccccc21)Nc1ccc(Cl)cc1	409130782	NHEBFRFEYNXFKP-LPYMAVHISA-N	539.013	3.829	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)ccc1OCc1ccc(I)cc1	409134021	RMMZAYRSRYPNQI-RQZCQDPDSA-N	525.320	4.000	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(Cl)c1Cl	409253293	WSDKMRPPMOCZIM-UHFFFAOYSA-N	534.487	3.963	0	40	KHAB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(I)cc2)ccc1OC(C)=O	409380951	CJHXMRAVLVWJHC-CLJLJLNGSA-N	735.436	3.633	0	40	KHAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CN(C(=O)c3ccc4nn[nH]c4c3)CCO2)ccc1Cl	585287401	VWBLIWCIKHLNOX-AREMUKBSSA-N	512.010	3.613	0	40	KHAB	
CCOc1ccc(CN2CCC(N=c3nc[nH]c4sc(C(=O)N5CCOCC5)c(C)c34)CC2)cc1Cn1ccnc1	585292878	PJJMLEQCMVPSRS-UHFFFAOYSA-N	575.739	3.614	0	40	KHAB	
COc1cc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2cnccn2)cc(OC)c1OC	920810	BMQMXFVLVFNMQM-XMMPIXPASA-N	508.575	3.928	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	2049433	WVKNSXSHCHVBBD-PGPKDTDWSA-N	500.020	3.891	0	40	KHAB	
O=c1nc([C@@H]2CCCN(S(=O)(=O)c3cccc4ccccc34)C2)[nH]c2c1nnn2Cc1cccc(Cl)c1	6161845	FIIAOWJVEZUBHK-LJQANCHMSA-N	535.029	3.938	0	40	KHAB	
COc1ccc(NC(=O)C2(N(Cc3ccco3)C(=O)CN3C[C@H](c4ccccc4)NC3=S)CCN(C)CC2)c(OC)c1	8748386	IZJNLEYHYKIYNV-AREMUKBSSA-N	591.734	3.660	0	40	KHAB	
COc1ccc([C@@H](CC(=O)N2CCN(c3ccccc3F)CC2)N(C)S(=O)(=O)c2ccccc2)cc1	19936161	FUMFXRBVXGSDOO-AREMUKBSSA-N	511.619	3.935	0	40	KHAB	
Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)n1	20177582	CHBSEOPBESURLY-UHFFFAOYSA-N	502.644	3.822	0	40	KHAB	
CCS(=O)(=O)N1C[C@H](C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)Oc2ccccc21	26112754	HFAYPWTYFSOHCP-AREMUKBSSA-N	505.640	3.538	0	40	KHAB	
CC(C)(C)c1ccc(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1	36091236	BLIVAJSEFMXRKZ-UHFFFAOYSA-N	521.749	3.566	0	40	KHAB	
Cc1nn2c(nnc3c(=O)n(NC(=O)COc4cccc5cccnc45)ccc32)c1-c1ccc(Cl)cc1	40396018	JIYRAXQTFFQZBP-UHFFFAOYSA-N	511.929	3.765	0	40	KHAB	
COc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)cc1Cl	59852717	GFRVTMSPGUSNMS-UHFFFAOYSA-N	553.062	3.729	0	40	KHAB	
CC(=O)O[C@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C	101579979	OVLXKRHSADOGDV-OBHIHTNZSA-N	600.702	3.695	0	40	KHAB	
COCCCN1C(=O)/C(=C\c2cnn(C)c2)N=C1SCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2	102000558	AUDKLIYKTCTTDL-XDHOZWIPSA-N	559.714	3.873	0	40	KHAB	
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)CSc1nnc([C@H](NC(=O)OC(C)(C)C)C(C)C)o1	103494050	SMOQRYGCGRTZCB-TZIWHRDSSA-N	543.646	3.991	0	40	KHAB	
O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21	103760978	AZAANWYREOQRFB-QCDSWUKFSA-N	557.601	3.773	0	40	KHAB	
CCOC(=O)C1=CC2[C@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@H]3C1[C@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@H]21	150386174	CNHKOPBFZVYGQI-ICAWZMBCSA-N	722.273	3.556	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@H]1c1ccc(OC)cc1	150641033	GTLPWLDUPFROCV-JYWRCUDFSA-N	702.308	3.722	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)c(Cl)c4)C3)cc2)CC1	222536388	QNNSKYZQSNCIMF-QGZVFWFLSA-N	521.035	3.983	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c2ccccc2)cc1OC	222677093	FOVAGAWAQQNLNA-SFHVURJKSA-N	512.584	3.548	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222697272	MTXRCDGSLKFNSY-FQEVSTJZSA-N	540.469	3.860	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223051470	USNKQKVAWBRRRD-FQEVSTJZSA-N	517.692	3.917	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	223053154	AFDHBUQMZQRCLD-INIZCTEOSA-N	544.899	3.730	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223455337	WMAIYDAURFLOCH-NVQXNPDNSA-N	547.677	3.694	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223666593	XPVCRAUUADADPM-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223703309	HXAWHBBHKPQQTO-QHCPKHFHSA-N	545.702	3.726	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223787071	OCDQOUKNZVOAGX-NRFANRHFSA-N	520.051	3.598	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223867965	ZGQQIKMTPXQJRW-HXUWFJFHSA-N	587.645	3.875	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224361529	ZJHZUDMRNIACOU-KRWDZBQOSA-N	514.475	3.949	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	225036025	SPUPGHLHMUBQOL-NRFANRHFSA-N	533.691	3.584	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225244766	NZUXWFGSBMEHIN-NRFANRHFSA-N	538.066	3.558	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225672761	RPAMRZRIOLWNMV-FQEVSTJZSA-N	511.644	3.556	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1	225804779	SCUGFIQODFRGGM-UHFFFAOYSA-N	610.135	3.595	0	40	KHAB	
CCC[C@H](C)C[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O	257372304	CFOIYOQEQJFMGC-UGOZDHGQSA-N	705.839	3.593	0	40	KHAB	biogenic,in-vitro
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1C	260731357	DXORMKYXALCYDK-FYBSXPHGSA-N	591.730	3.948	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)C)c1ccc2c(c1)OCO2	260847194	CRYKVDWEZLPBBC-AREMUKBSSA-N	583.682	3.875	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	260907734	WVZNNFBDZFJSPW-HHHXNRCGSA-N	555.672	3.765	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	260990138	CMZMRSYJTMRHMD-ROUUACIJSA-N	582.517	3.666	0	40	KHAB	
COc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)CC2=O)c(OC)c1	408640646	BHHPFMIDWHFJKL-FQEVSTJZSA-N	553.589	3.559	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCCCC4)c3)cc2)cc1	408693219	KTECXNKDFLHYAH-UHFFFAOYSA-N	559.666	3.932	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1OC	408724783	BZIBWYORQWFLQI-WVWKGNOCSA-N	620.465	3.516	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408825492	ARFCOYUHKDRQMQ-DPWKNNTCSA-N	538.931	3.708	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(F)(F)F)c3)c(=O)n2[C@H]1c1cccc(OC)c1	408880888	KHDBFINVXCBKQX-FNGUVFISSA-N	517.529	3.847	0	40	KHAB	
COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1O	408924430	IVRWICQRSLKCMB-QKSFETHESA-N	511.603	3.897	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408939952	IZZOTHRHCVVTPT-BFHGZXLWSA-N	549.830	3.538	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409030236	DVYALCFCUGPRBJ-VZFFITARSA-N	675.554	3.529	0	40	KHAB	
COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(Sc5nc(C)cc(O)n5)o4)c(=O)n32)c1	409102076	UTWLJIOJXGLUDP-AHBWMYNMSA-N	608.698	3.752	0	40	KHAB	
CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O	409150762	DMGBORUCDOPAHH-UFWORHAWSA-N	563.382	3.795	0	40	KHAB	
O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)c(F)cc2c1=O	1889303151	GUPPAMAJIDIUBD-UHFFFAOYSA-N	535.963	3.700	0	40	KHAB	
CCOC(=O)C1=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1ccc(C(C)C)cc1	2274888	DUDIVQPBQCCXPC-ZBDCHNAPSA-N	546.689	3.797	0	40	KHAB	
C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C2=O	3376182	GCIKWWYATRGUIK-QKVFXAPYSA-N	503.905	3.977	0	40	KHAB	
CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NO[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12	4292500	RTVOULDYLGYXQU-CVDCTZTESA-N	565.380	3.555	0	40	KHAB	biogenic
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)cc2c1	6134189	QLIXTRLLOHZKEE-UFHPHHKVSA-N	543.672	3.621	0	40	KHAB	
COc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)o2)cc(OC)c1OC	9412938	YDRAQEUTCMBKQP-OAHLLOKOSA-N	516.576	3.578	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)cc1	12703877	BCZRKYBJKABVHI-VWLOTQADSA-N	502.575	3.972	0	40	KHAB	
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1	12933098	DAYDSSJIXKJCBO-UHFFFAOYSA-N	513.566	3.813	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(=O)OC)cc1	13023515	OQGJSFBYRORPOR-RUZDIDTESA-N	514.586	3.692	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(OC)c(OC)c3)cc2)cc1Cl	20020970	XYJFXGOZMOFJPL-UHFFFAOYSA-N	520.991	3.862	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1	20235713	YQMZCUSZVYHHBW-UHFFFAOYSA-N	512.628	3.965	0	40	KHAB	
O=C(Nc1nc2ccccc2s1)[C@@H]1CC(=O)N(CCCN2C[C@H](C(=O)Nc3nc4ccccc4s3)CC2=O)C1	29747797	FIDMVYDKLJJGHC-IAGOWNOFSA-N	562.677	3.570	0	40	KHAB	
CCN(CC)C(=O)CN1C(=O)[C@@]2(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21	29748778	NARPJTZOCATBAH-HHPKZISASA-N	589.696	3.594	0	40	KHAB	
O=C(Nc1ccc(I)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	44901857	UGCFTKHZUYTKNU-SFHVURJKSA-N	512.413	3.904	0	40	KHAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	59838246	YYNFHFCLKJNRAD-SANMLTNESA-N	620.591	3.830	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59852135	VEDAQDXDYOOUNY-UHFFFAOYSA-N	590.123	3.571	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@H]1c1ccccc1OC(C)C	100217231	NXWIRIIAIOQQCQ-CNEDASOKSA-N	578.428	3.783	0	40	KHAB	
COC(=O)Cn1c2c(sc1=O)[C@H](c1cc3c(c(OC)c1OC)OCO3)CC(=O)N2c1cccc(Cl)c1	100251125	QDNMGRGIDNMLKJ-HNNXBMFYSA-N	532.958	3.682	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)Nc4ccc5c(c4)OCO5)[C@@H]3C2=O)cc1	101117080	VJAWRABMSDYDMX-QUMGSSFMSA-N	509.518	3.578	0	40	KHAB	
CCc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2ccc(C(=O)NCCc3ccccc3)cc21	101433034	GCBRSAGXYDLYNZ-UHFFFAOYSA-N	550.615	3.978	0	40	KHAB	
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)NCc1cccs1	103080090	CHTSIKYXVAJNKK-UHFFFAOYSA-N	552.049	3.525	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC)cc1	163699522	IQMBDCYHJQODQN-IYMWYRQMSA-N	744.345	3.941	0	40	KHAB	
O=C(NCCc1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1	222987077	FHITVYDCIBBGHF-QFIPXVFZSA-N	501.402	3.764	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223077075	WLXDVMKCQJUQAX-SFHVURJKSA-N	568.534	3.864	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223467647	DSCDJSHYNLYHKP-SANMLTNESA-N	525.646	3.676	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223477163	CUZLMROWZKSVFS-FQEVSTJZSA-N	534.000	3.721	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223936343	QEXSRSJUGBVLBR-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224751842	BVOPZXDJNQXZJF-DEOSSOPVSA-N	521.655	3.570	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)cc1OC	224993680	GPZNBOQZTOWGGP-UHFFFAOYSA-N	511.600	3.618	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	225472529	QIRNFLLAXUOUQZ-IBGZPJMESA-N	544.471	3.808	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225549778	ZYHAWFYHXMFMMA-NZQKXSOJSA-N	513.660	3.642	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225676588	ROJGYNKMGOPGER-QFIPXVFZSA-N	517.692	3.800	0	40	KHAB	
COc1cc(OC)c(S(=O)(=O)N2CCC(COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)CC2)cc1Cl	257250227	JLQPQKYOJLEWQS-UHFFFAOYSA-N	584.110	3.510	0	40	KHAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2O1	260833569	ZEGCUHGOBJGLJN-GDLZYMKVSA-N	555.656	3.988	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	260915028	RJLNZVJJRVLPNE-XMMPIXPASA-N	501.693	3.903	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1cc(C(F)(F)F)ccc1Cl	408663428	YEBWDXKYXDTKNP-LBPRGKRZSA-N	562.726	3.797	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1	408664420	ZPOKXJXIYOOSOZ-MRXNPFEDSA-N	503.349	3.551	0	40	KHAB	
Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Br)c(C)c4C)cc3C2=O)s1	408685000	KUQLCGNXIGTLOU-UHFFFAOYSA-N	529.372	3.822	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OC)c(=O)n2[C@H]1c1ccccc1OCC	408737583	DPBCFBJYOJRMDZ-CVGPFBNFSA-N	513.015	3.859	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408806975	BRYYQTXIQFLFAT-RTWFUWSXSA-N	501.995	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408836314	PXAJFMDNGIJBCL-XSZPGNIMSA-N	506.624	3.903	0	40	KHAB	
COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1Br	409104588	FXTKXEIEVMOVJX-AWNIVKPZSA-N	506.758	3.642	0	40	KHAB	
O=C(Cn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c2ccccc21)NC[C@@H]1CCCO1	409122926	CMFLNPUDJJYCEL-BIFQTZPZSA-N	536.585	3.751	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cn(CC(=O)N5CCOCC5)c5ccccc45)c(=O)n32)c(OC)c1	409167633	IYBQOXUAACJHFF-VWUPUJNNSA-N	677.783	3.705	0	40	KHAB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1OC	409199060	GXNKYCBPBMLUAY-WSDLNYQXSA-N	620.478	3.521	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)ccc1OCC(=O)N1CCCC1	409365848	PDPHWFDZTLQGPI-HAHDFKILSA-N	539.610	3.770	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(Cl)cc2)ccc1OC(C)=O	409377074	GBUJHORGDQGBMG-FTJBHMTQSA-N	643.985	3.682	0	40	KHAB	
O=C(O[C@H](C(=O)Nc1cccc(I)c1)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1	409381131	FNSHRPRCEAWJAA-VQTJNVASSA-N	559.312	3.766	0	40	KHAB	
COc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)c(C)c3)C2)ccc1OCCCn1ccnc1C	585282185	YZBNRBLTRGMPHS-HKBQPEDESA-N	550.700	3.760	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)Cc2ccc3c(c2)OCCCO3)Cc2ccccc21	643554280	FMUPWQXRTUQJGB-UHFFFAOYSA-N	509.647	3.513	0	40	KHAB	
O=C(Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2)NCCCCn1ccnc1	643571679	OYRMJTISJJWYMT-UHFFFAOYSA-N	517.674	3.703	0	40	KHAB	
CN(C[C@H](COc1cccc2ccccc12)OC(=O)Cn1cnc2ccccc2c1=O)C1=NS(=O)(=O)c2ccccc21	1066509	DHDREZOKNZIPOV-JOCHJYFZSA-N	582.638	3.621	0	40	KHAB	
COc1cc(NS(=O)(=O)c2ccc(NC(NC(=O)c3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)nc(OC)n1	1274692	KIPKLJRIRCSRRC-UHFFFAOYSA-N	579.479	3.957	0	40	KHAB	
COc1ccccc1CNC(=O)C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(F)cc3)N2C1=O	2968537	NAXCYPNCSWIHGJ-QFIPXVFZSA-N	545.596	3.871	0	40	KHAB	
COc1ccc(N(CC(=O)NCCC(C)C)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)c(OC)c1	6134006	CZMUCBFARLJGCT-UHFFFAOYSA-N	531.679	3.614	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	6227753	ACRZJAXYKNRHCJ-KMBIYUNPSA-N	575.599	3.984	0	40	KHAB	
CCCCOC[C@H]1C[C@@]2(C[C@@](C)(C(=O)CSc3nc(-c4ccccc4Cl)n[nH]3)OC2=O)C(=O)O1	6480783	KPBXLCZGZGNIOY-JRVVOHRXSA-N	507.996	3.611	0	40	KHAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1	6973555	CTOLOKNKSUTQGG-XMMPIXPASA-N	547.612	3.672	0	40	KHAB	
O=C1NC(=O)N(c2cccc3ccccc23)C(=O)[C@H]1[C@H](c1ccncc1)c1c(O)[nH]c(=O)n(-c2cccc3ccccc23)c1=O	8445705	ZNECYILYZBUXQR-SVBPBHIXSA-N	597.587	3.964	0	40	KHAB	
Cc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1CC(=O)NCc1ccccc1Cl)n2C	8609444	WICYGVLRFUIZRM-UHFFFAOYSA-N	500.986	3.981	0	40	KHAB	
COc1cccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)CC2=O)c1	8927310	FGIDNXBPLVRLTH-HXUWFJFHSA-N	523.563	3.550	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1	9193728	PXQIDSRTHJQORV-SVEHJYQDSA-N	527.625	3.548	0	40	KHAB	
CCc1ccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccc(OC)c(OC)c3)n2CC)cc1	10041121	MKVREWNTPFWKHT-GXDHUFHOSA-N	509.632	3.938	0	40	KHAB	
O=C(COc1ccc(Cl)cc1Cl)NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21	12071444	FXRFRPBSUYWLIL-UHFFFAOYSA-N	506.777	3.797	0	40	KHAB	
CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3cccc(Cl)c3Cl)o1)n2CCN1CCOCC1	12531725	QEJSYUMSGNXATO-UHFFFAOYSA-N	518.401	3.862	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C(=O)O)C(C)C	12885177	CHNINZUPRUGESY-HJNYFJLDSA-N	517.667	3.712	0	40	KHAB	biogenic
Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1	13464729	APKPZXCBQWOKOH-UFHPHHKVSA-N	515.589	3.944	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1	19856810	ZXGRBRODPDHWAY-UHFFFAOYSA-N	513.641	3.857	0	40	KHAB	
CCCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCC(=O)NC3CCCCC3)nnc12	33256635	JKULDPVAOAJISY-UHFFFAOYSA-N	510.664	3.668	0	40	KHAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)Oc2ccccc21	59852781	HBMDMKLYVUWITQ-NRFANRHFSA-N	556.449	3.960	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)cc2)cc1OC	60059924	JWQHGCITRYHMAA-UHFFFAOYSA-N	597.675	3.680	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O	70705826	YCGSGWVEFHDMJF-TWNJKGIPSA-N	554.990	3.776	0	40	KHAB	biogenic
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CCn4nc(C(F)(F)F)c(Br)c4C4CC4)[C@H]3SC2)s1	97949153	FIPNOHHWGSZXDU-FZKQIMNGSA-N	653.528	3.623	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1	98045679	YNONQZVVRZQPFD-UHFFFAOYSA-N	543.410	3.773	0	40	KHAB	
COc1cc(OC)cc([C@@H](NC(=O)[C@H](c2ccccc2OC)n2nnc3ccccc32)C(=O)NC2CCCC2)c1	100455917	DBACSKSMJDNLNU-IZLXSDGUSA-N	543.624	3.963	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	100661997	XGNFLZCMVHZLBX-LMSRTUJASA-N	552.649	3.613	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccc(OCc4ccccc4)cc2)c2sc(=O)[nH]c2S[C@@H]31	100922112	BBDDYYAZHPSNEG-IKCVUQNKSA-N	548.642	3.573	0	40	KHAB	
O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Br)cc1	102100727	FYYRWYKRIUZUJR-MHZLTWQESA-N	604.549	3.512	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCC(=O)Nc1ccccc1C	106769879	VNFWHSGKFKKMKA-HMAPJEAMSA-N	509.584	3.680	0	40	KHAB	
CC[C@@H](Oc1ccccc1F)C(=O)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CC[C@@H](C)C2	170597304	LSKOVUQFPQZCOW-RVKKMQEKSA-N	508.637	3.725	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	222453207	LTYSOKQMVASIGH-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	222519240	LHULZAKWTDGWMT-CPJSRVTESA-N	533.691	3.582	0	40	KHAB	
COC(=O)c1cn(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c2ccccc12	222589848	FPBKRSHZIHUVLO-UHFFFAOYSA-N	508.552	3.981	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1	222872313	JXBFUZZPEMJQOP-HXUWFJFHSA-N	569.655	3.519	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	222918841	RNUVFABWLHFORG-SFHVURJKSA-N	508.084	3.957	0	40	KHAB	
CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(Cl)ccc3O2)s1	223150985	QUBQDFQNNDSHGV-QGZVFWFLSA-N	527.049	3.907	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223191001	PKDSVSUEMSWFHV-OAQYLSRUSA-N	516.010	3.718	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	223392750	OJKZNJPOORXKPR-SANMLTNESA-N	541.645	3.891	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223666519	XPVCRAUUADADPM-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223804232	BFQMOEZYSJPTTE-JOCHJYFZSA-N	554.109	3.847	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224048698	ZYGQMNQVRMREGC-HSZRJFAPSA-N	517.692	3.536	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224069496	PQBNNNQYCUESFL-NRFANRHFSA-N	515.676	3.718	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224213667	MKLCQQQAHZGYEI-RUZDIDTESA-N	515.676	3.636	0	40	KHAB	
COc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccc(C)cc1	224372055	KJKVXZICJAEHPZ-UHFFFAOYSA-N	601.747	3.569	0	40	KHAB	
O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224437935	ZMBRURRPYXSLJR-UHFFFAOYSA-N	662.108	3.770	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3CN3CCCC3)Oc3cc(C)ccc32)cc1	224789785	IBOVKNYNTBBQJC-NDEPHWFRSA-N	535.666	3.872	0	40	KHAB	
COC(=O)c1cc(NC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccc(Cl)cc3)c2)cc(C(=O)OC)c1	224796685	NABXWABHCBKFGS-UHFFFAOYSA-N	561.012	3.995	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225650242	OWRYBANWAREXTB-DYESRHJHSA-N	512.047	3.967	0	40	KHAB	
Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CC(=O)O)Cc1ccc(Cl)c(Cl)c1	257342190	ZNMGWVDLXQCDOV-UHFFFAOYSA-N	538.432	3.876	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260873207	FJTUWRZHSOWSHW-JOCHJYFZSA-N	547.718	3.830	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	260944152	JBNAGHUWYRZRPM-QPPBQGQZSA-N	517.692	3.800	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NC[C@H]1CCCO1	408606487	KMCROVLUSXAOHR-OAQYLSRUSA-N	511.575	3.569	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccc(SC)cc2)cc1	408618668	LDAXDZRHARNITL-UHFFFAOYSA-N	540.667	3.832	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(O)c4)c(=O)n32)cc1	408847245	QGBFODQHRYJBHC-KDSDTBODSA-N	511.603	3.978	0	40	KHAB	
CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1	408982252	CXSZCSLXHVFMLX-VJUHFWBYSA-N	598.677	3.886	0	40	KHAB	
CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1	408989244	SVDQGYAJCXATSC-LQVYZAQWSA-N	568.651	3.878	0	40	KHAB	
CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\[C@H]4C(=O)N(c5ccccc5)N=C4C)c(=O)n32)cc1	409021379	DYNPZAUKQYENBO-SUJCMKCASA-N	560.701	3.899	0	40	KHAB	
CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OS(=O)(=O)c3ccccc3)c(OC)c2)C1=O	409196174	UEEWCWUFAHVPQM-ZHZULCJRSA-N	505.570	3.843	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(Br)cc1	409335591	KMQPEYZAOULCNY-VLOXRPPESA-N	543.439	3.665	0	40	KHAB	
CCOc1cc([C@H]2CC(=O)N=C3N=CNN32)cc(I)c1OCc1ccc(F)cc1	409388201	SSTBEXNCPHNBBM-MRXNPFEDSA-N	508.291	3.584	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OC(C)=O)c(Br)c3)C2=O)o1	409401259	RVNPXTJRCLBKMR-AUWJEWJLSA-N	542.136	3.609	0	40	KHAB	
CCc1nccn1CCCOc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)ccc1OC	585274251	YBZFUFUPGCBKDM-WJOKGBTCSA-N	550.700	3.706	0	40	KHAB	
CC(C)[C@@H](C(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)N1C(=O)c2ccccc2C1=O	2641311	YMBHCLVSPDCFDS-DEOSSOPVSA-N	502.571	3.972	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C(=O)O)C(C)C	12885186	CHNINZUPRUGESY-BVSLBCMMSA-N	517.667	3.712	0	40	KHAB	biogenic
COc1ccc(OC)c([C@@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	13028799	DXQYKXHWMMTTJU-DFHRPNOPSA-N	535.645	3.646	0	40	KHAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	14155159	YSYPFXVVXNVRDH-MRXNPFEDSA-N	508.021	3.934	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)cc3)S(C)(=O)=O)cc2)c1	20061091	JDUDHVIXHGAOFI-UHFFFAOYSA-N	505.593	3.648	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2cc(C)cc(C)c2)cc1OC	20239438	HZPLNPBUCAMTQA-UHFFFAOYSA-N	523.655	3.865	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O	70705824	YCGSGWVEFHDMJF-CRFMIDIVSA-N	554.990	3.776	0	40	KHAB	biogenic
O=C(CSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1)N[C@H]1CCS(=O)(=O)C1	103068266	XNYPDHRRDHUQSQ-KRWDZBQOSA-N	545.737	3.624	0	40	KHAB	
Cc1ccc(C[C@]2(CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(c3ccccc3)C(=O)N=C2O)cc1	103512848	YDSAOZHTEJCPJE-ZTNZZFSWSA-N	510.594	3.928	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(=O)(=O)c2ccc(C)cc2)c1	216417551	TUMGOKJQSWWKCV-UHFFFAOYSA-N	611.702	3.745	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222488658	VMSGSLUPDVFYJY-XUZZJYLKSA-N	547.718	3.972	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1	223002778	NBLZYCRAHMOZOY-LJAQVGFWSA-N	611.761	3.891	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223106716	SUMZRNCZOHXJBR-DLBZAZTESA-N	542.471	3.686	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	224068368	WMGNXUPYKZTPDM-INIZCTEOSA-N	534.000	3.721	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224227344	IANLKGNYKCIINW-XMMPIXPASA-N	543.686	3.746	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224588261	MHDOJVRUXYBDOX-MUUNZHRXSA-N	567.708	3.636	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224618944	JEZYTCPWBAFADA-DEOSSOPVSA-N	545.702	3.502	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224672327	FDOLBCZHUWPZQS-LJQANCHMSA-N	506.068	3.827	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224753399	ZQFOPNRANAESCW-QFIPXVFZSA-N	542.073	3.833	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225330644	OQYDBHKFEOUVET-QZTJIDSGSA-N	543.517	3.938	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225503680	IRBYZJLGELITRM-NFBKMPQASA-N	533.691	3.500	0	40	KHAB	
C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)c1ccccc1	226052362	UXGVRGILQZTKFJ-HSZRJFAPSA-N	569.749	3.802	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4ccc(O)cc4)c4sc(=O)[nH]c4S[C@@H]23)cc1	248126838	HUWXDLTXHKPPLB-MPHXHSQOSA-N	506.605	3.829	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)ccc1Cl	408703681	WTUPOQVEAVSYPQ-UHFFFAOYSA-N	528.458	3.613	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408839543	AKLVAGKFUUTJGL-ZIPXEUHISA-N	558.587	3.538	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OC)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408909729	HXHJZOBVJIYNHL-YJADQXIJSA-N	543.041	3.868	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cccc(Cl)c2)cc1	409027871	IAQAGZOLFMGABM-UHFFFAOYSA-N	542.057	3.917	0	40	KHAB	
CCc1nccn1CCCOc1cc(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)ccc1OC	585281369	ITQAGMYGINCZHD-XCZPVHLTSA-N	530.065	3.953	0	40	KHAB	
COC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1nc2ccc(S(C)(=O)=O)cc2s1)C(F)(F)F	2050341	WGEMXLBTMLNEEX-GOSISDBHSA-N	521.926	3.627	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)cc1	2301795	QLJROTHSUXTLKN-UHFFFAOYSA-N	502.600	3.716	0	40	KHAB	
CCCn1c(N)c(-c2nc(-c3ccco3)c(C(=O)c3ccc(OC(F)F)cc3)s2)c(=O)n(C)c1=O	2659403	CKMVENTVXVAHIS-UHFFFAOYSA-N	502.499	3.755	0	40	KHAB	aggregator
Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)CC2)c1C	2659917	DXIKNGOKRINDRY-HXUWFJFHSA-N	530.643	3.663	0	40	KHAB	
CCC[C@@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(F)c1	6501188	BBMPNEPZEKADCX-QFIPXVFZSA-N	526.613	3.861	0	40	KHAB	
CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccc(OC)c(OC)c3)n2CC)cc1	10041543	NAKIXCCKAYXRRF-RIYZIHGNSA-N	525.631	3.774	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)[C@H](C(=O)NC(C)(C)C)c3ccc(O)cc3)n2)o1	12477658	AAEOGTPTAVCOSY-QHCPKHFHSA-N	506.538	3.775	0	40	KHAB	
CC(C)C[C@@H](NC(=O)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(C)C)C(=O)O	12884253	UYKSEYIDBQCQEI-FGZHOGPDSA-N	517.667	3.712	0	40	KHAB	biogenic
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)cc2)C1	17244910	FTYISXKCCRKKHE-GASCZTMLSA-N	507.659	3.619	0	40	KHAB	
COc1ccc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1S(=O)(=O)N1CCCCC1	59923107	ZVOVEXKGJFQKMV-UHFFFAOYSA-N	559.641	3.823	0	40	KHAB	
COc1ccc2c(C)c(CC(=O)N3CCC(C(=O)NCCCCCC(=O)O)(c4ccccc4)CC3)c(=O)oc2c1OC	70706245	PNQJXHVESABNRQ-UHFFFAOYSA-N	578.662	3.983	0	40	KHAB	biogenic
Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C(C)C)cc2)cc1	100290614	JINATXKAYNRDMI-ZJSXRUAMSA-N	535.670	3.939	0	40	KHAB	
COc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335147	ZBWNEBWMKRAQIW-FKAPRUDGSA-N	601.704	3.873	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)cc2)cc1	100335281	DICYJGGDIJOXSN-IRPSRAIASA-N	543.624	3.514	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2cc(C)ccc2OC)sc(C(=O)N(CC)CC)c1C	103084520	VVUQGLDCWPMIMF-UHFFFAOYSA-N	546.675	3.739	0	40	KHAB	
CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cccc1OC	104007378	LTTAGIDSAVUDBS-OCEWKHMESA-N	565.692	3.528	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2cc(Cl)ccc2OC)cc1OC	106378798	JBZJIJRYTWLQPH-UHFFFAOYSA-N	574.099	3.906	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	215914111	LVGBYYBWTYMPCB-DEOSSOPVSA-N	580.084	3.630	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	222659311	KUWYPFLABAJJSV-RUZDIDTESA-N	572.525	3.910	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223508565	BGBBCEOSQFGNRU-NRFANRHFSA-N	525.671	3.803	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223575585	DDJZMFXWOYCPQF-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223794130	IYRGERWASRYCQB-MRXNPFEDSA-N	544.899	3.812	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223822953	BKFVSNQCVHJVEV-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224334246	KMNBRXJVYSVPNV-HXUWFJFHSA-N	518.438	3.842	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224357237	DOGDFWRRJIDUOY-MHZLTWQESA-N	597.709	3.919	0	40	KHAB	
Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1C	224367194	UZAZVUJCYAGJHW-UHFFFAOYSA-N	509.466	3.803	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224621264	GVGATWQLNKNELP-XMMPIXPASA-N	611.546	3.966	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224634731	VABQKNBEXJAOHN-DEOSSOPVSA-N	525.671	3.520	0	40	KHAB	
CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1cc(Cl)c(Cl)cc1Cl	224721091	UBSXWPZDVSNKCL-UHFFFAOYSA-N	520.866	3.561	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224776440	APLLDPODMPAXEZ-HXUWFJFHSA-N	535.110	3.819	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225626239	BWCQRMKRRCRRSF-HTAPYJJXSA-N	512.047	3.967	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	260824409	YAKXQVSJTHLTSK-OAQYLSRUSA-N	515.676	3.636	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)Oc3cc(C)ccc32)cc1	260832640	LFYWKYLLPMICQH-AFMDSPMNSA-N	508.596	3.908	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)cc1	408920664	MDSWQVZMMMBSFQ-UHFFFAOYSA-N	531.656	3.826	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1OC	408922233	ODIXBJRWEJXCPK-GTWFGUSFSA-N	536.650	3.993	0	40	KHAB	
COc1cc(OC)c(/C=c2/sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c(OC)c1	408925672	SFGBEBGDJKFIKK-AQIZGWBQSA-N	554.690	3.935	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2cccc(Cl)c2)cc1	409138280	ZMGWLLSPVOQZKG-UHFFFAOYSA-N	522.048	3.878	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	409317389	PMZFQWWVWLKWEP-UHFFFAOYSA-N	603.694	3.996	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C	409349069	QMWZZJCRCPQRNS-UHFFFAOYSA-N	508.387	3.821	0	40	KHAB	
Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(N(C)C)cc2)cc1	409382021	JVIVYGGJRWYTSN-ZEQRLZLVSA-N	504.539	3.844	0	40	KHAB	
CN(CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C)C(=O)COc1cccc(F)c1	643559516	NRHZKMFWRJVYAP-VWLOTQADSA-N	527.637	3.995	0	40	KHAB	
CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CC(=O)N1C	643575990	BPYDDZKUDJCXNX-ZDCRTTOTSA-N	715.867	3.908	0	40	KHAB	
Cc1ccnc(-n2cccc2CN2CCC3(CCCCNC(=O)c4ccccc4OCCNC3=O)CC2)c1	643589608	UINSUQBJLBQAGD-UHFFFAOYSA-N	515.658	3.872	0	40	KHAB	
Cc1ccc(NC(=O)CN2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)c(C)c1	1615125713	GLPBXGOLUMJOGU-CCNCKIRNSA-N	572.750	3.923	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1ccccc1Cl)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	4391634	QEQNHCYVJXHSLB-VWLOTQADSA-N	553.019	3.859	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2Cc2ccco2)c(OC)c1	6088746	DXYHJMUYZQMLNY-UHFFFAOYSA-N	543.627	3.706	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3cccnc3)Cc3ccco3)cc2c1	6133936	SLPJXOIVRLRDJZ-IGKIAQTJSA-N	541.612	3.872	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N(Cc1ccc(OC)cc1)Cc1cccnc1	6178057	PSRRPKLMOBDSTL-MUUNZHRXSA-N	539.640	3.973	0	40	KHAB	
COc1ccc2cc(CN(CCCO)S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)c(=O)[nH]c2c1	6282760	PKSYIVQAHQMSOE-UHFFFAOYSA-N	504.914	3.782	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)C2CCCCC2)cc1	6601378	SFBCFTZAPHAWBL-QFIPXVFZSA-N	515.680	3.901	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1cccs1	8424706	HTHJNQGWFRXMGI-ACEGTKJHSA-N	549.468	3.640	0	40	KHAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C)cc1C	10041146	ZOWDANSRGNSLRT-FMIVXFBMSA-N	509.632	3.992	0	40	KHAB	
CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2-c2ccccc2OC)s1	11852205	FIDNHTCQWHZIAA-UHFFFAOYSA-N	541.684	3.900	0	40	KHAB	
Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2F)cc1	12480926	OZNLLFCEXGYXHK-DWACAAAGSA-N	515.589	3.944	0	40	KHAB	
COc1ccc(C(=O)NC[C@H](c2cccs2)N(C)C)cc1S(=O)(=O)NCc1ccc(Cl)cc1	13110100	QQLCXNUCKREGLK-LJQANCHMSA-N	508.065	3.921	0	40	KHAB	
COC(=O)c1ccc(N2C(=O)C=C(N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2=O)cc1	15319471	QCSZWCSITSXXCW-UHFFFAOYSA-N	517.532	3.916	0	40	KHAB	
COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(S(=O)(=O)Nc2ccc(C)cc2C)ccc1C	15980760	QIIDKVSQIJICAP-UHFFFAOYSA-N	504.586	3.920	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(CN2CCOCC2)o1	17413904	YXABAMBZBVYCIF-FUFSCUOVSA-N	579.625	3.659	0	40	KHAB	
COc1ccc(C(=O)CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2C[C@H]2CCCO2)cc1	33250994	KOGOGJJTYGNZNN-OAQYLSRUSA-N	509.628	3.945	0	40	KHAB	
COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(Cl)c(Cl)c4)nn23)cc1	60209121	HTNNROAIEFXVSN-UHFFFAOYSA-N	567.480	3.692	0	40	KHAB	
CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CO)C(=O)O)C(=O)N32)cc1	70705650	GJADAHCASOLZQC-GYGTVUFYSA-N	566.614	3.950	0	40	KHAB	biogenic
CCOC(=O)CN1C(=O)[C@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]32)c2ccccc21	98006113	FDHNRASITDMHQQ-JBRONXBDSA-N	559.622	3.965	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)cc1OC	100276202	GJANOGZWQRYWKQ-HHHXNRCGSA-N	590.637	3.719	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1cccc(C(F)(F)F)c1	100293627	WAEKCQNPENDIOY-ILCOBUQLSA-N	529.556	3.868	0	40	KHAB	
COc1cc2nc(SCc3cc(=O)n4c(C)cccc4n3)n3nc(CCn4nc(C)cc4C)nc3c2cc1OC	101308150	ZCYVEFKBPCJVBV-UHFFFAOYSA-N	556.652	3.959	0	40	KHAB	
COc1ccc(CCNC(=O)CCn2c(SCC(=O)Nc3ccc(F)cc3)nc3cc4c(cc3c2=O)OCO4)cc1OC	102755463	DVBAFHOPZRSEOS-UHFFFAOYSA-N	608.648	3.761	0	40	KHAB	
CCOC(=O)[C@@](O)(c1ccc(OC)c(N[C@@](NC(=O)c2ccccc2)(C(=O)OCC)C(F)(F)F)c1)C(F)(F)F	102887643	ALROULMQKPXAPP-FCHUYYIVSA-N	566.451	3.672	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)n2C	102892217	PCQQCADIUXINHI-UHFFFAOYSA-N	581.689	3.968	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ccc2N2CCCC2)cc1	103049465	PWXPZDUSENSITN-UHFFFAOYSA-N	614.746	3.678	0	40	KHAB	
Cc1nc(NC(=S)NC(=O)c2ccc(I)cc2)ccc1I	105313008	BOTPJVOTHFNGLB-UHFFFAOYSA-N	523.137	3.726	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(O)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105497206	DSXLJDPLXKANTF-RISWYLRJSA-N	530.602	3.674	0	40	KHAB	
O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	108886054	LTDCMPVEIBHPLD-UHFFFAOYSA-N	584.503	3.848	0	40	KHAB	
Cc1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c(=O)n(-c2ccccc2)n1C	113944648	FBVZSCXZWSIKOH-GOSISDBHSA-N	537.469	3.972	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)ccc2C)cc1	215918292	JPOCIYFJXAGYLE-UHFFFAOYSA-N	537.623	3.947	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1OC	216072834	ZOJUIOVEQRJZFA-NRFANRHFSA-N	533.444	3.672	0	40	KHAB	
COc1ccc(CCNc2ccc(S(=O)(=O)NCCc3ccc(OC)c(OC)c3)cc2C(=O)O)cc1OC	217623838	YAKCMLAEABEINX-UHFFFAOYSA-N	544.626	3.595	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222651410	ZAKBWCVFSPOVSC-QHCPKHFHSA-N	527.609	3.982	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	222857786	WDYAUVLXOGZDKR-SANMLTNESA-N	558.100	3.809	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223344052	HWXKDLQFALKHSC-DEOSSOPVSA-N	572.083	3.611	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	223828091	DDGNYBMTSDBKEF-SFHVURJKSA-N	512.047	3.969	0	40	KHAB	
C[C@H](NC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	223884807	ZXUFSHCOBYEORD-AWEZNQCLSA-N	507.461	3.821	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224045657	LBODSLBYMIRXAT-XMMPIXPASA-N	501.693	3.836	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224224148	BWAFXKRSJUKENP-IBGZPJMESA-N	508.084	3.858	0	40	KHAB	
CN(Cc1nc(-c2ccccc2Cl)no1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1	224378377	UKWKNVQXYIRPFR-UHFFFAOYSA-N	525.399	3.968	0	40	KHAB	
CCc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(C)ccc3O2)cc1	224517631	KVLURPBXAPFFJH-AREMUKBSSA-N	510.612	3.718	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224743433	XDNRRFMGWYGGBA-SFHVURJKSA-N	566.518	3.700	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225371234	BLNGCFANWLPFQJ-SANMLTNESA-N	571.740	3.913	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225673565	VMFSLPWSJUQNAN-HXUWFJFHSA-N	508.084	3.930	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225738993	VWYSYNLVMJIQKH-NDEPHWFRSA-N	550.725	3.712	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)Cc2ccccc2)c1	226060911	URFQJECBYNVGGZ-UHFFFAOYSA-N	548.621	3.592	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260926626	VBESZXWMJPZXCO-JOCHJYFZSA-N	517.692	3.739	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260937280	IIVKPYJYZWREAA-BWKNWUBXSA-N	517.692	3.616	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)cc3F)C2)c1	408559982	NXROAARHHUXYCN-CYBMUJFWSA-N	501.374	3.645	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(O[C@H](C)C(=O)NC2CCCCC2)cc1	408612031	XZXJNHHSKJMBHA-MRXNPFEDSA-N	520.604	3.507	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(CN(C)S(C)(=O)=O)cc3)cc2)cc1C	408705836	OJXUZFHOXKHULG-UHFFFAOYSA-N	531.656	3.513	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408764872	AIPWHNLCORJWKF-AWCNIVANSA-N	631.501	3.512	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(I)o3)c(=O)n2[C@@H]1c1ccccc1OC	408857998	ICXLTHLGNPRPMR-GANRHZMWSA-N	629.270	3.767	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(SC)cc1	408864718	ZIFHJWMHWYOQME-FGGAIWKESA-N	604.548	3.712	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)c2ccccc21	408950564	TWSVGWPPNNHXOS-ZDZYTSRMSA-N	594.089	3.896	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(OC)cc3Br)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	408995884	BVSFRZYSTUEPFP-RLGZEVEKSA-N	617.518	3.985	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(I)c1O	409011851	OIJPFSJPPYLIQE-XSFVSMFZSA-N	593.443	3.781	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	409014172	MKMILRLUAUKXHO-MKWGYRPRSA-N	536.650	3.529	0	40	KHAB	
O=C(O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)C1=O	409131059	JMSMXIGYKSROHU-LZYBPNLTSA-N	509.309	3.727	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O)Nc1ccccc1N1CCOCC1	409203989	AXCIOPPATSIFBH-UNOMPAQXSA-N	565.389	3.508	0	40	KHAB	
O=C1CCCCCN1CCCOc1cccc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)c1	585273420	RDMBYJJTZMOAAJ-MUUNZHRXSA-N	500.611	3.640	0	40	KHAB	
Cc1noc(C)c1S(=O)(=O)N1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)[C@@H](C)C2)CC1	618256653	KZDMUFJUYVQCHG-ZDUSSCGKSA-N	521.993	3.722	0	40	KHAB	
CCCOC(=O)c1cccc(NC(=O)c2c(C(=O)Nc3ccc(C(=O)OC)cc3)sc3nc(C)cc(=O)n23)c1	1906958	BRJUASKPHGKBSA-UHFFFAOYSA-N	548.577	3.922	0	40	KHAB	
COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)c1OC(C)C	8396082	NJARIFGTDUTURT-JCMHNJIXSA-N	511.600	3.994	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2cc(C)ccc2OC)cc1	10300359	ZVLSTWSSMQIASY-UHFFFAOYSA-N	512.584	3.643	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(NS(C)(=O)=O)c(C)c2)cc1OC	10315225	VZEJLZYKLJCRBI-UHFFFAOYSA-N	511.600	3.609	0	40	KHAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1	12479955	BBMZHAGYKBNFBN-SVEHJYQDSA-N	511.626	3.848	0	40	KHAB	
Cc1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1S(=O)(=O)N(C)C	12533595	APSDJAKNWVAKPD-UHFFFAOYSA-N	508.021	3.952	0	40	KHAB	
NC(=O)c1c(NC(=S)NC(=O)c2cc(I)ccc2Cl)sc2c1CCC2	16385304	SJYFIULSWIHMBA-UHFFFAOYSA-N	505.790	3.721	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1	20236029	PPENQQWHEWHSFG-UHFFFAOYSA-N	514.431	3.798	0	40	KHAB	
COc1ccc(C)cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[nH]c(=O)c21	38828172	IQZQEHPQJBFLHW-FQEVSTJZSA-N	501.587	3.611	0	40	KHAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccs5)sc4n3)CC2)cc1	41077425	INDBHKCSMIZPDC-UHFFFAOYSA-N	515.686	3.509	0	40	KHAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	59837590	HHCKACYZVQJJGO-UHFFFAOYSA-N	612.557	3.522	0	40	KHAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)sc2cc(OC)ccc21	100873169	HDLYAUBRLVPFIC-QXXHGPKRSA-N	503.646	3.520	0	40	KHAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccc(O)c(OCC)c1	102099189	MTVQFUFUOIHVFF-IZLXSDGUSA-N	556.663	3.904	0	40	KHAB	
O=C1C(=O)N(CC(=O)N(Cc2cccnc2)[C@H](C(=O)Nc2ccc3c(c2)OCO3)[C@H]2CC=CCC2)c2ccccc21	103550028	OKWWKQVZFWORBC-KMRXNPHXSA-N	552.587	3.732	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1	139737367	GMTFEDUSZGQJRX-UHFFFAOYSA-N	549.074	3.716	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2c1CCCC2	145252828	RUTZLRLMNZOQDK-HZPDHXFCSA-N	506.646	3.854	0	40	KHAB	
COc1cccc(/C=C2/SC(=O)N(Cc3ccc(I)cc3)C2=O)c1OCC(=O)O	205758444	JKDWPELTUBERBV-CXUHLZMHSA-N	525.320	4.000	0	40	KHAB	
COc1c(N2CCN(C(=S)N[C@@H]3C[C@H]4C=C[C@@H]3C4)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	217438116	HNTLCLKKNJADHY-GXYOHSSGSA-N	526.634	3.532	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222392629	CAQQVSGSSWNGIW-SFHVURJKSA-N	513.582	3.723	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222555684	FZIUYMCRLDHMQT-ZDUSSCGKSA-N	540.391	3.942	0	40	KHAB	
C[C@H](C(=O)NCCCO)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222787360	FUJGVEJJGDKDDN-LJQANCHMSA-N	578.062	3.575	0	40	KHAB	
COCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222787442	UAIITHALFZVCFO-LJQANCHMSA-N	578.062	3.839	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	222930197	XGNYTEJOWHGFEN-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
CC(C)OCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223295955	OSJRBYQDJXNBIE-JGCGQSQUSA-N	623.772	3.788	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223312348	JQMMWSWXSQVGPS-FQEVSTJZSA-N	558.484	3.822	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223672805	TXUWXOYVGFLUPB-HSZRJFAPSA-N	533.691	3.502	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	223972093	MVOHTNXQTPNYGB-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224251594	WRXDJQQXSLTXTH-SANMLTNESA-N	565.692	3.905	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2cc(C)cc(C)c2)cc1OC	224369301	ZZHIDOPXQAJHKC-UHFFFAOYSA-N	645.800	3.886	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	224370191	HXZYIDWFEKCYHU-UHFFFAOYSA-N	571.721	3.636	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccccc3C)Oc3ccc(Cl)cc32)cc1	224523896	LPILONZRGYKCDJ-DEOSSOPVSA-N	517.003	3.809	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224925628	QYXBPBRJNMVBQC-VWLOTQADSA-N	517.692	3.603	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224952487	RWVIJLRTMHTBBT-HSZRJFAPSA-N	552.535	3.837	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225362837	AKXKYECGVGJJFA-VWLOTQADSA-N	559.729	3.769	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225402791	ZEWCYUHDDCGURH-NRFANRHFSA-N	554.507	3.557	0	40	KHAB	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@H]2O	253476159	RCINICONZNJXQF-LWAFVYQRSA-N	853.918	3.736	0	40	KHAB	
CCN(Cc1ccccc1)[C@@H](c1cc2cc(OC)c(OC)cc2nc1O)c1nnnn1C[C@H]1CCCO1	253500023	XXCNFUPWQWRXFG-NLFFAJNJSA-N	504.591	3.735	0	40	KHAB	
CC1(C)CC2(CCN(CC(=O)Nc3ccc4c(c3)OCCCO4)CC2)CN1S(=O)(=O)Cc1ccccc1	257311195	UIILDHTUWISAMV-UHFFFAOYSA-N	527.687	3.883	0	40	KHAB	
COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@H]2CCCO2)ccc1OC	260851232	KRFYQQLYSILTDI-BAEUJYSMSA-N	521.643	3.833	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261055888	MVOBXWXGKSNHBW-QGZVFWFLSA-N	512.047	3.886	0	40	KHAB	
Cc1cccc(C)c1NC(=O)c1cc2cc(Br)ccc2n1NC(=O)C(=O)NC[C@H]1CCCO1	408574385	HVQKWTJPWDEUPB-GOSISDBHSA-N	513.392	3.638	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1	408686394	SJPFHGOAHVPRSN-CWGXUGAXSA-N	518.566	3.830	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1	408687985	VVOQQEUIDLRAOB-QKFIJCJASA-N	518.566	3.975	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3O)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408822438	BTJPUUBQKPHROQ-ZRELAVNMSA-N	620.465	3.516	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408825495	ARFCOYUHKDRQMQ-XGHXRCDJSA-N	538.931	3.708	0	40	KHAB	
COC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC	408929430	JNFRAXQEYPTPRV-FRKPEAEDSA-N	554.191	3.865	0	40	KHAB	
COc1cc(OC)c(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c(OC)c1	408939273	BBQKLDINRSPGHA-VVNKCDPRSA-N	617.518	3.984	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409095832	IMLDPMPWZBEOQW-QYAMMSNYSA-N	695.963	3.834	0	40	KHAB	
O=S1(=O)C[C@H](O)[C@@H](N(CCNS(=O)(=O)c2ccc(C3CCCCC3)cc2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)C1	575424914	WAAJIOGOUXOURN-KYJUHHDHSA-N	638.874	3.909	0	40	KHAB	
Cc1ccc(C[C@@H]2CCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)C2)nc1	643558784	QVBOSAHPMOOULT-VWLOTQADSA-N	518.702	3.785	0	40	KHAB	
CC(C)[C@H]1NC(=O)CC[C@@H](C(=O)N2CCC(CCc3ccccc3F)CC2)NC(=O)c2ccccc2OC[C@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O	643575678	ZFIANSWZDJMISI-XNAGGRMISA-N	748.941	3.714	0	40	KHAB	
COc1ccc([C@H]2CN(Cc3ccccc3)C[C@@H]2NC(=O)c2ccc(N3CCN(C)CC3)cc2)cc1OC	2037850018	ICDHVWYEMIDREB-IZLXSDGUSA-N	514.670	3.854	0	40	KHAB	
CC(C)C[C@H]1NC(=O)C2(CC=CC[C@@H]3COCC[C@@H]3NC1=O)CCN(C(=O)/C=C/c1ccccc1)CC2	2037850078	QEYPEQJWSAYWIE-QBKOAMDRSA-N	507.675	3.711	0	40	KHAB	
CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@@H](O)c4ccccc4)CC(=O)N32)cc1OC	2122405	TVWGKFXOPKOATQ-FVXXUCQHSA-N	525.605	3.994	0	40	KHAB	biogenic
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)c1	3322313	WEJGKBFURDXUPV-SFHVURJKSA-N	570.697	3.684	0	40	KHAB	
COc1ccc(CNC(=O)C[C@@H]2[C@H](O)CC[C@H]3[C@@]2(C)CC[C@H]2O[C@H](CNC(=O)C4CCCC4)OC[C@@]32C)cc1	4236946	HAJGRPCMWZCUHO-KEAGLCLESA-N	542.717	3.943	0	40	KHAB	biogenic,in-vitro
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)c3cccc4ccccc34)n2)cc1OC	6134019	SIMSCBMGQLUHGM-UHFFFAOYSA-N	516.602	3.706	0	40	KHAB	
CCN(CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)NCCc1ccc(OC)c(OC)c1	6193310	UKJZQBSEOVKEGA-UHFFFAOYSA-N	556.729	3.824	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(Cl)cc2)cc1	7059556	QNIXTFGERSYOBD-OAQYLSRUSA-N	528.034	3.933	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	8438333	OCRJLNHSESZFBE-YJADQXIJSA-N	543.041	3.868	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N	12473447	ORNBWXYMNMYGQH-NRFANRHFSA-N	513.570	3.939	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)o1	12703820	HOPGUJUMACLWMU-RUZDIDTESA-N	502.575	3.972	0	40	KHAB	
COc1cc(OC)cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2cccnc2)c1	13030881	AKBYZXNDGDCYCG-HHHXNRCGSA-N	516.602	3.780	0	40	KHAB	
CCOc1ccc(CN(C[C@@H]2CCCO2)[C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2CCOC)cc1	13454071	YYFHRXQMFLLJFV-RPLLCQBOSA-N	532.645	3.639	0	40	KHAB	
Cc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)cc1	15953660	WNLJWDYTDGOAOX-OFVILXPXSA-N	536.673	3.813	0	40	KHAB	biogenic
O=C(COc1ccc(Cl)cc1Cl)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	20029488	LNJVYOAYKJAJME-UHFFFAOYSA-N	512.393	3.966	0	40	KHAB	
COc1ccc(CCN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)Cc2nnnn2C[C@H]2CCCO2)cc1OC	20081821	LYZFBLHAVFWODH-HSZRJFAPSA-N	532.645	3.573	0	40	KHAB	
O=C(NCc1cccnc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1	26111716	JOVBAUSSPHJBIP-UHFFFAOYSA-N	520.655	3.625	0	40	KHAB	
CCCCCN(C(=O)CCC(=O)OCC(=O)c1ccc(C(C)(C)C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O	38139369	JQWQCOLMXIWVIB-UHFFFAOYSA-N	542.677	3.946	0	40	KHAB	
CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)c1ccc(-c2nc(N)sc2C(=O)C(C)(C)C)o1	43127515	CTKZZUXRWBCFEI-UHFFFAOYSA-N	556.622	3.895	0	40	KHAB	investigational
COc1ccc(-c2csc(NC(=O)COC(=O)[C@@H](CCSC)NC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1	96021880	HOBXTSYULKYIBH-LJQANCHMSA-N	589.692	3.878	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c(C)c1	100084968	CUEHFAXFZAVQRL-UHFFFAOYSA-N	528.558	3.916	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1	100208360	DPORHRQEWRMFEX-MGSPXPDISA-N	532.549	3.896	0	40	KHAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)cc1	100293252	ZDDBUQYMYJKSDE-YZNIXAGQSA-N	569.662	3.634	0	40	KHAB	
O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccc(Br)cc1	101148726	XXIGMZDLNOQPQR-RQXXJAGISA-N	531.204	3.643	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1	103034096	ZGACBRSXVAGQED-UHFFFAOYSA-N	535.688	3.687	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1	103048484	YNKLEWAQKJEEAT-UHFFFAOYSA-N	599.175	3.634	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3cccnc3)n2N)c1	103079041	MVZIYETVGMKBDI-UHFFFAOYSA-N	544.062	3.653	0	40	KHAB	
CN(c1ccc2sc(C(=O)NCCN3CCOCC3)cc2c1)S(=O)(=O)c1ccc(Br)cc1	104404183	BRJRALLBIFTMGM-UHFFFAOYSA-N	538.489	3.551	0	40	KHAB	
C[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1-c1ccco1	108879978	QJZKRFKDSWQKII-DRMAHVMPSA-N	501.634	3.914	0	40	KHAB	
CC(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5ccccc5n4)c(C)oc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170621378	AQHSLNROTRXCJZ-CKWNSANZSA-N	633.606	3.779	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3N(Cc3ccccc3)S(C)(=O)=O)cc2)n1	216000420	JONADUYLVAVILU-UHFFFAOYSA-N	551.650	3.804	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	222466801	YATFCMBGSWAWEJ-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222692396	GZZWKTQOGCGLPO-RUZDIDTESA-N	568.095	3.897	0	40	KHAB	
CCCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222891414	FGNANGYHHNHNOR-FQEVSTJZSA-N	517.667	3.923	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O	222893103	DYUJCQFSSHYOAN-DEOSSOPVSA-N	547.718	3.972	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223623312	HSDMETAEJNXEHE-DEOSSOPVSA-N	517.692	3.818	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223789791	CAKMWPRTMMVBSQ-CQSZACIVSA-N	537.963	3.817	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223812624	HQZBCPFFYPBBDH-JOCHJYFZSA-N	542.073	3.977	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223855853	NHBGKLKDAYSWHJ-MRXNPFEDSA-N	514.475	3.875	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223935894	PACHULQHEIPJMG-QGZVFWFLSA-N	514.475	3.930	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223949888	FBQQNFWCVRVDOE-MRXNPFEDSA-N	574.925	3.821	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223960310	ABGWSLDMSSMRFP-HSZRJFAPSA-N	568.534	3.947	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	224358411	GDYXFJOOCQVYAC-RUZDIDTESA-N	571.671	3.982	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224401549	FZERTWSYMCYOJE-HSZRJFAPSA-N	524.058	3.966	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225174061	MYJNHGIZPNQCIT-QFIPXVFZSA-N	538.508	3.857	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225371275	BLNGCFANWLPFQJ-AREMUKBSSA-N	571.740	3.913	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	225457574	NICUJNRHOHLHQE-ZDUSSCGKSA-N	551.290	3.685	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225506433	SJUDXCQHUMDPBM-XMMPIXPASA-N	544.073	3.501	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225682163	ZZLDTOPVZDSHNR-KRWDZBQOSA-N	542.471	3.544	0	40	KHAB	
COCCO[C@@H]1[C@@H](n2cnc3c(N)ncnc32)O[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@H]1O	230402190	JCXHIHKUTBGDNV-CEFOGFIKSA-N	627.698	3.724	0	40	KHAB	
CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc3c(cc2nc1O)OCO3)C[C@H]1CCCO1	253500606	YAXVOHRPCQFPCF-FYYLOGMGSA-N	502.575	3.836	0	40	KHAB	
Cc1nc2cc(NC(=O)CN3CCC4(CC3)CN(S(=O)(=O)Cc3ccccc3)C(C)(C)C4)ccc2n1C	257203575	AQSRSPJMKKBJBT-UHFFFAOYSA-N	523.703	3.917	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260936482	YSNOBBLKIUJUIY-LJQANCHMSA-N	568.534	3.722	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	261004400	SEQIVXOLVZGOTD-MOPGFXCFSA-N	524.083	3.755	0	40	KHAB	
CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c(C)c3)CC2=O)cc1	408653949	FSQMZRZDKJZDKP-IBVGFXKTSA-N	526.589	3.910	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccc(C)c(Br)c4)c(=O)n32)cc1OCC	408935370	DORDTYKBCMQJOO-GSFLASDGSA-N	557.466	3.886	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	409000960	ZGURLZIOHYBLSD-HTCWZNLXSA-N	572.639	3.667	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(OC)ccc4OC)c(=O)n32)cc1	409030843	IDYZHNYNLCTFEE-XSZPGNIMSA-N	522.623	3.603	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Br)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034665	NPWPFRIBUMYJGD-WDONWYDGSA-N	615.502	3.511	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC(F)(F)F)c(OC)c3)c2=O)=N1	409035839	KMHFTLIZTBNUHH-VLOXRPPESA-N	532.540	3.748	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@@H]1c1cc(Br)ccc1OC	409167262	HXEZZIODFYIKHO-ZUCAMLDZSA-N	670.582	3.579	0	40	KHAB	
O=C(O[C@H](C(=O)Nc1cccnc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)O)c1ccc(Cl)cc1	409374973	CKQZAHRFLNIWGW-RBUKOAKNSA-N	503.294	3.863	0	40	KHAB	
COc1cc(CCC(=O)N2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N(C)Cc3ccccc3)C2)on1	585282760	ALSPGMFOUUSXHS-MUUNZHRXSA-N	542.032	3.995	0	40	KHAB	
CC(C)CN1CCCN(C(=O)CN2CCN(C(C)C)CC2)Cc2cc(F)ccc2N(C(=O)c2cccnc2)CCC1	643573269	XFQRXTPRAKDNER-UHFFFAOYSA-N	566.766	3.974	0	40	KHAB	
CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)NCCOc2ccc(Cl)cc2)NC(=O)c2ccccc2OC[C@@H](CC(C)C)N(C)C1=O	643578972	NLAWXSMMERQAFZ-DURWQBQJSA-N	615.171	3.820	0	40	KHAB	
COc1ccc(NC(=O)CN2CCC3(CC=CC[C@H]4COCC[C@H]4NC(=O)[C@@H](CC(C)C)NC3=O)CC2)cc1Cl	2037879954	ZBQYJSUZKYFNKR-FTBPSBKWSA-N	575.150	3.772	0	40	KHAB	
CC1(C)Oc2ccc(C(=O)N(CCc3ccccc3)Cc3ccccc3)cc2N(CC(=O)N2CCOCC2)C1=O	1355479	JORVNBYNAKFWNT-UHFFFAOYSA-N	541.648	3.935	0	40	KHAB	
CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)c2C(=O)OC)C1	3007015	JJTALOJWNKDONY-UHFFFAOYSA-N	505.662	3.586	0	40	KHAB	
C[C@@H](OC(=O)OCCOCCOC(=O)O[C@H](C)C(=O)OC1CCCCC1)C(=O)OC1CCCCC1	4404295	LTNDYKKWIHPGLZ-QZTJIDSGSA-N	502.557	3.838	0	40	KHAB	
C[C@@H](C(=O)OCC(=O)Nc1ccccc1Cl)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3Cl)cc2C1=O	6166154	OQMWKRLKXIPGTM-HNNXBMFYSA-N	598.395	3.955	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)C[S@](=O)C3)cc1	6184123	XEJIOUCCQQUYKS-YTTGMZPUSA-N	507.037	3.571	0	40	KHAB	
CC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	12489602	HFLWESASGJVYIL-JYFHCDHNSA-N	519.623	3.750	0	40	KHAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(OC(F)F)cc2)CC1	12522678	PTDUZSANWQRDII-UHFFFAOYSA-N	522.618	3.857	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1cc(OC)ccc1OC	13029847	JJVWWVMXEMRPOW-HHHXNRCGSA-N	523.634	3.504	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	13032452	UEAYLXOZEOGTCT-VWLOTQADSA-N	503.559	3.828	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1	13063095	HFILRSJRWFXXSB-XUVWKZFSSA-N	519.554	3.839	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1	22247905	MZHFVERSWNGVSV-YADARESESA-N	512.628	3.870	0	40	KHAB	
COCCCn1c(SCc2nc(-c3ccc(OC)c(OC)c3)no2)nc2cc3c(cc2c1=O)OCO3	33279810	SJNNREJDBAQUQF-UHFFFAOYSA-N	512.544	3.521	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)Cn2c(=O)n(CC3CCC(C(=O)NCc4ccccc4)CC3)c(=O)c3sccc32)CC1	33357555	YPAXQECNSKZJGY-UHFFFAOYSA-N	629.783	3.705	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(Cl)cc4s3)cc2)C[C@H](C)O1	60209297	HZGVIUOYVDDVEJ-IRXDYDNUSA-N	537.107	3.956	0	40	KHAB	
COc1ccc(N/C=C2/C(=O)N(c3ccc(C)c(C)c3)C(=O)c3ccccc32)cc1S(=O)(=O)N1CCOCC1	97980560	CODNFPFHZDEDBC-XIEYBQDHSA-N	547.633	3.973	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cc(Br)cc(Br)c2OC)c1	97995652	SFHNOJDXOJCDAT-UHFFFAOYSA-N	569.250	3.928	0	40	KHAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C[C@H]3CCCO3)cc2)sc2c1CC(C)(C)NC2(C)C	100911013	QRBKIRKKUKQYED-QGZVFWFLSA-N	549.715	3.746	0	40	KHAB	
NC1=C(S(=O)(=O)c2ccccc2)[C@@H](c2ccccc2)C(S(=O)(=O)c2ccccc2)=c2s/c(=C/c3ccccc3)c(=O)n21	102649921	NHCWQCRPPVUVER-QBGJMPKQSA-N	612.754	3.677	0	40	KHAB	
CSCC[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O	103024451	QBRRJEKIGLTWFB-YFQSIASUSA-N	587.667	3.958	0	40	KHAB	
O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)Nc1ccccc1I	113482571	WYVXOJMUFSZGQA-KGLIPLIRSA-N	525.437	3.529	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222514413	CZRHYFPEISCAHP-IBGZPJMESA-N	560.072	3.716	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222518167	AAOAOVVYEOKRTP-PGRDOPGGSA-N	524.083	3.837	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1	222611092	LXXRHGCJTYTSLQ-SFHVURJKSA-N	548.036	3.846	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222746892	XAASUTOMBJYLSF-MRXNPFEDSA-N	500.448	3.540	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	223049992	FOQZGDZBJHBNFA-GOSISDBHSA-N	538.508	3.892	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	224003461	RONDTVHXWDAJNC-XMMPIXPASA-N	517.692	3.747	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	224057331	ZJTSZJKTGWASJG-QHCPKHFHSA-N	537.682	3.795	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224304655	FSSMLSADGPHHIG-QFIPXVFZSA-N	536.094	3.981	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224664129	KFQSHYVXSPMBGO-GOSISDBHSA-N	507.603	3.597	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3cccc(CN4CCOCC4)c3)Oc3ccc(Cl)cc32)cc1	224740813	CXRCFUAGYQFZHN-MHZLTWQESA-N	556.084	3.753	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccccc1C(=O)NCc1cccnc1	224878350	ZGRLHPQCUMISQL-UHFFFAOYSA-N	536.654	3.766	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	224939223	MJVMZHJQKRYEHM-NRFANRHFSA-N	545.702	3.726	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224944509	XUUGJBXQEXGQRG-SFHVURJKSA-N	537.629	3.606	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225105897	BJODNDYKURWJIC-RBUKOAKNSA-N	538.508	3.856	0	40	KHAB	
Cc1ccc(CN(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	226063382	NNYVAKJNEACOIL-UHFFFAOYSA-N	569.749	3.638	0	40	KHAB	
O=C1NC(=S)N(c2ccc(F)cc2)C(=O)[C@H]1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)NC(=S)N(c2ccc(F)cc2)C1=O	247824978	ITYDHTZXBZSSSM-MZADTFQBSA-N	643.491	3.939	0	40	KHAB	
CC(=O)N1CCC(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)CC1	257295385	QYCHKPADYCQWJV-HHHXNRCGSA-N	504.071	3.989	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260827794	YYZONUFQDAPLSL-OAQYLSRUSA-N	545.702	3.726	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccc(F)cc3)Oc3ccc(Cl)cc32)cc1	260848612	NYIIIADIDRQQSK-HSZRJFAPSA-N	504.967	3.803	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCCOC)S(=O)(=O)c2ccccc2)cc1	408602043	BZFKFOOSSRHXSY-UHFFFAOYSA-N	525.627	3.686	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3ccc(C)c(C)c3)n(NC(=O)C(=O)NCc3ccc4c(c3)OCO4)c12	408609263	QSXSOZDJQMBBRW-UHFFFAOYSA-N	514.538	3.634	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)c(OC)c1	408671428	YBUPOIQOKDEOED-GFCCVEGCSA-N	500.857	3.911	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1)c1ccc2c(c1)OCO2	408705654	KNYROZFHFMVETJ-UHFFFAOYSA-N	566.057	3.973	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC	408766504	CNQXKZLNTSBASD-BHSBJAHRSA-N	621.531	3.573	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408786474	QPGVMZNSPWFMNZ-AFHVAHMMSA-N	589.439	3.634	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)cc3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408933299	AKAZCAWRRZOBHV-JUTHHCEFSA-N	513.015	3.857	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccc(-c5cccc(C(=O)OC)c5)o4)c(=O)n32)cc1OCC	408956132	YTKTWWCCTHKLGO-APDQFWHYSA-N	588.638	3.862	0	40	KHAB	
CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409040063	XOFCHNVEDHJXSE-FBHQFGEZSA-N	513.015	3.859	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3OCC)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409045871	JGNWHUIZESPXLT-ASZHOJRSSA-N	689.581	3.919	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Br)OCO4)c(=O)n2[C@H]1c1ccccc1OC	409102146	UXMDGEFOXDRVBH-XOBACGFXSA-N	584.492	3.603	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c2=O)=N1	409114957	FTLDVVUQOGICMR-AGGMBTAESA-N	533.034	3.911	0	40	KHAB	
CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)n2C)cc1	409171292	ZOZIUWPUOPCOCI-OAHLLOKOSA-N	518.039	3.854	0	40	KHAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)cc1OC	409206529	KPKOVRWGPJSOKT-UHFFFAOYSA-N	504.992	3.896	0	40	KHAB	
Cc1cccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](CC(C)C)NC(=O)C2)n1	643555956	CNIZDTHEPYLXKW-HXUWFJFHSA-N	501.027	3.619	0	40	KHAB	
CC(C)N1CCCN(C(=O)CCc2ccccc2)c2ccccc2CN(C(=O)C2CCN(CCC(N)=O)CC2)CC1	643566881	LEAUSRQUWVZPCK-UHFFFAOYSA-N	561.771	3.683	0	40	KHAB	
COc1cc(CNC(=O)c2cccc3c2CN(CCC(C)C)CC(=O)NCCCCCO3)cc2c1OCO2	643570609	GKKYUXFJCPADNS-UHFFFAOYSA-N	525.646	3.881	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)CC1	656231	BUVKOZXUSYEJTP-UHFFFAOYSA-N	513.538	3.510	0	40	KHAB	
Cc1ccc2nsnc2c1S(=O)(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O	1087941	BUPPLBRXWALTCE-OAQYLSRUSA-N	504.593	3.584	0	40	KHAB	
Cc1ccc(OCC(=O)NC[C@H](C)NC(=O)COc2ccc(C)cc2Br)c(Br)c1	2134574	FBZCNVGUJJOAQK-HNNXBMFYSA-N	528.241	3.907	0	40	KHAB	
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)cc2)s1	4522223	XVJDPUMQAURDNY-IRXDYDNUSA-N	563.727	3.820	0	40	KHAB	
COC(=O)c1ccccc1NC(=S)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	6136136	IHTXCCTXFBDMAY-UHFFFAOYSA-N	502.552	3.838	0	40	KHAB	
Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@H](CC(C)C)C(=O)NC[C@@H]2CCCO2)cc1	8666993	YOCBPTWURWMJAK-BJKOFHAPSA-N	508.598	3.531	0	40	KHAB	
O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)Nc2nccs2)n1-c1ccc(F)cc1	11026223	IXDFEZMXVQSUIG-UHFFFAOYSA-N	533.010	3.942	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1	12483121	BOWXXLSGSHGNBY-RXFWQSSRSA-N	505.525	3.779	0	40	KHAB	
CC[C@H](C)Cc1c(C)sc2nc(SCC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)[nH]c(=O)c12	12857796	VZWUEXIGLFDSRS-WMLDXEAASA-N	511.735	3.932	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2cccc(C)c2)cc1	19856422	HELNCTYSMNDNGV-UHFFFAOYSA-N	507.612	3.610	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(NC(C)=O)cc1	20009843	PUKKKWDTZKUENW-OAQYLSRUSA-N	501.992	3.835	0	40	KHAB	
Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)cc1	20097846	VBJPXDNIFLRHCX-CFVYTDDHSA-N	501.624	3.692	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1C(=O)N1CCC(C)CC1	26119276	IXHNRMQPMDBBSG-IBGZPJMESA-N	531.700	3.990	0	40	KHAB	
COc1ccc(C=O)cc1Cn1c(=O)n(-c2ccc(CC(=O)NCCC(C)C)cc2)c(=O)c2ccccc21	45899180	IKZJGXAMKSNCIY-UHFFFAOYSA-N	513.594	3.727	0	40	KHAB	
O=C1Oc2cc(O)c3c(c2[C@]12c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1)O[C@H](c1ccc(O)cc1)[C@H](O)C3	49867504	RNDNBGULZNCSNB-QCWIYXSRSA-N	542.496	3.591	0	40	KHAB	biogenic
CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	85577251	BDLARIQIBCQXJC-CPCREDONSA-N	650.736	3.747	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N(Cc4ccccc4Cl)S(C)(=O)=O)cc3)CC2)cc1	100080645	YLNAGWSJWRXEPU-UHFFFAOYSA-N	562.113	3.761	0	40	KHAB	
COc1ccc2cc([C@H](c3nnnn3CCc3ccccc3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1	100342378	MGKKNXRVJJCTSJ-MUUNZHRXSA-N	539.615	3.817	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)cc1	100626391	FUYUHQMUTALUKJ-RNWIMVQKSA-N	559.623	3.527	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1	103017073	RYYXBTJNDKCEOL-UHFFFAOYSA-N	567.645	3.770	0	40	KHAB	
COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2-c2ccc(F)cc2)cc1	103069821	HTAMYKMAJIZKLY-UHFFFAOYSA-N	611.677	3.612	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C/c3cc(OC)c(OC)cc3OC)c2=O)=N1	103828262	PPYBXTQILRHAKH-XGLZOBASSA-N	582.675	3.622	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)N3CCOCC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108451353	FQMZMMLPXKWZAA-ZCYQVOJMSA-N	567.683	3.548	0	40	KHAB	biogenic
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N(Cc4ccc(Cl)cc4)S(C)(=O)=O)cc3)CC2)cc1	113632616	AVBGWGKDUKQJJF-UHFFFAOYSA-N	562.113	3.761	0	40	KHAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1	113947053	JIFDHUXMQDTFOM-UHFFFAOYSA-N	540.469	3.646	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	222409636	WHXFLYLIWUQQKU-QFIPXVFZSA-N	553.681	3.679	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222668652	KCHUOVZFZMZKRU-XMMPIXPASA-N	588.524	3.610	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223113085	VOMGEQYDESLCGW-ZWKOTPCHSA-N	556.498	3.995	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223149611	ZHMBSDBACFSKEW-HHHXNRCGSA-N	551.709	3.854	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223175297	BNASCCNHHQRBJB-HXUWFJFHSA-N	544.899	3.730	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223342479	MWAUTRWRCMQASA-GJZUVCINSA-N	547.677	3.694	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	223400639	AFLMPWULYKOUBR-QFIPXVFZSA-N	524.083	3.757	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223470862	HWSZIHXRDRZVHK-SANMLTNESA-N	555.672	3.685	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OCC)cc1	223530000	NAHIOWWVKBPVNQ-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCC2=CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223855674	CIWAWRVBXKMNBL-UHFFFAOYSA-N	504.605	3.533	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223896539	ILEHOMZYUSQFDO-HXUWFJFHSA-N	503.640	3.703	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224070982	JQWJAFJRSHHXFO-HNNXBMFYSA-N	516.010	3.716	0	40	KHAB	
Cc1cccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224308203	FCPZDNDMSOITTE-NRFANRHFSA-N	505.656	3.870	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	224389092	HEOLCEHANRHNCO-HXUWFJFHSA-N	618.605	3.905	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224410249	ULSKLTXZZRVUMO-FQEVSTJZSA-N	560.500	3.720	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224532260	KMMHLONXRPEKFP-QFIPXVFZSA-N	524.083	3.694	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224718033	DLNWQLUZRGHBAN-MRXNPFEDSA-N	589.350	3.920	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(I)cc1	225004317	YOVNBGWUOBCFPB-INIZCTEOSA-N	510.372	3.622	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225279384	MPVKIGNCQAHMFS-NDEPHWFRSA-N	550.725	3.856	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225360033	UAZCMMLBYARNTG-IEBWSBKVSA-N	524.083	3.755	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225372182	IFHGBKXNPHQOFH-QFIPXVFZSA-N	554.507	3.557	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	225555976	QCCULOXFISCPAR-MHZLTWQESA-N	521.683	3.710	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccccc1C(=O)NCc1ccco1	225884563	RUBPDFAJJSCMKJ-UHFFFAOYSA-N	511.600	3.574	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)Cn2ccc(=O)c3cc(Br)ccc32)c2ccccc2O1	225919237	WIDGRCVHXRBPBW-VWLOTQADSA-N	532.394	3.875	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O	247837124	MMNUQQYQOPVVFV-HUULLNBQSA-N	554.990	3.776	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1	260854835	FUVDQTAACWCPBS-HHHXNRCGSA-N	539.673	3.919	0	40	KHAB	
COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)c1	408669544	WLLDGSPWSDQLTO-GFCCVEGCSA-N	511.756	3.655	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1	408678309	FIYQYOOASYPWDK-UHFFFAOYSA-N	555.103	3.778	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccncc3)c2=O)=N1	409043788	ZPQQZXICJIMBEA-IMEWXKHHSA-N	542.455	3.745	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(Br)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409106658	OOKZCXWHYZYUGZ-LYRGBEMXSA-N	586.508	3.589	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409115429	JEQPVPCRPXLHAZ-HOGKFDNTSA-N	599.938	3.866	0	40	KHAB	
CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OC	409270551	HFGMYMIUHWNLRL-GZTJUZNOSA-N	544.411	3.993	0	40	KHAB	
O=C([C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1	835555	KKCCECDXUJNZJP-SSEXGKCCSA-N	589.739	3.979	0	40	KHAB	
CC(C)(C)NS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C[C@H]2CCCO2)cc1	933187	HBEYFQUNYGTFFS-GOSISDBHSA-N	501.070	3.787	0	40	KHAB	
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1	2100833	SCYJULKYDWYJQC-UHFFFAOYSA-N	502.365	3.731	0	40	KHAB	biogenic
CC1(C)C(=O)N2c3ccccc3[C@@]3(C[C@H](N4C(=O)c5ccccc5C4=O)C(=O)O3)[C@H]2N1C(=O)OCc1ccccc1	5664206	CXGPUZNHLBIXHC-HJASLDBZSA-N	551.555	3.597	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	8767099	LCQKOODRDZWLKY-QDLTXIOKSA-N	589.117	3.934	0	40	KHAB	
O=C(NCCNS(=O)(=O)c1ccc(Cl)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	8773068	QXZGWJIGCIDHMD-UHFFFAOYSA-N	534.862	3.931	0	40	KHAB	
COc1ccc2cc(CN(CCc3ccc(OC)c(OC)c3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2c1	12474482	CHDOZWGVVNNMNP-QFIPXVFZSA-N	511.644	3.652	0	40	KHAB	
O=C(OCCN1C(=O)[C@@H]2[C@@H](C1=O)C13c4ccccc4C21c1ccccc13)c1ccccc1Br	12560682	XLFQHNPFVBBOCJ-CFDLBASYSA-N	500.348	3.820	0	40	KHAB	
COCCN(C(=O)CCCC(=O)Nc1ccccn1)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1	13027460	MOKBHSGOYRWLGQ-MHZLTWQESA-N	510.635	3.864	0	40	KHAB	
Cc1ccc(P(=Nc2ccc(I)cc2)(N2CCOCC2)N2CCOCC2)o1	13302079	CBTQKLOQFNSLCF-UHFFFAOYSA-N	501.305	3.845	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccc(F)cc1)Cc1ccco1	20082314	IMMRGKLQPODDMO-RUZDIDTESA-N	502.550	3.993	0	40	KHAB	
CN(c1cccc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)c1)S(C)(=O)=O	40896428	NZNRLSKYWIKFMQ-UHFFFAOYSA-N	506.510	3.742	0	40	KHAB	
O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	59923046	OTAFMNSVCZLBCE-UHFFFAOYSA-N	522.608	3.963	0	40	KHAB	
COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc(C(=O)OC)c1	100095576	SSTNJOJWSBUHLB-UHFFFAOYSA-N	543.425	3.747	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1	101503045	VKCGAKGSUZPTSS-UBRKHCEVSA-N	554.006	3.947	0	40	KHAB	
CC(C)C[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12	103013212	MQORFJWRNILJKM-WPCYABMESA-N	548.643	3.642	0	40	KHAB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1	103014697	LDCJOXOKARAKPT-UHFFFAOYSA-N	538.626	3.580	0	40	KHAB	
CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3)[C@H]1CCS(=O)(=O)C1	103079285	YDJNEXLWZHKCGU-SFHVURJKSA-N	531.725	3.762	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)c4cc(C(=O)O)ccc4C(=O)O)cc3)C2=O)cc1	113480959	VAUSKJMJYZSLTM-JOCHJYFZSA-N	562.556	3.936	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)NCCNc1ccnc2cc(Cl)ccc12	222650519	YTZZIEBLBBRCLF-UHFFFAOYSA-N	503.024	3.716	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	222788054	PHMJJPULWQKMQN-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	222989596	FDXJCOQHTPSWJL-JOCHJYFZSA-N	517.692	3.965	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223149869	MMDWOVLDLFFXDZ-QHCPKHFHSA-N	503.665	3.573	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223355906	YHEQHGIJCOLPQS-DEOSSOPVSA-N	554.068	3.651	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223420121	UJNJLUYYCLPGQL-OAQYLSRUSA-N	512.047	3.967	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223491682	JWYXRVGCQYZSQT-VWLOTQADSA-N	546.064	3.876	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223745582	OLEPLYXAQVSCHC-NDEPHWFRSA-N	551.709	3.854	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224109259	QDRARVITVFUNHH-HXUWFJFHSA-N	500.448	3.703	0	40	KHAB	
Cc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)S(C)(=O)=O)cc1C	224294578	GLDQKEDPBRMSBH-UHFFFAOYSA-N	585.748	3.863	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224382180	ZJXFJYFQENRICZ-HSZRJFAPSA-N	507.603	3.597	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224449245	BRTAFXGPGIQCHK-HXUWFJFHSA-N	500.448	3.703	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224938095	WORBSJZPPMWGSC-KRWDZBQOSA-N	514.475	3.866	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224968426	REPWXQIMEYUQQT-SFHVURJKSA-N	537.629	3.606	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224970502	AEWDPIRNCQUDCC-SANMLTNESA-N	543.636	3.896	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225001309	UQCURQWDRWJRNU-HSZRJFAPSA-N	571.740	3.913	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	225060338	HEGJPCGZPDHDKD-QHCPKHFHSA-N	501.693	3.836	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225159560	GGPGEJBNQOUTMW-RUZDIDTESA-N	517.692	3.883	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225301510	SJSPYUXGUSGFEJ-SVFBPWRDSA-N	508.446	3.968	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)C2CCCCC2)cc1	226000719	RXORGRFRUWVESM-UHFFFAOYSA-N	507.678	3.516	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)CC2)cc1	226072389	KMQZJPVTTHGVBU-NDEPHWFRSA-N	547.677	3.549	0	40	KHAB	
O=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2cccc(F)c2)C1)N1CCOCC1	257213929	CJTIXWMVPBSENT-XMMPIXPASA-N	511.015	3.578	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260776094	JBSVIRVSFYTUMX-HXUWFJFHSA-N	503.665	3.573	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	260860610	OHMOVNOQTSDNDH-HHHXNRCGSA-N	571.671	3.982	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	260927989	HIUXXFYAVRHRTR-KNQAVFIVSA-N	508.084	3.871	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260952421	KDAFUOOOIXNSQS-QPPBQGQZSA-N	545.702	3.644	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	261005524	SKJDGRMGRGVMQS-FCHUYYIVSA-N	547.718	3.972	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261018026	VURZBVHEMAUFMT-YKSBVNFPSA-N	563.692	3.865	0	40	KHAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)CCc3ccccc3)cc2)cc1OC	408582840	FKIANQWTNZYNMP-NRFANRHFSA-N	526.655	3.741	0	40	KHAB	
O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2)CC1	408598356	ZJUVIIFUVUDYHS-XMMPIXPASA-N	528.472	3.688	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1	408616717	BHOXDERJYXCVFV-UHFFFAOYSA-N	512.584	3.941	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccccc1OCC	408738725	NFGKQBLTJJVOBU-MJLBXUHQSA-N	517.401	3.553	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408828410	MHHWVOMLRMATGQ-QFDNUGPTSA-N	570.623	3.651	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cn(CC)c5ccccc45)c(=O)n32)cc1OCC	408951652	UUSADEKDMHEPAG-HFMVAQMMSA-N	531.634	3.790	0	40	KHAB	
O=C(CN1C(=O)N/C(=C\c2cc(Br)c(I)o2)C1=O)Nc1ccc(Cl)cc1	408952237	LPKPXRNCZUDSSG-SDQBBNPISA-N	550.534	3.832	0	40	KHAB	
CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n21	409018457	VAVYIKWVQYMASO-ASSGYOTOSA-N	566.676	3.539	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c(Br)c3Br)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035925	KOHJGKPSBAJFSB-NIAMQAJOSA-N	740.423	3.988	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(=O)(=O)c1ccccc1	409112043	BPTILDNFLUKGBB-UHFFFAOYSA-N	538.047	3.578	0	40	KHAB	
CCOc1c(I)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1I	409123590	HKDRIOQCFAHGQG-XYOKQWHBSA-N	559.163	3.977	0	40	KHAB	
CCOC(=O)CN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409391478	ZUCDEUZPZQLUGE-PTTHCQGZSA-N	702.583	3.987	0	40	KHAB	
CCc1nccn1CCCOc1cccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(F)cc3)C2)c1	585279631	DVKPRFQTWLWIKK-GDLZYMKVSA-N	524.637	3.528	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)CCCCCCOc3ccccc3C(=O)N2)cc1	1615157273	KDUGRKSQRDHTLO-KYJUHHDHSA-N	614.743	3.639	0	40	KHAB	
Cc1c(NC(=O)CN2C(=O)S/C(=C\c3ccc(Br)cc3)C2=O)c(=O)n(-c2ccccc2)n1C	1233953	PILUXIJYFKKUDT-PDGQHHTCSA-N	527.400	3.922	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	2164082	RYLRNKIDVVTOMW-VLOXRPPESA-N	590.439	3.507	0	40	KHAB	
CCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)cc1	6077995	DKBFSCOWMBVXHN-OAQYLSRUSA-N	524.647	3.701	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1	6601613	IUMZZIUBCPIZMV-XMMPIXPASA-N	565.652	3.789	0	40	KHAB	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1	8830489	PMPDPKXFAMVWFG-UHFFFAOYSA-N	593.702	3.940	0	40	KHAB	
Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)cc2)cc1	8924054	VDNACACBUFLZAL-QFIPXVFZSA-N	507.564	3.537	0	40	KHAB	
Cc1c(CCC(=O)N2CCC(C(=O)NCCCC(=O)O)CC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4	9128778	LQMLKOBIRBTNPP-UHFFFAOYSA-N	522.598	3.879	0	40	KHAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1c(C)cccc1C	10041529	GZGGGKIQRPVTCM-ACCUITESSA-N	509.632	3.992	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC(C)(C)C)c1ccc(C)cc1	12477171	XOWNOMZVDUSLEZ-NRFANRHFSA-N	509.632	3.752	0	40	KHAB	
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)cc2c1	19941619	QKOQISVCOQQQDH-CUBQBAPOSA-N	527.673	3.839	0	40	KHAB	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](NCCN3CCOCC3)C[C@@H](c3ccc(F)cc3)N12	22796381	DEMBFOPUNBCTCM-VPIUVCPKSA-N	506.622	3.573	0	40	KHAB	biogenic,in-vitro
COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3cc(F)c(F)c(F)c3F)C2=O)cc(OC)c1OC	33718635	ORXDGANBLDJLNE-OVCLIPMQSA-N	514.453	3.735	0	40	KHAB	
O=S(=O)(c1cncc(Br)c1N1CCNCC1)N(Cc1ccccc1)Cc1ccccc1	72210948	VDFXDRLNOQKKSM-UHFFFAOYSA-N	501.450	3.645	0	40	KHAB	
CCN(CC)C(=O)CN1C(=O)[C@@]2(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21	100122642	NARPJTZOCATBAH-NUJSEAGHSA-N	589.696	3.594	0	40	KHAB	
O=C(CCCCCn1c(=O)c2sccc2n(CC(=O)c2ccccc2)c1=O)NCc1ccc2c(c1)OCO2	101318890	GANDECVLOYAJOP-UHFFFAOYSA-N	533.606	3.713	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	101392481	FDRPPJHHXIOWSH-CPBHOCDRSA-N	554.006	3.947	0	40	KHAB	
Cc1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)c2)c1	102975118	CHCFQRXMUVZVNU-KRWDZBQOSA-N	546.827	3.588	0	40	KHAB	
Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c12	103133242	FHGKSZBDPSHMSQ-UHFFFAOYSA-N	547.618	3.900	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(F)cc1	111469618	MTPMYUSRLFTANC-IBYCJETLSA-N	528.561	3.803	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	222653653	BOUQRYQWTOPEQK-AWEZNQCLSA-N	520.866	3.885	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223235029	QYZFBCHCDUMWOL-OAQYLSRUSA-N	531.572	3.944	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223745130	HGLSDFWNPXNNLP-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	223809761	MMGBYGDHKHDBLQ-IBGZPJMESA-N	506.068	3.891	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223959614	DYKKDHCSKWKBBO-XMMPIXPASA-N	517.692	3.747	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224220941	ONOXSXGKGSHBKX-QHCPKHFHSA-N	509.619	3.763	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC	224799608	HCXGFMHHGGBHEP-IBGZPJMESA-N	566.120	3.989	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224890979	HUSSWFIYCOPXDU-HSZRJFAPSA-N	554.109	3.703	0	40	KHAB	
COc1cc(N(CCCC(=O)NCCOc2ccccc2Cl)S(C)(=O)=O)c(OC)cc1Cl	224916434	JGLWKEJSRPQDLR-UHFFFAOYSA-N	505.420	3.752	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225369269	QTUYAIMVCYSUFO-VWLOTQADSA-N	557.713	3.523	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225592542	WETFUBHXUFYSDQ-VWLOTQADSA-N	528.074	3.655	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	225626037	COJWQYHSPNFLHG-RUZDIDTESA-N	528.074	3.801	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225663595	PSIBNNANOMYOPF-QGZVFWFLSA-N	514.475	3.949	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225706494	CIFYJNSPEWMRGH-NRFANRHFSA-N	524.481	3.547	0	40	KHAB	
Cc1ccc(N2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NCc2ccccc2)c(C)c1	245230403	QRZADRCBMRTNFR-UKGKTARGSA-N	527.646	3.653	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	260862793	IVCSMBWBUFZGDP-MUUNZHRXSA-N	581.735	3.943	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1NC(=O)c1cccc(Cl)c1	408556247	HHAXNELBGCUDCQ-UHFFFAOYSA-N	544.029	3.836	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)CC1	408593970	RAHPGEFHOOYJJO-UHFFFAOYSA-N	527.618	3.695	0	40	KHAB	
COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCc1ccc(C(=O)O)cc1	408968510	ZWNJUWPQORRNIU-XKZIYDEJSA-N	515.522	3.812	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2ccc(Br)cc2)C1=O)Nc1ccc(N2CCOCC2)cc1	409141041	LEWPVENCTVMURT-CPNJWEJPSA-N	502.390	3.961	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@H]1c1cc(Br)ccc1OC	409147327	WMMNZVJQTFOMRE-FEYWKWKCSA-N	596.503	3.695	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409160455	XCJGMXYDALVXHT-GBIJUZDQSA-N	623.175	3.767	0	40	KHAB	
CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccc(OC)c(OC)c3)cc2)cc1	409200183	QTPGOBPKXQJUTK-UHFFFAOYSA-N	514.600	3.641	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccccc4)c(Cl)c3)C2=O)o1	409403205	ZGPXBKPQFXJEPP-UNOMPAQXSA-N	509.902	3.830	0	40	KHAB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@]1(CC(=O)N2)C(=O)N(C/C=C/c2ccccc2)c2ccc(F)cc21	524732629	SJLCZSIQSIXFKR-XTCKYKGNSA-N	520.528	3.674	0	40	KHAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCCCC2(COc3cccnc3)CCN(CC2)C(=O)c2ccccc2OCC1	643580455	KVINIDOCZRUOLK-UHFFFAOYSA-N	622.744	3.744	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cc(C)ccc1C	903515	ATDYABXLFRALDI-JOCHJYFZSA-N	520.634	3.845	0	40	KHAB	
COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2[nH]c3cc(F)ccc3c2Cl)cc1	2340757	NYURJAHDXWBNHX-UHFFFAOYSA-N	534.982	3.687	0	40	KHAB	
COc1ccccc1-n1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCCc2ccccc21	3632674	ISDNIENNYYLINP-UHFFFAOYSA-N	503.584	3.870	0	40	KHAB	
CC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@@H](CC[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@]12C	5260448	KPDOJFFZKAUIOE-IXYZQZJUSA-N	514.571	3.690	0	40	KHAB	in-man
CC(C)(C)NC(=O)[C@H](c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6075172	AUUHSMWEBVYXEI-QFIPXVFZSA-N	507.595	3.621	0	40	KHAB	
Cc1ccc(C)c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)OCC(=O)Nc2cc(C)ccc2C)C3=O)c1	6166177	SVSSUWZYKRLYCH-OAQYLSRUSA-N	585.613	3.882	0	40	KHAB	
Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccc(F)c(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)cc1	12473278	HTVFIOPOUBHBHE-XXICBBBGSA-N	522.042	3.955	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)c1	14154736	BLMGAUAXEDOIND-LJQANCHMSA-N	501.630	3.897	0	40	KHAB	
CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCC(=O)Nc4ccccc4)n32)C1	20439190	JAZKSVTUPYEQSY-UHFFFAOYSA-N	502.625	3.814	0	40	KHAB	
COc1cc(OC)cc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1	38145939	WMWGWFGHQOVTMM-HFZDXXHNSA-N	537.638	3.565	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC	59929454	NNPJGRJMXMTHBR-XMMPIXPASA-N	577.625	3.961	0	40	KHAB	
Cc1cc(Br)c(NC(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c(Br)c1	72141339	UYOCMMZTVNPIMP-FQEVSTJZSA-N	523.181	3.688	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccn(C)n3)n2C[C@H]2CCCO2)sc2c1CCCC2	97945534	UUNDXWFXYFZPQS-OAHLLOKOSA-N	530.676	3.705	0	40	KHAB	
C[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12	98006369	WIUYFMVPBXWLAG-CVBCGQOWSA-N	556.622	3.769	0	40	KHAB	
Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(S(=O)(=O)c3ccc4oc(C(=O)O)c(C)c4c3)CC2)n1	100166658	GYOLMXJMONMZJR-UHFFFAOYSA-N	546.609	3.696	0	40	KHAB	
Cc1cc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(C(C)C)cc2)ccc1-n1cnnn1	100337296	AIWHUYZFVHGKJT-NEEKEDPPSA-N	593.692	3.909	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	100355674	PEEAVRXOWKLTDB-IBVKSMDESA-N	553.660	3.511	0	40	KHAB	
COc1ccc(CN(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)cc1	100380416	PTOPUZAYCLBDIC-QFIPXVFZSA-N	571.721	3.945	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCC2=CCCCC2)C(=O)CNC(=O)c2ccco2)cc1OC	100412987	BTSRQWPNWOACEN-LXFBAYGMSA-N	553.656	3.782	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2N2CCCCC2)cc1	103050138	ZDVXNEHPHQXHBP-UHFFFAOYSA-N	614.746	3.760	0	40	KHAB	
CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)c2C(=O)OC)C1	169686974	NPARAVZBWUBILN-MRXNPFEDSA-N	505.662	3.728	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	222377673	DDPSVMIYTQSNTL-AWEZNQCLSA-N	520.866	3.885	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	222583009	IIVKPYJYZWREAA-OFVILXPXSA-N	517.692	3.616	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222829917	DSFVYUVFTIBAEN-HSZRJFAPSA-N	574.486	3.914	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	223223523	UYHUVEFUZHQYKT-OAQYLSRUSA-N	512.047	3.887	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	223511735	BSSVACPWWKPZDG-MFMCTBQISA-N	579.719	3.522	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223796953	NELJWLKROSVVGH-LJQANCHMSA-N	545.608	3.722	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223891679	QVYRWNAHJQVJFF-KRWDZBQOSA-N	514.475	3.930	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223962341	WKLRJZWFIFRCCC-QHCPKHFHSA-N	533.691	3.502	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	224134495	UNAOBIVEQVABKS-KRWDZBQOSA-N	554.507	3.556	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224138568	NGFMXMYEURZUJE-QFIPXVFZSA-N	517.692	3.739	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224616382	LVWAEZXSJZDGII-QHCPKHFHSA-N	509.619	3.619	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224758624	XUNFLGOXLBWKIK-QFIPXVFZSA-N	530.037	3.964	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224842960	BJEBANAYXRJWCW-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224868326	VHDPRUOSRBKUCG-GOSISDBHSA-N	542.073	3.977	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224957111	JQSYDLXNQPMKDA-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225033129	GXMUYQPYKLMKBG-HXUWFJFHSA-N	503.665	3.528	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225264755	HXYJQRKFIUDAHP-NRFANRHFSA-N	512.047	3.887	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225336715	HYTVDACAQZKIFJ-XWTMOSNGSA-N	508.446	3.967	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225351939	VEHHYPFKBUQFNX-OAQYLSRUSA-N	572.511	3.864	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225599740	QFRNOVRJPVDCRW-VGOFRKELSA-N	512.047	3.967	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1	225669083	KLZSHZMHDMFMCZ-NRFANRHFSA-N	541.645	3.972	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1	225669114	IVJPYYKMDZUOKR-NRFANRHFSA-N	541.645	3.972	0	40	KHAB	
CC(=O)OC[C@@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@@H]3C[C@]1(OC3(C)C)[C@H](C)CC[C@H]2OC(C)=O	253399247	IQDZWOJJMIPGTJ-VJMRQBETSA-N	516.587	3.622	0	40	KHAB	biogenic,in-vitro
CC(C)(O)[C@H](O)CC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(C[C@H](O)[C@]12C)[C@]1(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]1CC3	253529998	YRXIDKUVBPMNRA-MNLNNPMQSA-N	508.740	3.559	0	40	KHAB	endogenous,in-man
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1C	260740124	LMVVRINFJJNTIM-OUTSHDOLSA-N	577.703	3.905	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260764641	UTGKZYXXBTYLGI-JOCHJYFZSA-N	517.692	3.800	0	40	KHAB	
Cc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260896394	MYYHTVHYYBOSLZ-OAQYLSRUSA-N	505.656	3.870	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261005627	SMLVSNMYEZLDMX-HOTGVXAUSA-N	558.484	3.820	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261009247	TWXNFXDPAVBWJS-GOSISDBHSA-N	524.083	3.755	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1	261062744	OBXPAMYSMGNPLT-MUUNZHRXSA-N	551.709	3.874	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	261105389	XCKFUFYPQTYVCB-SJORKVTESA-N	542.471	3.686	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)NC[C@@H]1CCCO1	408582582	XEBFUPHZHQVJGL-KRWDZBQOSA-N	533.810	3.983	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O	408641736	MKYQIMXIKLSKPO-KTQBVNFSSA-N	506.942	3.619	0	40	KHAB	
COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)c1	408658010	KMSOXPNSKNEBDE-OAHLLOKOSA-N	505.365	3.618	0	40	KHAB	
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1	408681903	VRYKRGIPSRLSRS-UHFFFAOYSA-N	523.583	3.787	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	408925454	KZYCHLNXDJVLDC-CVGPFBNFSA-N	543.041	3.868	0	40	KHAB	
CCCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1	409030771	FPAILTOSDYFHCM-FQWZWQHVSA-N	608.713	3.928	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cccc(OCC(=O)O)c3)c2=O)=N1	409042941	LSTJGTSBIPRYDN-RTOMEVGKSA-N	571.051	3.704	0	40	KHAB	
COC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br	409093790	BPKAXEOTUKKFJL-RQZCQDPDSA-N	581.217	3.603	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	409114572	IKKMEBLDACWRMT-WGCJCXSOSA-N	625.703	3.741	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@H]1c1cc(OCC)c(OC)cc1Br	409156398	SDRWDBPYQXBADU-QEEORQGDSA-N	723.646	3.782	0	40	KHAB	
Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)cc1C	409163124	MCHQMBXVLHLTKM-NRFANRHFSA-N	515.566	3.719	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(C)cc3)S(C)(=O)=O)cc2)cc1	409411008	SFBYSZHHCRPSBH-IBGZPJMESA-N	531.656	3.988	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCCOc2ccc(C3CCCCC3)cc2)NC(=O)c2ccccc2OCCN(C)C1=O	643578919	JFWMJPANJDPSTP-VMPREFPWSA-N	606.764	3.800	0	40	KHAB	
O=C(CCc1ccccc1Cl)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643580718	OVBGHKDWTCJRIG-RRPNLBNLSA-N	558.119	3.618	0	40	KHAB	
COc1ccc(-n2c(S[C@@H](C)C(=O)N3CCOCC3)nc3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)cc1	1308164	MTFUZGSDBGEXTF-JXFKEZNVSA-N	529.684	3.893	0	40	KHAB	
COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)Cc2nnnn2CCc2ccccc2)cc1	1373229	PGJNKAJCKNFYLO-UHFFFAOYSA-N	510.598	3.977	0	40	KHAB	
CCOC(=O)c1ccc(N)[n+]([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1	4896413	UBFZRZOQVPUXPK-ZJRZZCDQSA-O	611.627	3.939	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)cc2)n1	6156054	RXHIYRLFLHJSPB-ROUUACIJSA-N	543.671	3.505	0	40	KHAB	
Cc1ccc(C)c(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)c1	6195610	SLQPKNPPUIOJMJ-XMMPIXPASA-N	501.591	3.943	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N	6462224	PACXGDIFUZDBKA-IBGZPJMESA-N	515.661	3.583	0	40	KHAB	
CC[C@@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1ccccc1C(F)(F)F	6631852	NHFBYLOSJKQSFZ-FPOVZHCZSA-N	530.551	3.774	0	40	KHAB	
CC(=O)OC[C@@H]1O[C@@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8417133	LSCPZPAGQREMNA-NJJZJZCISA-N	630.697	3.617	0	40	KHAB	
CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)sc2cc(C)ccc21	9809372	UXASWFYSQDZUJF-AJYIMBPMSA-N	515.657	3.736	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1F)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21	12483303	LOJVTEBVPSFUQV-RBISFHTESA-N	515.589	3.678	0	40	KHAB	
O=C(NC1CCCCC1)[C@@H](c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	12707993	DVVRWXCVDUMGPJ-HHHXNRCGSA-N	515.570	3.972	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12	16026068	UXHFXBHPLBSSST-ZRRKCSAHSA-N	506.606	3.892	0	40	KHAB	biogenic
COc1ccc(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(=O)(=O)c2ccccc2)cc1OC	22429027	QWBBYTIPLRVOCV-UHFFFAOYSA-N	509.584	3.665	0	40	KHAB	
O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)cc1	31937976	NJZPTUYWDYIUBD-UHFFFAOYSA-N	514.626	3.856	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2cc(C)cc(C)c2)cc1OC	38145961	CAYQIYUOKHCZEQ-QDPGVEIFSA-N	549.624	3.713	0	40	KHAB	
COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)N2CCOCC2)cc1	38152214	RHZUUBXOYXYENX-RUZDIDTESA-N	530.046	3.953	0	40	KHAB	
CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(OC)cc(OC)c3)[nH]c2=O)cc1	46016370	RXAMCAVZIGWSCK-UHFFFAOYSA-N	517.629	3.693	0	40	KHAB	
O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2c(sc(=O)n2-c2ccccc2)[C@H]1c1ccccc1	100872221	ZQDILCLXKJGWQQ-BEMCLMAOSA-N	532.643	3.847	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)s2)cc1	100917765	OYENVVSRLZZFPB-INIZCTEOSA-N	524.628	3.527	0	40	KHAB	
COc1ccc(CCNC(=O)CCCn2c(SCC(=O)NCc3ccccc3)nc3cc4c(cc3c2=O)OCO4)cc1OC	102755675	GFDLHTQSQKXOOR-UHFFFAOYSA-N	618.712	3.690	0	40	KHAB	
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	103096885	MQMCNSGWHNSJFF-UHFFFAOYSA-N	576.624	3.547	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(I)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	164854333	PNWGRCBOVWYPAP-BXBHGGAKSA-N	629.270	3.767	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1	222402306	FFCKTIHJJYMOAK-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CCCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222785639	YEEHMVDBCFGZAF-HXUWFJFHSA-N	508.084	3.825	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	222802744	ZPQFWNGLDHOOID-IBGZPJMESA-N	621.497	3.658	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](Cc2ccccc2)C(=O)NC[C@H]2CCCO2)cc1	223235340	XJWDAHVRPQIXOQ-BVRKHOPBSA-N	607.773	3.861	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1	223384310	ZCOPZMKUEKTHOO-HKBQPEDESA-N	627.207	3.789	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	223532845	GUAIYEDHCNOKJK-FQEVSTJZSA-N	508.084	3.791	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223751328	GNVDHBWMIIHHSD-NRFANRHFSA-N	515.676	3.718	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	223889353	MBIUQDZSKTUHMA-LJQANCHMSA-N	521.630	3.987	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223983623	WULDOPWKXNMNLO-XMMPIXPASA-N	547.718	3.974	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224172182	AHXJCSCDFQVCRR-DEOSSOPVSA-N	529.703	3.944	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	224661643	FFVJTHZYAUHAQF-SFHVURJKSA-N	550.077	3.701	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC	225134775	RIPIPVPOGNRFGM-IBGZPJMESA-N	566.120	3.989	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225685676	DEVGBSNFLCODMR-INIZCTEOSA-N	516.010	3.574	0	40	KHAB	
COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccccc3)n2)cc1	225753083	LLOOEIZVGBCCCL-UHFFFAOYSA-N	522.608	3.991	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(C)c(C)c3)Oc3cc(C)ccc32)cc1	260854630	ZZKRUZJAXXHDFO-AREMUKBSSA-N	510.612	3.772	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	260865936	AJEUZHREGQHQKS-MOPGFXCFSA-N	538.508	3.590	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260923716	UJVFPTLPSCJBTM-YADHBBJMSA-N	517.692	3.964	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	261019295	VWFDUGCJTNLCMG-XUZZJYLKSA-N	501.693	3.780	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1	408584696	TXRWPLGPVIFPKA-UHFFFAOYSA-N	504.605	3.700	0	40	KHAB	
CC(C)[C@@H](C(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408675179	AIBPMWWUZQDAFS-XDQNADNFSA-N	511.800	3.640	0	40	KHAB	
Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1	408694921	JXESJRQDKFTPAK-UHFFFAOYSA-N	533.716	3.740	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1	408711024	NBIPLMZJPPEAKZ-UHFFFAOYSA-N	544.457	3.806	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC	408827930	VKTSGYBIBWNXHE-AOLPSBPOSA-N	629.529	3.820	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Br)cc3)S(C)(=O)=O)cc2)cc1	408926121	OXAYEFIQNANBLB-UHFFFAOYSA-N	568.471	3.663	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nnnn4-c4ccccc4)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	408990563	KYBYDLJFDKKLIC-VFHYMGCCSA-N	660.734	3.544	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1	409162007	BTWWZOQDQFKASK-SQRDCTCHSA-N	685.824	3.904	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1	409167778	JPQRZBAFMOTVOX-WTTXYTDZSA-N	653.757	3.572	0	40	KHAB	
COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1	409348625	NXDVEZVIMIBRTJ-YVLHZVERSA-N	505.346	3.676	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(O[C@H](C)C(=O)O)c(Br)c3)C2=O)o1	409402981	XZPXOWPZVSJJIN-UGHKADQRSA-N	572.162	3.536	0	40	KHAB	
COc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)c(C)c3)C2)ccc1OCCCn1ccnc1C	585282186	YZBNRBLTRGMPHS-WJOKGBTCSA-N	550.700	3.760	0	40	KHAB	
CCn1cc(C(=O)N2CCCCOc3ccc(Cl)cc3C(=O)N(C)[C@@H](C)C(=O)N(C)CCCC2)cn1	643559133	NNFXOJXXQKZKCN-IBGZPJMESA-N	518.058	3.571	0	40	KHAB	
COc1ccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)Cc2nnnn2CCc2ccccc2)cc1OC	1374003	OBSADHMSMQKAQH-UHFFFAOYSA-N	582.661	3.791	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OCC)cc1	2120510	YPVLMBMLALLECW-RWTNITNYSA-N	587.492	3.977	0	40	KHAB	
O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)OCC(=O)c1cc(Cl)ccc1Cl	3433685	FNJNGPSJZVQNPD-UHFFFAOYSA-N	500.278	3.987	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1	6973685	LLPXZPWGLLGIKM-QHCPKHFHSA-N	533.585	3.676	0	40	KHAB	
COc1cccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1OCC(=O)Nc1ccc(C)cc1	8396103	KHAAIOMZYHADQJ-HZHRSRAPSA-N	528.565	3.861	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1	12711437	OOZZSCIWVZUKSA-QFIPXVFZSA-N	509.632	3.692	0	40	KHAB	
C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C2CCCC2)cc1	13497023	IESVOILYQKMGQZ-HXUWFJFHSA-N	519.689	3.822	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	13670233	MXKDCDNINPOCOJ-UHFFFAOYSA-N	516.547	3.854	0	40	KHAB	
Cc1cc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2cc1C	20079836	UMXVFXDWLFZXQD-RBJSKKJNSA-N	527.673	3.839	0	40	KHAB	
COc1ccc(CCN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)Cc2nnnn2C[C@H]2CCCO2)cc1OC	20081740	OCEKGYXEIBCIDI-HSZRJFAPSA-N	532.645	3.573	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)c1	22281717	GLHXRRCHQRWYPC-HXUWFJFHSA-N	500.642	3.780	0	40	KHAB	
O=C(CN1C(=O)/C(=c2\sc3nc4ccccc4n3c2=O)c2ccccc21)Nc1cccc(Br)c1	51075650	NTKPYALRPNUPRU-DQRAZIAOSA-N	531.391	3.575	0	40	KHAB	
Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)c1	59851841	ZGWXARQDLLLPAK-UHFFFAOYSA-N	571.721	3.974	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59851928	PEGZTWSUABJPFI-UHFFFAOYSA-N	597.637	3.986	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)cc1	100335339	CSOQIUXIPHBBIF-VIZCGCQYSA-N	541.652	3.856	0	40	KHAB	
O=C(COC(=O)c1ccc(N2C(=O)C[C@@H](SC(=S)N3CCCCC3)C2=O)cc1)c1ccc2c(c1)OCO2	113562770	FHUMXZSXFPOAGV-JOCHJYFZSA-N	540.619	3.591	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	222834834	JZUPRFPPVIDHBP-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223258437	GVTXXVCKVCUVIQ-FQEVSTJZSA-N	514.475	3.930	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223287546	MXMHWTIPIBXCAD-JOCHJYFZSA-N	517.692	3.800	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223529093	VBFRXMMSWLXRAX-QFIPXVFZSA-N	523.655	3.585	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	223554905	ZSXJMCCLSFNWRW-OAQYLSRUSA-N	511.619	3.883	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223599551	XXRNIQPNRXKSST-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223764302	DWXMAYVKDRYTAB-QFIPXVFZSA-N	554.109	3.847	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223851026	UNZPPMLSZJOBGR-MRXNPFEDSA-N	530.474	3.630	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223950249	YSYURUCPXRMUMP-INIZCTEOSA-N	558.484	3.822	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224991223	LGZXJYPKRHGDHK-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225199079	PHVHVWCLGZKREI-VWLOTQADSA-N	533.666	3.857	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccc(C)cc2)cc1Br	225246069	UQYYBPRJPUJDAQ-LJQANCHMSA-N	561.454	3.918	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225277999	XXOGXPGRZKCCOM-XMMPIXPASA-N	521.655	3.714	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225362786	JYYGNYRWIBEHHI-RUZDIDTESA-N	559.729	3.769	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225609244	OBLUJBVMXVLWDH-AREMUKBSSA-N	556.084	3.695	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)cc1	227138750	VJLWTZFOBHJEEQ-VEGNAKSZSA-N	543.664	3.866	0	40	KHAB	
Cc1cc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)ccc1Br	260764492	UFOOUPMCZGRFAZ-QGZVFWFLSA-N	542.471	3.605	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260766480	HCUHIUJUINRZPV-OAQYLSRUSA-N	515.676	3.636	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC)c2ccc(C)cc2)cc1	260853859	AYTHXLDBPNOSHA-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	261026237	WMROYMCMIYHUAP-NLFFAJNJSA-N	517.692	3.746	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	261098201	VLCZCVBNKHUXRP-ROUUACIJSA-N	554.507	3.556	0	40	KHAB	
O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408714250	MDVCIUQFPBUHGZ-UHFFFAOYSA-N	554.496	3.608	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)s3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408937002	GMDFFKLXYKYWES-IDGGIGOKSA-N	539.860	3.894	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1Br	408938002	RKJVWWSOFYIEOU-ZFWDJNJRSA-N	645.528	3.520	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408982216	CSOXRCOAYMYVAO-VVOOWDFBSA-N	603.491	3.682	0	40	KHAB	
CC1=NN(c2ccccc2)C(=O)[C@H]1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)Nc1ccccc1)=C(C)N=2	409022689	PJQRZZKIKNNBAE-JAEKAEENSA-N	547.640	3.865	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409042806	CTRVOCMNAPPZKD-AXADVEHHSA-N	757.397	3.822	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409081436	OEXXMWLDVNRECN-XOBACGFXSA-N	603.491	3.595	0	40	KHAB	
Cc1cc(Br)c(NC(=O)CSc2nnc(CNC(=O)Cc3ccccc3)n2C)cc1C	409153965	JJXPUSOLWRHQPI-UHFFFAOYSA-N	502.438	3.784	0	40	KHAB	
COc1ccc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n21	409155708	MJGRPSBTLXGITF-XLPYNYLBSA-N	649.169	3.662	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(Br)c(Br)c1O	409201562	MMHUDYVPYHBZMI-NTUHNPAUSA-N	557.170	3.986	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)C1=O	409229007	IIXMYUFEGFFLFC-FYJGNVAPSA-N	505.502	3.953	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C1=O)Nc1ccccc1F	409370074	KLHMQQUZYSKULJ-NDENLUEZSA-N	578.416	3.501	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)c1OCC(=O)OC(C)C	409398754	GISLDUCMAXYIMG-MFOYZWKCSA-N	565.373	3.651	0	40	KHAB	
COCC(=O)N1CCN(Cc2ccc(OCCN(C(C)C)C(C)C)cc2)C[C@](O)(COc2ccc(F)c(F)c2)C1	585274840	PDVPZJHFQWJTMK-SSEXGKCCSA-N	563.686	3.563	0	40	KHAB	
COc1cc(N(C(=O)c2ccccn2)[C@H](C(=O)NCc2ccc(F)cc2)c2cccs2)ccc1-n1cnnn1	1353880	FPNQEKWLTCRXGM-VWLOTQADSA-N	543.584	3.971	0	40	KHAB	
COc1cc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2cc1OC	6239491	FFKATKBWXIOCFD-LXFBAYGMSA-N	544.656	3.755	0	40	KHAB	
CCn1c(SCC(=O)N2CCC(C)CC2)nnc1-c1ccc(S(=O)(=O)N2CCCCCC2)cc1	6878260	XHRHJQSWHFOEMJ-UHFFFAOYSA-N	505.710	3.880	0	40	KHAB	
Cc1cc(Br)cc(Br)c1OCC(=O)NC(=S)Nc1ccccc1C(N)=O	12498966	KJOQQWSOSZOGDO-UHFFFAOYSA-N	501.200	3.511	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1	12702655	IVPHBXYAMLGHCE-VWLOTQADSA-N	518.549	3.920	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1	13138971	IASQKDQDKHHPSN-UHFFFAOYSA-N	525.668	3.982	0	40	KHAB	
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)OC)c(Br)c2)C1=O	13880903	CKMTXEBKLORNMA-VAENJDROSA-N	506.758	3.642	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)S(C)(=O)=O	19855866	ZIOJAHXBMGEGJP-UHFFFAOYSA-N	514.069	3.618	0	40	KHAB	
CC(C)(C)c1ccc(C(=O)Nc2nc3c(s2)C[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]3CC(=O)NCCN2CCOCC2)cc1	35973863	PQGBGJSAIMCWJR-RPPYQJPISA-N	612.837	3.947	0	40	KHAB	biogenic,in-vitro
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)cc1C	59924375	FIKNLKCCKWXFBY-HSZRJFAPSA-N	550.058	3.923	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCCc1ccc(OC)c(OC)c1	70706932	AROXQSYUOSPXAV-IEYXVUCYSA-N	539.698	3.942	0	40	KHAB	biogenic
CCOc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)Nc2cc(C)ccc2C)cc1	97985194	UNFJBIQBXOZQJZ-UHFFFAOYSA-N	664.810	3.965	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	111461816	KIRLXASWWCEUDY-HMEHKCSNSA-N	591.867	3.952	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2cc(Cl)ccc2OC)cc1OC	113632392	ZTUMUMNVXVYHAB-UHFFFAOYSA-N	554.109	3.799	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(OCC)cc4)CC3)cc2)CC1	222576777	SOLIFUAZWYKBRR-UHFFFAOYSA-N	500.617	3.719	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3cc(OC)c(OC)c(OC)c3)C2)cc1Cl	222603540	VZGXBYOPQJEVQN-GOSISDBHSA-N	541.066	3.824	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222654700	OTEHIQRVHOZMAU-ZDUSSCGKSA-N	551.290	3.685	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223486025	IAISPDAUBNROOX-GOSISDBHSA-N	543.608	3.814	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223793905	TTZCLHHGCOWTPT-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223947385	RHXMMWDIRHLGJC-GOSISDBHSA-N	538.508	3.721	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2ccc(F)cc2)cc1	224556612	VXIYTGZTBSHDRI-UHFFFAOYSA-N	541.645	3.568	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224722097	QWWNWDAKAGTLMS-OAHLLOKOSA-N	562.889	3.950	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224920099	FVDHJHZYXNRTOD-XMMPIXPASA-N	517.692	3.658	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(OC)cc4)c4cc(C)ccc4O3)ccc21	225110197	MGWWQSALXLJVAM-QHCPKHFHSA-N	539.635	3.995	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225203783	VLPHLPOHQAICLQ-HSZRJFAPSA-N	533.666	3.857	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225315453	WBBIHBBMHGHMJY-SANMLTNESA-N	544.718	3.564	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225477694	SSRAHZHNMPONCV-NFBKMPQASA-N	531.675	3.684	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	225586563	PAGRWNLPVTVGDD-SFHVURJKSA-N	542.073	3.976	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225658714	KDHZXXPTEOXMTR-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)cc2)cc1	226083601	IHIURTVPRUULJI-UHFFFAOYSA-N	504.568	3.872	0	40	KHAB	
CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CCN2CCCC2=O)CC[C@@H]1Oc1cccc(Cl)c1	257286210	PKSRBESDLYLRJN-DHLKQENFSA-N	512.050	3.997	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)Cc1ccccc1	260725347	UWFGKXZEKOEENR-XRKRLSELSA-N	549.693	3.514	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260776960	YIPXTJIHDLDJPI-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	260969430	METOZKGRVBUEJK-MBSDFSHPSA-N	524.083	3.837	0	40	KHAB	
COC(=O)c1c(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)sc2c1CCN(C)C2	408619472	MRBQRHQYOWIGMM-UHFFFAOYSA-N	513.641	3.741	0	40	KHAB	
CC(C)OC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccco4)cc3)CC2=O)cc1	408637699	NDNWWSGZVBXXPO-FQEVSTJZSA-N	519.506	3.843	0	40	KHAB	
COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)cc1	408672378	WFMLDGYCCSZDEV-AWEZNQCLSA-N	523.767	3.732	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)cc(C)c1Br	408678076	BHOPXGNAJODHAC-QGZVFWFLSA-N	515.360	3.636	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c2)cc1	408690005	SZEJHAJOCGBZAE-NLSFWIRASA-N	506.555	3.975	0	40	KHAB	
C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(I)cc2)n1C	409144190	DSQIIQFXBYFJMJ-ZDUSSCGKSA-N	521.384	3.642	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)N5CCCC5)c(OC)c4)c(=O)n32)c(OC)c1	409150820	DWWYPTQRVXDCBX-SLZKQOKCSA-N	668.772	3.901	0	40	KHAB	
O=C(CN1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)Nc1ccc(Cl)cc1	1615126818	NGOZUIMWCYBASZ-WIRXVTQYSA-N	579.141	3.960	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)Cc1nnnn1Cc1ccccc1)OCCO3	1373841	JKUYMEKTWLGNTL-UHFFFAOYSA-N	512.545	3.676	0	40	KHAB	
COC(=O)c1ccc([C@@H]2NC(=S)N(c3ccc(F)c(Cl)c3)C(C)=C2C(=O)N2CCOCC2)cc1	3415846	GUQOSJOVKGUPNO-NRFANRHFSA-N	503.983	3.834	0	40	KHAB	
CC(C)(C)c1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1	9591553	IQKZMEMNBQKDCD-QGZVFWFLSA-N	501.377	3.666	0	40	KHAB	
O=C(c1ccc(OC(F)F)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1	13133801	ZEOKBCYQBIEJBD-UHFFFAOYSA-N	509.756	3.851	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1	59924380	OJZMBIJNKDINTE-UHFFFAOYSA-N	555.613	3.635	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	60016290	GBTNRUWKUZGVQB-UHFFFAOYSA-N	545.683	3.833	0	40	KHAB	
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)OC(C)(C)C	77311420	DULPGOBBMHLTOG-OPXMRZJTSA-N	554.684	3.841	0	40	KHAB	in-vitro
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccc(COc4cc(C)c(Cl)cc4C(C)C)o3)[C@@H]2SC1	97966056	KJTYHADBPJJJNZ-OFVILXPXSA-N	563.028	3.859	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1	103016872	QEBRBVYOYFCOJI-UHFFFAOYSA-N	591.683	3.922	0	40	KHAB	
COC(=O)c1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1C	112247637	JPAWOTUUJJSBDO-UHFFFAOYSA-N	558.609	3.650	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223690812	QTJLTBBGJQOWMO-DEOSSOPVSA-N	517.692	3.616	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	223791671	VQGYRNQJKWNWPP-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223804184	IELPVEXFDVYIOE-JOCHJYFZSA-N	554.109	3.847	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223884004	DNCPLCDUFRJUJC-QGZVFWFLSA-N	513.582	3.594	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223904107	GJBFMENFMVPHPF-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224017339	JLHALSGUIJOCBJ-DEOSSOPVSA-N	561.701	3.694	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224308634	IJMVSVZNWRABHN-XMMPIXPASA-N	535.110	3.819	0	40	KHAB	
CCCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(C)ccc3O2)s1	224668592	FGXZRFLCEVNSOJ-LJQANCHMSA-N	520.658	3.952	0	40	KHAB	
O=C(NCc1cccc(CN2CCOCC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1	224725568	VUZGEJPMPNAHMJ-UHFFFAOYSA-N	506.068	3.667	0	40	KHAB	
CCc1ccccc1N(CC(=O)Nc1nnc(SCC(=O)OC)s1)S(=O)(=O)c1ccc(C)cc1	224871965	LXYQADDULRTSMY-UHFFFAOYSA-N	520.658	3.508	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224905509	OIFNSBCCGGEMEG-RUZDIDTESA-N	517.692	3.676	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224939939	XXUWDUXJPUGJHP-MRXNPFEDSA-N	540.469	3.862	0	40	KHAB	
COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)ccc1NS(C)(=O)=O	225416486	RFORSHFIJULSHO-DNQXCXABSA-N	520.640	3.825	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	225558581	WCBQVCMFXZCSAZ-AREMUKBSSA-N	521.683	3.764	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1	226047092	HNBFZDQXOJTULD-UHFFFAOYSA-N	505.040	3.916	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)NC4CCCCC4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NCc2ccccc2)cc1	231620013	SSUAGWZIDSHRDB-PMKHPTTNSA-N	557.691	3.544	0	40	KHAB	
CC(C)Cc1cc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)n(C)n1	257242708	IDTPCEJVBNXFKK-CYFREDJKSA-N	547.494	3.540	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C(=O)NCC(C)C)c2ccccc2)cc1	260722445	OVKAETWOCPIYAS-LJAQVGFWSA-N	551.709	3.999	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2	260758358	DESRVVIPWDWYHH-JOCHJYFZSA-N	557.713	3.789	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260825659	ZQZNLLKIHDQBFM-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)N(C)C)c1	260986016	OYDBKCSRLXCADH-JOCHJYFZSA-N	516.708	3.557	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc(C)ccc2OC)CC1	408559576	WDOAVWDCGCMHEG-UHFFFAOYSA-N	509.024	3.654	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1	408695785	ZISWPUMOVDLZRU-UHFFFAOYSA-N	549.621	3.946	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408770074	SJLKQJLMQYSCTG-LIHBCPLWSA-N	623.909	3.946	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408872012	JBMOPOQLIPDYGP-OLROSQPISA-N	532.405	3.825	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)cc(OC)c4OC)c(=O)n32)cc1OCC	408941919	KSDHWQHTFXINOR-PKGQOAHCSA-N	603.491	3.595	0	40	KHAB	
CC[C@H](C)Oc1ccc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1Cl	409012806	KYPQYKVOOODCJC-WPGBELRESA-N	512.994	3.885	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\[C@H]4C(=O)N(c5ccccc5)N=C4C)c(=O)n32)cc1	409024812	XDKYNYCSFMZLDP-NYBMMAGXSA-N	558.660	3.576	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c(Br)c3Br)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035928	KOHJGKPSBAJFSB-OMWANQMDSA-N	740.423	3.988	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409095658	INCZPEFRIGUOST-QFVBLGFASA-N	524.042	3.544	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(I)c1OC	409245663	XGPKJPXOQMZCDR-WOJGMQOQSA-N	549.365	3.792	0	40	KHAB	
CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409386464	FLCRGBSSZVEWCF-ULWNEYHBSA-N	545.661	3.712	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCCCCOc3ccccc3C(=O)N2)cc1	1615162040	ZDQVHEXZMUIFBO-AFEGWXKPSA-N	713.876	3.828	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@H]1c1cccc(OC)c1	2049635	GENPOTOBTTXZJG-FGSNJIQSSA-N	542.613	3.658	0	40	KHAB	
COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@H]1c1ccc(Cl)cc1	2255808	SJIYAXVFKONFAG-JOCHJYFZSA-N	510.974	3.938	0	40	KHAB	
COc1ccc(CNC(=O)C[C@@H]2N=C3c4ccccc4N=C(SCC(=O)Nc4cccc(OC)c4)N3C2=O)cc1	2968408	OEFQNGTYGKVVIP-DEOSSOPVSA-N	557.632	3.741	0	40	KHAB	
O=C(CCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2cc3c(cc2c1=O)OCO3)NCc1ccc2c(c1)OCO2	2975648	SQALRDHKXHHYRE-UHFFFAOYSA-N	592.605	3.820	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)sc2c1CCN(C)C2	3006914	SYFPWBKJRVWVBC-INIZCTEOSA-N	505.662	3.728	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1	3192305	KVBJSKSJFPOGEZ-JOCHJYFZSA-N	541.676	3.763	0	40	KHAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1O	6074416	MGSGVCBSGCXSNB-AREMUKBSSA-N	531.569	3.563	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2OC)cc1	6601561	BADUJGLOAKNGJF-XMMPIXPASA-N	551.669	3.987	0	40	KHAB	
CCN(C(=O)COC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2-c1ccccc1)[C@H]1CCS(=O)(=O)C1	8685473	DXBIDAVDWAYEAX-QFIPXVFZSA-N	532.622	3.588	0	40	KHAB	
CN1CCN(c2ccc(NC(=S)NC(=O)c3cccc(I)c3)cc2Cl)CC1	8898170	AEQWAAFBSSKUPK-UHFFFAOYSA-N	514.820	3.823	0	40	KHAB	
COC(=O)/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)cc1)C1=C(N=2)/C(=C/c2ccc(OC)cc2)CCC1	9192400	BRAGDTPDFONICZ-XCJSEXNGSA-N	502.592	3.625	0	40	KHAB	
CC(C)Cn1c(SCC(=O)NC2CCCCCC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	12538679	GWHVJMCIJUCMLX-UHFFFAOYSA-N	535.736	3.553	0	40	KHAB	
CC(C)(C)NC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	13680674	XRNWGKBZKZYMOK-XMMPIXPASA-N	507.612	3.951	0	40	KHAB	
CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	22914733	CMNNHTKQYWQTPY-KUYHAWHLSA-N	519.686	3.646	0	40	KHAB	
Cc1cccc2nc(CSC3=Nc4ccccc4C4=N[C@@H](CCC(=O)NCc5ccco5)C(=O)N34)cc(=O)n12	33356267	WMMFFBIGUDAYSW-QFIPXVFZSA-N	540.605	3.584	0	40	KHAB	
Cc1ccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5cc(C)c(C)cc5C)CC4)nc3s2)cc1	41077514	QIUSKADMDXVBTG-UHFFFAOYSA-N	523.684	3.558	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(F)cc3)c2=O)=N1	58840513	NZUWQCVWEYRWFB-YMSBRDKKSA-N	510.587	3.735	0	40	KHAB	
COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)S(C)(=O)=O	59886350	KLQXQXCDZVNKQN-UHFFFAOYSA-N	524.020	3.554	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](CC(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712201	OZLXOQNGWOTNQH-DXHIYDNGSA-N	548.599	3.692	0	40	KHAB	biogenic
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1OC	100277577	LCKZJFFZZUOIJH-SKCUWOTOSA-N	609.083	3.977	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2snc(C(N)=O)c2N)cc1	100289653	RGERZAGPAXWGAR-XMMPIXPASA-N	549.653	3.694	0	40	KHAB	
COc1cc(CCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc(OC)c1OC	103107871	LPWMJCCLRFHHJP-UHFFFAOYSA-N	555.049	3.655	0	40	KHAB	
O=S(=O)(NCCN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1cc(Cl)ccc1Cl	108786465	JYQDDNGNIWSXLZ-UHFFFAOYSA-N	547.313	3.585	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	216226612	KOVASHGRUZEZAG-UHFFFAOYSA-N	649.492	3.716	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222463551	INULCRFLTVPLPY-VWLOTQADSA-N	558.100	3.809	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3nc(-c4ccccc4)n[nH]3)cc2)cc1	222704538	GIFAWGYRGRTDKA-UHFFFAOYSA-N	553.666	3.959	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222817139	YMFALRVNFMJOJE-MRXNPFEDSA-N	514.475	3.946	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222864851	ABRKIIVNMGJBBF-SANMLTNESA-N	602.551	3.918	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222892706	VGPHGZPVJLPGQK-HSZRJFAPSA-N	533.691	3.582	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)NCc2nc(-c3ccccc3Cl)no2)s1)c1ccc(Cl)cc1	222915989	UEFNKLGJDUHAKU-UHFFFAOYSA-N	511.372	3.626	0	40	KHAB	
CCCNS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)ccc1OC	222921799	WRTDQNMYHXPZRP-UHFFFAOYSA-N	523.611	3.847	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222932001	BZRGMWCFVBGQKO-VWLOTQADSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	222949506	FMPKUZSCBGWPNH-NRFANRHFSA-N	571.671	3.900	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223279634	QIVDSGMKFSEEDS-SFHVURJKSA-N	527.609	3.984	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223287943	MZWUXJNHYFSVLC-SANMLTNESA-N	588.126	3.899	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223603895	YXQQVLKZIYYQHL-NRFANRHFSA-N	568.534	3.946	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223819308	IBJWWXLELPNKQE-MRXNPFEDSA-N	528.021	3.860	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223925975	SATADYSVQVUJEW-IBGZPJMESA-N	538.508	3.793	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224611870	ZPULLYOXIUQVMC-VWLOTQADSA-N	501.693	3.903	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224638296	BQAGJYFSUKLBSK-AREMUKBSSA-N	571.740	3.913	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1	224835358	RUWWPBCIOBLWBD-NDEPHWFRSA-N	550.725	3.773	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	225006493	PORDDPZRIJSYTN-VXKWHMMOSA-N	517.692	3.964	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	225480367	NSYZACTUCHMIGK-CYBMUJFWSA-N	551.290	3.685	0	40	KHAB	
CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccc(Cl)cc1	248214672	FTAZALCRYXXPFA-IRLPNBRMSA-N	519.044	3.672	0	40	KHAB	
Cc1nc(C)c(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)CC2)s1	257209312	BPWMFNBORJWOFD-UHFFFAOYSA-N	505.084	3.879	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260844607	CATCCCCTGTZUBG-MRXNPFEDSA-N	574.925	3.819	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	260921984	GRXFLHNHAQARIO-MOPGFXCFSA-N	524.083	3.837	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(I)c3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408726985	PCNXLOOIVIEKBA-KEBMYNNESA-N	685.334	3.888	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3cccc(Br)c3)c2=O)=N[C@@H]1c1ccc(OC)cc1	408730751	HPBHIBSXEXCCQJ-CNSVBDKNSA-N	513.413	3.678	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4cccc(C(=O)O)c4)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408827548	KHPDOWRKHKDQSZ-YRSDHNRQSA-N	598.633	3.804	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC	408989929	VQFUXAXFIPHCDY-KMYVYOQISA-N	628.703	3.895	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409037759	ZAPGRWNEHXJFLE-IGSWSUAKSA-N	510.587	3.733	0	40	KHAB	
COc1cc(C(=S)N2CCOCC2)cc(I)c1OCC(=O)Nc1cccc(C)c1C	409260281	NXMFUZWFXOUCFL-UHFFFAOYSA-N	540.423	3.942	0	40	KHAB	
COc1ccc(NC(SCC(=O)Nc2cccc(Cl)c2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409385704	JNVUPWRSUYLYCN-UHFFFAOYSA-N	502.980	3.703	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3nc[nH]n3)c(=O)cc1[C@@H](NC(C)=O)CC2	524729285	MJVYXEJQOFJOON-NRFANRHFSA-N	564.643	3.592	0	40	KHAB	biogenic
COc1ccc(CN(C)C[C@]2(O)CCN(Cc3ccc(OCCN4CCC(C)CC4)c(OC)c3)C2)cc1	585273138	PJQFRENCXPXFRO-SSEXGKCCSA-N	511.707	3.883	0	40	KHAB	
COc1ccccc1[C@H]1CN(C(=O)c2cc(C)nc(O)n2)C[C@@]12CN(C(C)C)C(=O)N2c1cccc(F)c1	643586952	MQVKBSXJHHTLKH-SKCUWOTOSA-N	519.577	3.967	0	40	KHAB	
Cc1nn(C)cc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1	922708	SRBMMQWFCVYPDT-AREMUKBSSA-N	503.582	3.836	0	40	KHAB	
CC(=O)Oc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	2173906	ROJWTSCJXDYKFN-VZIOXZNFSA-N	510.999	3.766	0	40	KHAB	
CCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3CC(=O)Nc2ccc(OCC)cc2)C1	2687435	CZNGSADBYUUHCB-UHFFFAOYSA-N	548.621	3.766	0	40	KHAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(C)(=O)=O)ccc21	8683976	LCADPBIUWURBPW-DQSJHHFOSA-N	585.729	3.635	0	40	KHAB	
O=C(CN1C[C@@H](c2ccccc2)NC1=S)N(C1CC1)C1(C(=O)Nc2ccc(N3CCOCC3)cc2)CCSCC1	8695960	JBYZIZCSRLCUJN-SANMLTNESA-N	579.792	3.650	0	40	KHAB	
CCc1ccccc1NC(=O)Cn1c(=O)n(CCC(=O)NCc2ccccc2Cl)c(=O)c2sccc21	9971085	YVAQYDJOSJCXCO-UHFFFAOYSA-N	525.030	3.786	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1cccs1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21	12482885	GZRVYGQTNMZHCI-RLWLMLJZSA-N	503.628	3.601	0	40	KHAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OC)=C(C)N=3)cc1OC	16692834	TZSJBXMKYCXPFR-GJFKPFFXSA-N	506.624	3.939	0	40	KHAB	
COc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)C2=O)cc1OC	97980323	OKNIQRSXDPRIOA-HAHDFKILSA-N	594.111	3.998	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1ccccc1	100220655	UXFQPUGYLOFOET-DGKKPVBHSA-N	547.416	3.569	0	40	KHAB	
Cn1c([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)nc2ccccc21	100338117	XSNJSNLPDCQKGW-DWACAAAGSA-N	555.614	3.522	0	40	KHAB	
O=C(CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1	100380490	OCXFICUBUMUNHW-UHFFFAOYSA-N	585.704	3.810	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccc(Cl)cc2)C(=O)CNC(=O)c2ccco2)cc1OC	100412975	KVHJWWWXHPZJCV-LXFBAYGMSA-N	584.069	3.788	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc4c(c2)OCO4)CC3)cc1	103081699	QJOWPKYVSNNAEI-AQTBWJFISA-N	557.584	3.893	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccccc1OC(C)C	103518449	ORXRACXOJPKMOT-WLGHQHAYSA-N	522.623	3.603	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(Br)o3)c2=O)=N1	103827563	MILMEVDYEMREHK-QUYTYNJFSA-N	561.454	3.951	0	40	KHAB	
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@H]1[C@]1([C@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)N(c2ccccc2)N=C1C	221965657	GITWQMAQKZXVPJ-YIIWZEITSA-N	598.641	3.720	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222533703	SQAFZSBYJXVXLZ-NDEPHWFRSA-N	547.652	3.986	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)c2ccccc2O1	222811248	KSHSFGDAHTXFCN-RUZDIDTESA-N	524.595	3.759	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222855889	KLBNWJWBIUSOGR-VWLOTQADSA-N	577.625	3.866	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222880140	RIIUIWCTRRTVHJ-NDEPHWFRSA-N	567.708	3.636	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222885267	HCCCYXCOYFCJKK-NDEPHWFRSA-N	549.693	3.803	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222941301	HHGGBEPTFODYSI-RUZDIDTESA-N	517.692	3.616	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	222973376	WYMYAEKZGBGFIS-RUZDIDTESA-N	511.619	3.883	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223342461	JTSZMZGUAQTTGG-FQEVSTJZSA-N	514.475	3.930	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223423869	AAPDVGJDHIUION-JOCHJYFZSA-N	505.656	3.931	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223571422	WCKJWIFAUAHPNH-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223794193	IYRGERWASRYCQB-INIZCTEOSA-N	544.899	3.812	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224410133	VHWCSICJCNLAKJ-FQEVSTJZSA-N	560.500	3.720	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224550857	AOHQXYQJFCIJGO-HSZRJFAPSA-N	505.656	3.952	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224615247	DDGIUTRLZLJLSW-RUZDIDTESA-N	513.704	3.978	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224805333	ITQTXZYZGHBFDW-SFHVURJKSA-N	550.077	3.701	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCO2	225607762	JFAXAQLQSXWXJL-INIZCTEOSA-N	558.484	3.820	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	225701731	PTHPURRPVNZHMX-IBGZPJMESA-N	552.535	3.967	0	40	KHAB	
C[C@H]1Cc2cc(Br)cc3c(=O)c(C(=O)NCCc4ccc(S(=O)(=O)N5CCCC5)cc4)cn1c23	226094271	ZEJMQQNXOSNBCZ-INIZCTEOSA-N	544.471	3.638	0	40	KHAB	
O=C(COc1cccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)c1)Nc1ccccc1C(F)(F)F	256055904	YQOYLCROSAGMCX-MOSHPQCFSA-N	523.496	3.797	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)cc2)cc1OC	260828813	DICQWSPMLQYPNZ-QGZVFWFLSA-N	512.584	3.791	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	260935260	ICGWXVGZTXICOT-URXFXBBRSA-N	517.692	3.800	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C	261019276	VVRBRYVUXDMXKN-GOSISDBHSA-N	538.508	3.856	0	40	KHAB	
COC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1	408584798	VHIZXEJHVLKJNM-UHFFFAOYSA-N	502.976	3.965	0	40	KHAB	
CCc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1	408711088	YEZAENPOSVKERH-UHFFFAOYSA-N	565.692	3.834	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408936194	FTMIVQVADVLOJS-LYFUXTGPSA-N	563.857	3.841	0	40	KHAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n21	408951359	NCUXGLKTOLBKTJ-VMOHIOPYSA-N	573.465	3.672	0	40	KHAB	
CCCCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	408991699	QYKHWVHIWDQKTR-FQEVSTJZSA-N	514.429	3.877	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1	408998157	IFNPGCFICIBRFC-OXIKZWMZSA-N	526.614	3.953	0	40	KHAB	
CCc1ccccc1NC(=O)[C@@H](OC(=O)c1cccc(OC)c1)[C@@H](OC(=O)c1cccc(OC)c1)C(=O)O	409374839	AJGONLJXKAXABG-BJKOFHAPSA-N	521.522	3.741	0	40	KHAB	
COc1ccc(CN2CCOC[C@](O)(COc3cc(F)cc(F)c3)C2)cc1OCCCn1ccnc1C	585287307	MJPQAZNQBCZYKI-MHZLTWQESA-N	517.573	3.590	0	40	KHAB	
CC(=O)N1CCCN(c2ncccn2)CCN(C(=O)c2cccc(OCCN3CCCC3)c2)Cc2ccccc21	643554441	IYRSBQYLQBPNHL-UHFFFAOYSA-N	542.684	3.857	0	40	KHAB	
Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)Cc2nnnn2Cc2ccc(F)cc2)cc1	1373900	MWZFTPKOWYITSL-UHFFFAOYSA-N	526.572	3.984	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4ccccc4OC)CC3)cc2c1	1382361	MCZXEBHXBWPKDR-MHZLTWQESA-N	525.613	3.639	0	40	KHAB	
CCOc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)[C@@H]3C(C)C)[nH]c2c1	1432416	GQYAABVEZZFRGZ-HSZRJFAPSA-N	502.662	3.877	0	40	KHAB	
Cc1ccc(-n2nc(C)c3c(C(=O)OCC(=O)N(C)[C@@H]4CCS(=O)(=O)C4)cc(-c4ccccc4)nc32)cc1	3418077	OHEDCFNZVFZNSX-JOCHJYFZSA-N	532.622	3.507	0	40	KHAB	
COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3cc(C)on3)n2)cc1OC	3655086	SLHLOLWJUOMYCD-UHFFFAOYSA-N	514.482	3.669	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)cc2)n1	6156055	RXHIYRLFLHJSPB-QZTJIDSGSA-N	543.671	3.505	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	6177947	QDANSGYBAPGTJM-DEOSSOPVSA-N	541.578	3.708	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3Cl)c(=O)n2[C@@H]1c1ccc(C)c(OC)c1	8452273	OYTQPLBIKILYHN-SEXPAEGTSA-N	543.041	3.786	0	40	KHAB	
CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC)c(I)c2)N3)C1	8722358	UNBXGGJGMQCVAQ-INIZCTEOSA-N	513.357	3.730	0	40	KHAB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)cc2)C1	9367587	FTYISXKCCRKKHE-GJZGRUSLSA-N	507.659	3.619	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1	12588865	FKJUTUIKYSSCCM-UHFFFAOYSA-N	507.481	3.502	0	40	KHAB	
COc1cc(OC)c(OC)cc1CNC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2OC)ccc1C	13109273	FBIKRQLFCWYTFI-UHFFFAOYSA-N	514.600	3.785	0	40	KHAB	
CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c(Br)c1	22527813	VEJZBKYTFKUDEC-UHFFFAOYSA-N	505.394	3.928	0	40	KHAB	
CCOC(=O)C[C@@H]1C(=O)[C@H](CC(=O)OCC)[C@H]2N[C@@H]1c1ccccc1OCCOCCOc1ccccc12	33821904	ATUVYQJPDSLKFI-OPQYHKBDSA-N	525.598	3.568	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)c1OC	38145902	HRLOWXBXCCEVIB-PBBNMVCDSA-N	571.634	3.721	0	40	KHAB	
CCOc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2OC)ccc1O	38145915	YRJZAQPHMXGOJT-ONOMSOESSA-N	559.623	3.614	0	40	KHAB	
COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2C1	95914371	NSIBODJHRJTEFG-UXKHSBLBSA-N	648.834	3.822	0	40	KHAB	biogenic,in-vitro
Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)cc1	100336899	VBKLDKWUECALCF-IADCTJSHSA-N	541.608	3.581	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1	100772879	LYMXNSRLLOTYJX-HMWDHGCWSA-N	517.667	3.661	0	40	KHAB	
CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccco2)cc1	102925637	PTRPXBLUBHVDNO-UHFFFAOYSA-N	558.642	3.698	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)sc2c1CC[C@@H](C)C2	103007041	WJKNDHDNLQRQTE-MRXNPFEDSA-N	584.558	3.757	0	40	KHAB	
COc1cc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc(OC)c1OC	222559908	BRJBYWNHBWGDPT-UHFFFAOYSA-N	512.628	3.925	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	222598521	OVLBGCAXINBACB-IBGZPJMESA-N	515.582	3.632	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222677356	ICDKKQSHURUGHK-RUZDIDTESA-N	605.530	3.587	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223083718	IWPVYJPGDFQBAU-VWLOTQADSA-N	553.681	3.761	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223089024	MWWIJGDXRDXUFN-FQEVSTJZSA-N	533.691	3.582	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223170800	SVPLPEVUJWUGQX-MGBGTMOVSA-N	650.817	3.631	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1ccncc1)c1ccccc1)Cc1ccccc1	223299059	SXBYWNBBEGZPBV-SSEXGKCCSA-N	556.688	3.930	0	40	KHAB	
COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1	223738256	JKUAKPQVUZPUBD-VXKWHMMOSA-N	509.540	3.664	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2cc(C)cc(C)c2)cc1	224285017	UJSBUKAORABRDB-UHFFFAOYSA-N	585.748	3.787	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	224982021	ILZNNUDCAAEHDL-QFIPXVFZSA-N	553.681	3.843	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225117561	ZTWQRUMVTHMSTI-JOCHJYFZSA-N	585.508	3.699	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225159651	VMNXYUIVSWEPMQ-RUZDIDTESA-N	517.692	3.883	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225373969	SIJXRJWNYZSJAO-OAQYLSRUSA-N	554.507	3.557	0	40	KHAB	
CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1	225475188	GWQICFKEUBBRAC-UHFFFAOYSA-N	519.421	3.558	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(SCc4ccccc4)s3)CC2)cc1	225503356	QQJXKCWFNNXTEX-UHFFFAOYSA-N	504.659	3.878	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225604402	RQOGRUPOMBLMMB-RUZDIDTESA-N	544.073	3.501	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225626870	KJXQBQVJDMLUII-RUZDIDTESA-N	544.073	3.501	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225638435	KYXJDGRTIDEWAW-HNNXBMFYSA-N	518.438	3.840	0	40	KHAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1	226043721	XUMMPWMHTHLIHO-UHFFFAOYSA-N	578.156	3.859	0	40	KHAB	
C[C@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2	245283931	PAYASKFREBQNNI-PLSAHGCFSA-N	554.738	3.708	0	40	KHAB	
CCc1ccc2c(c1)[C@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@H]31)C(=O)N2	247965140	XAGUWEUGOILZHF-QODLHPCFSA-N	547.615	3.856	0	40	KHAB	
COc1ccc(CN2CCO[C@@](COc3cccc(Cl)c3)(CC(N)=O)C2)cc1CN1CCCCC1	257223432	DXILQVFTPGEHPJ-MHZLTWQESA-N	502.055	3.860	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	260762290	PBZMZAKWKFOFJV-RUZDIDTESA-N	630.561	3.763	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	260860651	PDWVINXVDZQRHC-AREMUKBSSA-N	601.697	3.990	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	260864288	ACDBOTANXIUKTO-OALUTQOASA-N	524.083	3.755	0	40	KHAB	
O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1)NCCCN1CCOCC1	408620721	KWKWTOPAXZTGFX-UHFFFAOYSA-N	579.344	3.785	0	40	KHAB	
Cc1c(Br)ccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1C	408685203	QHHKAWYFGYGOOA-QPOHIBMRSA-N	505.409	3.603	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	408688333	QOXRTOFEODFDQQ-ZYNNUQKQSA-N	509.356	3.865	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408805985	DJTOTPYBXMOFEQ-WLJFKGHSSA-N	531.005	3.998	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)CC1	409004134	ASWSPNNLAGNHRH-UHFFFAOYSA-N	513.443	3.986	0	40	KHAB	
CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)cn(CC(=O)NC3CCCCC3)c12	409128586	PVWQIVZKAIBDEG-HAHDFKILSA-N	538.670	3.548	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)ccc1OCC(=O)O	409273256	JKVVGZYQLJQPBY-DJKKODMXSA-N	520.947	3.886	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(I)c1OC	409274544	PJHBUMNIKNOPGR-YBFXNURJSA-N	564.401	3.930	0	40	KHAB	
COc1ccc(CCCNC(=O)[C@@H]2CCC(=O)NC3(CCCCC3)C(=O)N[C@@H](C(C)C)COc3ccccc3C(=O)N2)cc1OC	643578777	QLRCAUSZKCBGDM-RRPNLBNLSA-N	636.790	3.684	0	40	KHAB	
O=C(O)CN(CCc1ccc(F)cc1)C(=O)[C@H]1[C@@H](O)[C@H](c2ccc(F)cc2)CN1C(=O)OCc1ccccc1	2037853981	TVTNYIPOVAZVFS-OIKPOIBNSA-N	538.547	3.586	0	40	KHAB	
Cc1cc(NC(=O)NC(=O)c2ccccc2NC(=O)[C@@H](C)N)ccc1Oc1ncc(Br)cn1	1633845	PLLJSVYLRCMYEJ-CYBMUJFWSA-N	513.352	3.587	0	40	KHAB	
CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)C)C3)cc1	3007183	AQEFXGLYVSYPCA-UHFFFAOYSA-N	506.694	3.677	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4OC)CC3)cc2c1	6134215	NFAVTVQTFQYZSY-GDLZYMKVSA-N	551.651	3.882	0	40	KHAB	
CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCc1ccc(OC)c(OC)c1	6193008	LZRQQCOKTWRBLU-UHFFFAOYSA-N	554.713	3.925	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)S(=O)(=O)c2cccc3nsnc23)cc1	6239761	RFJAHUJGTMEFEX-UHFFFAOYSA-N	550.618	3.704	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	8438615	YQHZLKNZCBODAO-VZIOXZNFSA-N	529.014	3.565	0	40	KHAB	
COc1cc([C@@H]2OCCn3c(-c4ccc(Cl)cc4Cl)c4c(=O)n(C)c(=O)n(C)c4c32)ccc1O	9048020	VPNAYRKXHRQODD-QFIPXVFZSA-N	502.354	3.846	0	40	KHAB	
COc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccc(C)o2)c1	12478552	DFVCOYTXWJMQLN-QHCPKHFHSA-N	506.563	3.841	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1Cc1ccccc1	15959836	BMRYSESXNCXYHH-JLMYGFKKSA-N	510.981	3.985	0	40	KHAB	biogenic
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccccc1OC	19817950	AXRSJOFRAYYSJT-KAYWLYCHSA-N	526.637	3.809	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)c1	22276714	DQFYYEYMNBFMKK-UHFFFAOYSA-N	500.573	3.863	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(N[C@@H](NC(=O)OC[C@@H]2CCCO2)C(Cl)(Cl)Cl)c1	26779969	JNJPDHZJXJKUFK-HOCLYGCPSA-N	502.848	3.731	0	40	KHAB	
C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12	35466056	FXPWZCUQBSEHTH-ALKVKYJPSA-N	529.630	3.905	0	40	KHAB	biogenic,in-vitro
CCn1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)Nc2ccccc2)=C(C)N=3)n1	36611967	BWUFGXQCUWGICQ-JDCXBEBJSA-N	504.015	3.744	0	40	KHAB	
COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)NCCN4CCOCC4)C(=O)N32)cc1	38140003	TYNNXAMDNHTMLY-JDXGNMNLSA-N	579.657	3.721	0	40	KHAB	biogenic
CSc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCC(C)C)c(=O)c3ccccc32)c1	45896452	ICXJPRVTQVLUDE-UHFFFAOYSA-N	510.660	3.856	0	40	KHAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)S(C)(=O)=O)c1	59888257	ZJZYTRQUSMKEHF-UHFFFAOYSA-N	538.047	3.863	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC	59929382	QXRHLOAVBALPCE-DEOSSOPVSA-N	544.073	3.596	0	40	KHAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)Oc2ccc(Cl)cc21	60028707	JEHFUCKYLGQTSR-OAQYLSRUSA-N	556.449	3.960	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1	100204898	YOYYBLMLLHKXMB-MGSPXPDISA-N	532.549	3.896	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)cc2)cc1OC	100626428	NQHVEKJRSNLPSS-RNWIMVQKSA-N	543.624	3.827	0	40	KHAB	
COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@@H]3C[C@H]([C@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@H]34)[C@H]12	101175373	MYARFUYQQBTIGY-IRFRATDASA-N	528.652	3.563	0	40	KHAB	
COCc1cccc(N2C(=O)C[C@H]([C@@H]3C=C(C)[C@H]4C(=O)N(c5cccc(COC)c5)C(=O)[C@@H]4C3)C2=O)c1	101406242	ZBWYVZCZEVKCGU-UCRVAIAZSA-N	502.567	3.631	0	40	KHAB	
CCc1c(C)sc2nc(-c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccc(OC)c(OC)c5)CC4)cc3)[nH]c(=O)c12	102913713	IJYFVKGGKWTKJI-UHFFFAOYSA-N	582.704	3.686	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1	103033396	FWNRFUUUQWBBSH-UHFFFAOYSA-N	543.667	3.947	0	40	KHAB	
COc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2C2CCCCC2)cc1OC	103068151	RURLVDVQNUOPMR-UHFFFAOYSA-N	531.660	3.846	0	40	KHAB	
O=C(CSc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)s1)Nc1ccc(N2CCOCC2)cc1	103073539	BDPXYGNMWHWVKF-UHFFFAOYSA-N	586.765	3.673	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)sc(C(C)=O)c1C	103094010	VQIKRIHQOKNCPS-OAQYLSRUSA-N	536.606	3.959	0	40	KHAB	
COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(-c4ccc(Br)cc4)o3)c(=O)n12	103257093	XGFRRPFMXUUNQU-NEYFHMTJSA-N	551.418	3.882	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cccc1OC	163738709	WYXFMDSGISAUBX-DUBROFONSA-N	625.021	3.945	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(=O)(=O)c4cccs4)cc3)cc2)n1	215931548	CPUWLOUKYFFARC-UHFFFAOYSA-N	543.652	3.725	0	40	KHAB	
COc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)S(C)(=O)=O	222863205	VBQJITMCTZTEBJ-UHFFFAOYSA-N	509.628	3.853	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	223525926	IBRZIBUNZSZALA-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	224014674	IQSZJOYEJXSVLD-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
Cc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224171071	HMPZLTRAQDMYDA-QFIPXVFZSA-N	545.702	3.502	0	40	KHAB	
O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224360238	CURPIDFINFIQIU-UHFFFAOYSA-N	592.139	3.905	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224652614	JWLMLAUVXNZQNY-KRWDZBQOSA-N	510.031	3.721	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224750552	QOUXHTOQSBMHRR-QHCPKHFHSA-N	505.656	3.788	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1	224991454	GFBDKJHODGILLM-UHFFFAOYSA-N	577.444	3.962	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225126389	OAZZTQGDSDLDSI-FGZHOGPDSA-N	517.692	3.882	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	225134514	HXEIJGLCWXJRIS-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225509209	NCPNZLAJPBJWNA-CJFMBICVSA-N	515.676	3.686	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)N(C)C)c1	225568262	VWPKIAWEZCFMFY-FQEVSTJZSA-N	523.099	3.512	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225738495	PHZUSSMDHXWARM-AREMUKBSSA-N	565.692	3.594	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)s1	225808213	LMCXVOOKDSOKFZ-UHFFFAOYSA-N	527.049	3.599	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCCCNc3ccnc4cc(Cl)ccc34)CC2)c1	226079637	SCSZDCDZFQOTSY-UHFFFAOYSA-N	547.077	3.925	0	40	KHAB	
CN(c1cc(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)ccc1Cl)S(C)(=O)=O	260830771	RPBLMERXZDVXBM-XMMPIXPASA-N	528.030	3.503	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3cccc(CN4CCCC4)c3)Oc3ccc(C)cc32)cc1	260888437	NXGBSXCXSXTRLY-MUUNZHRXSA-N	535.666	3.872	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	260940510	IQDJLMGMHTWNSS-XXBNENTESA-N	523.099	3.675	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1Br	408690569	VYHFVWAETCWOOZ-CYELZPNWSA-N	537.410	3.658	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408841073	HLKSSHXWVZCZHO-RWTNITNYSA-N	543.041	3.868	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(Cl)c1O	409142427	DACLNGPIFFAIEU-MOSHPQCFSA-N	517.991	3.956	0	40	KHAB	
Cc1cc2nc3s/c(=C\c4cc(I)cc(Br)c4OCC(=O)O)c(=O)n3c2cc1C	409393135	PEJQRMFZRVUSFU-SOFYXZRVSA-N	585.217	3.904	0	40	KHAB	
CN1CCOc2ccccc2C(=O)NCCCCC2(CCN(C(=O)c3ccc4c(c3)CCCO4)CC2)C1=O	2037884839	ZNKJAMBADOSAPG-UHFFFAOYSA-N	519.642	3.685	0	40	KHAB	
O=C1N[C@H]2CCN(C(=O)CCc3ccccc3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037884961	MFZUKZKHKXSMJY-SSBOKUKZSA-N	543.708	3.827	0	40	KHAB	
O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(Br)c1	1691646	BHRACASZCXWEOW-UHFFFAOYSA-N	531.414	3.653	0	40	KHAB	
O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NCc3ccccc3)N2C1=O)NCc1ccc(F)cc1	2967224	URPQMWZCXQNDLX-DEOSSOPVSA-N	543.624	3.930	0	40	KHAB	
CC(=O)[C@H](C(=O)NCc1ccccc1)C(c1ccc2c(c1)OCO2)[C@H](C(C)=O)C(=O)NCc1ccccc1	5004776	RVBXCEBXAMBQTL-SVBPBHIXSA-N	514.578	3.542	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccco2)cc1	9193434	KSGQPXYAPQVMHE-RUZDIDTESA-N	516.602	3.935	0	40	KHAB	
CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3cc(OC)c(OC)c(OC)c3)scc12	11757983	XBURIUJDAGSIJN-UHFFFAOYSA-N	539.566	3.911	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)cc2)cc1	12480062	DQUMGEYUPVHEPG-UFHPHHKVSA-N	529.597	3.518	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC3CCCCC3)c3ccc(C)o3)n2)o1	12716678	ZPLQEOTUDZQTOS-XMMPIXPASA-N	506.563	3.955	0	40	KHAB	
CCOc1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	13648785	ZWRFGVDMRQASAP-UHFFFAOYSA-N	500.548	3.507	0	40	KHAB	
CCOc1ccccc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1	14412096	NLVNHGOLVSKEHB-UHFFFAOYSA-N	502.976	3.979	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccccc4)CC3)cc2c1	19826127	HUEOYGODPUJUBY-NDEPHWFRSA-N	505.626	3.779	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3)CC2)cc1Cl	22246780	KOJOCCNTXAADJG-DEOSSOPVSA-N	514.047	3.587	0	40	KHAB	
COc1cccc(CN(C)C(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)c1OC	32735834	XKKQHZYTRDZPMR-JOCHJYFZSA-N	524.643	3.789	0	40	KHAB	
Cc1ccc([C@H](C(=O)NCc2ccc(F)cc2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)o1	100324707	SDCBYQYZGYHTMR-JOCHJYFZSA-N	539.564	3.704	0	40	KHAB	
COc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc(OC)c1OC	100335033	KBISRRRNZLIHDG-RBISFHTESA-N	577.613	3.666	0	40	KHAB	
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OCOc1ccccc1[C@H]1NC(=S)NC(C)=C1C(=O)OCC	100926346	JVCUGRMIMCFHOW-JWQCQUIFSA-N	596.731	3.814	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)Cc1ccccc1	107951458	GDTQUJULXOXJSD-UHFFFAOYSA-N	511.619	3.682	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(I)c3)cc2)c(OC)c1	109228437	VYHLHAPOCKNLNV-UHFFFAOYSA-N	604.444	3.919	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222536102	IJCAZWQTMPJQMZ-AREMUKBSSA-N	583.682	3.529	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1C(=O)N1CCOCC1	222609860	NHHRBJBOADBMBQ-UHFFFAOYSA-N	511.050	3.854	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222682524	OVXHNSNLXRTVSL-RUZDIDTESA-N	605.530	3.587	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	222715491	KCMTWHIEQZDYHN-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222725028	QTFVGERDEOJDPX-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	222911716	AXJGXSZDTLIIHL-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222967974	NNPCLPWSLFNHMS-INIZCTEOSA-N	572.511	3.863	0	40	KHAB	
O=C(NCCCO)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223023483	APZQVLBTYAZLBF-PMERELPUSA-N	577.747	3.542	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223220912	ZPJJXSQGPGAQGN-INIZCTEOSA-N	516.010	3.718	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	223438766	RZWQAIALXTUGQL-NRFANRHFSA-N	517.692	3.918	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)s1	223681967	ZEDXBJNSLHKDDD-UHFFFAOYSA-N	520.658	3.761	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223960942	LNKPHOFYCOSVTQ-QHCPKHFHSA-N	533.691	3.584	0	40	KHAB	
CCc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(C)cc1	224285189	HAOBVVQTZNTVAR-UHFFFAOYSA-N	585.748	3.732	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224421813	YFZNPCBZDZYWLH-HXUWFJFHSA-N	536.428	3.981	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224464953	MGVDHSPYSAPJIQ-NRFANRHFSA-N	572.511	3.864	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)s1	224551383	CAYOEFIPEOCGML-UHFFFAOYSA-N	571.500	3.708	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224634785	VABQKNBEXJAOHN-XMMPIXPASA-N	525.671	3.520	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225179601	CLUGFJWKUCEZNF-QGZVFWFLSA-N	542.471	3.688	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225336681	HYTVDACAQZKIFJ-XLAORIBOSA-N	508.446	3.967	0	40	KHAB	
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1CCCN1CCOCC1	225501767	FISUCTYZTAJELC-VSGBNLITSA-N	532.714	3.833	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225596042	FVKZHPOZWADQSR-XMSQKQJNSA-N	554.109	3.845	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225623259	SMQPLNUTDYGGAL-FDDCHVKYSA-N	524.083	3.837	0	40	KHAB	
O=c1sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2n1Cc1ccccc1	225744448	UXMKPJGSIPRLDT-UHFFFAOYSA-N	529.665	3.697	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	408617481	GQMWDGZPGFTOBR-UHFFFAOYSA-N	572.636	3.958	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1Cl	408684935	KMBFTUDQVACKDI-XDCJFQGASA-N	513.377	3.894	0	40	KHAB	
COc1ccc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c(=O)n21	409119398	SKAHWEWKDMUYGS-JBCNATCCSA-N	558.443	3.825	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1	409181005	XUWIQNNSGDAOMG-UHFFFAOYSA-N	579.435	3.974	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc(I)c1OCC(=O)O	409239835	FNEIMVHFWXCLER-VCHYOVAHSA-N	612.398	3.837	0	40	KHAB	
CCOCCCNC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1	409367045	BMYWHONGONQFEQ-UHFFFAOYSA-N	503.846	3.836	0	40	KHAB	
CN1C(=O)C(=C(Nc2ccccc2)SCC(=O)Nc2ccc(Br)cc2F)C(=O)N(C)C1=O	409378783	RUKFJMPPAQVHGK-UHFFFAOYSA-N	521.368	3.634	0	40	KHAB	
CC(C)CCO[C@@H]1CN(C(=O)c2ccccc2F)CCN(C(=O)/C=C/c2cccs2)CCCCOC[C@@H](O)[C@H]1O	643586436	BFZQLLVZDTZFMJ-SMFJVTFESA-N	576.731	3.835	0	40	KHAB	
CO[C@@H]1CN(C(C)=O)C[C@H](C(C)C)[C@@H](c2cccc(F)c2)N(C(=O)CCc2ccccc2)CCCCOC[C@@H](O)[C@H]1O	643586881	HNZDSTGJZJHHAG-XSYRSRAESA-N	586.745	3.996	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(Cc4ccccc4)CC3)cc2c1	1382500	IBYZXGVTPAXDRM-MHZLTWQESA-N	509.614	3.626	0	40	KHAB	
COC(=O)c1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)cc4)c(=O)n32)cc1	2680781	BVJRJQZCCUEOLY-XPCGLTFESA-N	504.608	3.529	0	40	KHAB	
C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1	3315211	KZGDNTNCARUBRM-WNSKOXEYSA-N	553.420	3.995	0	40	KHAB	
COc1cccc([C@@H]2c3cc4c(cc3O[C@H](NNS(=O)(=O)c3ccc(C)cc3)[C@@H]2C)OCO4)c1OC	5956622	NXTHYSFIBXFNOD-FSJAGCDVSA-N	512.584	3.711	0	40	KHAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(OC(C)C)c(OC)c3)c2=O)=C(C(=O)OCC)[C@@H]1c1ccc(OC(C)C)c(OC)c1	8448564	ZFXZKIZPNWHVCC-HNVNJYSWSA-N	652.766	3.532	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1ccccc1	8837097	SLLFRGFUJSGQFU-WLGHQHAYSA-N	514.559	3.757	0	40	KHAB	
CCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21	9144790	HRCGWWIEAATOTR-UHFFFAOYSA-N	516.573	3.688	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)c1	12600015	UMFDPGJJGZUTAI-RDPSFJRHSA-N	503.646	3.902	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(CCc1ccccc1)Cc1cc2cc(OCC)ccc2[nH]c1=O	13495865	DTKKGFLEPZUEOH-VWLOTQADSA-N	518.618	3.672	0	40	KHAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	13714474	HYEXAMOAWCYGOQ-OAQYLSRUSA-N	514.069	3.698	0	40	KHAB	
Cc1c(Cl)cccc1NC(=O)CS(=O)(=O)c1nnc(CCCCCNC(=O)OC(C)(C)C)o1	13768497	MJVAIBSVSYOZEK-UHFFFAOYSA-N	501.005	3.681	0	40	KHAB	
CCOC(=O)C1=C(CSc2ncnc3c2cnn3-c2ccccc2)NC(=O)N[C@@H]1c1ccc(OC)cc1	14128543	XZGURZRTKIQPSG-JOCHJYFZSA-N	516.583	3.788	0	40	KHAB	
CCCCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@]12C(=O)Nc1ccc(Br)cc12	16007253	SJOSPUGHBDVESX-XMMPIXPASA-N	511.328	3.700	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2cccc(F)c2)c1	21577360	LKSCVEJRSVNIMG-UHFFFAOYSA-N	520.586	3.702	0	40	KHAB	
C[C@H](NC(=O)c1ccccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccccc1	38856015	SPMIPUQBXQMZFU-QMHKHESXSA-N	514.003	3.997	0	40	KHAB	
Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NCCN2C(=O)S/C(=C/c3cccs3)C2=O)cc1	97674650	HCCPBZXCBZYQFJ-XPFMCRKWSA-N	521.686	3.602	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1	103033439	NRMVMTVGWQOSRR-UHFFFAOYSA-N	543.667	3.947	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)c2cccc(C(=O)OCC(=O)Nc3cc(C)nn3-c3ccccc3)n2)n(-c2ccccc2)n1	103059152	ZXHSKHHEARDOHD-UHFFFAOYSA-N	593.600	3.661	0	40	KHAB	
COc1cc(-c2nnc(COC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)o2)cc(OC)c1OC	103136075	XJUZVOZLEKNXEA-CALCHBBNSA-N	545.614	3.786	0	40	KHAB	
COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(OC)c(COc4ccc(F)cc4F)c3)c(=O)n12	103256543	UVSQUCUAKAUHNI-YVNLLREDSA-N	578.593	3.725	0	40	KHAB	
COc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OCC(=O)O)(c2ccccc2)c2ccccc2)cc1	106092219	KHIYXRJNGOWIGF-PKTNWEFCSA-N	572.614	3.620	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	163661678	SNUQSBKMHFHRJM-DKOMQPSQSA-N	631.501	3.512	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OC(C)=O)c(=O)n2[C@@H]1c1ccccc1	163756895	IYUBYQMFRPHMFU-XQJRBFNUSA-N	714.319	3.933	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	216217579	LOXAFLBOVUIHNM-UHFFFAOYSA-N	642.152	3.895	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	222724261	WRTKCBDJKIGZCE-SFHVURJKSA-N	538.508	3.856	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223167833	UJCKEERYQNMPJF-IBGZPJMESA-N	520.866	3.966	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223600949	QKQRVJFVEMNUEY-JOCHJYFZSA-N	568.534	3.946	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	223782318	UJZTXLJMKPEKKY-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223788925	PGABBAUWGHDOCV-CQSZACIVSA-N	537.963	3.817	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223922601	HVGNJQIHPQBZRJ-MRXNPFEDSA-N	570.495	3.964	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	224019358	QNIJSVCCWWCCJK-JOCHJYFZSA-N	583.707	3.770	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224097562	DPIZAHKIKPLABR-KRWDZBQOSA-N	524.481	3.547	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224642307	QHJNHHAPKRVOND-RUZDIDTESA-N	501.693	3.957	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	224876393	RXTAJMNFQJKADN-NRFANRHFSA-N	505.656	3.932	0	40	KHAB	
O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NC[C@@H]1COc2ccccc2O1	225239687	HJOMALPONCWCHN-LJQANCHMSA-N	517.401	3.601	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225319984	HVYXQQMEEJWJJP-RUZDIDTESA-N	562.708	3.703	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1	225723647	UVKSPGPCOYBKRZ-IBGZPJMESA-N	538.508	3.568	0	40	KHAB	
NC(=O)Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	226014124	GXKMSTLTSAZSMZ-UHFFFAOYSA-N	506.411	3.851	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@@H]2[C@H](C(=O)NCc3cccs3)[C@@]3(C)C=C[C@]21O3	245230107	LRCFXTJGRZHGOK-ACMBTMBKSA-N	528.074	3.673	0	40	KHAB	
COc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1	256055446	HEKHPCXJIYRULG-MTJSOVHGSA-N	553.522	3.806	0	40	KHAB	
COc1cccc(S(=O)(=O)N2CCC(COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)CC2)c1	257231606	GHLCADDONGAVGU-UHFFFAOYSA-N	537.078	3.756	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260765650	FMJMFWNDJAKOIN-JOCHJYFZSA-N	529.703	3.944	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260773318	IQUJNZWERKAUOW-HXUWFJFHSA-N	503.640	3.685	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	260874930	BJODNDYKURWJIC-MOPGFXCFSA-N	538.508	3.856	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	261022668	WEUZJBCNYXUIHM-CVDCTZTESA-N	552.535	3.980	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Br)ccc21	408577710	QVWAUJSABSPKNX-KRWDZBQOSA-N	519.783	3.675	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)Cc2ccccc2)cc1OC	408616843	ADAZAFZPIDNZLE-NTEUORMPSA-N	549.693	3.752	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	408620570	PHGPZPIFKKQBHX-QFIPXVFZSA-N	541.601	3.577	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C(\Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)O)cc1OC	408631362	DMASQJVFIFVVGH-UKWGHVSLSA-N	515.544	3.657	0	40	KHAB	
Cc1c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)ccc(Br)c1Cl	408650600	BVPPFKDXFSBHLO-GFCCVEGCSA-N	543.201	3.740	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408909826	IKBKVRUUGYCHQG-WVWKGNOCSA-N	573.465	3.674	0	40	KHAB	
CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC	409013625	NAZBGEJQBPIBKL-OEAKJJBVSA-N	618.506	3.785	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(Cl)c1O	409014671	XXQOQEHZIHPEJY-XSFVSMFZSA-N	501.992	3.829	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1I	409033875	FZGINLOOGSQJPB-YCLJBNKMSA-N	890.487	3.900	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c(Br)cc1O	409034805	IFEFPEGTDZYRQD-ZRELAVNMSA-N	543.439	3.665	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21	409098611	IWKFQUFWYSBDRY-ZNRKBWGRSA-N	600.741	3.938	0	40	KHAB	
COC(=O)COc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1I	409103922	XLXBVBWNRXTLCR-OVCLIPMQSA-N	512.687	3.594	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2=O)=N1	409158073	XHDYRFNVSPDLND-AHNSQEAUSA-N	623.760	3.749	0	40	KHAB	
COc1cc(C(=S)N2CCN(C)CC2)cc(I)c1OCC(=O)Nc1ccccc1C	409262539	FTDJLYVYSGEIGR-UHFFFAOYSA-N	539.439	3.549	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCC(=O)Nc1ccccc1C	409400193	QHRKXSZJXKGNJK-BKUYFWCQSA-N	533.537	3.884	0	40	KHAB	
COc1ccccc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)Cc1nnnn1C1CCCC1	1373778	ZRFCSGYPOWTUFR-UHFFFAOYSA-N	502.575	3.612	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1	3269448	GXFXGFUWMJOFCN-UHFFFAOYSA-N	547.383	3.832	0	40	KHAB	
CCOc1ccc(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)N2CCc3ccccc32)cc1	3632741	JUZGCASRGGAFHC-UHFFFAOYSA-N	503.584	3.870	0	40	KHAB	
CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(Br)c3)cc2)CC1	4121681	JTBWDVCKCYFHSS-UHFFFAOYSA-N	505.438	3.643	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccco3)n2)cc1	7060831	JMMIRIMZJUGOEA-ATIYNZHBSA-N	565.030	3.660	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)cc1	7060948	IOAGKGDPJBYDDO-ZEQKJWHPSA-N	564.643	3.615	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	8437319	CTVVORCIBYCTAK-CWJUKMOQSA-N	584.650	3.990	0	40	KHAB	
Cc1cccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)c1C	9600867	ZXBYIJXAHXMYKK-UHFFFAOYSA-N	504.612	3.935	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2cccc(Br)c2)cc1	14413422	OVUFSQJGPNFGGF-UHFFFAOYSA-N	517.401	3.998	0	40	KHAB	
Cc1cc(C)n(CCc2nc3c4ccccc4n(CC(=O)Nc4cccc(C(F)(F)F)c4)c(=O)n3n2)n1	20354988	CSZJLFJNHFNRMX-UHFFFAOYSA-N	509.492	3.758	0	40	KHAB	
COc1ccccc1CNC(=O)COC(=O)c1ccccc1SCC(=O)NCc1ccccc1OC	25394155	RVUCBHMXRVWAAV-UHFFFAOYSA-N	508.596	3.586	0	40	KHAB	
COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1	32125356	DDBHNSNRXNBXBD-UHFFFAOYSA-N	519.465	3.889	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c2cc(C)cc(C)c2)cc1OC	59980763	PGKPQMHYDJKJIV-HXUWFJFHSA-N	560.694	3.797	0	40	KHAB	
COc1cc(CCN2C(=O)c3cccc4cccc(c34)C2=O)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1OC	98048938	IWMGTRUNYRWEOQ-UHFFFAOYSA-N	574.611	3.903	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2OC)cc1	100272653	CSZZRAWRYSCJRB-XMMPIXPASA-N	551.669	3.987	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C3CCN(Cc4ccccc4)CC3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)o1	100277432	CMWUGCJKYCRMEZ-MVSFAKPFSA-N	615.710	3.910	0	40	KHAB	
CCc1ccc2c(c1)[C@@]1(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2	101385481	GFMHPHQBITXXLU-YCYTWPSCSA-N	548.599	3.669	0	40	KHAB	
COc1ccccc1CNC(=O)C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O	102740834	UXXAFPMRMGXZNV-QFIPXVFZSA-N	533.654	3.542	0	40	KHAB	
CC[C@H](SC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12)C(=O)Nc1ccc2c(c1)OCO2	102747489	UGOULZHMTMOLSL-RLWLMLJZSA-N	613.652	3.960	0	40	KHAB	
Cc1c(-c2ccccc2)oc2c(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCOCC3)cccc2c1=O	103012333	MBDBDFDGGBXGPQ-UHFFFAOYSA-N	589.670	3.878	0	40	KHAB	
C[C@H]([C@H]1C[C@@H]2CC[C@@H]1C2)n1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1-c1ccco1	103059594	QJZKRFKDSWQKII-YKTARERQSA-N	501.634	3.914	0	40	KHAB	
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	103063521	NUFYUGFYUTXBMQ-UHFFFAOYSA-N	532.037	3.835	0	40	KHAB	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)NC[C@H](CC(=O)O)c3ccccc3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	105377309	YGKUEHAQMXQXMF-IUGHSBHVSA-N	545.629	3.893	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(I)c3O)c(=O)n2[C@H]1c1cccc(OC)c1	150492775	RERYIYGAFPSCGM-CYEGBWLXSA-N	655.308	3.880	0	40	KHAB	
O=C(Nc1ccccc1C(=O)N1CCCC1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	215968205	NXFICZBNTWZXJR-UHFFFAOYSA-N	534.476	3.866	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222584463	AUJDJLXNJZTDSJ-MUUNZHRXSA-N	547.652	3.986	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCCO2	222810088	JUHNTUUOYDUYLF-SFHVURJKSA-N	552.093	3.599	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222914533	KOVZOFQULYGUOP-INIZCTEOSA-N	544.899	3.730	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223386946	GBMHEXOVCIIZGN-QFIPXVFZSA-N	523.099	3.675	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	223765631	JWGSFNXGGUTRBF-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224003318	ZMRLPHMIOLMVDX-RUZDIDTESA-N	517.692	3.802	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224038719	PMNLEXKPRLPSOG-SFHVURJKSA-N	552.093	3.947	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224685535	STMKVYTYCOZUDY-QFIPXVFZSA-N	512.047	3.825	0	40	KHAB	
Cc1cccc(C)c1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224687120	RSLMGJZEPGUMGJ-IBGZPJMESA-N	538.508	3.774	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224836629	VXHLFXAEPOGIBL-FQEVSTJZSA-N	523.099	3.513	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225181128	OYUCZCWTQWXEFQ-GOSISDBHSA-N	512.047	3.887	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225216563	MGFRDONVODFHPC-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225531467	ZJJJLUPSTQQPQB-VWLOTQADSA-N	528.074	3.801	0	40	KHAB	
CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	225572857	NLHOTKCHAIFWJN-UHFFFAOYSA-N	505.394	3.556	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225581472	WOBWAWVNIUYLQC-VWLOTQADSA-N	558.100	3.809	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	225583582	AKSFFPHVDXRTHY-OAHLLOKOSA-N	518.438	3.840	0	40	KHAB	
COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1OC	225684517	CHBXVJHXCYXQFX-QHCPKHFHSA-N	567.708	3.884	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)c2ccccc2)cc1	260774473	XKZHOCBLLXRNBK-JOCHJYFZSA-N	523.655	3.832	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260972020	MQCDYRKSQSITOD-SFTDATJTSA-N	537.126	3.902	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	261042897	YYFNHRBUDGPXQM-OFNKIYASSA-N	533.691	3.582	0	40	KHAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1	408652236	FZDDTCCFPXGYSI-HXUWFJFHSA-N	535.984	3.542	0	40	KHAB	
Cc1c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl	408677706	DYMVPBPIIWKUQV-XWLIBUOESA-N	523.811	3.724	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Cl)cc3Cl)c2=O)=N[C@H]1c1ccc2c(c1)OCO2	408730056	DWIITPLUAXLSMO-YOGOOIESSA-N	517.390	3.943	0	40	KHAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccco3)c(=O)n21	408940781	CIOKYUZXIZYRDR-OLROSQPISA-N	517.401	3.551	0	40	KHAB	
COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)O)c(OC)c4)c(=O)n32)ccc1C	408987827	YUTHFFGWQYRMFT-ZKEKZPBLSA-N	599.665	3.663	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(I)cc(I)c3OC(C)=O)c2=O)=N1	409034052	GLGBLKOCBWNWJF-MRCZTLKWSA-N	714.319	3.933	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409035413	POIUXFRHYCPYGV-JBDHCHCMSA-N	594.686	3.918	0	40	KHAB	
CCOC(=O)Cn1cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21	409097024	LUVILZHSNKQUCS-CWPZDHDOSA-N	616.740	3.639	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409099692	SUUKHROEPAEFST-QEYQTOMISA-N	527.646	3.971	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Br)c(O)c(Br)c3)C2=O)c1	409102836	FGWFJIVDMOAGOK-OVCLIPMQSA-N	509.154	3.757	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409107046	OLAQGEKVOCALLA-WLGHQHAYSA-N	524.042	3.528	0	40	KHAB	
Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2c(F)cc(F)cc2Br)n1C	409359157	NERUPTLECMTCRU-UHFFFAOYSA-N	510.364	3.825	0	40	KHAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CCC(=O)N(C)CC(=O)N(C)[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)cc1OC	643569458	GTEAZXUTUSLJLJ-DGPALRBDSA-N	658.796	3.642	0	40	KHAB	
CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCCS(=O)(=O)N3CCCCC3)ccc21	643570983	PMVPAXSAUDFPBI-UHFFFAOYSA-N	569.772	3.946	0	40	KHAB	
CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccccc2)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C1=O	1615121868	WWMZLHAVGQGBQY-KYJUHHDHSA-N	614.743	3.726	0	40	KHAB	
CCCc1cnc(Nc2ccnc(C3CCN(C(=O)[C@@H]4CN(C(=O)OC(C)(C)C)CCO4)CC3)n2)s1	2037838556	NMFVZCQRFCLCNJ-IBGZPJMESA-N	516.668	3.971	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	3209408	XIHIPJIEBXRDLX-GJZGRUSLSA-N	514.385	3.650	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccncc1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6075167	AGTRHWFAOSGKNM-DEOSSOPVSA-N	501.566	3.559	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	6227825	ZHRMBRJTRFOMAB-DIXABZHVSA-N	500.576	3.666	0	40	KHAB	
COC(=O)CNC(=O)CN1C(=O)N(c2ccc(Cl)cc2)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)C1(C)C	8666116	DCMRQASXAKJPNE-FQEVSTJZSA-N	538.388	3.553	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)cc1	9090011	INPYUMODYYMMGD-ZZXHUEHTSA-N	506.558	3.923	0	40	KHAB	
COc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccc(C)o2)c1	12478546	DFVCOYTXWJMQLN-HSZRJFAPSA-N	506.563	3.841	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)c1	12483447	SPFGISNTHHXJFY-HOFKKMOUSA-N	517.561	3.649	0	40	KHAB	
COc1cc(NC(=O)COC(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)cc(OC)c1	12529311	ZXBRHHZLMDXFNW-UHFFFAOYSA-N	512.490	3.665	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)cc1	12716329	JUKSSEIQNPGXRH-QHCPKHFHSA-N	522.631	3.996	0	40	KHAB	
COC(=O)[C@H]1[C@]2(C)N=c3s/c(=C\c4ccc(-c5cccc(Cl)c5)o4)c(=O)n3[C@@H]3c4ccccc4O[C@]132	20038318	WQZCEPIOPJANHK-ZBTKPLIBSA-N	518.978	3.567	0	40	KHAB	
O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccccc2)c2sc(=O)n(-c4ccccc4)c2S[C@@H]31	100872223	ZQDILCLXKJGWQQ-IKCVUQNKSA-N	532.643	3.847	0	40	KHAB	
Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(Cl)c(Br)c4)C3=O)ccc21	101099364	VLVALCYCTPWLAQ-CAOOACKPSA-N	535.807	3.968	0	40	KHAB	
COc1cc(C(=O)N[C@@H](CCSC)C(=O)O[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc(OC)c1OC	102977573	MADZHDKBKPHEDX-WBMJQRKESA-N	560.456	3.836	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222490556	TWQLMLRFVLOOGL-XMMPIXPASA-N	516.708	3.557	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1)c1ccccc1Cl	223083729	UOMDTNJONYOERQ-UHFFFAOYSA-N	531.969	3.974	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	223206853	WECFSLFJFMCKME-SANMLTNESA-N	541.645	3.891	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](C(=O)NCC(C)C)c2ccccc2)cc1	223506404	XXZIFKYUCCRQHA-HKBQPEDESA-N	609.745	3.637	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223578849	CAHZVFHQWNOSEM-SANMLTNESA-N	619.557	3.977	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223750728	XCDQNNVKLYRWCX-INIZCTEOSA-N	544.899	3.730	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223898702	RCKHEFNETVTRJQ-AWEZNQCLSA-N	612.317	3.917	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cccc(C)c3C)Oc3ccc(C)cc32)cc1	223947788	NEIPWUFJKWECBF-SANMLTNESA-N	510.612	3.772	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	223968250	BFDSPXXHACGVSC-IBGZPJMESA-N	538.508	3.939	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224509231	LBFJDTDMTZSWEO-FQEVSTJZSA-N	540.469	3.862	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	224998917	KJPPEPYONRGWIQ-JOCHJYFZSA-N	517.692	3.802	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	225055914	GPXSILWHFIHICS-KRWDZBQOSA-N	514.475	3.745	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225552228	QBALIIJVVDAIHL-IBGZPJMESA-N	524.083	3.837	0	40	KHAB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)CC1	226048297	KHDAHZBJCXMAKV-UHFFFAOYSA-N	524.643	3.917	0	40	KHAB	
Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl	260792234	NTDKBQSCRBXDCW-LJQANCHMSA-N	508.084	3.789	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260792798	MNJFBDPMUYGFHD-HXUWFJFHSA-N	543.686	3.530	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3cccc(CN4CCCC4)c3)Oc3cc(C)ccc32)cc1	260890869	UIJZQMAKQFVFRY-MUUNZHRXSA-N	535.666	3.872	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260968385	MCYHEHCGGULTDP-SFTDATJTSA-N	531.675	3.602	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)Cc2ccc(Cl)c(Cl)c2)c(C)c1	408617249	ADNCAIUASBITKH-UHFFFAOYSA-N	542.529	3.948	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1Cl	408684934	KMBFTUDQVACKDI-QDUHRBGYSA-N	513.377	3.894	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408925609	SCVXFFUYWNASKN-CJIXEESDSA-N	659.555	3.910	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cc(Br)ccc1OC)C(C(=O)OC(C)C)=C(C)N=2	408950549	MHBSCBXSMGYTBZ-RLFCKUQXSA-N	629.529	3.900	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(OC)c4OCC)c(=O)n32)cc1	409032541	CLRATFIOAKSCDV-OWXSRONMSA-N	536.650	3.993	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409041219	ZVFPOIHSTSNOBP-JAYSWQADSA-N	550.633	3.519	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409105072	GBLKQSYDGLZPTB-CMISJSSVSA-N	549.693	3.910	0	40	KHAB	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c2=O)=N1	409121148	WKSGCXZVVYYWRL-GOBJLOIFSA-N	528.417	3.816	0	40	KHAB	
COc1ccc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3\C(=O)N(C(C)C)c4ccccc43)c(=O)n21	409142470	DGBJXOGGZYUTQB-QQYUXEJHSA-N	566.079	3.974	0	40	KHAB	
COCc1nc(NC(=O)CCCCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)n[nH]1	524729611	AJEZWSRMYYZJEB-QFIPXVFZSA-N	608.696	3.739	0	40	KHAB	biogenic
CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCS(=O)(=O)N3CCCC3)ccc21	643573080	KTABKSYQCVDWFP-UHFFFAOYSA-N	520.740	3.617	0	40	KHAB	
CCOc1ccc(CN2CC(=O)NCCCCCOc3ccc(CC(=O)O)cc3C2)cc1Cn1cccn1	643575697	INJZJPNVTJUPCA-UHFFFAOYSA-N	520.630	3.638	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	1890322	RPOGHXFGYORQBI-LMSRTUJASA-N	550.633	3.519	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCO4)ccc2Cl)c(=O)n(-c2ccccc2)n1C	3218276	WYAIVCKPGSWSTC-UHFFFAOYSA-N	540.985	3.920	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1	6281294	OSIVNMQNKLESIK-XMMPIXPASA-N	503.538	3.609	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(OC)cc2)cc1	6600980	AUTDNDOASXSPGA-QHCPKHFHSA-N	539.658	3.782	0	40	KHAB	
O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	8685662	KXYRNBBCIXXQTI-AREMUKBSSA-N	553.612	3.782	0	40	KHAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1F	12483354	ZXYKQQBMOPWNMX-RNWIMVQKSA-N	529.616	3.987	0	40	KHAB	
COc1cc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)ccc1OCC(=O)Nc1ccccc1C(F)(F)F	12529174	IAXXAIFHPUFETN-UHFFFAOYSA-N	525.480	3.513	0	40	KHAB	
COc1cc([C@H](Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C(=O)NC(C)(C)C)cc(OC)c1OC	13502518	SPJXVOMCRGZMGC-QFIPXVFZSA-N	505.637	3.565	0	40	KHAB	
CCc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)S(C)(=O)=O	20061203	WXIHYUXQQBFDCU-UHFFFAOYSA-N	505.593	3.594	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2ccc(C)c(C)c2[nH]c1=O)N1CCN(c2cc(Cl)ccc2C)CC1	20082791	GLYFEPTXQRDXQC-VWLOTQADSA-N	522.053	3.651	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(NC(C)=O)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	27548322	KCJFUAJGKWXACE-XSZPGNIMSA-N	519.623	3.544	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccc(C)c(C)c2)cc1OC	38145957	REUIGQIYJPCKGV-QDPGVEIFSA-N	549.624	3.713	0	40	KHAB	
CNC(=O)COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC[C@@H]4CCCO4)c3)c3ccccc23)cc1	49626548	WIBDBSPUEFGQNS-QHCPKHFHSA-N	561.664	3.931	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2N2CCN(C(=O)c3ccco3)CC2)cc1	59690970	GZQQGQIVXHZJHH-UHFFFAOYSA-N	557.675	3.673	0	40	KHAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)Oc2ccccc21	60018101	MBBPPQNYDWRQQJ-VWLOTQADSA-N	537.619	3.806	0	40	KHAB	
CCOC(=O)CCNC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)c2ccccc2C)C1=O	95929414	RBJDIDGYPHFNFP-MUUNZHRXSA-N	526.593	3.640	0	40	KHAB	
COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1	97985104	UYMKMICLGWSHOV-UHFFFAOYSA-N	679.806	3.567	0	40	KHAB	
CCOc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)N2CCCc3ccccc32)cc1	97985199	PPDCTPXCKUTHNN-UHFFFAOYSA-N	676.821	3.688	0	40	KHAB	
Cc1ccc([C@H](C(=O)NCc2ccc(F)cc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)o1	100324674	BUSOGOPNPCYKJF-OAQYLSRUSA-N	525.537	3.708	0	40	KHAB	
Cc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)NCc4cccs4)[C@H]4C=C[C@]3(O4)[C@@H]2C(=O)NCc2ccccc2)c(C)c1	100431847	QRZADRCBMRTNFR-PPJDRBKRSA-N	527.646	3.653	0	40	KHAB	
O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)CC1)c1ccc(Br)cc1	101222315	NFLDAJHSKHCKHK-UUTPTVJVSA-N	512.400	3.787	0	40	KHAB	
CCOC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n12	102442158	UPYUUIITFXYBBR-IHIGARAYSA-N	526.614	3.828	0	40	KHAB	
CN(C(=O)COC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N(C)C1CCCCC1)C1CCCCC1	102929730	KRLNEULOWXCRSC-AREMUKBSSA-N	587.714	3.730	0	40	KHAB	
O=C(COC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(Cl)c(Cl)c1	103006706	FKKXSOAYCVUQNO-UHFFFAOYSA-N	531.414	3.785	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2cc(C(=O)c3ccc(Br)cc3)n3c(=O)/c(=C/N(C)C)sc23)cc1	103464296	KALFJTCEAONXCN-UYRXBGFRSA-N	531.453	3.514	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(C)c(C)c3)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	113634201	YPTRQSRLQAEXIN-UHFFFAOYSA-N	576.140	3.994	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Br)OCO4)c(=O)n2[C@@H]1c1ccc(OCC)cc1	208503184	NWEKTQKQQCGYBD-YLVTVWEBSA-N	571.449	3.688	0	40	KHAB	
CCO[C@H](C)SCC(=O)NC[C@@H](CCC(=O)Oc1c(F)c(F)cc(F)c1F)NC(=O)CS[C@H](C)OCC	212527858	UFSIKVGARWRNPQ-RRFJBIMHSA-N	572.643	3.761	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222417213	WSLIVZUCQCPRLP-OAHLLOKOSA-N	519.973	3.597	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222620879	BIRUYYWFRNNASV-SANMLTNESA-N	600.535	3.804	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	222787992	PHMJJPULWQKMQN-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1	222835428	LAAPAYWLFZNQLY-QHCPKHFHSA-N	537.682	3.979	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223255494	RQQAGSDTPQQKDV-KRWDZBQOSA-N	531.572	3.944	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223570368	ZLVSEOYZIGAAKL-RUZDIDTESA-N	602.551	4.000	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223848018	CSCOQUPTYMGWGT-QGZVFWFLSA-N	514.475	3.930	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCOc2cccc(C)c2C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223918514	MQONLDHPEYJZRB-UHFFFAOYSA-N	558.653	3.728	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223946986	FOTDIMXGFJLHCT-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224178907	ABTVTRAMTLKAJB-DEOSSOPVSA-N	554.068	3.651	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224255549	LPVHQOKTOMFSNW-IBGZPJMESA-N	524.083	3.694	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224343491	OEDZUEWOHBYECS-HHHXNRCGSA-N	555.672	3.767	0	40	KHAB	
O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccc(CN2CCOCC2)cc1	224542867	OHGAXMXSHRKQQQ-UHFFFAOYSA-N	514.047	3.684	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224681229	XTXOFICZOCXYFP-SFHVURJKSA-N	513.582	3.723	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224730564	SVBUEBYBKPPFRT-QHCPKHFHSA-N	508.084	3.849	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225006295	DEQLCQCUMHEILC-NHCUHLMSSA-N	503.665	3.573	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225184674	ALQFALQKDKAWSY-RTBURBONSA-N	524.083	3.755	0	40	KHAB	
CC(C)Sc1nnc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)s1	225356485	UPLJOTGPSQJUEY-UHFFFAOYSA-N	517.702	3.797	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225371181	HQVCKSZXJYZWFL-RUZDIDTESA-N	557.713	3.870	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260804405	RMEYAAASMKQWFH-LJQANCHMSA-N	536.094	3.899	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260871365	AZIHSJXWCGDSRI-MSOLQXFVSA-N	522.067	3.641	0	40	KHAB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)OC(C)C)c(OC)c3)C2=O)cc1	408604107	SMJVEAIQIOSJAN-MTJSOVHGSA-N	514.556	3.709	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cccc1OC	408764987	AYKZHPIUDOCMIG-AMXTYKKZSA-N	675.554	3.529	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1ccccc1OC	2992666	LFMLSHLLNDWFOJ-WLJFKGHSSA-N	543.439	3.578	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(F)cc2)c(OC)c1	6134177	LLPQIYDPNMTQLA-JOCHJYFZSA-N	543.621	3.531	0	40	KHAB	
COc1cc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CC=C(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1OC	6239528	DWRKTYAIFLFADC-WXVAWEFUSA-N	546.603	3.729	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccc3c(c2)OCO3)[C@H](C(=O)NCc2ccccc2)c2ccc3ncccc3c2)c1N	6446264	MMGRCGIHSMPPPE-MHZLTWQESA-N	594.653	3.801	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	6487550	DCEUHQIWSYAUCM-UBXANZILSA-N	543.439	3.578	0	40	KHAB	
CCc1ccc(N(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@H](CC)C(=O)NC2CCCC2)cc1	6822110	NGLOGPCIKTXQPS-HSZRJFAPSA-N	520.634	3.790	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1cccc2ccccc12	8424875	VAXDGQHFMIPPMD-XSZPGNIMSA-N	500.576	3.666	0	40	KHAB	
CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2cc(C)ccc21	9809375	FRAWJPGXVDJYDA-AJYIMBPMSA-N	515.657	3.879	0	40	KHAB	
CCOC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccncc2)c1	13031077	STHHECLOZKAHPM-MHZLTWQESA-N	528.613	3.940	0	40	KHAB	
CC[C@H](NC(=O)[C@@H](CC)NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC1(CCCCC1)CC3)C(=O)O	13609586	JDCGOUFRTAIEDO-RTWAWAEBSA-N	512.603	3.546	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1	19855901	DQXJUWYSOYFVLL-UHFFFAOYSA-N	516.959	3.747	0	40	KHAB	
O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	22246344	ANJMYJDKSCMVNP-XMMPIXPASA-N	517.573	3.944	0	40	KHAB	
COc1ccccc1N1CCN(S(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)CC1	26118420	JXMVVQIZBGLHDM-UHFFFAOYSA-N	503.690	3.800	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1)c1ccccc1Br	100750408	MJZWWJDRONHDIB-IRXDYDNUSA-N	528.428	3.671	0	40	KHAB	biogenic
COc1ccc(Cl)cc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccc(F)cc4)sc3n2)CC1	102649899	NXZPEOZVDASDBK-UHFFFAOYSA-N	528.997	3.969	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2OC)c1	102994380	BKZFVOBVGSCZCE-UHFFFAOYSA-N	559.666	3.932	0	40	KHAB	
Cc1noc(C)c1C(=O)O[C@H](C)C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1	103054616	YACBRIGKBJSEQG-QGZVFWFLSA-N	588.042	3.727	0	40	KHAB	
O=C(COC(=O)CSc1cc(Cl)ccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	103112923	RCUJHIKIRRSVFQ-UHFFFAOYSA-N	553.873	3.942	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)c(Cl)c2)cc1	140348032	AYEDXMRHSXPBGX-UHFFFAOYSA-N	534.059	3.902	0	40	KHAB	
COc1ccc2nc3c(nc2c1)O[C@H]1C[C@H](C(=O)O)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCC3	143768394	IVROMYPOGKZNLP-YAPGNZRZSA-N	554.644	3.717	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223003230	WIQQLKHMCAHOAH-OAHLLOKOSA-N	564.424	3.787	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223080212	OHKJMSABVPHKDN-HXUWFJFHSA-N	500.448	3.621	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223215947	VSTLLCSEEVPUFW-QFIPXVFZSA-N	513.660	3.642	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223563125	NMCIAMIUSFWXGS-SANMLTNESA-N	602.551	4.000	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223600011	RIQBMMBNCZADKT-XMMPIXPASA-N	517.692	3.800	0	40	KHAB	
C[C@@H](NC(=O)[C@@H](C)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	223879954	MKGHDTZBVGRZKI-CHWSQXEVSA-N	526.986	3.794	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)NCc2nc(-c3cccc(Cl)c3)no2)s1)c1ccccc1Cl	223918415	TXEPROFVTZCXSC-UHFFFAOYSA-N	511.372	3.626	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223948772	DQHHTVYNKVRFJH-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224532307	KMMHLONXRPEKFP-JOCHJYFZSA-N	524.083	3.694	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(=O)(=O)c1ccccc1	224544219	LKQNDMRJYZWCSD-UHFFFAOYSA-N	528.074	3.992	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	225053547	IQOWZVSWJQUPRT-QGZVFWFLSA-N	514.475	3.745	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225385554	WIRXPWQQEBMKKE-RUZDIDTESA-N	533.691	3.584	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	225485033	GOWPVLFSWYNGRJ-ZDUSSCGKSA-N	551.290	3.685	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225544563	DABMMICMGPVHJK-NFBKMPQASA-N	531.675	3.602	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	225579760	GDCSXAMXZOGCPZ-MHZLTWQESA-N	521.683	3.710	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225605155	GDOWGOOEFGRVHE-RUZDIDTESA-N	558.100	3.809	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225606352	ROZBGJVVJXIOBW-CQSZACIVSA-N	536.428	3.980	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	225611515	MOYKYTIRTOSPBF-VWLOTQADSA-N	586.110	3.653	0	40	KHAB	
C[C@@H]1[C@H]2C3=CC[C@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C(=O)O)CC[C@@]2(C(=O)O)CC[C@H]1C	255197401	AXNXSFBKZQIMPF-KWBYMISNSA-N	648.834	3.978	0	40	KHAB	biogenic,in-vitro
CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CCCN(C(=O)COc3ccc(Cl)cc3)C2)CC1	257249921	JKGJLANXTSGKLN-MHZLTWQESA-N	518.029	3.710	0	40	KHAB	
O=C(NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1	257290326	QCKUDZBOWDRLJL-UHFFFAOYSA-N	510.515	3.576	0	40	KHAB	
CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)cc1	408700257	BXAVADXDSKMFKB-UHFFFAOYSA-N	519.601	3.519	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC(=O)O)c(Cl)c4)c(=O)n32)cc1OCC	408940623	VEFBFUCTSTZOIG-YVLHRROSSA-N	607.468	3.586	0	40	KHAB	
COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccccc3OCc3ccc(C(=O)O)cc3)C2=O)cc1	408959870	HFSKEXLSAYYGFK-HMAPJEAMSA-N	501.495	3.504	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)c1OC	409034413	HMSDBWZFLDAHJO-FGGAIWKESA-N	557.466	3.968	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)c(OC)cc3OC)c2=O)=N1	409043979	NHBHVCJGZQGHPZ-AFHVAHMMSA-N	543.439	3.578	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OC)c4O)c(=O)n32)cc1	409085141	YUWYUHOTEURMKH-ZMIGGIFCSA-N	527.602	3.597	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409095926	BSVOAALCLROGCM-OKGRRGNVSA-N	519.667	3.901	0	40	KHAB	
COCCN1C(=O)S/C(=C/c2cc(I)cc(I)c2OC)C1=O	409205888	QJALKPWUKOKKCA-IZZDOVSWSA-N	545.136	3.587	0	40	KHAB	
COc1ccc(CN2CCOC[C@@](O)(COc3cc(C)cc(C)c3C)C2)cc1OCCn1ccnc1C	585281659	ODKLJLKYDNZQIV-GDLZYMKVSA-N	509.647	3.847	0	40	KHAB	
COc1ccc(CN2CCC(N=c3nc[nH]c4sc(C(=O)N5CCOCC5)c(C)c34)CC2)cc1Cc1c(C)n[nH]c1C	585291722	BPHVFNVDQZFJGW-UHFFFAOYSA-N	589.766	3.910	0	40	KHAB	
CN1C(=O)C2(CC2)NC(=O)CC[C@@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)NC(=O)c2ccccc2OC[C@@H]1Cc1ccccc1	643570073	IBQUTMODDASSCR-SMCANUKXSA-N	670.782	3.680	0	40	KHAB	
CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1OC[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	2037879685	LIYHHCKWPGRHFE-YGPDHOBYSA-N	582.097	3.951	0	40	KHAB	
COc1cc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)[nH]c2cc1OC	918998	HIOIUNVNKLSSGU-SFHVURJKSA-N	526.533	3.934	0	40	KHAB	
COc1ccc(NC(=O)CSc2nc(N)c(C(=O)Nc3ccc(OC)c(OC)c3)s2)cc1OC	2118322	VBXMSQIQZCVSLZ-UHFFFAOYSA-N	504.590	3.743	0	40	KHAB	
CCOC(=O)[C@@H]1[C@@H](c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)NC(=S)N[C@]1(O)C(F)(F)F	6147997	LHFYRGWAOVJSKV-WAOWUJCRSA-N	518.941	3.877	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(OC)cc3Br)c(=O)n2[C@@H]1c1ccccc1	8438589	LXDAVPATWCRQBG-FJWZAKCXSA-N	557.466	3.968	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(C2CCCCC2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N	12473452	HQOSZBHEAOCTRP-OAQYLSRUSA-N	501.628	3.928	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)cc1	15707352	LWKULLCKXQIRPX-IBGZPJMESA-N	502.487	3.697	0	40	KHAB	biogenic,in-vitro
CC[C@@H](Oc1ccccc1F)C(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CC[C@H](C)C2	16806191	LSKOVUQFPQZCOW-HDMKZQKVSA-N	508.637	3.725	0	40	KHAB	
CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(F)cc1Cl	20416250	ZGOVHVSTSLYMLN-UHFFFAOYSA-N	515.995	3.927	0	40	KHAB	
COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1OC	30835512	FRERKQKTJXMLSO-MRXNPFEDSA-N	525.465	3.886	0	40	KHAB	
O=C1c2c(O)cc(O)c([C@@H]3C(=O)c4c(O)cc(O)cc4O[C@H]3c3ccc(O)cc3)c2O[C@@H](c2ccc(O)cc2)[C@@H]1O	38143735	AFDANKUHSLVEBJ-MBOHLOIDSA-N	558.495	3.698	0	40	KHAB	biogenic,in-vitro
COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1	70700496	KFGYFUABRHPIOH-MVPDCNEZSA-N	526.980	3.998	0	40	KHAB	biogenic
CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)O)(c2ccccc2)CC1	70701550	LUDIRDCOAWYFFR-UIOOFZCWSA-N	561.679	3.984	0	40	KHAB	biogenic
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@@H]1COC(C)(C)O1	85867439	KGEPVCXTBBKCDN-BJSWHLLPSA-N	654.757	3.995	0	40	KHAB	
C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3[C@H](O)[C@@]21C	85896155	CWWJSEGCCZBEOE-OAJNOXEISA-N	516.682	3.783	0	40	KHAB	biogenic
C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccc(S(=O)(=O)N5CCCC5)cc4)o3)cc2)C1	100285953	MNQZATKJMWYOPR-LJQANCHMSA-N	605.764	3.673	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccc(F)cc1)N(CCCN1CCOCC1)C(=O)c1ccc(CN2CCCCC2)o1	100290785	DNSQOIJDBMSELL-UHSQPCAPSA-N	570.706	3.606	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100431277	VJLWTZFOBHJEEQ-ZCAUKKCHSA-N	543.664	3.866	0	40	KHAB	
CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	100467506	DFHVSMMLTHQRIK-UHFFFAOYSA-N	532.572	3.821	0	40	KHAB	
COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2[C@H](C)CCC[C@H]2C)cc1	102972966	RSWLNSOWPNMMJM-HUUCEWRRSA-N	545.477	3.988	0	40	KHAB	
CCOC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n12	105543240	UPYUUIITFXYBBR-FXLFHPBFSA-N	526.614	3.828	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	222419346	CVZGDQBHEDNBAC-QFIPXVFZSA-N	507.656	3.916	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1	222608365	PUIRMGXEHRGZMC-SFHVURJKSA-N	548.036	3.846	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222782440	GMWDYVKCLZPYTC-NDEPHWFRSA-N	586.705	3.990	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222838024	GIPYDCZXSKYQBP-SFHVURJKSA-N	524.083	3.755	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223108184	BPMIGHVULXDZFV-GOSISDBHSA-N	527.609	3.846	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223334026	NKHXJXNKAIAALG-RUZDIDTESA-N	588.126	3.899	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	223700460	LRSAJAYWZGHVML-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223780137	FIAPZYYPHUCDKV-HSZRJFAPSA-N	566.120	3.991	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(C)c1	223877221	RLNKZORJXJOVQH-FQEVSTJZSA-N	503.640	3.685	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	224522189	XFEOHZPNJDXRCI-AREMUKBSSA-N	541.645	3.973	0	40	KHAB	
C[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	224718624	KDQAKWYIQIJKBM-QFIPXVFZSA-N	523.655	3.782	0	40	KHAB	
CC[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224747275	ODSKVGJZEDMLSA-JOCHJYFZSA-N	514.475	3.687	0	40	KHAB	
CN(CCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)c1ccccc1	224892979	LTOZJUPSTWKQLK-UHFFFAOYSA-N	500.433	3.902	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	225025766	DXDALWYNDPMNLA-OAQYLSRUSA-N	599.681	3.744	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225566833	ASKFRQXHQPEYPX-NFBKMPQASA-N	533.691	3.500	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)c1	225920391	LXZUZABFLYHTJU-NAKRPHOHSA-N	561.704	3.857	0	40	KHAB	
CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CN(Cc3c[nH]nc3-c3ccccc3)CCO2)CC1	257199980	ABNHXKRAVQPUMJ-MUUNZHRXSA-N	524.065	3.544	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br	408551938	PEPPRPNUEATSQS-OQLLNIDSSA-N	576.263	3.812	0	40	KHAB	
CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1	408581333	SKJXIYCWAXOUNW-AUSIDOKSSA-N	558.473	3.986	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OC	408724782	BZIBWYORQWFLQI-IMEWXKHHSA-N	620.465	3.516	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1	408770834	AIRNWDMSGMLRIM-JKALPCAWSA-N	548.377	3.542	0	40	KHAB	
CCOC(=O)Cn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408822788	MCWUXXOPYJRVLH-KLKBWYFJSA-N	543.645	3.625	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC	409014532	QAOVTGBQZOCELY-VCHYOVAHSA-N	568.339	3.864	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1cccc(Br)c1	409029194	ZHIJHUSMQUYSBF-UHFFFAOYSA-N	516.417	3.784	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Cl)c1OC	409048006	VPESVINFHTXGAX-FBHQFGEZSA-N	513.015	3.859	0	40	KHAB	
O=C(Cn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c2cc(Br)ccc21)NC[C@@H]1CCCO1	409127246	QJUDHCHNOCKGES-POJBONIESA-N	539.455	3.961	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@H]1c1ccccc1	409165306	WCKNCMIXMKDGBR-JPGMPPMYSA-N	593.705	3.937	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(C)cc1)[C@H](OC(=O)c1ccc(C)cc1)C(=O)O	409386579	NBMMYODJIFLFIB-GOTSBHOMSA-N	519.506	3.564	0	40	KHAB	
CCOC(=O)[C@H](C)Oc1cc(Br)c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC	409400027	NETBEBQAIRFWBB-OLWAXZHHSA-N	565.373	3.651	0	40	KHAB	
COC(=O)C[C@@H](c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O)c1cc2ccc(OC)cc2n(C)c1=O	524730322	FKARXGQKWULLGA-PRAQEBQASA-N	574.586	3.885	0	40	KHAB	biogenic
COc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)nc(OC)n1	3209194	XUZXTZMQKGSHBD-LEABRGHYSA-N	568.611	3.691	0	40	KHAB	
O=S(=O)(N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1	4293399	RETLNJGVBNUUAZ-ROUUACIJSA-N	552.310	3.780	0	40	KHAB	biogenic
O=C(O)CC[C@@H](NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1	4916369	CLJOCPIDNYOSAI-KAYWLYCHSA-N	590.629	3.898	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@H](C(=O)NC1CCCCC1)c1cccs1	6600092	VMDLEIXPKNHDRH-SANMLTNESA-N	570.716	3.864	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1	6878698	GAMJMMUYJAXJKM-MHZLTWQESA-N	580.736	3.967	0	40	KHAB	
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)N[C@H](C)c2ccccc2)CC1	8918033	YWDYFPHFOPBXIW-QTEQDKRBSA-N	516.683	3.547	0	40	KHAB	biogenic
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)Nc3ccc(F)c(Cl)c3)CC2)cc1	9424378	ANYHWTJUZNQILR-QFIPXVFZSA-N	508.015	3.818	0	40	KHAB	
COC(=O)c1cc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc(C(=O)OC)c1	10339017	ZQHZBNCKMFBXCH-UHFFFAOYSA-N	514.531	3.617	0	40	KHAB	
CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)c2C(N)=O)C1	11667734	RKXWHOCXBPYJDA-UHFFFAOYSA-N	524.668	3.617	0	40	KHAB	
CN(C(=O)/C(=C/c1ccc(SC(=S)N2CCOCC2)o1)NC(=O)c1ccccc1)c1ccncc1	13575133	WFMYMAJXDJGIHL-FXBPSFAMSA-N	508.625	3.818	0	40	KHAB	
CC1CCN(S(=O)(=O)c2cc(Br)cc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)CC1	14360252	WKZAAGJUGDLKOX-UHFFFAOYSA-N	520.493	3.828	0	40	KHAB	
CCCOc1ccc(N2C(=O)CS[C@@]23C(=O)N(CN2CCC(C(=O)OCC)CC2)c2ccccc23)cc1	15082430	QUYTXCXRLMHHNM-NDEPHWFRSA-N	523.655	3.987	0	40	KHAB	
COC(=O)c1cc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cc(F)ccc4OC)C3)ccc2s1	20017684	FGMWRIKTDRKQDQ-CQSZACIVSA-N	506.577	3.875	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3C)S(C)(=O)=O)cc2)cc1C	20061166	KSSNBLMBYNMZKT-UHFFFAOYSA-N	501.630	3.817	0	40	KHAB	
CSc1ccc(S(=O)(=O)NCCSCc2cccc(Cl)c2)cc1C(=O)N1CCOCC1	26117224	JSCGBKGNSSYHAC-UHFFFAOYSA-N	501.095	3.746	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)cc2)n1	59522833	IGWORKCSMBNZRG-HDICACEKSA-N	557.698	3.813	0	40	KHAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](C)n4nc(C(F)(F)F)c(Br)c4C4CC4)[C@@H]3SC2)s1	97949158	KKPRHXAKGUKQMO-DWPNVEHISA-N	653.528	3.794	0	40	KHAB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccc(S(=O)(=O)N5C[C@H](C)C[C@@H](C)C5)cc4)CC3)cc2)C1	97961416	AIGMKYHCYZZZFN-POTDNYQPSA-N	644.860	3.618	0	40	KHAB	
Cc1ccc(-c2nn(CC(=O)NCCc3c(C)n(C)c4ccccc34)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCOCC1	98003732	RROTWOBENXGLGS-UHFFFAOYSA-N	613.740	3.552	0	40	KHAB	
Cc1sc2nc(CN3CCOCC3)nc(N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)c2c1C	103006627	MIWXNJBMCFSAML-UHFFFAOYSA-N	537.711	3.804	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1C	103017522	SGZRYZFFZXPRNC-UHFFFAOYSA-N	594.715	3.763	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108450603	BPMKRSUQPDPYDC-MHZLTWQESA-N	600.716	3.619	0	40	KHAB	biogenic
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222406056	FOPSOCJYMZRQOI-HSZRJFAPSA-N	517.692	3.882	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2Cl)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1	223145715	SAVYZRHAYVDVNV-QHCPKHFHSA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223195626	BOLCZLNTBSBZIV-NDEPHWFRSA-N	551.709	3.936	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223206876	CSAVGSKSMJUSCU-JOCHJYFZSA-N	509.619	3.761	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	223395197	OPADFSFPXANLST-VWLOTQADSA-N	553.681	3.761	0	40	KHAB	
O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCOCc1ccccc1	223485279	WNIJXWFQMKAEPB-UHFFFAOYSA-N	503.418	3.977	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223891881	GYJYRIKXYRVUBV-MRXNPFEDSA-N	514.475	3.875	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224007263	HAAOCIFMRCEHRB-QFIPXVFZSA-N	568.534	3.947	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	224311794	VSNVHVPXTJRBIL-LJQANCHMSA-N	604.578	3.515	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	224374118	KTXCAGWJJHAQGZ-UHFFFAOYSA-N	571.721	3.804	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224541546	CEJDLLXQAJRSAH-DEOSSOPVSA-N	536.094	3.981	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	224747375	WAZBUXQHHQQKCG-MHZLTWQESA-N	567.708	3.635	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225145213	GNRPTQFXNZMUBX-QFIPXVFZSA-N	524.083	3.757	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225377857	KGVYGMHSONAVKZ-QFIPXVFZSA-N	528.046	3.587	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225505503	OLXMRHKXMZOOLB-XMMPIXPASA-N	558.498	3.601	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225519342	WIUOFBYISPIYHD-NZQKXSOJSA-N	513.660	3.642	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225537079	UIYQKGYKNMFJEL-NZQKXSOJSA-N	533.691	3.500	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225581707	DSXCXSGLXREGBU-VWLOTQADSA-N	572.525	3.910	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225584334	YTSCUYAGOPOZEP-VWLOTQADSA-N	619.525	3.752	0	40	KHAB	
CCOC(=O)[C@H]1[C@H](c2c(Cl)cccc2Cl)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	248266298	FBLINOOMQTVGHP-ZSBSYDTGSA-N	542.256	3.541	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC)c2ccc(F)cc2)cc1	260574384	XADKKXIGUSSDQE-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	260761082	SNELULQUVMLGJT-QGZVFWFLSA-N	572.511	3.863	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260790212	LSMMQCFNBOZAFU-HXUWFJFHSA-N	503.640	3.766	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260904934	WAMUCZXJCRNPEM-AREMUKBSSA-N	565.692	3.654	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260988135	PIUVNNJIKYRGLA-UWJYYQICSA-N	538.066	3.557	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	260999213	RKJZGCOOUNXXNO-MOPGFXCFSA-N	524.083	3.837	0	40	KHAB	
O=C(COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1ccc(Cl)cc1	408689425	ZBZDUTYBUDUXFW-TXFWVUOCSA-N	500.938	3.714	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)CC1	408715054	ZBEHDTPEQMCYFN-VWLOTQADSA-N	528.030	3.654	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1cccc(Cl)c1Cl	408986379	QDXFCSHFZBUEOT-CGXXIYPPSA-N	577.442	3.577	0	40	KHAB	
CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OC	409197686	MDUSVGRXXIXWCT-OVCLIPMQSA-N	519.357	3.934	0	40	KHAB	
CC(C)[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)n1C	409354344	COWIMUUTLNRBAP-QHCPKHFHSA-N	571.103	3.799	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(I)c1OCC	409398258	CHARYEIQNBFMPT-DHDCSXOGSA-N	540.310	3.561	0	40	KHAB	
COc1cc(CN2CCOC[C@@](O)(COc3cc(C)cc(C)c3C)C2)ccc1OCCCn1ccnc1	585281349	ILUBEXYOEMYVHU-GDLZYMKVSA-N	509.647	3.928	0	40	KHAB	
COc1ccc(CN2CCC3(CCCCNC(=O)c4ccccc4OCCNC3=O)CC2)cc1Cn1cccn1	643565894	LEULFYAGGOLSDO-UHFFFAOYSA-N	545.684	3.631	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCCOCc2ccccc2Cl)NC(=O)c2ccccc2OC[C@H](CC(C)C)N(C)C1=O	643578488	DSDIGSHNLKMWRO-WIRXVTQYSA-N	629.198	3.958	0	40	KHAB	
COc1ccc(CNC(=O)CC[C@@H]2N=C3c4ccccc4N=C(SCc4cc(=O)n5ccccc5n4)N3C2=O)cc1	2967314	JELAEVUOWYYWAT-DEOSSOPVSA-N	566.643	3.692	0	40	KHAB	
O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12	3946392	MZPMSLSINDGEPM-WKRHDJAJSA-N	649.718	3.641	0	40	KHAB	in-vitro
CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(OC)c2)cc1	6601306	AEAPJJZRKGCFEV-QHCPKHFHSA-N	537.642	3.678	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](c2c[nH]c3ccccc23)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1	6973605	AMBZXHZWHLTMMT-XMMPIXPASA-N	558.620	3.607	0	40	KHAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NCCOC)c4c(CC)cccc34)NC2=S)cc1	8430163	WMNMHKZZGFLEKP-HAHDFKILSA-N	506.628	3.627	0	40	KHAB	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C)ccc3n2CC(=O)OC)cc1	9076829	RDYILDFSMHPGIV-IZHYLOQSSA-N	503.646	3.736	0	40	KHAB	
CC(C)C[C@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21	13690470	SISIIDQFSYFRAF-RHRDVFBWSA-N	508.553	3.906	0	40	KHAB	
CCCC[C@@H](CC)Cn1c(SCCn2nnc(-c3ccc(Cl)cc3)n2)nc2c1c(=O)n(C)c(=O)n2C	15081705	NGSUPMAKHMBBMQ-MRXNPFEDSA-N	531.086	3.749	0	40	KHAB	
COc1ccccc1N1CCN([C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1	19826106	HBZNSWXYFUOLBW-MUUNZHRXSA-N	521.625	3.792	0	40	KHAB	
C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O	34109425	CUDQRGCYJUHPER-BMUNKYJRSA-N	504.708	3.974	0	40	KHAB	biogenic
CCOc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)ccc1O	38145925	YVFIDQAYLBHHRW-YKGWIAGDSA-N	589.649	3.623	0	40	KHAB	
CCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCNC(=O)c2ccc(OC)cc2)cc1	46086743	YCXANMMLPDWEMR-AREMUKBSSA-N	503.599	3.970	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1	59837718	VPTYJGYVVGUPST-UHFFFAOYSA-N	588.510	3.890	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1	59883218	UVORJIYYHZXRMY-UHFFFAOYSA-N	582.498	3.972	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1	60015844	JPYBFCOJGHHGDZ-UHFFFAOYSA-N	545.683	3.833	0	40	KHAB	
C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1)c1ccccc1	70687565	AXGXCIZIBKOWSW-IDISGSTGSA-N	575.710	3.836	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OS(=O)(=O)c4ccccc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	97958554	QBXFFUKWNVBZIL-IAOUMNOZSA-N	620.705	3.583	0	40	KHAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2cc(OC)ccc21	100873165	UXCANVLNYBKIIZ-IZHYLOQSSA-N	503.646	3.520	0	40	KHAB	
C[C@H](c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C)N1C(=O)COc2ccccc21	101068941	HLKCMWZUHAHNHJ-GFCCVEGCSA-N	520.384	3.934	0	40	KHAB	
CCOC(=O)Cn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cc(C)ccc21	101094580	HWHSEYCXGQFMIH-BOKHOTKZSA-N	528.077	3.570	0	40	KHAB	
O=S(=O)(c1ccccc1)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCCN2CCOCC2)s1	101263159	MADYVVPZRDUKHF-UHFFFAOYSA-N	542.104	3.596	0	40	KHAB	
CCOC(=O)C1=C(CSc2ncnc3c2cnn3-c2ccc(F)cc2)NC(=O)N[C@@H]1c1ccc(OC)cc1	102201776	AXFLTDHDDUPVAC-JOCHJYFZSA-N	534.573	3.927	0	40	KHAB	
COc1ccccc1[C@@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN([C@@H](c2ccccc2OC)c2nnnn2Cc2ccc3c(c2)OCO3)CC1	150386019	KWHUKUSJCVQNEH-ZPGRZCPFSA-N	730.786	3.727	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	163687508	AHCKNPXQWVXBPZ-ZRELAVNMSA-N	652.894	3.990	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	222495395	MCGJYIKZEOGKOU-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222508629	VQIPLDIJBKNXQF-SANMLTNESA-N	525.646	3.595	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	222618786	HLDZQQFTAOONNC-XMMPIXPASA-N	576.488	3.740	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	222778427	NQVIDZIAGLTQRO-NRFANRHFSA-N	517.692	3.882	0	40	KHAB	
COCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222787500	UAIITHALFZVCFO-IBGZPJMESA-N	578.062	3.839	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223036451	NYMRFBPIBQRIRK-LJQANCHMSA-N	500.448	3.621	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224045354	XWGZPVAXZIZTBO-QGZVFWFLSA-N	520.051	3.597	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	224374331	BDGLHULDTAHCFB-VWLOTQADSA-N	571.671	3.982	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224950614	CAZQEGRBZRUWLQ-RMTZWNOUSA-N	519.617	3.632	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	225022177	YWQOAKAUFBZHLK-JOCHJYFZSA-N	553.681	3.843	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225242482	OGSOPIIYRUZHQP-IBGZPJMESA-N	568.534	3.947	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225266628	QFXXGINBEVSREM-ZWKOTPCHSA-N	543.517	3.938	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	225603348	DXADXWXCQZRIJW-RUZDIDTESA-N	528.074	3.801	0	40	KHAB	
CC(C)C[C@]1(O)CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C[C@@H]1Oc1ccc(F)cc1	257210104	BTEQVAFBMKXMRV-XTEPFMGCSA-N	547.693	3.869	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C(=O)NCc2ccccn2)c2ccccc2)cc1	260717131	IKOZHAKZNCCDTM-HKBQPEDESA-N	586.714	3.938	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(C)c1	260886951	PTZPTPDAWIBXOO-LJQANCHMSA-N	538.508	3.774	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260992446	QFIKNFIEQBMXJM-IRXDYDNUSA-N	528.046	3.586	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261040275	YOBLTSASKFUIIJ-HXUWFJFHSA-N	503.665	3.573	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3cc(Cl)cc(Cl)c3O)c2=O)=N[C@H]1c1ccc(OC)cc1	408730692	HCDSFSGZTGKIHP-JYWRCUDFSA-N	519.406	3.928	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(O)c(Br)c4)c(=O)n32)cc1OCC	408935757	NOIKLCBLCBHPJN-UYNZCYITSA-N	593.883	3.937	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC	408987876	ZJWWWZINSPFDJC-GBIJUZDQSA-N	583.666	3.824	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OC)c4OC)c(=O)n32)cc1	409081641	HJNRCIZDFQACAU-ASSGYOTOSA-N	541.629	3.900	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C3\C(=O)N(C(C)C)c4ccccc43)c2=O)=N1	409149416	FTYWUUMMIUAWGD-JRXCRPKVSA-N	575.687	3.721	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(OC)cc3Br)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409337460	VCSGXTDGKXNKGO-RLGZEVEKSA-N	617.518	3.985	0	40	KHAB	
CCc1nccn1CCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3C)C2)cc1OC	585285938	FMQMVAPAGSDDCR-JDXGNMNLSA-N	523.674	3.835	0	40	KHAB	
CC(C)c1nccn1CCC(=O)N1CCC2(CCCCNC(=O)c3ccccc3OC[C@@H](C)NC2=O)CC1	643560774	HTZCWAFHDPWPFB-JOCHJYFZSA-N	523.678	3.503	0	40	KHAB	
Cc1cccc(C)c1NC(=O)CN1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3	1615127508	QMIDPDSWJKXNSR-AWCRTANDSA-N	572.750	3.923	0	40	KHAB	
COc1ccc(CCC(=O)O)cc1CN1C[C@H](c2ccc(F)cc2)[C@@H](O)[C@H]1C(=O)NCc1ccc(F)cc1	1848357631	AGBXWEIIPCTTKM-FQLPYIGMSA-N	524.564	3.636	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(O)cc3)n2)o1	903857	UMWJVYNNTZLVOW-YWEHKCAJSA-N	567.606	3.565	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)Cc2nnnn2CCc2ccccc2)cc1	1373227	NJZGCCSJTHDCMG-UHFFFAOYSA-N	510.598	3.977	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(F)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O	1375607	PIERTGNIERDFCV-QHCPKHFHSA-N	506.582	3.987	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	6487919	GYDNNMCZXFMGBV-HTCWZNLXSA-N	544.629	3.977	0	40	KHAB	
COc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(Cc3ccc(Cl)cc3)c2=O)cc1OC	8593370	PZNAJLLJZATDPA-UHFFFAOYSA-N	522.001	3.631	0	40	KHAB	
Cn1c([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CCCCC2)nc2ccccc21	8642703	PTCUKKPJZZUJEL-JIPXPUAJSA-N	529.645	3.516	0	40	KHAB	
Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)N4CCN(c5ccccc5)CC4)nnc23)cc1	9831396	WAPPGZRTHMVBBP-UHFFFAOYSA-N	506.610	3.682	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)cc2)cc1	12525999	RMOSDVUEZXWWNB-QHCPKHFHSA-N	515.657	3.751	0	40	KHAB	
CC(C)C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N1CCC[C@H]1C(=O)O	13576504	XIEMAQXUZIUYRW-VXKWHMMOSA-N	515.651	3.562	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2c(OC)cccc2OC)c1	16228110	GXCZTYMEHWBTDD-UHFFFAOYSA-N	503.555	3.705	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccc(C)cc2)cc1	59980861	NAYGGWXJHXHRQM-FQEVSTJZSA-N	530.668	3.870	0	40	KHAB	
Cc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)NCc4cccs4)[C@H]4C=C[C@]3(O4)[C@H]2C(=O)NCc2ccccc2)c(C)c1	100431844	QRZADRCBMRTNFR-QKSWYADASA-N	527.646	3.653	0	40	KHAB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1	101387812	DYCBCGJEMXOJHO-ZGQJUUMOSA-N	518.573	3.847	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)cc1	101589639	INPYUMODYYMMGD-BIYDSLDMSA-N	506.558	3.923	0	40	KHAB	
Cc1ccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5ccc6c(c5)CCCC6)CC4)nc3s2)cc1	102350024	BXNJSKPULGASNX-UHFFFAOYSA-N	535.695	3.512	0	40	KHAB	
O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	102917493	YDWLPQLRQXAZEU-UHFFFAOYSA-N	524.602	3.686	0	40	KHAB	
COc1ccc(OC)c(-c2cs/c(=N\c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C[C@H]2CCCO2)c1	102927038	IBBNOPDNBZFYJG-MJAPIOKUSA-N	545.683	3.666	0	40	KHAB	
CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)[C@H]2COc3ccccc3O2)cc1	103016833	BNZBFFQMYBMLGD-AREMUKBSSA-N	540.594	3.677	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](c4nc(O)c5nnn(Cc6cccc(Cl)c6)c5n4)C3)cc2)CC1	150374749	LPAUAKHJTIQNIT-OAQYLSRUSA-N	646.195	3.618	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222670340	XIGULVVDUJNVCY-SFHVURJKSA-N	509.619	3.843	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	222878160	LFPGUXPUMFWRSE-NDEPHWFRSA-N	551.709	3.936	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223075883	ROQGUOCOZWSBPP-SFHVURJKSA-N	546.487	3.776	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223287530	QXTQUBWSTAQMNG-SANMLTNESA-N	558.100	3.891	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223292745	LMUIIBOQWRHRBD-QDPGVEIFSA-N	568.715	3.993	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223332169	OFPZQPYLDOBPKY-FQEVSTJZSA-N	512.047	3.967	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(OC)c1	223817169	ROXZDNJNSJPGNR-SFHVURJKSA-N	552.093	3.599	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	223882937	JDYGQYJKDMSJME-HXUWFJFHSA-N	521.655	3.714	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224435062	YRPMTJSQGRBMIC-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2ccc(F)cc2)cc1	225035235	GEOZXOIKRBZGTH-UHFFFAOYSA-N	501.561	3.582	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225334749	XIQYGAVEZWRJAB-RUZDIDTESA-N	575.728	3.735	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225545384	XGSLLRLBHPPXNQ-OAHLLOKOSA-N	518.438	3.840	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225552587	PZXBQXKIWBZZJX-GOSISDBHSA-N	512.047	3.967	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225556180	GKUMWDPSKRLPCS-VWLOTQADSA-N	528.074	3.801	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225650377	LQVDEYUQWBHZMW-HTAPYJJXSA-N	512.047	3.967	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1	260746119	QBOLUBLQVCWMGS-YIXXDRMTSA-N	533.650	3.506	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	260773332	IRMFRYYEMWTSHG-LJQANCHMSA-N	521.655	3.713	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	260855985	IGOVQVLSXCPZFF-OAQYLSRUSA-N	541.645	3.626	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	260973347	MUZKXQKSKAOQGO-RLWLMLJZSA-N	547.718	3.972	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3ccc(Cl)cc3)n(NC(=O)C(=O)NCc3ccc4c(c3)OCO4)c12	408601826	BWCCUKJEMQOQRY-UHFFFAOYSA-N	520.929	3.671	0	40	KHAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1	409005804	WGLIWWAHTWPLJC-UHFFFAOYSA-N	542.499	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035543	JGNJNOAODLUZCE-XFOXHJFNSA-N	804.397	3.664	0	40	KHAB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccc(OCC)c3OCC(=O)O)C2=O)cc1	409198483	GOAJEIBJQGLOIR-UNOMPAQXSA-N	500.529	3.622	0	40	KHAB	
CCc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](Cc3ccccc3)NC(=O)C2)no1	643557596	YGDCGOQZLBBDEV-OAQYLSRUSA-N	539.032	3.663	0	40	KHAB	
COc1ccc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1S(=O)(=O)N(C)Cc1ccccc1	2655915	ABMYTIXPFVWQOA-UHFFFAOYSA-N	510.568	3.514	0	40	KHAB	
CCOC(=O)c1c(N)n(-c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)c2nc3ccccc3nc12	3187106	USYGCPZFVIYJLE-UHFFFAOYSA-N	534.532	3.567	0	40	KHAB	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC(C)(C)NC4(C)C)cc2)C1	4177834	SVOKRVMVKMTHFU-OAHLLOKOSA-N	518.705	3.679	0	40	KHAB	
C[C@H](OC(=O)OCCOCCOC(=O)O[C@@H](C)C(=O)OC1CCCCC1)C(=O)OC1CCCCC1	4404288	LTNDYKKWIHPGLZ-ROUUACIJSA-N	502.557	3.838	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N	6446450	QPTNSEFXOUZOKN-QHCPKHFHSA-N	514.611	3.819	0	40	KHAB	
COc1ccc(CNc2nc(NCc3ccc(OC)c(OC)c3)n(C(=O)c3ccncc3)n2)cc1OC	9948689	GRWXJAJCSSBZOI-UHFFFAOYSA-N	504.547	3.620	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O	12541138	VYXRYFBMWFTBCY-UHFFFAOYSA-N	507.568	3.615	0	40	KHAB	
CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)O)c2ccccc2)(c2ccccc2)CC1	16033157	ZHKPUONSZGPVRU-BJKOFHAPSA-N	535.641	3.888	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1	19855930	GEVLTMALTMRMIS-UHFFFAOYSA-N	501.992	3.550	0	40	KHAB	
CCN(CC)C(=O)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3	20057377	QUBMNFXAQFIGPQ-UHFFFAOYSA-N	501.678	3.888	0	40	KHAB	
COc1cc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)cc1Cl	59833959	KPCWZFBFCAURHU-HXUWFJFHSA-N	535.018	3.903	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1Cl	59930137	LWVMNJNOGVABJT-AREMUKBSSA-N	542.101	3.973	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1OC	100309415	PLFUSJIAHCTSRN-HSZRJFAPSA-N	537.642	3.597	0	40	KHAB	
CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	101037246	APSIVCWQSPDJSZ-UHFFFAOYSA-N	539.639	3.623	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	101393084	ILIWLGIVKAWZIS-MFUXGYHDSA-N	533.588	3.602	0	40	KHAB	
COC(=O)c1c(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2CC(C)C)sc(C)c1C	103125083	ULGSNWOELSZQJG-UHFFFAOYSA-N	607.780	3.818	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCC(=O)N1CCCC1	106711287	UZNRKCSUMZMPDY-JCMHNJIXSA-N	509.584	3.762	0	40	KHAB	
CCc1ccccc1N(CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)S(=O)(=O)c1ccc(C)cc1	113634007	PNNZWPVPAKIGGM-UHFFFAOYSA-N	555.722	3.594	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc2)cc1	140096324	DDGPUXYBKGNRPZ-UHFFFAOYSA-N	552.634	3.968	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222654625	OTEHIQRVHOZMAU-CYBMUJFWSA-N	551.290	3.685	0	40	KHAB	
C[C@@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222855381	BOVZPRUXKSASOL-NRFANRHFSA-N	604.100	3.613	0	40	KHAB	
COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1OC	222885808	HKVXYCHCPQULKW-SFHVURJKSA-N	508.546	3.848	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223256281	KZFVXLVGOZMJBQ-HHHXNRCGSA-N	579.719	3.699	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223437642	YTFMLDLFUBIGEU-MHZLTWQESA-N	613.733	3.860	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	223515171	WOARUEGBCMXLJC-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223532417	GGWQVRCLEIJFKR-AREMUKBSSA-N	619.557	3.977	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O	225399177	RZZLZGPDGZREGX-QGZVFWFLSA-N	500.020	3.945	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	225432108	AAARRHYDGYVOHQ-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	225530910	QVWUNZRKRDGHAW-HHHXNRCGSA-N	521.683	3.764	0	40	KHAB	
CNc1nc(-c2ccc(OC)c(NC(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cs1	226085947	QJVLJYCYYPOGMN-UHFFFAOYSA-N	502.618	3.662	0	40	KHAB	
O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1	226088851	BSYKXAOKWJDOHM-LJQANCHMSA-N	574.552	3.538	0	40	KHAB	
CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(S(=O)(=O)c3c(F)cccc3F)C2)CC1	257287336	PPMZPEMYPQQNEK-VWLOTQADSA-N	542.048	3.632	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	260707913	XODAUQBUMBMBAC-HSZRJFAPSA-N	524.083	3.837	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260877879	HEWXWTJLHDTHQH-OAQYLSRUSA-N	535.682	3.960	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	260894172	DFKRQHAWMSLLIM-IRXDYDNUSA-N	542.471	3.686	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	261050290	ZZXCSGOUFONYRM-SJORKVTESA-N	514.475	3.946	0	40	KHAB	
CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1	408581342	SKJXIYCWAXOUNW-XXBNENTESA-N	558.473	3.986	0	40	KHAB	
O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1	408596830	SJTUTXHERVWEQX-VWLOTQADSA-N	542.499	3.683	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(CN3CCOCC3)n2C)sc2c1CC[C@@H](C(C)(C)C)C2	408599383	GVAKECWBSKGEDG-MRXNPFEDSA-N	535.736	3.767	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)c2ccccc2)cc1	408617951	IBTDHXLVFFOVCG-UHFFFAOYSA-N	528.583	3.723	0	40	KHAB	
CCc1ccccc1NC(=O)CN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1	408785885	JGPQWAYEFNNXGS-UHFFFAOYSA-N	504.612	3.881	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	408840654	HOJYCHMDIQMZFJ-TYYSXUNWSA-N	612.582	3.966	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\[C@@H]4C(=O)N(c5ccccc5)N=C4C)c(=O)n32)cc1	409024807	XDKYNYCSFMZLDP-DXPGUUQYSA-N	558.660	3.576	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409047837	NKBILSPNFPOGGR-VZFFITARSA-N	629.529	3.820	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409088142	DSMBNADXBBQESK-PRWBYUBPSA-N	513.413	3.569	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c2=O)=N1	409114958	FTLDVVUQOGICMR-SADKCHQCSA-N	533.034	3.911	0	40	KHAB	
CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)ccc1Cl	409160439	XAEDDMAGDGMMSQ-OEAKJJBVSA-N	602.065	3.819	0	40	KHAB	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)NCc4cccs4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NCc2ccccc2)c(C)c1	1380942	QRZADRCBMRTNFR-IUMDFAGCSA-N	527.646	3.653	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21)Nc1ccc(O)cc1	2078545	ZVBCJZPPCFDOID-VUUXHMSQSA-N	503.352	3.730	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1cccc(OC)c1OC	2125755	HQLWZAAPKQUHCO-MZANGIHLSA-N	570.623	3.682	0	40	KHAB	
Cc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc2C1=O	2654909	XXHIKKOKEJNIFM-UHFFFAOYSA-N	513.535	3.639	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)ccc1Cl	3229534	ANTJFPXKBCUPBZ-UHFFFAOYSA-N	552.078	3.830	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1	6973696	DKXWFEKZJWEXRC-FQEVSTJZSA-N	513.645	3.731	0	40	KHAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)c1	8693902	LRBNZMYAKDJZEM-UHFFFAOYSA-N	504.568	3.585	0	40	KHAB	aggregator
Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	12497903	FEMQOLBSYYJZTA-UHFFFAOYSA-N	517.604	3.972	0	40	KHAB	
O=C1COc2ccc(C(=O)COC(=O)c3cccc(S(=O)(=O)Nc4ccc(Cl)cc4)c3)cc2N1	12693026	IPJBKBAGDOTTHK-UHFFFAOYSA-N	500.916	3.511	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1F	12710511	BNNRYNSMBVAGSC-FXTIPPFDSA-N	505.587	3.523	0	40	KHAB	
O=C(CSc1nc2ccccc2n1CC(=O)Nc1ccc(C(=O)O)cc1)Nc1ccc(C(=O)O)cc1	16545223	OQRQEYXYKSGCSW-UHFFFAOYSA-N	504.524	3.802	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc(C(=O)c4ccc(Cl)cc4)cc3)CC2)cc1	19908903	XVXGAPQOHGCXRX-XMMPIXPASA-N	529.058	3.626	0	40	KHAB	
Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCC2)c2cccc(C(F)(F)F)c2)cc1	20097711	GQJCTJQUFUDQIV-BHVANESWSA-N	523.577	3.793	0	40	KHAB	
CC(C)c1ccccc1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	84466239	ANJWGYQQGXYHGI-QHCPKHFHSA-N	501.627	3.617	0	40	KHAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3Br)cc2)nc(OC)n1	97940276	VNEVQJDSXAOBFU-UHFFFAOYSA-N	602.261	3.837	0	40	KHAB	
NC(=O)N1CC[C@H](n2c(=O)[nH]c3cccnc32)C[C@H]1[C@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O	100252658	IGPJIPJVBAUGIU-MJEZEWASSA-N	566.531	3.672	0	40	KHAB	
COc1ccc(CN([C@@H]2CCCC[C@@H]2C)S(=O)(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1OC	100328415	MFILXZLBOLYRRX-UWDQQESISA-N	566.742	3.931	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)c1	100337883	VMECILDEQCLJKW-YZNIXAGQSA-N	541.652	3.856	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)c1	101385506	POZRZOQTBBSMDJ-GBXYDCMPSA-N	526.980	3.998	0	40	KHAB	
COc1cc([C@H]2[C@@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC(C)(C)OC3=O)ccc1OC(C)=O	103531915	YVVHXEQKDFVAFJ-KMDXXIMOSA-N	548.592	3.915	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n2[C@H]1c1ccc(OC)cc1	105498668	TUDUGQQBPNJLTE-JYWRCUDFSA-N	563.857	3.928	0	40	KHAB	
C[C@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	108871182	PAYASKFREBQNNI-JHCRBYMJSA-N	554.738	3.708	0	40	KHAB	
CCOC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)o2)ccc1Cl	214657551	DLQJABGJNJXHST-XDHOZWIPSA-N	504.948	3.672	0	40	KHAB	
Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1	222798364	JNCRDWWMAWPUOC-UHFFFAOYSA-N	507.612	3.978	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222885327	HCCCYXCOYFCJKK-MUUNZHRXSA-N	549.693	3.803	0	40	KHAB	
COc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1	223016186	YKOBOPXDVDCRGQ-IARZGTGTSA-N	545.680	3.749	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223278057	MKGSIUIQSPZPRK-HXUWFJFHSA-N	521.655	3.714	0	40	KHAB	
CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223532873	LQINCAGNEFTONR-GDLZYMKVSA-N	549.693	3.975	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	223721245	RDJQYBIVJHSOPA-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223810045	UQYAJQXWJMYYAN-NRFANRHFSA-N	515.676	3.554	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223884056	DNCPLCDUFRJUJC-KRWDZBQOSA-N	513.582	3.594	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223990331	DHVFWHLWXKWWOZ-QFIPXVFZSA-N	553.681	3.594	0	40	KHAB	
Cc1cc(C)cc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1	224090007	XCRIZHVHYJBDGQ-UHFFFAOYSA-N	509.466	3.803	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224122992	QOFACNGZQIJUMW-IBGZPJMESA-N	524.083	3.613	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	224597138	HHJWIRZWBYSVKD-SANMLTNESA-N	507.656	3.868	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224750594	QOUXHTOQSBMHRR-HSZRJFAPSA-N	505.656	3.788	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1	224939604	JPZQGEWZWNIXGD-MHZLTWQESA-N	555.672	3.765	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	225415375	GPRJPKPCFIEBGK-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225467045	MIIMYHFQGBASHW-QFIPXVFZSA-N	551.665	3.595	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225470193	VOTUSVSRIHGZBL-WIYYLYMNSA-N	524.083	3.837	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC(C)C)c2ccccc2OC)cc1	225657971	WRMZXNAKKIUPLY-QFIPXVFZSA-N	583.707	3.850	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1Cc1ccc2c(c1)OCO2	229982235	HTKSYLRHCHFDLG-QWPFQWAGSA-N	554.990	3.713	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260856987	GLZRPBBQVGSFDA-HHHXNRCGSA-N	537.682	3.626	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	260938735	ZCWDYEFLZKWJHK-GOSISDBHSA-N	512.047	3.743	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(Cc3ccccc3)CC2)cc1C	408551272	JUHWBMTXZMEDHZ-UHFFFAOYSA-N	521.683	3.581	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc(C(=O)OC)c1	408622308	BVLUUZZYOUERQK-UHFFFAOYSA-N	514.531	3.541	0	40	KHAB	
Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)N1CCN(c2ccccc2F)CC1	408680492	ZLBHXUAHDOCJSJ-UHFFFAOYSA-N	501.555	3.802	0	40	KHAB	
Cc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)cc1	408695953	WPSNFEMYYUOYDA-UHFFFAOYSA-N	507.678	3.745	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(OC)c(Cl)c3)S(C)(=O)=O)cc2)c1	408711133	OLNBTVZSUGGZHH-INIZCTEOSA-N	598.099	3.960	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408830241	OZCBYFCGNCEEOM-RTOMEVGKSA-N	615.502	3.811	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(I)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	408860958	JLDXJVKLHPCZFN-RPXHZFJKSA-N	659.296	3.776	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	408928282	ZDTZTANZCUTFFJ-JDKSNUEYSA-N	612.660	3.606	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1I	408939849	UNNYNUGZWSTGCP-VPVLBGOXSA-N	818.424	3.967	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409016821	ACIPNMFGVGJXKO-BXYCGAKUSA-N	609.502	3.560	0	40	KHAB	
COc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccc(I)cc1	409057021	OKBWUZQZILGLHC-VGOFMYFVSA-N	529.128	3.822	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccccc2)c1	409134742	XLHIGJHWUHTDNT-UHFFFAOYSA-N	501.630	3.533	0	40	KHAB	
COc1cc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCCn1ccnc1	585272455	NHKJRFLPBWPIKK-SANMLTNESA-N	502.011	3.657	0	40	KHAB	
CN1C(=O)N(CC(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)C(=O)C12CCCCC2	643557650	VIMJNLOOOIFJPF-UHFFFAOYSA-N	538.689	3.504	0	40	KHAB	
CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3nonc3C)Cc3ccccc31)N2Cc1nccs1	643578005	KYZVTLQPFKSCLR-YADHBBJMSA-N	508.648	3.586	0	40	KHAB	
COc1c(-c2nn3c([C@H]4CCCN(S(C)(=O)=O)C4)nnc3s2)cc2ccccc2c1Br	1505838430	HZONPIUWUKUFBN-ZDUSSCGKSA-N	522.450	3.916	0	40	KHAB	
O=C(CC[C@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1	2965571	APTRSTSCRHALAU-LJQANCHMSA-N	516.545	3.664	0	40	KHAB	
NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccccc3c3nc(CCc4c[nH]c5ccccc45)nn23)cc1	2968854	GYGHWCOBVUSEJQ-UHFFFAOYSA-N	585.715	3.642	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1	7059719	KTNPMLUARJAFAC-JOCHJYFZSA-N	525.606	3.809	0	40	KHAB	
CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n21	8452510	UJEQFEJDBPXJDP-GOOXQAOHSA-N	522.623	3.604	0	40	KHAB	
Cc1cc(C)c2c3ccccc3n(CCNC(=O)c3nnsc3N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c2n1	8771161	ANPIUQXFTIWTPF-UXHICEINSA-N	539.665	3.873	0	40	KHAB	
COc1ccc(CCN2C(=S)N(c3ccccc3)C(=O)[C@@H]2CC(=O)NCCc2ccccc2)cc1OC	9008513	QGWGFFAWLYTNGB-DEOSSOPVSA-N	517.651	3.998	0	40	KHAB	
Cc1cccc(-n2c(CNC(=O)COc3ccccc3)nnc2SCC(=O)Nc2nccs2)c1C	9404956	ABDAOUAHDOGPFC-UHFFFAOYSA-N	508.629	3.767	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)cc1	9673573	YSPYAIMHXYQDJE-UHFFFAOYSA-N	514.629	3.923	0	40	KHAB	
COc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1OC	12545530	VUAJRKGPPHDMSA-UHFFFAOYSA-N	527.618	3.626	0	40	KHAB	
CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C2(c3ccc(Cl)cc3)CC2)CC1	12547050	HXECABCCBORLOL-UHFFFAOYSA-N	517.095	3.937	0	40	KHAB	
NC(=O)COc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2ccco2)cc1	13513006	STCKQNZMPGOUPE-RUZDIDTESA-N	503.580	3.905	0	40	KHAB	
COc1cc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc4C3)c(=O)[nH]c2cc1OC	20080597	ZMGZMMFBUNFKJQ-HHHXNRCGSA-N	526.572	3.867	0	40	KHAB	
CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(Br)cc3)[nH]c2=O)cc1	46016428	MZFGZRANFCTPHE-UHFFFAOYSA-N	508.419	3.658	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(Cc2ccc(C)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1	57642791	KEQAMRPHTNOKIE-UHFFFAOYSA-N	524.581	3.811	0	40	KHAB	
CCOC(=O)COc1ccc([C@@H]2C(C(=O)OCC)=C(C)N[C@H]3S/C(=C\c4ccc5c(c4)OCO5)C(=O)N32)cc1OC	100305044	XKCBZWPJVIJMKF-BUMDZLNUSA-N	582.631	3.747	0	40	KHAB	
CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N(CCCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O	100371282	YEEHIGKUNFDJSD-LJAQVGFWSA-N	559.715	3.864	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222611191	ILTJVFSJKUKWRY-DEOSSOPVSA-N	618.550	3.618	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	222847798	JWSRVMHXTOLQRZ-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	223384673	QSLKLDVZNIDWJD-AREMUKBSSA-N	583.707	3.770	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	223524092	JQFOATMFYUSZDU-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223942918	MSEFXMTWACXXDP-CQSZACIVSA-N	612.317	3.917	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224190614	ROTHWNWRHGPSAR-DEOSSOPVSA-N	525.671	3.786	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224376472	XCTWKSYFUIBVON-IBGZPJMESA-N	518.438	3.842	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224722218	RVFWWXVFIXGOJB-QFIPXVFZSA-N	512.047	3.825	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225159757	BTNSAVMWTAXLFX-SFHVURJKSA-N	507.603	3.597	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	225191253	ODTMNPKACCCLOT-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225394715	OUSKNAWLAWUWSX-ZWKOTPCHSA-N	554.507	3.556	0	40	KHAB	
CNc1nc(-c2ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c3cc(Cl)ccc3OC)c2)cs1	226075773	HEJOVWYXPDOASC-UHFFFAOYSA-N	511.025	3.782	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	260572186	KLZPCCVUKDVAIX-JOCHJYFZSA-N	583.707	3.770	0	40	KHAB	
Cc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C	260776906	YDBSLKMEGJPVAC-HSZRJFAPSA-N	501.693	3.834	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1	260860155	HPTSOROWGVTMGE-HHHXNRCGSA-N	521.683	3.926	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260921118	STPZCTLQNWECCX-JOCHJYFZSA-N	517.692	3.739	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1	408625567	VNIVCLIVHMKUCG-UHFFFAOYSA-N	512.584	3.941	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408818840	ZBQCSAICHRCFMA-CWJUKMOQSA-N	633.723	3.650	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	409024066	TUZSGTQUWFJSEW-XSZPGNIMSA-N	506.624	3.842	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC(C)C)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032667	MGHTVLJWZDEZDM-STEKTNRRSA-N	624.712	3.545	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	409155269	QIAPSQIDCSHGMI-XNOUSZLFSA-N	674.175	3.835	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OC	409250486	MHYLMNDILDNVFL-WOJGMQOQSA-N	602.447	3.537	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl	409391519	ODQYMTMRBZAYAJ-UHFFFAOYSA-N	500.960	3.896	0	40	KHAB	
O=C1CCCCCN1CCCOc1cccc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)c1	585274507	ZICJDKRGWLDZCC-MUUNZHRXSA-N	500.611	3.640	0	40	KHAB	
Cc1cnn(CC(=O)N2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N(C)Cc3ccccc3)C2)c1	585287101	SRLMMMNQKDSRFL-HHHXNRCGSA-N	511.022	3.570	0	40	KHAB	
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(N2CCC(Oc3ncc(C(F)(F)F)cc3Cl)CC2)CC1	618256901	NJVCFTYRUXFJHX-UHFFFAOYSA-N	536.020	3.801	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2ccc3nc(C)c(C)nc3c2)Cc2ccccc21	643554240	DKDWCKLXCMDPRU-UHFFFAOYSA-N	503.647	3.983	0	40	KHAB	
COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)Cc2csc(C)n2)Cc2cc(F)ccc21	643572244	CMHAIWSYXYSESM-UHFFFAOYSA-N	504.672	3.893	0	40	KHAB	
CC(C)c1nc(N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c2c3c(sc2n1)C[C@@H](C)CC3	1372090	OJQFFQYUIYWUQA-HNNXBMFYSA-N	512.661	3.987	0	40	KHAB	
COc1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)N3CCN(c4ccccc4OC)CC3)no2)cc1	8623705	NCUDUTWJAWTUPN-GOTSBHOMSA-N	504.631	3.866	0	40	KHAB	biogenic,in-vitro
CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CCN1CCN(c2ccccc2OC)CC1	9461351	NWXTYJJICLPGDN-UHFFFAOYSA-N	510.591	3.521	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc([C@H]4SCC(=O)N4Cc4ccco4)cc3)CC2)cc1	10288463	OBRXPJOJDDWVLM-AREMUKBSSA-N	525.652	3.509	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(C)cc1	12481504	DHMNRUCIUADPTQ-OUTSHDOLSA-N	527.625	3.814	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)cc1	12705276	ABTKXJJBUYMIOU-HSZRJFAPSA-N	521.643	3.978	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1OC)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13024072	ZBQZPZIHKOOSGF-FNZWTVRRSA-N	523.634	3.502	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4nnc(-c5ccc(C)cc5)o4)cc3)CC2)cc1	14157508	IVEZYBDUFJDBGS-UHFFFAOYSA-N	518.595	3.867	0	40	KHAB	
COCCN(CCOC)C(=O)COC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccc1	15913895	SNBSMPFRWBGBRD-UHFFFAOYSA-N	508.600	3.736	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(C)cc2)cc1OC	20028454	PFSMKQSOGZJXFF-UHFFFAOYSA-N	523.655	3.552	0	40	KHAB	
CCOC(=O)C[C@@H]1C(=O)[C@@H](CC(=O)OCC)[C@@H]2N[C@@H]1c1ccccc1OCCOCCOc1ccccc12	33821906	ATUVYQJPDSLKFI-SHRQFBHGSA-N	525.598	3.568	0	40	KHAB	
CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	33937096	IZLRCQBMTOWACV-ISKFKSNPSA-N	516.602	3.884	0	40	KHAB	
COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)c(=O)[nH]c2cc1OC	57640365	CJERUCNFVSMTAG-UHFFFAOYSA-N	518.574	3.578	0	40	KHAB	
COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	97945573	SZIKFQMGBLXQGX-UHFFFAOYSA-N	531.631	3.594	0	40	KHAB	
COc1cc(C(=O)N2CC3(C)CN(C(=O)c4cc(OC)c(OC)c(OC)c4)CC(C)(C2)C3)cc(OC)c1OC	100040384	HCZPTRNBNMPSBN-UHFFFAOYSA-N	542.629	3.753	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccc(C)o2)cc1	100276118	BNZBJDMKPFJYKL-HHHXNRCGSA-N	576.654	3.952	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C3CCN(Cc4ccccc4)CC3)[C@@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)o1	100277862	FYPNTCQGIUUMQK-VAVYLYDRSA-N	603.749	3.833	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)cc1	100289682	CSPYAIZPRWPHDW-DEOSSOPVSA-N	549.653	3.741	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	216320181	ZFWNJMHWVLGWBJ-UHFFFAOYSA-N	532.084	3.529	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC)c2ccc(C)cc2)cc1	222799832	AYTHXLDBPNOSHA-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222845539	YHGHKNNYIFVPFX-LJQANCHMSA-N	620.124	3.733	0	40	KHAB	
O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NCCSc1nc(-c2ccccc2)n[nH]1	222864968	QMDXDNXKEHGKOE-UHFFFAOYSA-N	521.668	3.791	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	222940714	ZAMIGIDZELPHIC-OAQYLSRUSA-N	511.619	3.883	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222963180	YQNDQRXJINGFOI-HXUWFJFHSA-N	557.644	3.592	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223071796	NWHSTMFWBFNOHZ-KRWDZBQOSA-N	543.608	3.812	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223331243	MLGZXBQEWKLBFK-JOCHJYFZSA-N	524.083	3.837	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223467541	PYDJADVDCXUPOR-SANMLTNESA-N	525.646	3.676	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223852593	BBMYQYJBNMSWBV-KRWDZBQOSA-N	514.475	3.930	0	40	KHAB	
CCOc1ccccc1N(Cc1ccc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1)S(C)(=O)=O	223885224	SIPNOHIQUKJPCW-IBGZPJMESA-N	530.668	3.946	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224407552	OMFLASPHHWPVDM-QGZVFWFLSA-N	572.511	3.720	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224597948	OMBBQLUZGQJEND-SANMLTNESA-N	529.703	3.962	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224605687	OXQGNSPUEWKPOQ-RUZDIDTESA-N	501.693	3.957	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224642183	HVBFGBXSTTUAKG-XMMPIXPASA-N	501.693	3.957	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(=O)(=O)c1ccccc1	224710068	GZLGANZAHCPMDB-UHFFFAOYSA-N	528.074	3.992	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225610099	AMDGNJZQOXLKSW-MRXNPFEDSA-N	540.469	3.860	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225691304	HOJOEQRGFLQMFM-FQEVSTJZSA-N	521.655	3.570	0	40	KHAB	
COc1ccc(N(CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	226012097	ZNSURNMGUSMBJE-UHFFFAOYSA-N	574.652	3.592	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCNS(=O)(=O)c1ccc(C)cc1)c1ccc(C)c(Cl)c1	226058160	JIISPAVAQDTCOH-UHFFFAOYSA-N	580.128	3.564	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1	260813086	UTNRKQBLZJHURQ-JOCHJYFZSA-N	557.713	3.789	0	40	KHAB	
COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@H](C)C(=O)NCC(C)C)cc1	260877810	GXVACZCNKAVZTC-OAQYLSRUSA-N	525.671	3.658	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260962774	LGZIPRXGBMVCSL-GMAHTHKFSA-N	517.692	3.800	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(I)cc2)CC1	408557234	FSOFRWPTFIXHNE-UHFFFAOYSA-N	534.803	3.993	0	40	KHAB	
COc1ccc(NC(=O)C2=C(C)N=C3N=CNN3[C@H]2c2ccc(OC)c(Br)c2)c(OC)c1	408617040	BGHYJGTWRXARAD-FQEVSTJZSA-N	500.353	3.647	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1	408657271	OSMKHQVHGOGOCW-NRFANRHFSA-N	524.570	3.599	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)cc1	408690254	UOFKSXMWCGIUOX-NLSFWIRASA-N	506.555	3.975	0	40	KHAB	
Cc1c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)ccc(Br)c1Cl	408691055	XWGRJIQGCMPFNL-AWEZNQCLSA-N	535.778	3.981	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1	408711290	FCZCZKLIJQYMOZ-IBGZPJMESA-N	531.656	3.906	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	408714331	OMYIKDMZMUGHHF-QGZVFWFLSA-N	560.525	3.958	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409087218	BHIZJDBUSUYYMC-KIHONOKQSA-N	573.465	3.674	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(Br)c1OC	409145792	PRELSMFAYNRYTO-DEDYPNTBSA-N	562.442	3.978	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)N5CCCC5)c(OC)c4)c(=O)n32)c1	409157766	WKHGYJXDXFNILX-DTDQMKFYSA-N	638.746	3.892	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc(Br)c1O	409197431	FGJGKVMQAPFTCT-XDHOZWIPSA-N	548.415	3.675	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C1=O	409234703	XKLVAZICZINLHK-HYARGMPZSA-N	501.495	3.504	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cl)c(Cl)c1	409254342	YWYUQLBOVCDMTO-UHFFFAOYSA-N	534.487	3.963	0	40	KHAB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC	409272004	XNCIJKZICKOTHY-DJKKODMXSA-N	565.398	3.693	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1	409338936	CHMXDVJUTYFNLQ-WQRHYEAKSA-N	566.373	3.908	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2C)cc1	409356430	GPUANQYUJFIVPF-UHFFFAOYSA-N	522.414	3.959	0	40	KHAB	
COc1cc([C@H](CC(=O)NCCC(=O)N2CCCC[C@H]2c2cccnc2)c2oc(C)cc(=O)c2O)ccc1O	604405253	QBVRHZRYMRGTFE-VXKWHMMOSA-N	535.597	3.545	0	40	KHAB	biogenic
CC(C)n1cnc(S(=O)(=O)N2CCC(N3CCN(c4ncc(C(F)(F)F)cc4Cl)[C@@H](C)C3)CC2)c1	618256241	GODMQBDPHSKHSD-INIZCTEOSA-N	535.036	3.895	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)S(C)(=O)=O)cc1	659833	ZRUXLLAALZGNBO-UHFFFAOYSA-N	531.656	3.908	0	40	KHAB	
CCOc1ccc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	933681	YWRCNTORMWCFRZ-HSZRJFAPSA-N	522.689	3.630	0	40	KHAB	
COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC(C)(C)CO)c3)c3ccccc23)cc1C(N)=O	2322417	IBWLZPWYZWXMIK-UHFFFAOYSA-N	535.626	3.506	0	40	KHAB	
Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)O[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc12	2629526	XXOXAIWHCQKRNW-QGZVFWFLSA-N	572.640	3.739	0	40	KHAB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC	3259572	PRCAGLWGTVZPJW-JXMROGBWSA-N	558.012	3.699	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(F)cc2)c1	6134187	LRAPOGPNESWUGH-OAQYLSRUSA-N	513.595	3.522	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1)OCO3	6445549	MRKJEHGEJNOPEN-UHFFFAOYSA-N	510.499	3.516	0	40	KHAB	
COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OC)c(COc4ccc(F)cc4F)c3)c(=O)n12	8455091	UVSQUCUAKAUHNI-OOUWYUOGSA-N	578.593	3.725	0	40	KHAB	
CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)c2C(N)=O)C1	8881247	UXWBQXKIOMCNSQ-UHFFFAOYSA-N	512.657	3.693	0	40	KHAB	
CCN1C(=O)c2cccc3c(NC(=S)NC(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)ccc1c23	9404976	WFRLNBSULGWQTL-UHFFFAOYSA-N	508.625	3.731	0	40	KHAB	
COc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(Cc3ccc(F)cc3)c2=O)cc1OC	9616453	BTWAYNWTBOQTPR-UHFFFAOYSA-N	519.573	3.507	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c(C)c1	10447178	XOFCWWPYCCXHQS-UHFFFAOYSA-N	510.568	3.777	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	12479887	PUAPXHFHBARXEZ-YIXXDRMTSA-N	501.562	3.636	0	40	KHAB	
COc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	20483557	FVJUHSMVZXJMMT-QGZVFWFLSA-N	500.548	3.678	0	40	KHAB	
Cc1cccc(C)c1OC[C@H](O)CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1	25702247	IFNAGGBQKGXCPA-GOSISDBHSA-N	506.974	3.722	0	40	KHAB	
Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCCC2)cc1C	40476198	MZKXFIMTHYFYOP-UHFFFAOYSA-N	501.649	3.722	0	40	KHAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCCSc1nc2ccccc2s1	97954069	UPIOUJRHAILFFP-UHFFFAOYSA-N	547.710	3.538	0	40	KHAB	
O=S(=O)(c1ccc(OC[C@H](O)CN2CCCCCC2)cc1)c1ccc(OC[C@H](O)CN2CCCCCC2)cc1	97998441	HDBJJWZSDLMCGS-CLJLJLNGSA-N	560.757	3.751	0	40	KHAB	
O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1	100250667	IVPWWFHOTANUBG-UHFFFAOYSA-N	528.472	3.989	0	40	KHAB	
COc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c2)c1	102866409	MIGLHMZWNTYZNX-ZBLYBZFDSA-N	513.660	3.995	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCC(=O)c3ccc4c(c3)OCCO4)ccc2OC)cc1	102994160	NTRRIJJYKKOSKD-UHFFFAOYSA-N	526.567	3.877	0	40	KHAB	
CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccccc4I)cc3)nn12	105304046	LJHKMVOCVYHWKU-UHFFFAOYSA-N	548.435	3.824	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	216266091	VJTJUCBPEZHAON-NRFANRHFSA-N	564.502	3.538	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222378469	PWJRXNIGVCGGQV-JOCHJYFZSA-N	523.655	3.503	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222406284	NPKJIVIZTGPNKV-VWLOTQADSA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	222512253	YQMPXLOWLMFRIK-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	222609342	FUHBHUHOUKUGDV-SFHVURJKSA-N	518.010	3.838	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	222702560	VSEQQJDZSDNTDD-CQSZACIVSA-N	520.866	3.885	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222821704	KZAYFJHMKGCRHF-OAQYLSRUSA-N	554.507	3.556	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222843133	ZOVMVFCYHHTPSK-QHCPKHFHSA-N	533.691	3.582	0	40	KHAB	
COCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222865001	JNPMFNAGWKLGEW-HXUWFJFHSA-N	575.634	3.714	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223342376	HDNJRLADFIOWMU-HXUWFJFHSA-N	514.475	3.930	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223750595	MUWYFJICOUJOSK-IBGZPJMESA-N	590.073	3.999	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223991545	JTCZLWPJMRZIDO-AREMUKBSSA-N	507.656	3.619	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224026395	PHOFCFIUXMQINU-NRFANRHFSA-N	515.676	3.554	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	224059145	NOJLZLFUBAUSOT-QHCPKHFHSA-N	507.656	3.786	0	40	KHAB	
Cc1ccc(OCCNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1Cl	224143400	NTNQPQDEQFGKBR-UHFFFAOYSA-N	528.074	3.964	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2ccccc2C)cc1	224545148	BZILPYXJYTZPCT-UHFFFAOYSA-N	507.656	3.647	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224660676	XHCOBDKHPMJNKL-HSZRJFAPSA-N	508.084	3.849	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224660907	UPTOVIDHBLSIFR-RUZDIDTESA-N	501.693	3.975	0	40	KHAB	
COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(OC)c2)c1C	225423985	RNFQFBHJLQVACV-BJKOFHAPSA-N	529.688	3.704	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225433543	YQTGXVVSUQRRAE-RBUKOAKNSA-N	538.508	3.590	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225649030	UUEGFQFXKSBLLJ-MUUNZHRXSA-N	609.745	3.789	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)c1	226026502	GHHUBHOLOAZSKA-UHFFFAOYSA-N	580.526	3.804	0	40	KHAB	
CCn1nc(C(C)C)cc1C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCOCC2)C1	257223557	DXXNVMJEJQYRQC-CYFREDJKSA-N	503.043	3.838	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	260856031	JASZNLJWAYIQSG-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
COC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc(C(=O)OC)c1	408582347	CMXDZJPKVHHCIS-ZDUSSCGKSA-N	529.398	3.606	0	40	KHAB	
CC(C)(C)c1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1	408654562	KGRPCCZRASFDAD-MRXNPFEDSA-N	505.493	3.678	0	40	KHAB	
C[C@@H](NC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1	408704675	RGEUOIPKLJFXRW-RTBURBONSA-N	523.611	3.742	0	40	KHAB	
CCCN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O	409236100	RAIFCGVPEKTNTO-LICLKQGHSA-N	536.322	3.880	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OC	409268958	BXRYOTXCYHICGX-WQRHYEAKSA-N	555.447	3.694	0	40	KHAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3nc(-c4ccc(C)cc4)cs3)n2C)cc1	409363389	WLKMXHJYXLWHMP-UHFFFAOYSA-N	522.656	3.845	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccccc4F)c(I)c3)C2=O)o1	409399629	KHMLASYSTWRCRQ-ODLFYWEKSA-N	619.343	3.920	0	40	KHAB	
COCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)CN2CCN(C(C)C)CC2)Cc2ccccc21	643571820	MIRMOCSNYZNDKC-UHFFFAOYSA-N	584.205	3.970	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	666173	SBBZIDLIOSRRPD-ZGOFBEGVSA-N	588.638	3.862	0	40	KHAB	
CCCCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3Cl)c2=O)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	1898919	RDSTXYXXFQHPHU-GRTQGXPSSA-N	559.471	3.637	0	40	KHAB	
COc1cc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3cc4c(cc32)OCO4)cc(OC)c1	2687805	KUPFRWGYOBLLBJ-UHFFFAOYSA-N	500.507	3.926	0	40	KHAB	
CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCN(C(C)C)C3)cc1	2725208	NEMFHAZJKSQGOM-UHFFFAOYSA-N	506.694	3.547	0	40	KHAB	
CCOc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2cccc(OC)c2)cc1	3297859	JCXOFCOXXDRAGO-UHFFFAOYSA-N	539.639	3.720	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)ccc2C)c1	3376333	HXHLOTZJJVFSTN-GOSISDBHSA-N	510.568	3.695	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N	6445445	CRYBUHCQVIOAIA-QHCPKHFHSA-N	532.601	3.958	0	40	KHAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2cc(OC)ccc21	9279855	LWEZOAHCLHQPPG-BGQJIPHFSA-N	503.646	3.662	0	40	KHAB	
CC1CCN(CCCNC(=O)CCc2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)CC1	9831533	LUTZNNZMAWSJCA-UHFFFAOYSA-N	521.065	3.917	0	40	KHAB	
C[C@@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1ccc(N2CCOCC2)cc1	12538340	FNVUPBNIFISMSN-OAHLLOKOSA-N	501.992	3.692	0	40	KHAB	
Cc1ccccc1-n1c(SCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)nc2ccccc2c1=O	12582352	LAOKIPGVCOYAHV-UHFFFAOYSA-N	508.625	3.675	0	40	KHAB	
COc1ccc([C@@H](CC(=O)NCCN2CCOCC2)Sc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1	22608762	XSIFTPNPOCKPOT-OAQYLSRUSA-N	502.040	3.806	0	40	KHAB	
COc1ccc(-c2cc(NC(=O)c3cc(-c4ccc(OC)cc4)on3)n([C@H]3CCS(=O)(=O)C3)n2)cc1	80345575	FXQVIJCFLPRYBJ-SFHVURJKSA-N	508.556	3.834	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc(C(F)(F)F)c1	100294085	ZOYDMBGXTDSPSO-GPQNMMOKSA-N	567.586	3.602	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)c(OC)c1	100335614	LTZIOLGGGZAHLK-MNNSJKJDSA-N	543.624	3.827	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1cccs1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100377849	QHUMBJRYLLQRFZ-CLOONOSVSA-N	588.107	3.611	0	40	KHAB	
CCc1ccc(N2C(=O)NC(=O)[C@@](Cc3ccc(Cl)cc3)(CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1	100745643	WKUKGVKEJAITGE-WDCWYOMISA-N	559.066	3.995	0	40	KHAB	
O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1cccc(C(F)(F)F)c1	102253555	VJJLMAKAXQNDCR-MHZLTWQESA-N	593.650	3.768	0	40	KHAB	
C[C@H]([C@@H]1C[C@@H]2CC[C@@H]1C2)n1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1-c1ccco1	103059588	QJZKRFKDSWQKII-NNFUDEMPSA-N	501.634	3.914	0	40	KHAB	
Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2-c2ccc(F)cc2)cc1	103069749	KUJJRVPVCCCUFC-UHFFFAOYSA-N	596.710	3.821	0	40	KHAB	
Cc1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5ccc(S(=O)(=O)N(C)C6CCCCC6)cc5)CC4)nc32)cc1	150439966	WFKISBGMLFRPIL-UHFFFAOYSA-N	639.804	3.805	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	222702238	GUNXMUBGRXOVMQ-CQSZACIVSA-N	520.866	3.885	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222960601	XJNWFGUIBKNZSG-NRFANRHFSA-N	601.697	3.990	0	40	KHAB	
CC(C)(C)c1ccccc1OCCNC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223683661	KKLBMHYARBTIOA-UHFFFAOYSA-N	530.428	3.550	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223811832	JFYLOOFXLROZLI-HSZRJFAPSA-N	505.656	3.932	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223954357	UGKCQDFCEJHCQS-MRXNPFEDSA-N	636.350	3.763	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	224920467	BSUUWJWCWLHFIP-DEOSSOPVSA-N	517.692	3.603	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225367006	LVDQAVGBWHXVNB-RUZDIDTESA-N	517.667	3.891	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225580098	MDJQSOUOZRZBAK-RUZDIDTESA-N	572.525	3.910	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	226032152	QTKARVHFLVKXEZ-XMMPIXPASA-N	529.014	3.807	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3c4ccc(Br)cc4C[C@@H]3C)CC2)cc1OC	226074250	OHXMMUUIMCSKHQ-HNNXBMFYSA-N	523.449	3.845	0	40	KHAB	
C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn([C@H](c5ccccc5)[C@H]5CCCCS5(=O)=O)c4)c3C[C@@H]1C2(F)F	231428538	JNRFIKALOWSUBG-DAVFGYKESA-N	515.586	3.785	0	40	KHAB	in-vitro
CC(C)(C)NC(=O)[C@@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@]21O3	245230406	QUSLPIAADKCCHA-RWZIALJFSA-N	514.066	3.744	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]5[C@@H](c6ccc(F)cc6)c6sc(=O)[nH]c6S[C@H]54)[C@H]3C2=O)c1	253618420	AXFWFOFSPNAPJW-WWHNXTRJSA-N	549.649	3.996	0	40	KHAB	
CC[C@]12CC(C(=O)OC)=C3Nc4cc5c(cc4[C@]34CCN(C[C@@H]3O[C@@H]31)[C@@H]42)[C@@H]1[C@H](O5)[C@H](O)[C@]2(CC)CC(C(=O)OC)=C3Nc4c(cc(O)c(OC)c4OC)[C@]34CCN1[C@H]42	257528190	QZRIMAMDGWAHPQ-DDTOIDQBSA-N	794.902	3.997	0	40	KHAB	biogenic
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2c3ccc(Br)cc3C[C@H]2C)C1	260731300	DVBVVQXLSKVXAE-CABCVRRESA-N	511.413	3.975	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260807031	QTFPNKVJBYNYJP-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
O=C([C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CCN(c2ccc(F)cc2)CC1	408533927	RJRVMQDERWURGY-INIZCTEOSA-N	500.423	3.882	0	40	KHAB	
O=C(Nc1ccc(I)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1	408594763	PBZKNDWBQHNHEP-HXUWFJFHSA-N	506.365	3.820	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)Cc2ccccc2)cc1	408636399	PQUFSBXKIFXSDH-UHFFFAOYSA-N	507.656	3.621	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21)Nc1ccccc1C(=O)O	408673447	SFSSROYFZBGLSS-FPAXGFGJSA-N	531.362	3.722	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OC)c(Br)c4)c(=O)n32)cc1OCC	408931965	AGGYZIMPUQCFNX-TYBHGIAWSA-N	573.465	3.587	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c2=O)=N1	409151320	GBYHOFUPKBNXJC-HMXFMCBNSA-N	589.714	3.588	0	40	KHAB	
Cc1cc(C)nc(NCCC(=O)N2CCC3(CCCCc4ccccc4OCCCC(=O)N(C)C3)CC2)n1	643563764	SFXWSOVFJAEUKW-UHFFFAOYSA-N	521.706	4.548	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC(C)C)cc3Cl)c(=O)n2[C@@H]1c1ccc(O)c(OC)c1	684746	KQNXRBAOVXRLFM-QJWUKVPRSA-N	559.040	3.572	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2186385	VEWOVZNVOTYHSB-FSFYKJEYSA-N	570.623	3.682	0	40	KHAB	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1	3217932	VIBMRHMKSKDTMB-IBGZPJMESA-N	525.652	3.863	0	40	KHAB	
O=C(Nc1ccc(Cl)cc1)OCCn1nnnc1C1(NS(=O)(=O)Nc2ccccc2)CCCCC1	4195835	COHMURAPNGBSIZ-UHFFFAOYSA-N	520.015	3.681	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6076917	RNKOQDYRXYVZHA-RUZDIDTESA-N	574.663	3.694	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	6227834	JXIHTFIZMMAXKH-CINCIDGWSA-N	514.603	3.969	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	8438326	RYLRNKIDVVTOMW-WVWKGNOCSA-N	590.439	3.507	0	40	KHAB	
Cc1c(C)c2c(c(C)c1OS(=O)(=O)O)CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2	13883234	MTCJRDKAPLOLHD-YADARESESA-N	521.613	3.850	0	40	KHAB	in-vitro
COc1ccc(Cn2nnnc2[C@@H](c2cc3cccc(C)c3[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1	19941585	KWSKZMBTKOODBO-MUUNZHRXSA-N	521.625	3.792	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	20450572	DOLXEJPZHIOGIR-FQEVSTJZSA-N	523.036	3.719	0	40	KHAB	
C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1)c1ccccc1	20492067	PPFDZTPNJVEQFO-HXUWFJFHSA-N	507.612	3.592	0	40	KHAB	
Cc1ccc(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	32640215	JRZLIORMJPPWNA-IEBWSBKVSA-N	508.463	3.779	0	40	KHAB	
CCCCCOc1ccc(NC(=O)C(=O)NCCN2CCN(Cc3cccc(Br)c3)CC2)cc1	59483258	BPIHIDPZAIEUSQ-UHFFFAOYSA-N	531.495	3.891	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)cc2)n1	59522841	IGWORKCSMBNZRG-ROUUACIJSA-N	557.698	3.813	0	40	KHAB	
CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)C1	60028857	PMSWZGVOERGMQB-AWEZNQCLSA-N	569.027	3.617	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)ccc1OC(C)=O	97946255	ZFXGZJOLDMCEOE-FCVOFCDTSA-N	622.696	3.692	0	40	KHAB	
COC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1	100415224	CVDPHRSOWDYQTA-RUZDIDTESA-N	597.690	3.980	0	40	KHAB	
O=C(O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccc(F)cc2)c2sc(=O)[nH]c2S[C@@H]31	100922540	HUQSDAGSVNPKPE-ODWAURGVSA-N	516.616	3.694	0	40	KHAB	
O=C(c1ccc2c(c1)OCCOCCOc1ccc(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc1OCCOCCO2)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	150482269	RUDHEKPVEXODBM-DCSZGZOJSA-N	792.886	3.791	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OC(C)=O)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	163768812	PWXMAULOBUMYDQ-JZRHZWBPSA-N	758.328	3.662	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222488754	VUUIOTJSDXNJIO-QFQXNSOFSA-N	547.718	3.972	0	40	KHAB	
CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1	222664356	XVQLJPDFSNYRQZ-KRWDZBQOSA-N	505.040	3.962	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccccc2)C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1	222735450	POUMKVRVXZUXHX-QHCPKHFHSA-N	563.720	3.845	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223053148	NUDSDBZVMLSSAB-NRFANRHFSA-N	517.692	3.882	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223099205	ISUMOIPSSQFKMB-HHHXNRCGSA-N	521.683	3.846	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223294693	NFYMKXJSMVGYMR-RUZDIDTESA-N	558.100	3.891	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223672863	TXUWXOYVGFLUPB-QHCPKHFHSA-N	533.691	3.502	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	223882353	PGQZSOHXKJPEDZ-OAQYLSRUSA-N	505.656	3.932	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224049708	DMVRDRIPAWFBQX-NDEPHWFRSA-N	550.725	3.774	0	40	KHAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1	224565088	SUOLMZCVMOOIFO-UHFFFAOYSA-N	540.513	3.684	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2CN2CCCC2)c2ccc(F)cc2)cc1	224772409	CQBVUPSGRPEWSP-UHFFFAOYSA-N	511.619	3.942	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224827524	LSMMQCFNBOZAFU-FQEVSTJZSA-N	503.640	3.766	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224929431	OJHZOGJMHOEXIX-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NC(=O)COC)c2)c1C	225294069	KPTIMCXEXILJSS-FTJBHMTQSA-N	523.659	3.917	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225350816	YRZBBIPWVOESPN-HXUWFJFHSA-N	558.484	3.822	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	225474371	UKFHWMJGFXCWFH-GOSISDBHSA-N	562.461	3.947	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)c1	225658976	IXNQCWHJPJYMFS-NRFANRHFSA-N	541.645	3.972	0	40	KHAB	
CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H]([C@@H]5C4=O)[C@@H]4C[C@H]64)c3)CC2=O)cc1	226403970	JUSRNNUNIFANQZ-KIFLGWAVSA-N	512.562	3.601	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	260880143	BXRAVHHGVXIDNK-VGSWGCGISA-N	512.047	3.822	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)c(Cl)c2)cc1	408635415	ATNKMAORHBNTMK-UHFFFAOYSA-N	518.975	3.963	0	40	KHAB	
Cc1cc(NC(=O)CSc2nnc(CNC(=O)COc3c(C)cccc3C)n2C)ccc1Br	409063675	AXXHXFDSFLGHEY-UHFFFAOYSA-N	532.464	3.929	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@H]1c1ccccc1OC	409115291	IKWJKVNJRJYEMF-UYUFHXMSSA-N	565.651	3.724	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1	409123110	DVJIEZVKGCAZPO-LZYBPNLTSA-N	569.329	3.698	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)c(I)c2)C1=O)N1CCOCC1	409144422	FQZRMMCSGVVJQK-UDWIEESQSA-N	582.391	3.904	0	40	KHAB	
CCOc1c(I)cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)cc1I	409192557	DYUDGJHFDBJSLV-WDZFZDKYSA-N	557.151	3.939	0	40	KHAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3)C2)ccc1OCCCn1ccnc1C	585286881	JSPHRSDYAGHHDH-VMPREFPWSA-N	509.647	3.663	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(F)cc2)CCC(=O)N[C@@H](Cc2ccccc2)C1=O	1615157266	KAINLCUPWBPXPT-VMPREFPWSA-N	602.707	3.769	0	40	KHAB	
COc1ccc(CN2CCOC[C@](O)(COc3cccc(Cl)c3)C2)cc1OCCCn1ccnc1	2037931600	YNMVTOQHZVNUOM-SANMLTNESA-N	502.011	3.657	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1	906462	IUCULGPZFPLGQC-AREMUKBSSA-N	532.576	3.910	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1	1326920	XDAXEQSLSGRYIW-UHFFFAOYSA-N	528.544	3.642	0	40	KHAB	
COc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1S(=O)(=O)N1CCOCC1	2657211	SEONDLCRVLALLI-YCRREMRBSA-N	503.577	3.631	0	40	KHAB	
CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccccc1C	6501121	FPHDOGXTKLDMDM-QHCPKHFHSA-N	520.634	3.926	0	40	KHAB	
CC(=O)c1ccc(NC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1	9428644	PBBRWNVSAIELEW-UHFFFAOYSA-N	508.575	3.895	0	40	KHAB	
Cc1c(Cl)ccc2sc(N3CCN(C(=O)[C@@H]4CCCN4S(=O)(=O)c4cccs4)CC3)nc12	10187122	OVGVHEIZBPTEAH-INIZCTEOSA-N	511.094	3.822	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(C)cc1	12481512	DHMNRUCIUADPTQ-FUFSCUOVSA-N	527.625	3.814	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)c1	12483437	SPFGISNTHHXJFY-WNCULLNHSA-N	517.561	3.649	0	40	KHAB	
CC(=O)Nc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)c3)n2)cc1	13147591	MHMQGPLAGPUBLU-IYBDPMFKSA-N	514.629	3.819	0	40	KHAB	
Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1	13500661	ITVXSOCELMHKAW-NDEPHWFRSA-N	529.689	3.793	0	40	KHAB	
Cc1ccc(CN(c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)S(C)(=O)=O)cc1	22231801	CILDRHGMHUDBKJ-UHFFFAOYSA-N	507.656	3.684	0	40	KHAB	
Cc1[nH]nc2c1[C@H](c1cnn(C)c1)c1c(ncn3nc(-c4ccnn4COc4ccc(Cl)cc4)nc13)O2	22839320	KZGXDKPRNUSSBN-IBGZPJMESA-N	514.937	3.729	0	40	KHAB	
O=C(CCNC(=O)c1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	24766476	FEEFLZVXFZRLRQ-UHFFFAOYSA-N	508.438	3.772	0	40	KHAB	
CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](c3ccc(OC)cc3)N3CCOCC3)c2)cc1	38140765	KEGFBNVVYCBHPP-HHHXNRCGSA-N	539.654	3.698	0	40	KHAB	
Cc1ccc(C)c(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2F)c1	59671414	VDMOCAOYGWMPPV-PKOBYXMFSA-N	526.453	3.919	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3Br)S(C)(=O)=O)cc2)cc1	59888278	WWZWPSOADYSITF-UHFFFAOYSA-N	568.471	3.663	0	40	KHAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CCn4nc(C(F)(F)F)c(Cl)c4C4CC4)[C@H]3SC2)s1	97948868	CKRQORNBQAQCQR-SCLBCKFNSA-N	609.077	3.514	0	40	KHAB	
O=C(/C=C/C(=O)OCC(=O)N1CCC(Cc2ccccc2)CC1)OCC(=O)N1CCC(Cc2ccccc2)CC1	97982282	JBMCIPKDRGGFDQ-VAWYXSNFSA-N	546.664	3.592	0	40	KHAB	
COc1ccc(OC)c([C@@H](C(=O)NCc2ccccc2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	100363078	HZGZBTRUOVEILP-BTYSJIOQSA-N	543.624	3.514	0	40	KHAB	
CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)c3)CC2=O)cc1	100399202	JUSRNNUNIFANQZ-KFURQFSNSA-N	512.562	3.601	0	40	KHAB	
CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccc(C(C)C)cc3)c2=O)=C(C(=O)OC)[C@@H]1c1ccc(C(C)C)cc1	100689306	UOCGVQLJQAZWGC-VOGGAGISSA-N	546.689	3.797	0	40	KHAB	
COc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(C)cc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1	102415876	FRRRZBWHFBEORO-UHFFFAOYSA-N	552.074	3.789	0	40	KHAB	
Cn1c(N)c(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccccc2Cl)CCC3)c(=O)n(C)c1=O	103104441	MPKDZVDFGKERIB-VKAVYKQESA-N	544.995	3.784	0	40	KHAB	
O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1c(F)c(F)cc(F)c1F	103151416	GZUCNTPLJFNDCK-DNVKUUNQSA-N	550.472	3.914	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@H]1c1ccccc1	105500489	GTAKQOWOCIROQQ-ZDQFFALBSA-N	528.586	3.845	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	222661173	MBUHJERPQZENTQ-RUZDIDTESA-N	588.524	3.610	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222747951	ZGHBMNDKBOHWSS-CYBMUJFWSA-N	551.290	3.685	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222868088	BKTQTZYZMBHYRO-QFIPXVFZSA-N	543.608	3.812	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	222914388	FFYDBYWXNMEKRE-IBGZPJMESA-N	590.073	3.999	0	40	KHAB	
CC(C)CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223008661	CAGLYCHLUXINHO-HKBQPEDESA-N	607.773	3.889	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223125756	VJWJIUKKISBUQR-QGZVFWFLSA-N	520.866	3.966	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1ccc2c(c1)OCCO2	223373806	GFXFNYSARYDFSK-UHFFFAOYSA-N	515.632	3.659	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223567230	ZTFSZMSWOYQUEO-INIZCTEOSA-N	534.000	3.987	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223626272	ASNDPAJKBLTKEY-HSZRJFAPSA-N	533.691	3.502	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224219858	KINSUGJRSYUHDD-QHCPKHFHSA-N	517.692	3.883	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224378795	JOQFNAXLCHEASI-QGZVFWFLSA-N	561.507	3.935	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224467829	JSKODQSYUZMPRF-OAQYLSRUSA-N	514.475	3.866	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224492332	XFEAFWAMOYRFDR-LJQANCHMSA-N	518.438	3.842	0	40	KHAB	
COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1	224665099	YNZZVGYREBDKQF-KRWDZBQOSA-N	530.574	3.687	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224687026	PPTUPHUBZJLPMG-DEOSSOPVSA-N	536.094	3.888	0	40	KHAB	
O=C(NCc1ccccc1CN1CCCCC1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1	224823728	LMVMXYLHDBCPNQ-MHZLTWQESA-N	505.640	3.945	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	225024204	AXDBFPYAAMIXCR-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)C2CCCCC2)cc1Cl	226058585	ZMVRKQVZRCEHPR-UHFFFAOYSA-N	598.187	3.815	0	40	KHAB	
O=C(COc1ccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1)Nc1ccc(Br)cc1	256055576	LWDKYQLPRIGFDZ-MOSHPQCFSA-N	534.395	3.541	0	40	KHAB	
CC(C)Cc1cc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)on1	257311546	UJZLJNAAXFHHAJ-MHZLTWQESA-N	517.070	3.992	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260740964	NDLCYPKGMXBFJU-JOCHJYFZSA-N	517.692	3.882	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	260906959	FKUDXBYQRKAKEF-SJORKVTESA-N	514.475	3.946	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260912057	RBAZDTCTMDUTFK-QGZVFWFLSA-N	574.527	3.966	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc(F)c3)c(I)c2)C1=O	408548825	LRTUJAOYEOEPCC-LZYBPNLTSA-N	636.155	3.680	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c(C)cc1Br	408664367	ZLVXTOLGDAMBSA-HNNXBMFYSA-N	567.234	3.504	0	40	KHAB	
O=C(CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O)Nc1ccccc1O	408670284	ILZYTSBSXQRBGN-FGEXJBCWSA-N	503.352	3.730	0	40	KHAB	
Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)c1	408682392	XZVOZFMRRBOVOX-UHFFFAOYSA-N	509.594	3.904	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC(=O)OC)cc3Br)c(=O)n2[C@H]1c1ccccc1OC(C)C	408946944	ZQFBHQNTPJUVPQ-JSXXSUDDSA-N	659.555	3.908	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)ccc4OC(C)=O)c(=O)n32)cc1OCC	408947503	QGGDDCNJTLHTJD-NXAROGRYSA-N	601.475	3.503	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)cc3O)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409031807	BKBTXHLKIXMRRG-ZYDFGXJWSA-N	650.491	3.610	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3cc(Br)cc(I)c3O)C2=O)c1	409107329	RYBDUHVCFGHFNL-CHHVJCJISA-N	556.154	3.599	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1OC	409115289	IKWJKVNJRJYEMF-IECPXTFPSA-N	565.651	3.724	0	40	KHAB	
CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(N)=O)C2=O)ccc1Cl	409175857	VXFZYBSMXUYCOF-RGVLZGJSSA-N	546.001	3.836	0	40	KHAB	
CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(I)c(OC)c(OC)c2)C1=O	409198928	MNIOQHQCUVSFFZ-WWNSAXIVSA-N	505.330	3.686	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(Br)c1O	409204019	BLUGNKBVEUUJCS-CAOOACKPSA-N	521.345	3.610	0	40	KHAB	
COc1cc(C(=S)N2CCOCC2)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1	409251019	NWKOAGKIMHOXLX-UHFFFAOYSA-N	546.814	3.978	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(OC)cc3Br)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409336145	LWLIKGXZMAUNMJ-ITIZVALFSA-N	617.518	3.985	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(C)c(C)c2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409382501	NTYVDQSLKCWXBO-BJKOFHAPSA-N	521.522	3.795	0	40	KHAB	
CC(=O)N[C@@H]1[C@H](Sc2nnc(COc3ccc(C(C)(C)C)cc3)n2-c2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	504735720	BYJOESPFYGWQPX-RWUKFNQSSA-N	668.769	3.892	0	40	KHAB	biogenic
CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)NS(=O)(=O)c1ccc(Br)cc1	585265664	NZISGPYUXDTUKR-UHFFFAOYSA-N	515.433	3.873	0	40	KHAB	
CC(C)c1nccn1CCC(=O)N1CCN(C(C)C)CCCN(S(C)(=O)=O)c2cc(Cl)ccc2C1	643559890	HDQHNQXYGGLRFT-UHFFFAOYSA-N	524.131	3.959	0	40	KHAB	
CN1CCN(C(=O)CCCn2cncn2)CCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1=O	643567522	JPLBSFIZLJMDTQ-UHFFFAOYSA-N	524.625	3.704	0	40	KHAB	
CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)CN2CCN(C(C)C)CC2)Cc2cc(F)c(F)cc21	643581382	OPJOPDMRLNGXTJ-UHFFFAOYSA-N	521.697	3.567	0	40	KHAB	
Cc1ccccc1CCN(CC(=O)O)C(=O)[C@H]1[C@@H](O)[C@H](c2ccc(F)cc2)CN1C(=O)OCc1ccccc1	2037853971	IUYALZQLEPQSFN-ITHJLQSDSA-N	534.584	3.756	0	40	KHAB	
CC(=O)Oc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	2173904	ROJWTSCJXDYKFN-QCHPHUCNSA-N	510.999	3.766	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1	6076934	DADYIIQRWMRAEE-RUZDIDTESA-N	501.566	3.811	0	40	KHAB	
CCC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccccc1F	6500999	WNWSOFVQYQVPDN-FQEVSTJZSA-N	512.586	3.613	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1	8641486	LMYGFBDBZBEPME-UHFFFAOYSA-N	500.005	3.966	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC(C)C)c1	12623663	AYOBRTJSLAQQKD-UHFFFAOYSA-N	502.662	3.814	0	40	KHAB	
COc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC2CCCC2)c2ccco2)c1	12703736	XLESCXUSGBMOFB-DEOSSOPVSA-N	504.547	3.676	0	40	KHAB	
COc1cc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2C)ccc1OCC(N)=O	12732244	SSCLRRSPTJQWHS-UHFFFAOYSA-N	503.964	3.574	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N1CCC[C@H]1C(=O)O	12884502	AZJYINMKJJVQRG-BVSLBCMMSA-N	515.651	3.562	0	40	KHAB	biogenic
CCOc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)ccc1O	38145927	NAOWWTZJJXCZQM-MUAVYFROSA-N	559.623	3.614	0	40	KHAB	
CCCCN(CCCC)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2ccccc2OCC)CC1	67337003	CQOVDFOYFFUEQC-UHFFFAOYSA-N	519.712	3.855	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](CC(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712199	OZLXOQNGWOTNQH-HICLHYEGSA-N	548.599	3.692	0	40	KHAB	biogenic
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(N)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	97958902	GIOBGHIXIWNVOL-LUOGPBCWSA-N	671.772	3.996	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1	100277561	LGEBHUCTNZRCFT-YIXXDRMTSA-N	579.057	3.969	0	40	KHAB	
COc1ccc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2C)cc1	100870463	BRGUNRFYOARZJX-XQXJTASCSA-N	511.603	3.642	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(C(=O)O)cc4)c(=O)n32)cc1	101518000	LTIUFYVMOPWWMY-ZMIGGIFCSA-N	525.586	3.581	0	40	KHAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2F)C(C)C)CC1	102555152	WNMHUCCIVHAIFH-VXKWHMMOSA-N	570.703	3.929	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	163643116	XJVAJDNEUKIOBG-VVNKCDPRSA-N	692.528	3.744	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1	163756328	UOAGURSQJGYIRV-CVGPFBNFSA-N	632.476	3.727	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222781542	YRUNVJIKVQITJL-QFIPXVFZSA-N	543.517	3.938	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)c2ccccc2O1	222811193	KSHSFGDAHTXFCN-VWLOTQADSA-N	524.595	3.759	0	40	KHAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c(Cl)c1	222842582	AOOIWMDYQBRJBK-MHZLTWQESA-N	586.110	3.950	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223004481	XMPHMYQJNXFYBO-PMERELPUSA-N	593.746	3.643	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223015099	DXWKGYXEUBCIGM-HXUWFJFHSA-N	616.534	3.969	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H](c2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1OC	223401519	YIRFAJVQQNWEAC-MUUNZHRXSA-N	588.126	3.677	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223612135	QVYUQCMRLFCERA-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1	223813140	QKJQQTVBZPUEDV-IBGZPJMESA-N	506.068	3.745	0	40	KHAB	
C[C@@H](NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	223856101	PDKHJPNRSBABSA-CQSZACIVSA-N	507.461	3.821	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1	224300006	BZYLZXVDNWCUJJ-UHFFFAOYSA-N	564.085	3.734	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224316473	KCSZZGGJORAKKH-HHHXNRCGSA-N	597.709	3.919	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224770089	RTTKMOJHDXENNX-VWLOTQADSA-N	535.682	3.960	0	40	KHAB	
CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)c1ccc(S(C)(=O)=O)cc1	224818299	FRQLRMPIBQEYJV-MRXNPFEDSA-N	549.483	3.930	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	225393859	YKCMEZPXRXAEDM-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225601515	MPSLRTVEQHRIGL-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225605415	CSTLXMHATSWJLP-INIZCTEOSA-N	542.485	3.904	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225727046	AGRBEDHZIQBPMV-QFIPXVFZSA-N	538.508	3.856	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl	225804721	SQWHJCQVIQWRFJ-UHFFFAOYSA-N	564.110	3.766	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)c1	260774631	XXYKCJOAMOMUBA-JOCHJYFZSA-N	583.707	3.850	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	260890133	CVHLMUMJDPWQKG-NBGIEHNGSA-N	533.691	3.582	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260921389	UDERIKPKVBRYOX-JOCHJYFZSA-N	517.692	3.739	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	261099009	VRWBFUOSGQPOSZ-MOPGFXCFSA-N	538.508	3.856	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Br)c(C)c3)S(C)(=O)=O)cc2)c1	408547680	LELXNXPOTCSWFN-UHFFFAOYSA-N	612.524	3.980	0	40	KHAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	408701793	FVGUVDURXGUWKR-UHFFFAOYSA-N	506.024	3.629	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408770101	STDGYEDIYIZPRR-QJWUKVPRSA-N	587.492	3.895	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408977295	WRLGREKFHDWCIC-QKSFETHESA-N	522.623	3.604	0	40	KHAB	
CCOc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1	879706	SMMWIBZOZHLLEA-UHFFFAOYSA-N	510.660	3.857	0	40	KHAB	
COc1ccc(CCNC(=S)N(Cc2cccnc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1OC	891123	CWGLMERBDUTUDP-UHFFFAOYSA-N	546.649	3.831	0	40	KHAB	
COc1cc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2cc1OC	924893	VHQNOFQIHZDGKX-UHFFFAOYSA-N	540.569	3.847	0	40	KHAB	
CCOc1ccccc1CN(Cc1ccco1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	933648	BFCKMXAFYCLOOQ-UHFFFAOYSA-N	504.630	3.854	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O	1375619	CTWUMNNFLJCLPE-DEOSSOPVSA-N	502.619	3.891	0	40	KHAB	
O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1c(F)c(F)c(F)c(F)c1F	3233105	ASOUTRNXHDEGHP-UHFFFAOYSA-N	511.380	3.555	0	40	KHAB	
CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1	3450682	KMBXJCJMQFFAJL-UHFFFAOYSA-N	547.372	3.993	0	40	KHAB	
CSc1nc2ccc(S(=O)(=O)NCCNS(=O)(=O)c3ccc4nc(SC)sc4c3)cc2s1	3627244	HMXAQVMZRKBJTF-UHFFFAOYSA-N	546.768	3.607	0	40	KHAB	
CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(N)=O	4091807	SPEHZUBQFPEFQJ-SXOMAYOGSA-N	547.652	3.888	0	40	KHAB	
CCCCCn1c(SCC(=O)N(C)Cc2ccccc2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O	4177734	VLJLOULEERDIRA-UHFFFAOYSA-N	563.724	3.675	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1	6601423	OXPWKMVRQQLGDA-URXFXBBRSA-N	551.669	3.523	0	40	KHAB	
Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	12481014	SILYZBCPJRMOHB-WNCULLNHSA-N	501.562	3.949	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(OC)c(OC)c2)ccc1N1CCOCC1	13146304	AFLUVDJBFKSIQV-UHFFFAOYSA-N	527.599	3.602	0	40	KHAB	
O=C(NCc1ccc2c(c1)OCO2)/C(=C/c1ccc(I)o1)NC(=O)c1ccccc1	13575124	XHMJYIKCDDFJFO-BOPFTXTBSA-N	516.291	3.700	0	40	KHAB	
Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1C	16044907	LTDRHBSQOLQSCY-UHFFFAOYSA-N	515.657	3.662	0	40	KHAB	
COc1ccc(CCN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1OC	20081657	JMWULLXTVHTBAB-DEOSSOPVSA-N	532.645	3.573	0	40	KHAB	
O=C(Cn1c(=O)n(CCc2c[nH]c3ccccc23)c(=O)c2cccnc21)Nc1ccccc1C(F)(F)F	20356847	VNOCWJGEVDVFRK-UHFFFAOYSA-N	507.472	3.940	0	40	KHAB	
Cn1cc(C(=O)N2CC=C(c3ccccc3)CC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1	67337518	NGPLUTIQXFOQOL-UHFFFAOYSA-N	526.062	3.514	0	40	KHAB	
Cc1cc(OCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)NC[C@@H]2CCCO2)c2c3c(c(=O)oc2c1)CCC3	97957186	AVFCFGOPDSZAGC-REWPJTCUSA-N	539.028	3.645	0	40	KHAB	
COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1	98046731	VXJXBOLYUUTDLD-JOCHJYFZSA-N	541.398	3.610	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)S(=O)(=O)c1ccc(Cl)cc1	100072682	XFGJGEAVMMTPAC-UHFFFAOYSA-N	592.139	3.776	0	40	KHAB	
COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100922213	GEHJVOMEKRTKNA-OHUPNDKZSA-N	528.652	3.563	0	40	KHAB	
Cc1c(C)c2cc(Cl)c(OCC(=O)NC[C@H]3CC[C@H](C(=O)NC[C@H]4CCCO4)CC3)cc2oc1=O	101413654	AXZLJWXIRCPFGA-CEXWTWQISA-N	505.011	3.660	0	40	KHAB	
COc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)nnc23)c1	103129486	FTNHAAYNNMFOPK-UHFFFAOYSA-N	590.687	3.557	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223085327	BSOFOMQBZGZXOF-VWLOTQADSA-N	569.655	3.654	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223745139	MBVIBQDDVIFTDT-MHZLTWQESA-N	537.682	3.546	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	223789227	NLIZWLKTYUCXAR-HXUWFJFHSA-N	527.618	3.937	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223806711	KUBYGHFWYLWEPH-HSZRJFAPSA-N	566.120	3.991	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223983817	VSWYYTLEQBVQQW-SANMLTNESA-N	547.718	3.974	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	224034632	YLNXJOMJFWUUCJ-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1OC	224134884	IFAAWRZVBZHEDJ-KRWDZBQOSA-N	584.533	3.564	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225205100	YBDRJCHWXBBYAY-OAQYLSRUSA-N	524.083	3.838	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225247687	RMKBGDHIUMFUEC-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225513101	YFWIMZAUEZTAKP-UKILVPOCSA-N	530.735	3.947	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225603891	YGLBLAGWGJRZRQ-WMZHIEFXSA-N	566.120	3.989	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1c1ccc2c(c1)OCO2	230044914	YAPHKTAXQNRXCF-FZYNUTEISA-N	585.414	3.827	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260717176	FMDYDOGITSNXDC-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1	261018043	UZSOJIGGNOVOAM-MUUNZHRXSA-N	580.751	3.863	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261037103	KCMKXMGICQTEOL-LXFBAYGMSA-N	568.715	3.993	0	40	KHAB	
Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1cc(Br)ccc1O	408542619	KQOCTINZPQSRCZ-UHFFFAOYSA-N	504.410	3.518	0	40	KHAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2)cc1OC	408593902	OVUIIHMPRBVDJI-UHFFFAOYSA-N	607.651	3.971	0	40	KHAB	
COc1ccc(CCNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1OC	408635619	FYSTWKPVWKRDRA-UHFFFAOYSA-N	526.655	3.613	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)N1CCN(c2ccc(F)cc2)CC1	408635843	IJRYLDOEJYUCJR-UHFFFAOYSA-N	544.048	3.954	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)cc1	408687380	USMDWCDHECXJHP-DHIUTWEWSA-N	504.539	3.751	0	40	KHAB	
C[C@@H](C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704672	RGEUOIPKLJFXRW-MOPGFXCFSA-N	523.611	3.742	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)c(OC(C)=O)c(OCC)c4)c(=O)n32)cc1OCC	408934091	CODGVBPQJZYVKW-NLSXYFQYSA-N	692.528	3.744	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)cc(OC)c4OCC)c(=O)n32)cc1OCC	408946801	PYDYDONADUQSKL-NXAROGRYSA-N	617.518	3.985	0	40	KHAB	
COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)c1	408980081	UNNRTDNMFYIAEN-ZGOFBEGVSA-N	541.629	3.900	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408984650	JJXCQFSYXCPIAH-SUAMDDGLSA-N	580.659	3.530	0	40	KHAB	
COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O	409144808	LBIWJTDLLFDMGL-FYJGNVAPSA-N	590.452	3.513	0	40	KHAB	
CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409146020	PRTDGTCGVPADFB-UGUGFTGJSA-N	596.503	3.695	0	40	KHAB	
CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C(=O)OC)cc3)C2=O)ccc1Cl	409150889	FJTBTQCHKYSPRH-VCHYOVAHSA-N	502.932	3.978	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(C)c(C)c4)cc3)C2)cc1	409169210	OVJNGIJHBJRIOV-JOCHJYFZSA-N	501.583	3.999	0	40	KHAB	
CCn1c(N2CCC[C@@H](C(=O)N3CCN(C)CCCN(C(C)=O)c4ccccc4C3)C2)nc2ccccc21	643554026	IXYQSULZNBXCQG-RUZDIDTESA-N	516.690	3.990	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC3CCCCC3)c3cccs3)n2)cc1	888488	APGBSVDWXLTOIC-RDGATRHJSA-N	538.674	3.608	0	40	KHAB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)cc1F	1897491	YVWJXAHAWDFCKT-QQXSKIMKSA-N	551.603	3.959	0	40	KHAB	
CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@H](O)c4ccccc4)CC(=O)N32)cc1OC	2122403	TVWGKFXOPKOATQ-SAGWHXFDSA-N	525.605	3.994	0	40	KHAB	biogenic
Cc1ccc(Nc2nc(CSc3nnc(-c4cccc(S(=O)(=O)N(C)C)c4)n3N)cs2)cc1	2650920	XACCPBNDRQBKJK-UHFFFAOYSA-N	501.663	3.710	0	40	KHAB	
COc1cc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc4c(cc32)OCCO4)cc(OC)c1	2690353	JVBKJYQFPNKPLQ-UHFFFAOYSA-N	518.497	3.799	0	40	KHAB	
O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl	3356922	RMAOQPYSSAUSIO-UHFFFAOYSA-N	534.849	3.757	0	40	KHAB	
CCOC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)C(F)(F)F	3991793	UDMRXCLFWOKOLN-QFIPXVFZSA-N	587.964	3.603	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2nc3c(s2)C[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]3CC(=O)NCc2ccco2)cc1	4150044	KMXYXCJDDYMQRD-PEDAOZHASA-N	573.737	3.967	0	40	KHAB	biogenic,in-vitro
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1	6601721	SQDJVMHTTRTNLA-HYBUGGRVSA-N	551.669	3.523	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(OC)c(OC)c2)cc1	6973671	GEPWJTOOXOBSDB-DEOSSOPVSA-N	567.668	3.687	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)cc1	7060941	IOAGKGDPJBYDDO-JYFHCDHNSA-N	564.643	3.615	0	40	KHAB	
CC(C)[C@@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)Nc1ccc(F)cc1	8789656	JMJYMKTVEZJARK-FCHUYYIVSA-N	518.630	3.543	0	40	KHAB	biogenic
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(C)cc3)S(C)(=O)=O)cc2)cc1	14153340	SBDHTGDBTGTKSU-GOSISDBHSA-N	517.629	3.598	0	40	KHAB	
COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4OC)CC(=O)N23)cc1	16042113	JJEBPVPWQLCYMF-YWEHKCAJSA-N	509.562	3.848	0	40	KHAB	biogenic
Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)S(C)(=O)=O	16249969	BZZVEWUTAJCQJA-UHFFFAOYSA-N	514.069	3.618	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1cccs1)N(Cc1cccs1)C(=O)Cn1nnc(-c2cccs2)n1	17594823	QUNXQDAOCJOKFX-KKSFZXQISA-N	528.685	3.590	0	40	KHAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccccc1OC	19817953	AXRSJOFRAYYSJT-RRPNLBNLSA-N	526.637	3.809	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(NC(C)=O)c2)cc1Cl	20006500	XJHCDYDLSQKUMX-QFIPXVFZSA-N	501.992	3.835	0	40	KHAB	
CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1ccc(F)cc1	20082024	YBVHESYSSAYZPC-UHFFFAOYSA-N	504.628	3.884	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)c2ccc(F)cc2)cc1	30872812	JCJOOLBCYXRIES-UHFFFAOYSA-N	502.564	3.705	0	40	KHAB	
Cc1nc(-c2ccccc2)cc(N2CCN(CC(=O)Nc3nc(C)c(C(=O)OCC(C)C)s3)CC2)n1	49597426	VVZKWQBRUGVBMK-UHFFFAOYSA-N	508.648	3.790	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	59924150	WBGVVVBUORAADC-UHFFFAOYSA-N	544.655	3.564	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3C)cc2)n1	60018389	UCFVEDRJEWTGCQ-UHFFFAOYSA-N	543.671	3.630	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(CN3CCN(c4ccccc4)CC3)on2)CC1	67878784	XGJQOZWLIBWBEZ-SVBPBHIXSA-N	572.754	3.513	0	40	KHAB	biogenic,in-vitro
COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)Nc2ccc(OC)c(NS(=O)(=O)c3ccc(F)cc3)c2)cc1	97980619	FYDBHXQGKIEHDG-CVDFKLHSSA-N	527.574	3.800	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C(=O)OC(C)C)CC[C@H](C)C4)CC2)cc1C	97981520	CRPNUMQQROJAAY-SFHVURJKSA-N	547.743	4.000	0	40	KHAB	
CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)[C@H](C(=O)NC[C@H]1CCCO1)c1sccc1C)OCO2	100335958	VQDYULPGHARSDC-WINIVTDRSA-N	575.647	3.802	0	40	KHAB	
COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2[C@@H](C)CCC[C@@H]2C)cc1	102972964	RSWLNSOWPNMMJM-GJZGRUSLSA-N	545.477	3.988	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	222462119	YXXSCEGPNRSHAP-VWLOTQADSA-N	558.100	3.891	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	222625998	QDEJTAHKYPHODY-QFIPXVFZSA-N	512.047	3.886	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222734367	CXBBJDNFFRBUBV-HSZRJFAPSA-N	574.486	3.914	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	222834928	FQPWBJPHSJTCDD-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1	222835214	QNJCJDFUMAQMMR-HSZRJFAPSA-N	537.682	3.979	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222880223	QUJGEMOYCDVLLG-HHHXNRCGSA-N	595.718	3.994	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	222949445	FMPKUZSCBGWPNH-OAQYLSRUSA-N	571.671	3.900	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222964702	XNSNRYZQMKMENM-NRFANRHFSA-N	541.645	3.724	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1	223002679	OQRSCVQBCTWZJH-LJAQVGFWSA-N	611.761	3.891	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	223599783	DXHZJOSTRQKXBS-OAQYLSRUSA-N	511.619	3.883	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224378843	JOQFNAXLCHEASI-KRWDZBQOSA-N	561.507	3.935	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1F)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCCC1	224687343	UPLGPHHTIIHVFM-FQEVSTJZSA-N	503.640	3.766	0	40	KHAB	
COc1ccccc1OCCNC(=O)CCCN(c1ccc(Br)c(Cl)c1)S(C)(=O)=O	224868809	YRDHFOGQGSMOQL-UHFFFAOYSA-N	519.845	3.853	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224938001	RLRPORJKRTXRTF-DEOSSOPVSA-N	535.682	3.960	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225158393	XLTZFSPTTMQQPY-SFHVURJKSA-N	538.066	3.558	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225190069	QKKFVEHOYZPGHP-QZTJIDSGSA-N	522.067	3.641	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	225456926	LPQNKUVRTRUHJJ-OAQYLSRUSA-N	511.619	3.963	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	225556458	IRKXPHVRUYKSGJ-MHZLTWQESA-N	537.682	3.546	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccccc1	225850468	NWKVLZLFSDPKGL-SFHVURJKSA-N	513.641	3.638	0	40	KHAB	
CN(CC(=O)NCCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1ccc(Br)cc1	226021230	ISILOVZZHXZXML-UHFFFAOYSA-N	525.856	3.890	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1Cl	260740188	LWZOOEBALYBZEA-AREMUKBSSA-N	572.083	3.512	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260877972	HPWFJEMZTQSKOL-JOCHJYFZSA-N	517.692	3.739	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)cc3F)C2)cc1OC	408561672	UZYANOKQKWUDGT-CYBMUJFWSA-N	501.374	3.645	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c1	408573737	NVZDGVYZEWQOOP-UHFFFAOYSA-N	518.639	3.931	0	40	KHAB	
COc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(C)cc(C)c3)cc2)C1	408582757	XKDHIGUTBCCQAP-JOCHJYFZSA-N	501.583	3.999	0	40	KHAB	
O=C(O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3Cl)c(I)c2)C1=O	408594651	UPMJULHKAADJKM-OVCLIPMQSA-N	512.687	3.501	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408769211	LYHBNBCRHDGCIX-QJWUKVPRSA-N	601.475	3.503	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)OCC)c(OCC)c3)c2=O)=N1	408921575	CTWYIGKQYSPMIN-GBIJUZDQSA-N	608.713	3.928	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4ccccn4)o3)c(=O)n2[C@@H]1c1ccccc1	408987109	AINSDOVWQYCIRZ-VPULJAIHSA-N	503.605	3.938	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OC(C)C)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409018843	WUWIPCLXRUQPJY-SEXPAEGTSA-N	541.025	3.968	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409026055	DXLLZDLFDJFTQR-UHFFFAOYSA-N	558.653	3.674	0	40	KHAB	
CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)cc3)C2=O)ccc1Cl	409150401	BQWZVTABLABCGV-GIJQJNRQSA-N	518.931	3.655	0	40	KHAB	
COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCCC1	409152918	GMAQJUCUUZTYKM-FJSZTYFPSA-N	614.749	3.945	0	40	KHAB	
COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCCC1	409160386	WRZWGZLWFDSEDT-YOWYGEOISA-N	608.720	3.884	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(c2cccc(Cl)c2)CC1	409180704	UOUDFUNZFZLXAS-UHFFFAOYSA-N	546.020	3.794	0	40	KHAB	
CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(I)c(OC)c(OC)c2)C1=O	409198925	MNIOQHQCUVSFFZ-CEITULEQSA-N	505.330	3.686	0	40	KHAB	
CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(I)cc1	409357559	IZBUQWCKZFESKG-UHFFFAOYSA-N	535.411	3.872	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)Nc2ccccc2Cl)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409380837	PNQILHYYWLXHBG-IZZNHLLZSA-N	643.985	3.682	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)C2)cc1Cl	409388561	DQUSUSFIASVCHD-QGZVFWFLSA-N	512.459	3.752	0	40	KHAB	
COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@H]2NC(=O)c2ccc(N3CCN(C)CC3)cc2)cc1OC	2037850019	ICDHVWYEMIDREB-NSOVKSMOSA-N	514.670	3.854	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1	927950	DLYHLDRUMMYAAH-UHFFFAOYSA-N	502.575	3.960	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1	7059935	REAAEQZNTIDFBW-HSZRJFAPSA-N	533.585	3.676	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	8400190	ZRHUZBDDCSJKCE-QPJBPQEWSA-N	588.638	3.862	0	40	KHAB	
O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)Nc1ccc(F)cc1F	8756883	KUTRFCIJQNXWCA-UHFFFAOYSA-N	505.433	3.603	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(C)c(Cl)ccc4s3)cc2)CC1	9427405	ZYOAIBLSXDPKMN-UHFFFAOYSA-N	523.036	3.973	0	40	KHAB	
COc1ccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	10111150	GKFGERKBJANKAB-UHFFFAOYSA-N	503.665	3.590	0	40	KHAB	
COc1ccc(CCN(C(=O)c2cnsn2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1OC	13494377	RRUVPZSUCKOOGA-DEOSSOPVSA-N	509.632	3.825	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(C)c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	13613617	YYQJUTQVLPPECC-UHFFFAOYSA-N	500.573	3.579	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)CC1	26110463	NSSSYPCBLRIWBR-SFHVURJKSA-N	526.486	3.893	0	40	KHAB	
O=C(CC[C@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O)N1CCN(c2ccccc2)CC1	29749276	KPGQCQQRIBIMKC-AREMUKBSSA-N	591.697	3.715	0	40	KHAB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	70699294	DCNZOUZVSZWKDG-MFUXGYHDSA-N	518.573	3.847	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	97959689	IDKFTORTYNZUHM-DILWRCETSA-N	539.038	3.986	0	40	KHAB	
Cc1ccc(C)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)Nc2ccc(F)cc2)c1	97985177	RLUROMCVZJDIQJ-UHFFFAOYSA-N	638.747	3.705	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1	101108035	UVEMAROZZPMCTC-XPZOENDESA-N	548.599	3.821	0	40	KHAB	
CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1cc([C@@](O)(C(=O)OCC)C(F)(F)F)ccc1OC)C(F)(F)F	102887645	ALROULMQKPXAPP-FGZHOGPDSA-N	566.451	3.672	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	222800766	OOSKWVRUUHNIST-NRFANRHFSA-N	523.655	3.616	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H](C)C(=O)NCc2ccco2)cc1	222951886	MHBXIUZVLZIANB-QFIPXVFZSA-N	553.681	3.739	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223183916	BFKVGCFJLULOBW-GOSISDBHSA-N	520.051	3.598	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223342317	HDNJRLADFIOWMU-FQEVSTJZSA-N	514.475	3.930	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223375926	ZIYSGDWFVMIUPE-OAQYLSRUSA-N	554.109	3.845	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223405868	SEFCMBUMZRITPI-SFHVURJKSA-N	543.517	3.940	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223811912	CSPFPNUHVVXITK-XMMPIXPASA-N	505.656	3.932	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	224061219	MLINLEAUBVKEEE-QHCPKHFHSA-N	537.682	3.795	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224275137	RKBSXXQWQVYSJZ-XMMPIXPASA-N	532.682	3.613	0	40	KHAB	
Cc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224309466	MYYHTVHYYBOSLZ-NRFANRHFSA-N	505.656	3.870	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224424504	FFPZNWPXTPANHE-HXUWFJFHSA-N	558.484	3.822	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224506922	KCXMKBZLGCBNFU-OAQYLSRUSA-N	514.475	3.866	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	224508605	LPNXCPAPWKBYLB-QFIPXVFZSA-N	501.693	3.808	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224672284	FDOLBCZHUWPZQS-IBGZPJMESA-N	506.068	3.827	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224751294	DUNALBPMINGCLY-JOCHJYFZSA-N	512.047	3.825	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224828794	YCRDRABNLCMRNY-FQEVSTJZSA-N	540.469	3.718	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225471106	KDHZLPUFWVFUHY-WIYYLYMNSA-N	538.508	3.937	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225543953	DHQPEYDPAICFBN-RUZDIDTESA-N	528.074	3.655	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225625467	HNBYTAFHLVRAGS-MRXNPFEDSA-N	547.480	3.687	0	40	KHAB	
Fc1ccc(C2(CNC(=S)Nc3nc(N4CCCCCC4)cc(N4CCOCC4)n3)CCOCC2)cc1	226000863	HVLJSNPQHJYGQN-UHFFFAOYSA-N	528.698	3.868	0	40	KHAB	
S=C(NCc1ccc2c(c1)OCO2)Nc1nc(Sc2ncccn2)cc(Sc2ncccn2)n1	226013245	WSRDLXLHIUDRIA-UHFFFAOYSA-N	508.614	3.574	0	40	KHAB	
CNc1nc(-c2ccc(OC)c(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(OC)cc4)C3)c2)cs1	226048683	BTBHIRARCCGTMH-KRWDZBQOSA-N	516.645	3.908	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	260931980	XCAZTTLFJZMWFC-MOPGFXCFSA-N	509.619	3.843	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	261034398	XQRPVQKJUSQLCI-AVRDEDQJSA-N	541.089	3.814	0	40	KHAB	
COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)cc1OC	408586647	BGGCLWMSMITWHH-UHFFFAOYSA-N	510.612	3.501	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	408618478	JOFWMVBBCZRTLD-UHFFFAOYSA-N	513.591	3.734	0	40	KHAB	
CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccc(OC)c4)cc3)CC2=O)cc1	408637975	OTQZCMXHGRJUGB-JOCHJYFZSA-N	545.544	3.870	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1	408649027	ZEBKLEJITTYDOH-IWMITWMQSA-N	509.356	3.863	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	408687356	UQECREZWFVIFAI-LIVCPZTFSA-N	506.602	3.785	0	40	KHAB	
CC(C)[C@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408689931	ZRPVVWCGPFTHBN-IAEISPRFSA-N	500.901	3.896	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408763875	LAZOFOPAORKFEJ-FQWZWQHVSA-N	584.650	3.724	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1	408831775	RYBMNUZDJABURW-QDNAUZDWSA-N	615.502	3.813	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)c(O)c(OCC)c4)c(=O)n32)cc1OCC	408933280	AGNGVELSBRLKJD-PKGQOAHCSA-N	650.491	3.524	0	40	KHAB	
CCOc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409025711	ZHXMDOGEHXLCFJ-UHFFFAOYSA-N	510.612	3.883	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409150951	FKQZGQHZIJDXHJ-AFOHCANTSA-N	641.746	3.970	0	40	KHAB	
COc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CCCN(C(C)=O)c4ccccc4C3)nn2C)cc1	643554350	HEBDWXVOAMDUFZ-UHFFFAOYSA-N	539.640	3.791	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCn2nc(C(F)(F)F)cc2C)Cc2ccccc21	643554873	PDCCVFZLRLRGIR-UHFFFAOYSA-N	523.600	3.723	0	40	KHAB	
COc1ccc(S(=O)(=O)CCC(=O)NCCN2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cc1F	643561655	ZFMQEVMHRDZUMX-UHFFFAOYSA-N	603.757	3.508	0	40	KHAB	
COc1cc(N(C(=O)c2ccccn2)[C@@H](C(=O)NCc2ccc(F)cc2)c2cccs2)ccc1-n1cnnn1	1353884	FPNQEKWLTCRXGM-RUZDIDTESA-N	543.584	3.971	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OCC(=O)O)c4)c(=O)n32)cc1	2049572	PGJHPHPFFIQELK-FBRKSOCZSA-N	569.639	3.736	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4c(F)cccc4Cl)c(=O)n32)cc1	2248644	GIDYJVQACGCOOT-AFHVAHMMSA-N	500.979	3.988	0	40	KHAB	
O=C(COC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl)Nc1ccc(N2CCOCC2)cc1	2663813	KYMKYLVZWGHJAI-AREMUKBSSA-N	534.012	3.926	0	40	KHAB	
O=C(CCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(F)c2)c1=O)NCc1ccccc1Cl	2687414	NYTISXHKROVVJL-UHFFFAOYSA-N	522.964	3.691	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	7059100	CLNCKXSKXSSWNJ-DEOSSOPVSA-N	547.612	3.672	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](c2ccco2)N(C(=O)CNS(=O)(=O)c2ccccc2)c2ccccc2C)cc1	8685841	KBHIEJSAYWEFKZ-NDEPHWFRSA-N	547.633	3.966	0	40	KHAB	
O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@@H](CSCc1ccccc1)C(=O)NC1CC1	9409812	VEEIRXVRBVAHCG-DEOSSOPVSA-N	506.624	3.747	0	40	KHAB	
Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3)CC2)cc1	9886315	JEGIVXYLHUIWSA-UHFFFAOYSA-N	516.623	3.855	0	40	KHAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(C)cc(C)c1	10041151	HNZWENZZHKGPCP-CSKARUKUSA-N	509.632	3.992	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(C)o2)cc1	12472817	SQEOQIZYANEXRU-QFIPXVFZSA-N	503.584	3.739	0	40	KHAB	
Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)c1	12474199	JFSIJQFAZWQISJ-HSZRJFAPSA-N	521.643	3.984	0	40	KHAB	
CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1	13163967	GJNBKFFEJNFOLI-UHFFFAOYSA-N	508.618	3.628	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCN(C(=O)OCC)C2	97963542	IYGOABYAWPVSNC-UHFFFAOYSA-N	549.671	3.866	0	40	KHAB	
COC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1	102895999	RSBIYJVHYVVUGX-VWLOTQADSA-N	536.540	3.698	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](c3ccccc3)(c3ccc(C)c(C)c3)C2=O)cc1	102907547	BIAREKGNSDRYBI-LJAQVGFWSA-N	548.665	3.768	0	40	KHAB	
COc1ccc(OC)c(-c2cs/c(=N\c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C[C@@H]2CCCO2)c1	102927032	IBBNOPDNBZFYJG-UMQBKLLPSA-N	545.683	3.666	0	40	KHAB	
O=C(COC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NCc1ccc(Cl)cc1Cl	103128453	CQWZULYVRJTLRY-UHFFFAOYSA-N	592.501	3.619	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cccc(OC(C)=O)c3)c2=O)=N1	103827726	JAFGCDWBCORPEK-RISWYLRJSA-N	550.633	3.521	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	222598142	XDARLSHTQPLJOW-HXUWFJFHSA-N	557.644	3.510	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223439632	MKQWAQJPKPPDGI-MUUNZHRXSA-N	568.715	3.832	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223556365	GBXNZCDXGFSKEX-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223565811	IHTBHCLQGAPXMQ-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223880490	OAEUOPJCDLFDCM-QGZVFWFLSA-N	554.482	3.830	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224146240	JLTRLZQIKGAKDM-NDEPHWFRSA-N	568.715	3.913	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccc(C)cc1	224364624	WEUDVUVURSAHRR-UHFFFAOYSA-N	615.774	3.877	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224663026	XPYXLERGASVZKI-NRFANRHFSA-N	503.665	3.575	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224990117	OOWKPJSHDXXEJT-FQEVSTJZSA-N	611.546	3.966	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	225202939	SKKGXCMZBCDYEE-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225241570	WDBUYUGXOCQQNM-RTBURBONSA-N	509.619	3.843	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	225390986	JMSLTPSOOGHKRM-CYBMUJFWSA-N	540.391	3.942	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225394159	ACDBOTANXIUKTO-RTBURBONSA-N	524.083	3.755	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225450060	KYFMMPNOGQZSAZ-QHCPKHFHSA-N	505.656	3.748	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	225487984	CNWIIZHHXSPTML-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1	225668766	QDYDEYDHFHOFPO-QFIPXVFZSA-N	553.681	3.841	0	40	KHAB	
Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]54)[C@@H]23)cc1	248099269	OTAYLNSGWFNFGL-VNUCZORISA-N	512.653	3.863	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1	260762933	GCEDUIIFRNTZIE-LJQANCHMSA-N	506.068	3.745	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260789920	MXUVJLOPZPMIFW-XMMPIXPASA-N	517.692	3.746	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260795759	NQLRAWSHNLPCPW-OAQYLSRUSA-N	515.676	3.636	0	40	KHAB	
C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)c1ccc(S(C)(=O)=O)cc1	260920149	FYCLWAPHCGOOKQ-WBVHZDCISA-N	533.499	3.816	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	260961167	LDPXLUHKAQHCKL-SFTDATJTSA-N	505.656	3.746	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260961875	HEEMIPZADHXXFL-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)cc2)cc1	408630596	VJEGOLXRBTYYON-QFIPXVFZSA-N	523.611	3.681	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)cc2)c1	408681208	QCTKPGYGLWNCOW-KRWDZBQOSA-N	565.695	3.606	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(Cl)c1	408681921	WCORAPUVSUUMBJ-UHFFFAOYSA-N	529.065	3.782	0	40	KHAB	
CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Br)cc4)cc3)C(=O)[C@H]12	408691459	ZZAXBTOYWBFNSU-IOYVRGJCSA-N	509.356	3.946	0	40	KHAB	
COc1ccc(OC)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)c1	408979841	SQTDZUNFFRKUTQ-FUFNRSNVSA-N	571.655	3.908	0	40	KHAB	
CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	409048891	PITYRLTWRXWUEB-OWXSRONMSA-N	506.624	3.984	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1ccccc1OC	409108386	XGENQMUMLAGGPA-CUPKDKKMSA-N	522.671	3.551	0	40	KHAB	
Cc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(N(C)C)cc2)c1	409376373	AIFAAKAFTAFBOC-DNQXCXABSA-N	504.539	3.844	0	40	KHAB	
O=C1c2ccccc2C(=O)N1CC(=O)N(CCc1c[nH]c2ccccc12)C1(C(=O)NCCCn2ccnc2)CCCCC1	575443439	ABRPBBZNARBCAH-UHFFFAOYSA-N	580.689	3.941	0	40	KHAB	
O=C1c2ccccc2C(=O)N1CC(=O)N(CCc1c[nH]c2ccccc12)C1(C(=O)NCc2cccnc2)CCSCC1	575443447	AOHKZEHTGKHOID-UHFFFAOYSA-N	581.698	3.812	0	40	KHAB	
Cn1c(=O)n(CCOc2ccc(CN3CCOC[C@@](O)(COc4cccc(Cl)c4)C3)cc2)c2ccccc21	585271640	BFYAHXJSMLSDDY-GDLZYMKVSA-N	538.044	3.715	0	40	KHAB	
CN1CCN(C(=O)CC[C@@H]2CCCO2)CCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1=O	643581631	MNINKNSVOXVJNG-MHZLTWQESA-N	514.626	3.987	0	40	KHAB	
Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3F)n2Cc2ccc(C(C)(C)C)cc2)n(C)c1=O	1080542	HRXSEJQARYDVJT-UHFFFAOYSA-N	509.607	3.649	0	40	KHAB	
Cn1c(N)c(C(=O)CSc2nnc(-c3ccccc3Br)n2-c2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O	3355590	YAIVXQKJUFRALU-UHFFFAOYSA-N	595.401	3.670	0	40	KHAB	
Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1C	12541980	CELIVENQEGJIKZ-SHKSUFPJSA-N	504.693	3.851	0	40	KHAB	
CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccccc4Br)cc3)nn12	14273825	OCSFBBSHBHKDFY-UHFFFAOYSA-N	501.435	3.982	0	40	KHAB	
COc1ccc(CCNC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1OC	15231059	UMDYIYDFQMMZMK-UHFFFAOYSA-N	512.628	3.883	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccccc4)CC3)cc2c1	19826123	HUEOYGODPUJUBY-MUUNZHRXSA-N	505.626	3.779	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)ccc1Cl	19856007	UFKMEODTZGURBM-UHFFFAOYSA-N	518.975	3.978	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1OC	23485288	RYPMBNSWBNKRBF-UHFFFAOYSA-N	527.618	3.695	0	40	KHAB	
COc1cc(COC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC	26781436	BDBSWFBKNFJUAK-SANMLTNESA-N	506.643	3.997	0	40	KHAB	
CCc1nn2c(ncc3c(=O)n(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc32)c1-c1ccc(F)cc1	40396831	UTYOIBNWHFBSRL-UHFFFAOYSA-N	517.517	3.822	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)cc2)n1	59522861	ZPRDAVUQCOIYSV-IBGZPJMESA-N	543.671	3.710	0	40	KHAB	
Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59852095	GLGCYGJPBFDHIB-UHFFFAOYSA-N	575.684	3.805	0	40	KHAB	
CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](CC(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712301	WYTBNTYMOWVVMI-YZBPACDBSA-N	532.600	3.969	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	100270930	SBBZIDLIOSRRPD-QPJBPQEWSA-N	588.638	3.862	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2cccc(Oc4ccccc4)c2)c2sc(=O)[nH]c2S[C@H]31	101175028	XYOJDILCFFZOTH-LJIOQOEMSA-N	534.615	3.787	0	40	KHAB	
Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)c4cccc(Br)c4)CC3)nc2s1	102649153	KLTPSFRQTINXGE-UHFFFAOYSA-N	524.444	3.847	0	40	KHAB	
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1	103014565	CVWURJYAULPNIR-UHFFFAOYSA-N	586.132	3.575	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	105497436	MHSLWOKAFRIFLZ-WQLLJXGDSA-N	593.883	3.937	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2cccc(C(=O)OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	113624812	VDDAUUQKAOADPX-UHFFFAOYSA-N	528.583	3.723	0	40	KHAB	
COC[C@H]1Oc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cc6c(c5OC)OCO6)OC[C@H]34)c(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2	150608980	SVQIUEXUTJVJTM-KTIWSMOXSA-N	654.621	3.551	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	222834761	JZUPRFPPVIDHBP-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	222856736	JWVVWJUMCGMHSK-AREMUKBSSA-N	558.100	3.809	0	40	KHAB	
CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)ccc2Cl)CC1	222974763	IXQYDKYGSIATSB-UHFFFAOYSA-N	512.444	3.700	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCCCOC)cc1	223019132	BGPFMNXCRBDENH-GDLZYMKVSA-N	565.736	3.710	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223209852	YEUPPJSGYFJLIB-JOCHJYFZSA-N	531.675	3.602	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223434986	OONXXQFKQRBTHF-IBGZPJMESA-N	549.999	3.687	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223604164	PRYSCBBLHAGKMV-QHCPKHFHSA-N	517.692	3.800	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223643936	XEJGDNSOBBXZTB-QHCPKHFHSA-N	517.692	3.800	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223752062	IJFSJUMBWCMLOB-HXUWFJFHSA-N	503.640	3.848	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224046531	WGGNSTVMVQBPKV-QFIPXVFZSA-N	508.084	3.872	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224452146	HTSRTINBNDPIAG-HXUWFJFHSA-N	518.438	3.842	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224688039	AQLJRWIOIFRWEQ-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224691661	WAQSQBVAUHXAPQ-HSZRJFAPSA-N	541.089	3.672	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	224851409	DLJFGVXTIBCMLJ-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224900532	CGTAZILMCUWAPS-KRWDZBQOSA-N	529.490	3.550	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225512942	NKGOHEXOPKVTTP-NZQKXSOJSA-N	531.675	3.602	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225581447	WOBWAWVNIUYLQC-RUZDIDTESA-N	558.100	3.809	0	40	KHAB	
Cc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C	225586609	FJNMROOHOCRKMD-NRFANRHFSA-N	505.656	3.931	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225627280	QLSDCRDIEPYZCF-DEOSSOPVSA-N	574.099	3.509	0	40	KHAB	
O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)N1CCC(Cc2ccccc2)CC1	252498446	RCHSWIWGNWYZJG-UHFFFAOYSA-N	524.665	3.535	0	40	KHAB	
C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN([C@H](CCC(=O)O)C(=O)O)C3=O	253389562	QZGOQORSUIQVIR-RFIKKELCSA-N	515.603	3.573	0	40	KHAB	biogenic,in-vitro
CC(C)(C)CCN1CCN2C(=O)c3ccccc3OCC[C@@H]3CC[C@@H](NC(=O)CC(C)(C)C)[C@@H](CNC(=O)[C@@H]2C1)O3	253395769	CMAHVOYDVRRMIY-CFJXPYFLSA-N	570.775	3.617	0	40	KHAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)C1	260712820	KHTJRPNMQAHXCN-SFHVURJKSA-N	516.595	3.971	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C	260779603	ZRWMMUPRAUKDRZ-LJQANCHMSA-N	509.619	3.761	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	261014115	UYGHTHCWUGRINM-VXKWHMMOSA-N	517.692	3.616	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OCC	408738013	HVUPPGPFYBAFJS-WLJFKGHSSA-N	620.465	3.516	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408983221	GHSLKIWBFGWJSX-VVOOWDFBSA-N	603.491	3.682	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccc(OC)cc1	408989263	TUKDZLUWYIPNPE-HCWVEKLQSA-N	556.640	3.961	0	40	KHAB	
CCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OC(C)C)=C(C)N=3)cc1	409022964	ADQWIRDREWPWER-XXMKCSCWSA-N	506.624	3.984	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409092585	XEJPFTVJLIRQDD-JJEHFPDLSA-N	576.538	3.945	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2c(OC)ccc3ccccc23)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c2=O)=N1	409157430	MSNXWTWTDHYRKG-FMSLYGATSA-N	685.799	3.987	0	40	KHAB	
COc1ccc(CCN2C[C@H](O)C(C)(C)COCCC[C@H]3CN(C4CCN(C(C)=O)CC4)CC[C@H]3CC2=O)cc1	1534612740	KERGGGWCHGVWAG-VWYPKUQYSA-N	557.776	3.603	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cc(C)ccc1C	903513	ATDYABXLFRALDI-QFIPXVFZSA-N	520.634	3.845	0	40	KHAB	
COc1ccc(-n2c(=O)c3c4c(sc3n3c(S[C@H](C)C(=O)N5CCOCC5)nnc23)CO[C@@H](C(C)C)C4)cc1	1899902	SPYNTOLYPVDVAF-OXQOHEQNSA-N	569.709	3.540	0	40	KHAB	
COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(-c5cccc(Br)c5)o4)sc3nc2=O)cc1	2250129	ZUJCTEKYYQHNFB-BKUYFWCQSA-N	522.380	3.681	0	40	KHAB	
Cc1ccc(-n2c(SCC(=O)NCc3ccc(S(N)(=O)=O)cc3)nnc2-c2ccccc2)cc1C	3354099	LREFTHZCOISPCP-UHFFFAOYSA-N	507.641	3.607	0	40	KHAB	
O=S(=O)(NCCOc1ccc(F)cc1)c1cccc2c(S(=O)(=O)NCCOc3ccc(F)cc3)cccc12	3664370	ORHZOQBHTKLMHQ-UHFFFAOYSA-N	562.616	3.833	0	40	KHAB	
OC[C@@H]1O[C@@H]2O[C@](c3ccccc3)(c3ccc(OCc4ccccc4)nc3OCc3ccccc3)O[C@@H]2[C@@H]1O	4826272	XSNLWGCWIZAZCT-HFSBEXJSSA-N	527.573	3.934	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2)cc1	7059683	BDJAGEDVYSIZJC-HSZRJFAPSA-N	537.642	3.678	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC(C)(C)C)c3ccc(O)cc3)n2)cc1	9193443	FAKVLWMVZBEPOZ-XMMPIXPASA-N	502.575	3.632	0	40	KHAB	
COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccc(F)cc2)cc1	9934293	MZUZBNSJIRMTJQ-HSZRJFAPSA-N	505.502	3.987	0	40	KHAB	
CCOC(=O)C1=C(CSc2nc3ccccc3c(=O)n2-c2ccc(OC(F)F)cc2)NC(=O)N[C@H]1C	16044347	MDZNJVBXQUOSPV-ZDUSSCGKSA-N	516.526	3.598	0	40	KHAB	
COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1	20080361	YMIZWLGYLZIHPL-HHHXNRCGSA-N	525.588	3.622	0	40	KHAB	
Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)c(Br)c1	35855654	AXQQJIAHMHKNBO-DDOIHHOZSA-N	500.780	3.842	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	96022229	OTWCFKHAYSGFFF-XOBACGFXSA-N	603.491	3.595	0	40	KHAB	
O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)c1ccc2ccccc2c1	97981286	HREANPLFSQVDOZ-UHFFFAOYSA-N	530.546	3.603	0	40	KHAB	
Cc1cc(C)cc(NC(=O)CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1	100352999	FBPGQJDGXMOYNJ-DEOSSOPVSA-N	563.742	3.677	0	40	KHAB	
COC(=O)[C@H]1[C@@]2(C)N=c3s/c(=C\c4ccc(-c5cccc(Cl)c5)o4)c(=O)n3[C@@H]3c4ccccc4O[C@]132	100861456	WQZCEPIOPJANHK-QWCNDUOCSA-N	518.978	3.567	0	40	KHAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1	102099247	RVYDZFQHYLDZJH-VSGBNLITSA-N	586.689	3.826	0	40	KHAB	
CCc1ccccc1OCC(=O)Nc1ccc(OCc2cc(=O)n3c(ncn3CC(=O)Nc3ccccc3)n2)cc1	102463502	RZQFOWCYPGNATE-UHFFFAOYSA-N	552.591	3.689	0	40	KHAB	
CC(C)C[C@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)c2ccccc2C1=O	103078360	FDAWJRUSWCFBHR-JOCHJYFZSA-N	547.530	3.735	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222879929	SBHVTUPLEIOQJT-HHHXNRCGSA-N	567.708	3.636	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223098616	BENGMTVUWOWGML-AREMUKBSSA-N	507.656	3.537	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223163555	IJXSQLQRTDPUHZ-ZWKOTPCHSA-N	584.533	3.564	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223227312	RKEKLCLRFOAUNZ-QZTJIDSGSA-N	554.507	3.556	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223484810	BTCLNRPIJOKIIV-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(SC)c(C(=O)N4CCC(C)CC4)c3)n2)cc1OC	223609384	VXFNFVZYCGLCLL-UHFFFAOYSA-N	546.671	3.826	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	224292791	ZCWDYEFLZKWJHK-SFHVURJKSA-N	512.047	3.743	0	40	KHAB	
O=C(NCc1cccc(CN2CCCC2)c1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	224617322	WABMQDHEUSSBLD-HHHXNRCGSA-N	505.640	3.696	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224754562	OJZZSJNKFJVALK-SFHVURJKSA-N	513.582	3.723	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1	224799468	VOFBOXXXNAXVRR-IBGZPJMESA-N	566.120	3.989	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224951788	ILQPTAMNXNPWDD-VWLOTQADSA-N	501.693	3.692	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccc(Br)cc2)cc1	225242057	RXSXHCUVUGCCNT-HXUWFJFHSA-N	531.428	3.909	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1	260723769	HLBLOADBUGRXQZ-JOCHJYFZSA-N	523.655	3.832	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260782217	KRKCAZHSJCVBTR-LJQANCHMSA-N	550.519	4.000	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3cc(OC)ccc3OC)Oc3ccc(C)cc32)cc1	260793446	JLWYHHUGXUEIBX-WXTAPIANSA-N	526.611	3.855	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260795429	NFUJSSDTFDLJNC-JOCHJYFZSA-N	529.703	3.944	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408837187	ZSSLTSHWTIYZFW-VZIOXZNFSA-N	555.450	3.795	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(Sc5ncccn5)o4)c(=O)n32)c1	409093822	ANKGLZKAKYZASC-QFXXMJIKSA-N	548.646	3.730	0	40	KHAB	
CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OC(C)C)=C(C)N=3)c2cc(Br)ccc21	409150025	YKHKEQRXYNTGEY-UGUGFTGJSA-N	596.503	3.695	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@@H]1c1cc(OCC)c(OC)cc1Br	409156769	PAJLOKUNDZEONR-JDDPAHLESA-N	714.635	3.978	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c(Br)cc1OCC(=O)O	409240145	JTEOGWBLGZTELV-UBKPWBPPSA-N	539.335	3.735	0	40	KHAB	
CN1CCOc2ccccc2C(=O)NCCCCC2(CCN(C(=O)COc3ccc(-n4cccc4)cc3)CC2)C1=O	2037884822	OJXHFXLQRVLYEP-UHFFFAOYSA-N	558.679	3.916	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1	886040	UQODJRHDZVEKGV-MHZLTWQESA-N	560.586	3.938	0	40	KHAB	
O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)c1cc(=O)[nH]c(=O)[nH]1)c1cnc2ccccc2c1	1342101	XIRJEQLBDFGYEV-RUZDIDTESA-N	515.545	3.588	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)c1	3344565	OBLCVXYCGPEIBX-UHFFFAOYSA-N	517.563	3.998	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1	6601477	LIQWDKNSPMDCKI-VWLOTQADSA-N	573.631	3.656	0	40	KHAB	
CC(=O)c1ccc(N2C(=O)[C@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	9046109	NCWMIZJSSSWXSP-VWDBNSKXSA-N	504.546	3.538	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(Cc3cccnc3)C2=S)cc1	9763281	IOLQYKOXGLDIRC-QFIPXVFZSA-N	506.559	3.929	0	40	KHAB	
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12	11867045	FICOEFSSZGPVNT-KOVHPOKXSA-N	532.637	3.729	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)Cc1nnnn1CCc1ccccc1)OCO3	13494251	IOSXLSSPCPTWOE-UHFFFAOYSA-N	512.545	3.828	0	40	KHAB	
COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCC(=O)OCC(=O)c2ccc(Cl)cc2)cc1	13739071	QTNHSWUBHPGMIG-HZHRSRAPSA-N	506.942	3.662	0	40	KHAB	
COc1ccc(CNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC	22431403	XRMFESAQFSMEIM-UHFFFAOYSA-N	514.600	3.541	0	40	KHAB	
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	25397531	KTQMOAFYOUHWPJ-CVDCTZTESA-N	521.108	3.674	0	40	KHAB	
Cc1cccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N(Cc3cccs3)C[C@@H]3CCCO3)c(=O)[nH]c12	33936824	SSLNYDCRWSGPKO-BKSPAHHJSA-N	520.659	3.834	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1	34898082	WZAABIIZKNJFLD-CVGPFBNFSA-N	501.520	3.576	0	40	KHAB	
COc1cc(C(C)=O)ccc1OCC(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	38152763	JIXOANBPBCULDJ-UHFFFAOYSA-N	546.624	3.681	0	40	KHAB	
O=C(C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)N1CCN(c2cccc(Cl)c2)CC1	59852473	KRTRCYMPILNEAJ-UHFFFAOYSA-N	540.911	3.993	0	40	KHAB	
COc1ccc2nc(N3CCN(C(=O)[C@H]4CCCN4S(=O)(=O)c4ccc(Cl)s4)CC3)sc2c1	97994510	XORPNJRJMHOUCN-MRXNPFEDSA-N	527.093	3.522	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)COC(=O)[C@H](CSCc2ccccc2)NC(=O)c2ccccc2)nc1C	98007862	QYUZMIUFEWGOSR-FQEVSTJZSA-N	541.651	3.842	0	40	KHAB	
COC(=O)c1sc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccc(O)c(OC)c2)nc1C	98047937	NTSWSFRDRUZWRM-GOSISDBHSA-N	530.580	3.592	0	40	KHAB	
CC[C@H](c1nnnn1Cc1ccc(OC)cc1)N(CCCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O	100389989	IHGTYOIXDLWOMV-HHHXNRCGSA-N	545.688	3.556	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)N3CCCc4ccccc43)c2)c(=O)n(-c2ccccc2)n1C	102975416	HCKLEIFODADNBE-NRFANRHFSA-N	574.659	3.810	0	40	KHAB	
Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1	103111530	WNRLFYNTIHXOIN-UHFFFAOYSA-N	591.686	3.643	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	103862813	LXEBLLRQRBVQEE-UXAZKMGBSA-N	526.614	3.953	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C)ccc3C)S(=O)(=O)N(C)C)cc2)c1	113491388	ZMPODRQLWVFSFN-UHFFFAOYSA-N	530.672	3.664	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1	222586644	LPUYSZLJIRQWFP-GIGWZHCTSA-N	577.703	3.639	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NCCc2ccc(OC)cc2)cc1	222946621	ODMVZCPEZXTCOI-QHCPKHFHSA-N	581.735	3.711	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223228161	NSEQNQKRUDEBJD-DLBZAZTESA-N	542.471	3.686	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224087989	URZUFEXEOIKBES-IBGZPJMESA-N	506.068	3.625	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224254637	CTVWPQLOILAFAG-QGZVFWFLSA-N	514.475	3.949	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1	224840890	ZSEDWAVKNZKKIR-NDEPHWFRSA-N	568.715	3.912	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224892322	BCIHEIUTCPPRPK-MRXNPFEDSA-N	560.500	3.720	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224902906	WIGAACMSDIHBIM-QGZVFWFLSA-N	572.511	3.864	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224996903	OYUKNHDNWCQWRG-JOCHJYFZSA-N	581.691	3.605	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225086549	HGSZAEAMYKEXEK-RUZDIDTESA-N	557.713	3.789	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1	225186033	UWEHXLXHYALMFS-LJQANCHMSA-N	500.020	3.699	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	225576309	MUBBIURAZDBDAG-NRFANRHFSA-N	511.619	3.963	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	225696218	DEYJBZWMDRIVOX-HXUWFJFHSA-N	508.084	3.871	0	40	KHAB	
Cc1cc2c(cc1C)C(=O)C[C@H](c1cc(C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)cc3c1OCOC3)O2	253387716	BHRXLMIIGHQZNI-ZGHMXWQUSA-N	770.884	3.581	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(C)c1	260931883	WTYXKHBRTWVDKW-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1C	260943670	PWLFCGAUKNHMCL-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
O=C(NC[C@H]1CCCO1)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Br)ccc21	408577711	QVWAUJSABSPKNX-QGZVFWFLSA-N	519.783	3.675	0	40	KHAB	
O=C(O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3F)c(Br)c2)C1=O	408588589	BYQJSTXCGPSIMR-VIZOYTHASA-N	528.128	3.907	0	40	KHAB	
O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NCCCn1ccnc1	408605434	IURWHLQKCRSDBX-UHFFFAOYSA-N	500.930	3.957	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)cc1	408686484	SPSUEQJKWNVXIF-GOTSBHOMSA-N	504.539	3.895	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1	408689370	YRKCROHWISUYMJ-BYIOMEFUSA-N	504.539	3.584	0	40	KHAB	
COc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	408988268	HLPCNUAUHQEKLM-HXUWFJFHSA-N	536.391	3.828	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409077888	BAAZFACIOLGARE-SEXPAEGTSA-N	587.492	3.977	0	40	KHAB	
CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1[C@H](C)NC(=O)c1ccccc1	409138359	AOEOAFIPYPYRLG-AWEZNQCLSA-N	512.661	3.559	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3cc[nH]n3)c(=O)cc1[C@@H](NC(C)=O)CC2	604404150	DFRFCXXVNWJBJP-UNMCSNQZSA-N	581.695	3.758	0	40	KHAB	biogenic
CC(C)C[C@H]1C(=O)N(C)CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CC(=O)N1C	643574694	KHKOAJPJVZLGPC-SMXONETASA-N	757.904	3.630	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)N3CCN(Cc4ccccc4)CC3)cc2c1	1382502	IBYZXGVTPAXDRM-HHHXNRCGSA-N	509.614	3.626	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	2049423	YZZNOQAIEZGNJK-YHHBSCGTSA-N	539.654	3.645	0	40	KHAB	
COc1cccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(OCC(=O)O)cc5)c(=O)n42)c2ccccc2CC3)c1	2373376	OZSYAFJGTUQOHM-FSFYKJEYSA-N	524.598	3.791	0	40	KHAB	
O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1ccc(Br)cc1Br	2621994	IWWDMKQUQBJLML-FQEVSTJZSA-N	507.182	3.934	0	40	KHAB	
COc1ccc(NC(=O)[C@H](C)N(Cc2ccccc2C)C(=O)CN2C(=O)C(=O)c3ccccc32)c(OC)c1	3766544	XIKLRVCFVMYUHA-IBGZPJMESA-N	515.566	3.598	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(Br)cc1	8444707	YRVWXGATMGSNGP-OLROSQPISA-N	655.308	3.880	0	40	KHAB	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1cc2oc(=O)c3c(c2cc1Cl)CCC3	9034065	IUPDOQRNKSRGOL-QFIPXVFZSA-N	506.942	3.922	0	40	KHAB	biogenic
Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)c1	9193678	DAUHZEHAZNXDMN-CUNXSJBXSA-N	517.655	3.909	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1C	12483701	MXXZFTMXITWQHZ-RNWIMVQKSA-N	527.625	3.814	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	12563440	LIXCHJVCNHSBHN-UHFFFAOYSA-N	505.662	3.597	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCCC1)c1cc(OC)ccc1OC	13028775	MXONGYHELKUMFY-NDEPHWFRSA-N	537.661	3.894	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@H]3C)c2)cc1	13137255	GJYDZFQZYTYMGU-GOSISDBHSA-N	523.677	3.541	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1	13137257	RVZHOXPFORJDBC-UHFFFAOYSA-N	505.637	3.986	0	40	KHAB	
CC(C)N(CN1C(=O)N/C(=C\c2cccc(/C=C3/NC(=O)N(CN(C(C)C)C(C)C)C3=O)c2)C1=O)C(C)C	17223142	CZEZTRQEHHPQMD-NQGGHMMCSA-N	524.666	3.625	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCOC)S(=O)(=O)c2ccc(C)cc2)cc1	19856863	DGKFGTKBWZKYHE-UHFFFAOYSA-N	525.627	3.604	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)cc1	20061199	QAUQYQWBIJTLKC-UHFFFAOYSA-N	517.629	3.518	0	40	KHAB	
O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)N1CCN(C2CCCCC2)CC1	20378227	DKKVVVVSGKSGGI-UHFFFAOYSA-N	516.621	3.641	0	40	KHAB	
CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl	38145835	QDPZHRGBZKETHJ-UHFFFAOYSA-N	545.036	3.701	0	40	KHAB	
CCCn1cc(C(=O)N(C)Cc2ccccc2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1	67337793	ZQUWHYJZYGFOKK-UHFFFAOYSA-N	516.067	3.730	0	40	KHAB	
CCCCCOc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1	97947899	IRGHWVCRBOEAIQ-UHFFFAOYSA-N	545.478	3.531	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	97966489	USGFZWBVVYKKIB-LYRGBEMXSA-N	585.476	3.885	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccco2)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1	100290556	PKJKTXBHHAZCCF-JYFHCDHNSA-N	549.031	3.960	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)c1	101391142	INFMZOKDRQGTML-IDCDSMMUSA-N	526.980	3.998	0	40	KHAB	
CCCCN(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	103064611	OSIZHSKIVBPOAS-UHFFFAOYSA-N	545.669	3.551	0	40	KHAB	
CCOC(=O)CN1C(=O)S/C(=C\c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)C1=O	106743057	QDKMAQPWTVPLIV-NKVSQWTQSA-N	507.524	3.608	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1O	150418098	DNISARRUYKAXRB-NYFMKLKXSA-N	676.796	3.826	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC)c2ccc(F)cc2)cc1	222900557	FDPHSFQDFXCBQL-NRFANRHFSA-N	541.645	3.626	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223087406	MWAPJPUKXMBNMP-QFIPXVFZSA-N	517.692	3.883	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223220878	BLJQRHXQMNDTRB-ZWKOTPCHSA-N	584.533	3.564	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](CC)C(=O)NC)S(C)(=O)=O	223299325	QJXXVUPJDYCZDG-IBGZPJMESA-N	530.474	3.712	0	40	KHAB	
O=C(NCc1ccncc1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223439967	UDPGGGHMNBBKQD-YTTGMZPUSA-N	632.714	3.707	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223553927	AQQFKGPCDDVHMO-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223903112	GLUGQFUXDPCXHA-MRXNPFEDSA-N	544.899	3.812	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223993749	RKBHLPAVDOWECI-MHZLTWQESA-N	537.682	3.628	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2ccccc2Cl)cc1	224545812	FRPJVJXKUOUMKQ-UHFFFAOYSA-N	528.074	3.992	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224615288	YKKLFCHIVAMKCX-SANMLTNESA-N	583.682	3.778	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224946101	PIWKFOVGGVVLKK-AREMUKBSSA-N	583.682	3.528	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225046682	MBTQKKMYTVVLNY-FGZHOGPDSA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1	225197132	XUXSNMXIJBPSQV-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225241012	PVNQAHFJCMMHBY-WOJBJXKFSA-N	521.655	3.713	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)[C@@H](C)C(=O)NC(C)C)cc1	225674034	NJULXWYAUAYZML-QFIPXVFZSA-N	583.707	3.850	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)C1	260743300	ONVPNSFXILOSJL-YIXXDRMTSA-N	563.676	3.515	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	260745315	BNZGNGXUSPROAP-JOCHJYFZSA-N	517.692	3.882	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260863381	BWAFXKRSJUKENP-LJQANCHMSA-N	508.084	3.858	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cc(C)cc(C)c3)Oc3ccc(C)cc32)cc1	260888131	HUOJRLZRFSSINO-AREMUKBSSA-N	510.612	3.772	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1I	408826102	KQFFLYYJZNPRFC-BLJGQIRFSA-N	646.503	3.653	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n2[C@H]1c1ccccc1OC(C)C	408829401	NVYBXCJNVMBEIK-XXMKCSCWSA-N	506.624	3.903	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408939955	IZZOTHRHCVVTPT-FUJWGRRUSA-N	549.830	3.538	0	40	KHAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n21	408941151	JXTGEJVYRCGYJC-IYMWYRQMSA-N	543.439	3.664	0	40	KHAB	
Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)cc1	409127942	HEAPUNCEOSKDTQ-OYKKKHCWSA-N	503.580	3.728	0	40	KHAB	
CCc1noc(C)c1C(=O)N(C)CCC[C@H]1C(=O)N(C)CCCCC2(CCN(C(=O)OC(C)(C)C)CC2)COCC(=O)N1C	643560689	BAYYEXBCFDWGJG-VWLOTQADSA-N	619.804	3.901	0	40	KHAB	
O=C(COc1ccc(Cl)cc1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578355	UEJSJXFIUIVJSC-RRPNLBNLSA-N	559.103	3.669	0	40	KHAB	
CC(C)CCN1CCOCCOc2ccc(C(=O)NCCN3CCCC3=O)cc2Cc2cccc(c2)C1	643580926	YTSWCBLXGNHBEZ-UHFFFAOYSA-N	507.675	3.887	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccc(Cl)c(C(F)(F)F)c1	639000	IZFCVWXLQZFPSA-UHFFFAOYSA-N	503.930	4.000	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O	1792152	MRBSYRVDYJBHCN-UHFFFAOYSA-N	524.562	3.947	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc3oc(=S)n(CN4CCN(c5ccccn5)CC4)c3c2)cc1	2645502	NCUNLSVFHXKKJI-UHFFFAOYSA-N	511.629	3.948	0	40	KHAB	
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1	3295593	BMOQAKAGIUYEGD-UHFFFAOYSA-N	533.002	3.980	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074853	YAGNTTSZDIUPRF-GGAORHGYSA-N	529.016	3.796	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)ccc1C	12544745	PGSWFLGQCMHFJO-NRFANRHFSA-N	515.657	3.669	0	40	KHAB	
CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl	13984517	WEFIQGRSENHTJI-UHFFFAOYSA-N	515.009	3.501	0	40	KHAB	
O=c1nc2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)c(=O)n2nc1Cc1ccccc1	26963733	FXKPEPYEYVAEJI-JLPGSUDCSA-N	507.550	3.642	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)[C@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)cc1	100276125	MMOMVINCHWKEEC-NDEPHWFRSA-N	590.681	3.995	0	40	KHAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3cccc(Cl)c3)CC1)n2CCCSc1nc2ccccc2o1	101461799	MGXHGZGHODZYSO-UHFFFAOYSA-N	552.060	3.727	0	40	KHAB	
O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1	102917432	UUURKVAMCLMTHP-UHFFFAOYSA-N	543.432	3.839	0	40	KHAB	
O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1nc(-c2ccccc2)n(-c2ccccc2)n1	103013694	YXMIOXDYHGUUIF-UHFFFAOYSA-N	524.002	3.861	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCC(=O)N1CCOCC1	106696919	JOJBLSKJKISCDW-HMAPJEAMSA-N	500.548	3.699	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	111468238	RYRZTQFWSPKSTH-GTWFGUSFSA-N	511.603	3.891	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222584312	RMNFABGDGXJZIJ-FYYLOGMGSA-N	517.692	3.534	0	40	KHAB	
CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1	223284655	MOEHOKWMPJDTDN-IBGZPJMESA-N	537.436	3.711	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223804317	FUNVODBLAWOKOX-OAQYLSRUSA-N	512.047	3.969	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224091852	FPFKJPVNCNUKGU-KRWDZBQOSA-N	514.475	3.949	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	224677868	JRWBUIWASWLVIC-HSZRJFAPSA-N	508.084	3.994	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	224729784	IMXWYHDTOCVLQE-IBGZPJMESA-N	538.508	3.937	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224801018	VCYFPNPVGVPWRG-SFHVURJKSA-N	512.047	3.969	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224889177	NBRNRUQSYWPZKV-XMMPIXPASA-N	554.068	3.649	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225200720	LLNQYZVKKYGACI-ROUUACIJSA-N	520.051	3.597	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	225450805	JXEFQADSUBIKBR-XZOQPEGZSA-N	501.693	3.916	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225682103	BVOYDUGVERTDOP-KRWDZBQOSA-N	542.471	3.544	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225724863	JBRWPEZUOSINMZ-SFHVURJKSA-N	564.502	3.563	0	40	KHAB	
Cc1n[nH]c(SCCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)n1	226013925	VGKXXGWHGLOZAE-UHFFFAOYSA-N	514.460	3.519	0	40	KHAB	
CCN(CC(=O)NCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1ccc(Br)cc1	226054651	ZCSRMUGYHZUOOI-UHFFFAOYSA-N	525.856	3.890	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)c1	260723945	HZAMBZWIUUSNIS-JOCHJYFZSA-N	583.707	3.850	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1Cl	260728492	BTVQHSYURPFPGH-AREMUKBSSA-N	572.083	3.860	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260879667	NHUYVRWAIMMKSP-LJQANCHMSA-N	538.508	3.774	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	260967047	LUCSVAUDKHIKOL-OFVILXPXSA-N	517.692	3.964	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260991372	QCWPBNQZNYXGGG-REWPJTCUSA-N	533.691	3.500	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccc2c(c1)OCO2	408704669	RFOXICMSPBQUGE-UHFFFAOYSA-N	509.584	3.530	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C)cc2)n2c(s/c(=C\c3ccc(C(=O)O)cc3)c2=O)=N1	408839535	AIFJYRQVPAFZJW-ZDQFFALBSA-N	509.587	3.881	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	409027450	DKWJYZGWASWDFO-UHFFFAOYSA-N	542.057	3.993	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1O	409079521	KQLLYJRJFDZOLX-ABBNRAPFSA-N	541.629	3.987	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1	409139308	ADWFBOBHGICQEX-CAOOACKPSA-N	521.345	3.596	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1	409164289	GCWGUJAZNLUYBZ-VKHARKSUSA-N	623.731	3.945	0	40	KHAB	
CS(=O)(=O)CC[C@H](C(=O)OCC(=O)c1ccccc1Cl)N1C(=O)c2ccc(C(=O)OCC(=O)c3ccccc3Cl)cc2C1=O	409175894	DFNGHTVEGCMGRS-XMMPIXPASA-N	660.484	3.859	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC	409249584	UTWFLPGYNBJANU-VCHYOVAHSA-N	503.349	3.801	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OC(=O)c1ccc(OC)cc1	409409080	MQMFHVBPGQVEQD-MOSHPQCFSA-N	520.494	3.786	0	40	KHAB	
CCOc1ccc2nc(NC(=O)CN3CCO[C@@]4(CCCCc5ccccc5OCCNC4=O)C3)sc2c1	643554243	DLLHFFGQYYLDLP-NDEPHWFRSA-N	538.670	3.626	0	40	KHAB	
COc1ccc2nc(OC)c(CN3CCC4(CCCCNC(=O)c5ccccc5OCCNC4=O)CC3)cc2c1	643588709	HJNXAJMWZHISSV-UHFFFAOYSA-N	546.668	3.943	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(=O)(=O)N3CCCC3)cc2)o1	901802	JFHFQCRJPPQLBJ-GDLZYMKVSA-N	590.706	3.951	0	40	KHAB	
CNc1ccc(Cl)cc1[C@H]1c2ccccc2CCN1C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	3226418	YZIMALAZIYHQBJ-MUUNZHRXSA-N	556.084	3.956	0	40	KHAB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(F)cc2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC	3239701	QGEBPFAMBMODKO-KPKJPENVSA-N	540.569	3.789	0	40	KHAB	
O=C(O)CC[C@H](NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1	4916374	CLJOCPIDNYOSAI-RRPNLBNLSA-N	590.629	3.898	0	40	KHAB	
O=c1nc(C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)[nH]c2c1nnn2Cc1ccccc1Cl	6161806	FOMPJDRZXYGLBB-UHFFFAOYSA-N	535.029	3.938	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC(=O)N4CCCC[C@@H]4C)c4ccccc34)c(=O)n2[C@@H]1c1cccs1	8453627	VFVLHWZIYKWRLS-YCMVLJCUSA-N	574.728	3.825	0	40	KHAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(C)cc2)cc1	12479462	ZRCUKRWWIZEUKN-QHCPKHFHSA-N	523.659	3.687	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	12483218	FQMPVHGWGSQFFA-ZBLYBZFDSA-N	519.552	3.775	0	40	KHAB	
COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)n2)cc1OC	13305692	MALRMIPMHZWHDX-HZPDHXFCSA-N	517.629	3.878	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c1C	22913831	YQNOKTVNLNSGRE-UHFFFAOYSA-N	521.639	3.931	0	40	KHAB	
CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2cc(OC)ccc2Br)n(C)c(=O)n3C)CC1	33356163	RQXLPMCIASJDBU-UHFFFAOYSA-N	545.434	3.680	0	40	KHAB	
COC(=O)c1c(Br)c(OC)c(OC)c(OC)c1-c1c(C(=O)O)cc(OC)c(OC)c1OC	38337979	GNGSNLDPHRHDQZ-UHFFFAOYSA-N	515.309	3.653	0	40	KHAB	
CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)S(C)(=O)=O)cc1	59884891	QGQDGIQKIDDZCU-GOSISDBHSA-N	547.655	3.688	0	40	KHAB	
O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C[C@H](O)COc2c(F)cc(Br)cc2F)CC1	97985354	PSYIKOQIHXORGO-IBGZPJMESA-N	574.422	3.534	0	40	KHAB	
O=C(COc1ccc(Br)cc1)NC(=S)Nc1ccc(I)cc1C(=O)O	100008768	BPKCYAFSWGCZOE-UHFFFAOYSA-N	535.157	3.644	0	40	KHAB	
COc1ccc(OC)c([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)c1	100314236	SOEQDLNILQUGBC-XMMPIXPASA-N	551.669	3.905	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccccc2OC)C(=O)Cn2nnc3ccccc32)cc1	100335294	APNUOFKZZDQUHM-PWUYWRBVSA-N	543.624	3.514	0	40	KHAB	
O=C(CN1CCCC1)Nc1c(I)cc(I)cc1I	100623286	UGYNNZFCAWRKHM-UHFFFAOYSA-N	581.961	3.535	0	40	KHAB	
C[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	103084789	CIDFHBVCRIRUNF-HXUWFJFHSA-N	564.689	3.585	0	40	KHAB	
CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cc(Br)ccc4OC)cc3)nn12	105304211	HNUPFQMUFZZMJX-UHFFFAOYSA-N	531.461	3.991	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(=O)(=O)c2ccccc2)cc1	140023150	MWRHDPDWWFZMGQ-UHFFFAOYSA-N	551.650	3.728	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)CCCc4ccccc4)C3)cc2)n1	215961859	AGUHXNCBSXDYBL-HSZRJFAPSA-N	571.725	3.507	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	222422991	FAUYENFBWNRFJV-AWEZNQCLSA-N	520.866	3.885	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223179746	MXPFKQMGHREBAN-RTBURBONSA-N	596.544	3.708	0	40	KHAB	
COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223325946	LTWDQALGZYNQAG-LJAQVGFWSA-N	549.693	3.593	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223624415	OJGGCPSNSQFTMU-VWLOTQADSA-N	547.718	3.972	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1	223777064	MGYJSMXCPQPESX-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224142849	KHIFIQHINSFNTG-HNNXBMFYSA-N	560.461	3.825	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224270235	TYFFPVHYASZHHH-DEOSSOPVSA-N	543.686	3.746	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224418588	ZTDHBZGNNMHKQV-RUZDIDTESA-N	565.667	3.915	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224451645	NEKBQVDFJJVQSU-HXUWFJFHSA-N	560.500	3.720	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(Cl)cc3)Oc3ccccc32)cc1	224514210	IWMNZBGDHAMKHK-QHCPKHFHSA-N	502.976	3.500	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC	224687134	GMYOZPUGYQZCBX-NRFANRHFSA-N	545.702	3.644	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225211671	XPVZDYRIKKUPOZ-LJQANCHMSA-N	568.534	3.947	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	225216393	IEXWXLMUBZKZLX-QFIPXVFZSA-N	507.656	3.916	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225395424	FTQVJGLEWIEUBH-IBGZPJMESA-N	560.072	3.716	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	225452306	LFRHVWSDMVGRHQ-CYBMUJFWSA-N	551.290	3.685	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225544090	KCRDKZGCYLAMBM-HHHXNRCGSA-N	521.683	3.782	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225592305	FWCSYDFMSPKSPI-FQEVSTJZSA-N	521.655	3.713	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225620100	YIPXTJIHDLDJPI-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225627122	HWXXYBGQKWQDPI-VWLOTQADSA-N	574.099	3.509	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccc(OCc4ccccc4)cc3)c3sc(=O)[nH]c3S[C@H]12	245225656	BBDDYYAZHPSNEG-AKPRGIIDSA-N	548.642	3.573	0	40	KHAB	
O=C1[C@@H]2[C@@H](C(=O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3[C@@H]2C(=O)N1c1ccc(Br)cc1	247708349	GTHPUBGMNHZGTL-SBFWRKJZSA-N	540.377	3.924	0	40	KHAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl)S(C)(=O)=O	260722349	NVYMTMMWRGOOIP-RUZDIDTESA-N	546.064	3.627	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260758302	DCUYFKXIIOWCFJ-AREMUKBSSA-N	529.703	3.890	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	260874927	BJKYUWTUIYFNLM-OALUTQOASA-N	585.508	3.698	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	408688330	QOXRTOFEODFDQQ-YKTUVVHCSA-N	509.356	3.865	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1)c1ccc2c(c1)OCO2	408706169	WPIRHWXGDUAFSC-UHFFFAOYSA-N	566.057	3.973	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C\c3cc(Cl)ccc3OC)c2=O)=N1	408928291	ZGSPPQBRUGEVDM-MFUBYVTQSA-N	541.025	3.969	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC(=O)OC)c(OCC)c4)c(=O)n32)cc1OCC	408943744	LZFMNZKSGMUANB-NFYDWNOTSA-N	675.554	3.529	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	409022213	JNLVDCZOMTZFIK-DVRCALKUSA-N	639.528	3.569	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)s3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035552	PZSZIJZYDWZMFS-JDDNKDTNSA-N	621.531	3.573	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	409111788	DZURRUGVHMBPFM-AGGMBTAESA-N	618.893	3.554	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(Br)c1OC	409194812	MYFKUGQWDXJMNU-XSFVSMFZSA-N	546.443	3.851	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(C)cc2C)c1	409387538	RHWVTIRFWIJKSE-ZEQRLZLVSA-N	521.522	3.795	0	40	KHAB	
Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)S(C)(=O)=O)cc1	409409580	IGSTWNYBLDZQIZ-IBGZPJMESA-N	501.630	3.897	0	40	KHAB	
CC(C)N1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cn3cnc4ccccc43)CCO2)C1=O	643556958	PGDRJUDBBNYNKY-GDLZYMKVSA-N	504.631	3.676	0	40	KHAB	
COc1cccc(-n2nnc(C(=O)N3CCN(C(C)C)CCCN(S(C)(=O)=O)c4cc(Cl)ccc4C3)c2C)c1	643560140	LYAXYDHNIVNIMC-UHFFFAOYSA-N	575.135	3.760	0	40	KHAB	
CCc1nccn1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)c1	2037946912	YQMXOUXBZPUGBR-BDYUSTAISA-N	500.039	3.945	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2ccccc2Cl)cc1	982672	MCPWPPLKJBJACP-UHFFFAOYSA-N	522.048	3.878	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1OC)C(=O)c1snc(C(N)=O)c1N	6462016	YDUVDTGQCLPXNL-OAQYLSRUSA-N	527.622	3.660	0	40	KHAB	
Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	9193714	RQEQWFBTWHXFPJ-RBJSKKJNSA-N	515.589	3.944	0	40	KHAB	
Cn1c(=O)c2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc(-c3cccs3)nc2n(C)c1=O	11758308	PCLGTZYRRJUKBO-UHFFFAOYSA-N	508.412	3.793	0	40	KHAB	
COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)N2CCOCC2)cc1	12526218	AMQMOQQOQDFLQS-SANMLTNESA-N	509.628	3.608	0	40	KHAB	
COc1cc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)ccc1S(=O)(=O)N1CCCC1	12876829	SRAMUFXOUSYTKZ-UHFFFAOYSA-N	521.686	3.658	0	40	KHAB	
CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	13679771	NIPPNQLWIRIXQN-CLOONOSVSA-N	507.612	3.951	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@H]2CC[C@@H]1C2	15231198	IATFPLVBITVLSQ-RZQQEMMASA-N	510.397	3.791	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1OC	20009808	MFWSTCACEGLOSQ-FQEVSTJZSA-N	502.976	3.664	0	40	KHAB	
COc1cc(C(=O)N2CCN(c3ccccc3F)CC2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC	22253645	CRLQVXXKONSWHS-UHFFFAOYSA-N	527.618	3.772	0	40	KHAB	
Cc1cccc(N2CCN(C(=O)[C@H]3CN(S(=O)(=O)Cc4ccccc4)c4ccccc4O3)CC2)c1C	26113386	SORBSIWMURLSPK-HHHXNRCGSA-N	505.640	3.750	0	40	KHAB	
CN(Cc1ccccc1)C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	38140463	KXWOBFRFFDZLEY-UHFFFAOYSA-N	532.968	3.961	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1	44947888	SIIJTRAMJZPPQE-UHFFFAOYSA-N	514.600	3.575	0	40	KHAB	
Cc1ccc(C)c(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2F)c1	59671413	VDMOCAOYGWMPPV-IEBWSBKVSA-N	526.453	3.919	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC	97966111	WLKIECJOWOPIDL-QEYQTOMISA-N	542.613	3.658	0	40	KHAB	
CC[C@H](CO)NC[C@@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21	98048128	FHTMETYSLCJRQS-HUUCEWRRSA-N	564.205	3.725	0	40	KHAB	
COc1ccc(CNC(=O)[C@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@H](C(=O)NC(C)(C)C)[C@]34C=C[C@@]2(C)O4)cc1	100432096	BYXBNRBEEOENIB-IGJXTZBESA-N	552.071	3.620	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	100716082	VUKZEKRTVWOOAJ-GYNHSGLESA-N	532.618	3.787	0	40	KHAB	
O=C(CCCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O)NCCc1ccc(Cl)cc1	101330667	JQSAEINEJCGPAI-UHFFFAOYSA-N	551.087	3.962	0	40	KHAB	
O=S(=O)(c1cccc(-c2nn(CN3CCCCC3)c(=S)n2Cc2ccc(F)cc2)c1)N1CCOCC1	102992224	SXAQFWHBHIBBLW-UHFFFAOYSA-N	531.679	3.733	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	222653429	ZISZYMUPLZRRKE-CQSZACIVSA-N	520.866	3.885	0	40	KHAB	
COc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1OC	222660637	ZNYYFUDVQSKMGQ-SFHVURJKSA-N	512.584	3.548	0	40	KHAB	
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2O1	222750637	XBVUAVKOYDVOAW-GDLZYMKVSA-N	577.703	3.783	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	222799458	YVINVKRTJHYATK-HXUWFJFHSA-N	527.618	3.501	0	40	KHAB	
COc1ccc(C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)NCCc1ccccc1	222929730	DWQVKOLTPSVTFL-GDLZYMKVSA-N	585.682	3.940	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NCc2ccc(OC)cc2)cc1	222946073	AQZJQWYMMGAJSG-JOCHJYFZSA-N	567.708	3.668	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223156298	QRLAYOIRNZDAPO-SANMLTNESA-N	525.646	3.676	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223600384	YPCGLZGLZNBMFS-OAQYLSRUSA-N	524.083	3.837	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223780193	FIAPZYYPHUCDKV-QHCPKHFHSA-N	566.120	3.991	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	223819972	ZEHYZOXQTIWZOF-SFHVURJKSA-N	550.077	3.701	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223851087	UNZPPMLSZJOBGR-INIZCTEOSA-N	530.474	3.630	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224082047	IAICQRHHZABSRW-NDEPHWFRSA-N	581.735	3.945	0	40	KHAB	
Cc1cccc(N(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)S(C)(=O)=O)c1	224305243	IKWZCDVQAXQYPG-UHFFFAOYSA-N	571.721	3.555	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224716125	RGXZXIGCNWYVBU-MRXNPFEDSA-N	589.350	3.920	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225674477	NAOAPXVHISIPKZ-FQEVSTJZSA-N	566.120	3.847	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260754694	QVOFZQNQNJIQFM-HXUWFJFHSA-N	503.665	3.527	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260792184	NLGZYKVXFDFJHP-LJQANCHMSA-N	506.068	3.891	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	261035757	XWJBXMCCQMSXHA-YADHBBJMSA-N	517.692	3.882	0	40	KHAB	
Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)NCCc4ccccc4)cc3)CC2)c1C	408594236	PHAXPHKVCCJVEL-UHFFFAOYSA-N	507.656	3.552	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)cc1	408594505	SMWDDOCNFQRSBN-UHFFFAOYSA-N	563.963	3.825	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408777001	ULFBSZQWIQNYRT-VZIOXZNFSA-N	650.466	3.866	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408823826	GKOOUXKDFZCCDM-XSZPGNIMSA-N	522.623	3.603	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408909450	ULAYIOQKIFHSBY-OWXSRONMSA-N	536.650	3.993	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Br)c3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409031996	IIHIYLCGTRGLPU-XFOXHJFNSA-N	665.946	3.870	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c2=O)=N1	409154627	HAJFUAXAGRCSDQ-FABFSAKGSA-N	728.662	3.986	0	40	KHAB	
O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1)NCCOc1ccccc1	409337741	ULIGAKHMHSXVJO-ZMMDUFCOSA-N	505.621	3.895	0	40	KHAB	
CC(=O)N[C@@H]1[C@H](Sc2nc3ccccc3n2CCCOc2ccccc2Cl)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	504756688	WBAYQUFJSAUADP-QZLCNWOESA-N	648.134	3.907	0	40	KHAB	biogenic
Cc1cccc2c1N(C(=O)COc1ccccc1)CCCN(C(C)C)CCN(C(=O)C1CN(C(=O)C(C)C)C1)C2	643564962	PIXJJAOUSMEBQT-UHFFFAOYSA-N	548.728	3.964	0	40	KHAB	
CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2C1	643574942	CMXFGJXZXVUBSO-UHFFFAOYSA-N	554.084	3.806	0	40	KHAB	
CN(CCC(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3)c1ccc(F)cc1	1615107404	NRUPKBJQVNNJJR-JJZPZGAKSA-N	590.740	3.860	0	40	KHAB	
CCN1C[C@@]2(COC)CC[C@@H](OC)[C@]34[C@H]5C[C@H]6[C@H](OC)C[C@@](OC(C)=O)([C@H]([C@@H](OC)[C@@H]23)[C@@H]14)[C@H]5[C@@H]6OC(=O)c1ccc(OC)cc1	2061000343	LYUPEIXJYAJCHL-SZBLJOBKSA-N	627.775	3.600	0	40	KHAB	
Cc1cc(N(C(=O)[C@H]2COc3ccccc3O2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)ccc1-n1cnnn1	931131	NISCDCRXJVWJJL-KAYWLYCHSA-N	542.596	3.927	0	40	KHAB	
CCOC(=O)c1cn(-c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(F)c(N3CCCC3)c(F)cc2c1=O	1430499	AISCIRDLTQOWCI-UHFFFAOYSA-N	508.525	3.844	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)sc2c1CCN(C(C)=O)C2	3007274	VQEMKZMPXBNYKJ-INIZCTEOSA-N	533.672	3.502	0	40	KHAB	
CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)ccc21	3358521	VSWHZFBAEBLREK-UHFFFAOYSA-N	521.595	3.631	0	40	KHAB	
CC(=O)Nc1nc(Cl)c2ncn([C@@H]3O[C@@H](COC(=O)c4ccccc4)C[C@H]3OC(=O)c3ccccc3)c2n1	4945845	ARIPZPPNSHITFE-DNVFCKCGSA-N	535.944	3.808	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3Br)c(=O)n2[C@H]1c1ccc(OC)cc1	8407517	KWEIIYZSZFDIDL-NWKGEQBZSA-N	573.465	3.587	0	40	KHAB	
Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1F	12482931	BPSBVZDIKLYQGR-CCLHPLFOSA-N	501.562	3.949	0	40	KHAB	
O=C(CCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Oc2ccccc2)cc1	16490851	FOVPPJRJWYCXOS-UHFFFAOYSA-N	509.584	3.857	0	40	KHAB	
COc1ccc(CCNC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)cc1OC	20234319	MEKSNZPGQJKOMZ-UHFFFAOYSA-N	519.019	3.920	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1N1CCCC1=O	20455237	BERAAUVTZPKDAH-UHFFFAOYSA-N	519.576	3.563	0	40	KHAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)CC1	23077403	YPXXMQOJWFGHBF-UHFFFAOYSA-N	510.582	3.884	0	40	KHAB	
Cc1cc(Cc2ccc(NC(=O)CSc3nncn3C)c(C)c2)ccc1NC(=O)CSc1nncn1C	59089666	UEFUFGGLUHYIRF-UHFFFAOYSA-N	536.687	3.613	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)S(C)(=O)=O)c1	59886278	YNYYAELFGCYYKK-UHFFFAOYSA-N	547.655	3.526	0	40	KHAB	
COc1cc(C(=O)N2CCN(c3ccccc3OC)CC2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC	59931206	BVSGZHBTUOGODP-UHFFFAOYSA-N	557.644	3.780	0	40	KHAB	
CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C[C@H]2CCCO2)cc1)c1nc2ccc(Cl)cc2s1	60209314	ZENLHFGHUCPGET-LJQANCHMSA-N	537.107	3.958	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4c(F)cc(F)cc4s3)cc2)C[C@@H](C)O1	60209634	CJZTUGMZWHOBBH-IYBDPMFKSA-N	538.642	3.581	0	40	KHAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](C)n4nc(C(F)(F)F)c(Br)c4C4CC4)[C@H]3SC2)s1	97949157	KKPRHXAKGUKQMO-LXZCPCIYSA-N	653.528	3.794	0	40	KHAB	
O=C(Oc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1	98048241	OEAMHSJYHYPJLO-UHFFFAOYSA-N	525.608	3.641	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC3CCCC3)c3cccs3)n2)o1	100276731	HFVQBCZQGDNZQG-RUZDIDTESA-N	548.625	3.908	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	100336835	KJXPMZVDZLNRKY-CUBQBAPOSA-N	531.588	3.644	0	40	KHAB	
O=C1NC(=O)C2(C(=O)N1)[C@@H](c1cccc(Br)c1)CC(O)C[C@@H]2c1cccc(Br)c1	101629907	OUGRBOMKOICTTB-IAGOWNOFSA-N	522.193	3.586	0	40	KHAB	
Cc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)cc1S(=O)(=O)N1CCOCC1	103049648	DUCJULSVNRJPRN-UHFFFAOYSA-N	564.085	3.747	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222460764	LZJDQJMZQWAUQH-WZONZLPQSA-N	554.109	3.845	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222470402	KTLMHVTWWGHYLW-HXUWFJFHSA-N	527.618	3.501	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222675876	UVAOJHWRGIALEM-MRXNPFEDSA-N	522.454	3.930	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222942504	QFFPQUYWOSRPHH-XMMPIXPASA-N	523.646	3.886	0	40	KHAB	
S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Br)c2)N1CCN1CCOCC1	223152356	SFRDXHQJHDLSIE-PKTZIBPZSA-N	512.477	3.940	0	40	KHAB	
COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)c1	223209621	PESQSMIMQYCVJV-LOSJGSFVSA-N	506.628	3.823	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223396675	KQPKUIXMYOPOLN-VWLOTQADSA-N	587.670	3.600	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)cc1	223508798	UPEJIANJFXEGKI-PGUFJCEWSA-N	687.771	3.910	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	223689540	HEAMKBJBJUYHMU-QHCPKHFHSA-N	501.693	3.780	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	223873561	ABYNJUNPYRUDHL-NRFANRHFSA-N	505.656	3.932	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224083589	KPDWXEQGXWSXJH-QGZVFWFLSA-N	527.609	3.982	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224088536	CAHSDGIPPPUFNJ-MHZLTWQESA-N	551.709	3.936	0	40	KHAB	
C[C@H](C(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	224201933	ZBBWJBINSDKGML-GFCCVEGCSA-N	529.363	3.590	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224495962	PACOIFQMFJJWHK-FQEVSTJZSA-N	508.084	3.646	0	40	KHAB	
O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc(CN2CCOCC2)cc1	224559981	GDMBORYJZRJIHS-UHFFFAOYSA-N	532.037	3.823	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224842894	WAQXZISEHOJUJL-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225015942	NWYGLEXKGXOKQZ-XMMPIXPASA-N	503.640	3.848	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225028032	WOEKLFPHAWEWOE-RTBURBONSA-N	538.508	3.856	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2	225167266	CPBZCMSDQLCCHM-FQEVSTJZSA-N	561.676	3.619	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225376422	NCMZAFQHTPKLQG-WOJBJXKFSA-N	521.655	3.713	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	225395585	DRKVIYSNCDTLBN-GOSISDBHSA-N	576.046	3.609	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1	225722192	QJIRVIUNLCDUIT-NRFANRHFSA-N	581.577	3.868	0	40	KHAB	
COc1ccccc1CN(CC(=O)O)C(=O)[C@H]1OCC(=O)N(Cc2cccc(Cl)c2)[C@@H]1c1ccccc1	257244394	ILCDYBBMIWSAGJ-SXOMAYOGSA-N	522.985	3.931	0	40	KHAB	
O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2ccc(F)cc2F)C1)N1CCOCC1	257315501	VBSBBCJFKXUYMW-DEOSSOPVSA-N	529.005	3.717	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(OC)ccc2OC)c2ccc(F)cc2)cc1	260743685	OZPMSNJYKXBEPE-QGZVFWFLSA-N	502.564	3.924	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	260751959	DLLQQMNXHRAUNU-RUZDIDTESA-N	602.551	4.000	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260752859	DKAKOOVRQKIQRE-LJQANCHMSA-N	597.519	3.842	0	40	KHAB	
CCOc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	260832584	KRRVARZANZEPON-LJQANCHMSA-N	556.637	3.946	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)N1CCN(Cc2ccccc2)CC1	408635817	FRQVEVJJAPIFBV-UHFFFAOYSA-N	540.085	3.810	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)Nc1cccc(Cl)c1	408658340	QZAPVYZQSWHJCD-HXUWFJFHSA-N	505.958	3.534	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(OC)c(OC)c3)c(C)c2)cc1	408677809	RRPMIBITEZBPBG-UHFFFAOYSA-N	514.600	3.559	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1	408857216	JXTBIGOLNIRIJB-CSJROMOCSA-N	558.704	3.892	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)S(C)(=O)=O)cc1	408920223	BTBLDBGWLKWDOQ-UHFFFAOYSA-N	517.629	3.518	0	40	KHAB	
CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(Br)c(OC)cc3OC)c(=O)n21	409018323	UMYNNZIFQUUNPW-GVMLUORFSA-N	631.545	3.993	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(O)cc3)c2=O)=N1	409034138	NHZSXBJXGMGXRK-RQLGBQGVSA-N	513.015	3.946	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035540	JGNJNOAODLUZCE-AXADVEHHSA-N	804.397	3.664	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1cccc(OC)c1	409174178	LVLAMYPOOSZFQS-FMSLYGATSA-N	662.768	3.758	0	40	KHAB	
CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OS(=O)(=O)c3ccccc3)c(OC)c2)C1=O	409195068	PBTNPIPOOBNINB-CTFRJJSNSA-N	505.570	3.841	0	40	KHAB	
O=C(NCCSCc1c(F)cccc1Cl)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	409329681	HLSMMBLCBVGFMC-UHFFFAOYSA-N	507.436	3.817	0	40	KHAB	
COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)C2=O)cc1	409386117	LFNURYABDXRJQL-MYYYXRDXSA-N	528.565	3.861	0	40	KHAB	
CN1CCN(C(=O)CCn2nnc3ccccc32)CCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1=O	643582371	WEOVIKNVNARDET-UHFFFAOYSA-N	561.646	3.862	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)NC2CCCCC2)NC(=O)c2ccccc2OCCCCCCN(C)C1=O	1615153870	DNMKHTKPEXHUAX-UIOOFZCWSA-N	556.748	3.956	0	40	KHAB	
CC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCCN(CC(=O)O)CC1	1857794479	KGMVNFLKVJYADI-UHFFFAOYSA-N	558.717	3.878	0	40	KHAB	
COC(=O)c1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2c(C)cc(C)cc2[nH]c1=O	885208	FCPIEDOURVVKRT-UHFFFAOYSA-N	522.671	3.853	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccco3)n2)o1	888666	XUALZQZBBLTLBX-CYFREDJKSA-N	538.992	3.553	0	40	KHAB	
CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)c1	922703	HVCZKVCNXXRKIW-MUUNZHRXSA-N	527.629	3.899	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(CCc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	1325129	LCMOZUSTZMTJKL-UHFFFAOYSA-N	538.608	3.588	0	40	KHAB	
COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2cc1OC	1373691	RTIQTOIPNPYXPU-UHFFFAOYSA-N	558.570	3.650	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2162638	SQMANVZIACNFHD-KYRGTEIWSA-N	570.623	3.682	0	40	KHAB	
COc1ccccc1CNC(=O)C[C@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(F)cc3)N2C1=O	2968539	NAXCYPNCSWIHGJ-JOCHJYFZSA-N	545.596	3.871	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccccc1)Cc1ccco1)OCO3	6446539	UUUNBZADLUMUIL-WXVAWEFUSA-N	540.580	3.807	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(I)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	8438327	RYLRNKIDVVTOMW-IMEWXKHHSA-N	590.439	3.507	0	40	KHAB	
Cn1c([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CCCCC2)nc2ccccc21	8642700	PTCUKKPJZZUJEL-IDISGSTGSA-N	529.645	3.516	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3Br)[nH]c2=O)c(C)c1	45987613	CMEBTNRSRRAUMC-UHFFFAOYSA-N	508.419	3.713	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1	59928757	MKBMRAWIQJXOMU-UHFFFAOYSA-N	546.573	3.613	0	40	KHAB	
COc1cc(-c2cc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3O)c3ccccc3n2)cc(OC)c1OC	66166649	LSIXKWPWKOHOKI-UHFFFAOYSA-N	579.631	3.906	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](CC(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712193	HOQIEASJIWGZLJ-YZBPACDBSA-N	547.615	3.725	0	40	KHAB	biogenic
CSc1nc(NCCCN2CCOCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4	97954211	DJDOUMPNPOMGCY-UHFFFAOYSA-N	544.747	3.784	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)c(OC)c1	100335672	YXNZYOUFVVLSCT-NGOKVRLYSA-N	547.587	3.657	0	40	KHAB	
Cn1c(SCC(=O)Nc2ccccc2N2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1	100451153	LSRXDNZYVFSWEB-UHFFFAOYSA-N	540.715	3.988	0	40	KHAB	
CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)n2Cc2ccccc2)C1	102282514	ZCBMJKYGLNWGKR-XMMPIXPASA-N	599.779	3.918	0	40	KHAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1C	103017182	KOMREIFPORFFRT-NDEPHWFRSA-N	597.759	3.695	0	40	KHAB	
CC[C@H](c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)n1Cc1ccccc1)N(C)C	103121565	JNLWXNUPEATLCE-TYBLODHISA-N	586.784	3.868	0	40	KHAB	
COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccccc4OC)cc3)CC2)c1	104146966	MBMVUWRBKUFTJU-UHFFFAOYSA-N	534.638	3.802	0	40	KHAB	
CN(c1ccc(C(=O)NCCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1)S(=O)(=O)c1ccccc1	105584479	XAFOVBIOABSZAC-UHFFFAOYSA-N	620.753	3.887	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	106019840	TWOYAGWIWLPMEP-UHFFFAOYSA-N	539.654	3.565	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Br)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	164842933	OKGNVJGISZOFPO-DMVFFGLYSA-N	642.322	3.942	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	222630968	GIQPNFGNPZYHFT-RUZDIDTESA-N	572.525	3.764	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223149205	BRVAULPBALVFGW-AREMUKBSSA-N	525.646	3.676	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223556934	IIEINSOHEGHNIM-HXUWFJFHSA-N	523.646	3.887	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223718424	TXNWVALGFUKQPV-QHCPKHFHSA-N	517.692	3.883	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223754043	LQRZUQJMFOPJCX-NDEPHWFRSA-N	551.709	3.800	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	223820000	TTZHNENMABPNOA-IBGZPJMESA-N	564.104	3.743	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224332547	JMRRCOKIORLASY-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1I	224823299	UHHQPVADZXUIDD-UHFFFAOYSA-N	500.402	3.764	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225252874	KOQHOEUCXITFHL-IBGZPJMESA-N	596.544	3.710	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225393944	VDQRYMJNQOQGDX-RTBURBONSA-N	524.083	3.755	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225418428	XKURVRSQIZUHBR-HSZRJFAPSA-N	533.691	3.584	0	40	KHAB	
COc1ccc(OC[C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1	225657868	WDOWYBKOHVTYPE-NSHDSACASA-N	517.416	3.852	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	225691557	GTWPKDHVHCYQLN-FQEVSTJZSA-N	538.110	3.879	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226083022	CDPXNACJKDGLGW-UHFFFAOYSA-N	604.150	3.614	0	40	KHAB	
O=C(C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)N1CCOCC1	257258221	KSWRXCQCOCRNDW-VWLOTQADSA-N	507.052	3.580	0	40	KHAB	
CC(C)CS(=O)(=O)N1CC(C)(C)CC2(CCN(CC(=O)Nc3ccc4c(c3)OCCCO4)CC2)C1	257284047	PBBAMAKTOPHUSX-UHFFFAOYSA-N	507.697	3.586	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCC3(c4ccccc4)CCOCC3)Oc3cc(C)ccc32)cc1	260767598	NWQRFPUBGXNGIX-HHHXNRCGSA-N	536.650	3.825	0	40	KHAB	
COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260900121	UWZDRLBTIJDNHZ-MUUNZHRXSA-N	551.709	3.789	0	40	KHAB	
CCOC(=O)c1c(C(=O)OCC)n(S(=O)(=O)c2ccc(C)cc2)c2c(OC)ncc(Br)c12	306145256	ZBCJKPKRRJCEJZ-UHFFFAOYSA-N	525.377	3.706	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408915244	YTDZQRQSXCUZMZ-WVWKGNOCSA-N	529.014	3.565	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@H]1c1ccc(OC)cc1	408983234	GMOYAYDBCVMMCW-FGSNJIQSSA-N	542.613	3.658	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(C)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409045518	PUOXUFCTGBTIEX-PNZYDNNZSA-N	506.624	3.903	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccccc2)cc1Cl	409115300	LQOPJCMNGBKZIE-UHFFFAOYSA-N	522.048	3.878	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@@H]1c1cc(Br)ccc1OC	409121666	VLWIMJGKZJCWLH-YDJIHCHBSA-N	633.318	3.654	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2cc3c(cc2Br)OCO3)C1=O)N1CCc2ccccc2C1	409375608	NABCHXHLGKSZBD-UFWORHAWSA-N	501.358	3.799	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(Cl)cc2)c1	409381621	IBPNQMVCJWFYOW-YADHBBJMSA-N	527.913	3.832	0	40	KHAB	
CCc1nccn1CCCOc1ccc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)cc1OC	585270904	DMDKMIICMYLMJL-NDEPHWFRSA-N	513.610	3.705	0	40	KHAB	
O=C(NCCN1CCCC1=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1	643584114	TYIMPUVFOFUNLF-UHFFFAOYSA-N	506.647	3.505	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)N(NC(=O)c3cccc(F)c3)C2=S)cc1	720879	MZEGIVPTGMDJQW-QHCPKHFHSA-N	564.595	3.687	0	40	KHAB	
Cc1cc2cc([C@H](c3nnnn3CCc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2cc1C	1362248	VNZPVHDBNUGEIL-HHHXNRCGSA-N	537.624	3.515	0	40	KHAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccc(I)cc1	3515455	LSTFFXTUFWIYII-UHFFFAOYSA-N	562.385	3.838	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	8437871	HTROSEDEIVLMAZ-JYXZFHPPSA-N	540.597	3.673	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1ccccc1OC	8575623	RTLCOTTVJUQUDY-XXMKCSCWSA-N	544.585	3.765	0	40	KHAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2ccc(Cl)c(C)c2)CC1	12523075	BZWNBTIJLRHNDZ-UHFFFAOYSA-N	535.110	3.982	0	40	KHAB	
C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)NC(=O)NC1CCCCC1	12546634	MYFBAXJVDOSDCQ-ZDUSSCGKSA-N	514.025	3.906	0	40	KHAB	
COc1cc([C@@H](Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C(=O)NC(C)(C)C)cc(OC)c1OC	13502517	SPJXVOMCRGZMGC-JOCHJYFZSA-N	505.637	3.565	0	40	KHAB	
COCc1cccc(N2C(=O)[C@H]3C[C@@H]([C@@H]4CC(=O)N(c5cccc(COC)c5)C4=O)C=C(C)[C@H]3C2=O)c1	13571977	ZBWYVZCZEVKCGU-OAFYVUHTSA-N	502.567	3.631	0	40	KHAB	
Cc1cccc(N2C(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)=NN/C2=C2/C=Nc3ccccc32)c1	14092987	VRAQTOINDPPMPJ-DARPEHSRSA-N	518.624	3.780	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)c2ccccc2OC)cc1	22527430	DDZIDDRXRNVHCS-UHFFFAOYSA-N	520.611	3.710	0	40	KHAB	
CCOC(=O)C1=C(CSc2nc(O)c3cnn(-c4ccccc4)c3n2)NC(=O)N[C@@H]1c1cccs1	23982800	NGKUUOCZLLLKMO-GOSISDBHSA-N	508.585	3.546	0	40	KHAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)Oc2ccccc21	60018299	BDMBEWMCKLPVKG-NRFANRHFSA-N	556.449	3.960	0	40	KHAB	
O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C(F)(F)F	62260663	FNRMNMMETFNKCU-MSOLQXFVSA-N	501.427	3.925	0	40	KHAB	
COc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1	97994522	FTXPXPAELZWWFG-UHFFFAOYSA-N	524.624	3.568	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1	101110089	RSXWDBTWPRRKSO-XTQYNZLPSA-N	548.599	3.878	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1NC(=O)[C@H](C)NC(=O)c1ccco1	102994394	LJUZYOFLEKRCQK-ZDUSSCGKSA-N	522.377	3.609	0	40	KHAB	
CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)cc1	103048456	FTTNGCRMDAYKMA-UHFFFAOYSA-N	598.747	3.775	0	40	KHAB	
COC(=O)[C@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(C(F)(F)F)c1	103069855	GEPZKERBDCWFQO-HNNXBMFYSA-N	556.588	3.628	0	40	KHAB	
COC[C@H](C)NC(=O)Cn1cc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)cn1	103082548	CBOKFEUGJAGTLX-RRQGHBQHSA-N	539.946	3.797	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1	103789251	YTTLQQHGFWDCQC-GTVARFKMSA-N	550.942	3.781	0	40	KHAB	
COc1ccc(CCN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1OC	150372321	GRBSJHFFFZQMLR-DICHSLLOSA-N	662.719	3.621	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	222461808	ZRJLRZNDJBVQIG-RUZDIDTESA-N	544.073	3.501	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222617989	QTDYGBJLCNFGPI-XMMPIXPASA-N	588.524	3.610	0	40	KHAB	
C[C@H](C(=O)NCCN1CCOCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222790697	ZANCSTSSPYKPJF-JOCHJYFZSA-N	633.142	3.524	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223126368	KGGOMSSIYYMMPJ-HHHXNRCGSA-N	579.719	3.780	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223187579	QDGBQGPCRHQMHU-QZTJIDSGSA-N	571.513	3.533	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223529031	VBFRXMMSWLXRAX-JOCHJYFZSA-N	523.655	3.585	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223745283	KWANTNMRGGBJIJ-MHZLTWQESA-N	537.682	3.546	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(C)c1	224254074	WTYXKHBRTWVDKW-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
COc1cccc(CN(C(=O)COc2ccc(I)cc2)[C@H](C)C(=O)NCC(C)C)c1	224448873	LJGOPWBFPMFAQL-QGZVFWFLSA-N	524.399	3.868	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224713987	CRLSBKSKLAQADO-KRWDZBQOSA-N	554.482	3.830	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224920671	WNJMPUMNEXRCID-JOCHJYFZSA-N	524.083	3.694	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	224982479	KMHLLIGUXJBWKP-QFIPXVFZSA-N	583.707	3.851	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1	225189136	LFGYRAHDSBDXMR-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	225196035	UNQVGIXDGZFZLX-LJQANCHMSA-N	590.098	3.724	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225218307	OZDYRIYXYOMJHM-GOSISDBHSA-N	566.518	3.751	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	225222309	DGJMACZGMAQPHQ-HSZRJFAPSA-N	537.682	3.979	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225435265	RANOMIHWNQKOSW-QFIPXVFZSA-N	508.084	3.791	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	225458482	RLWDKQPIYXGDFQ-HXUWFJFHSA-N	588.524	3.957	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	225475165	RZUYFHHEXKOFJO-LJQANCHMSA-N	574.497	3.816	0	40	KHAB	
Cc1ccc(CN(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1	226014993	IQELJXCGGSNJFA-UHFFFAOYSA-N	529.684	3.692	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260787491	MMDWOVLDLFFXDZ-HSZRJFAPSA-N	503.665	3.573	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260817801	WLJDBAVDMVUYAN-OAQYLSRUSA-N	547.718	3.972	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	260999890	RLXNPGZKIYDMRM-REWPJTCUSA-N	505.656	3.931	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)N1CCN(c2ccccc2F)CC1	408533235	QDMYJWUXANHMKY-UHFFFAOYSA-N	530.021	3.958	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2cccc(Cl)c2C)cc1	408619116	MDUMDKBCLDJUOP-UHFFFAOYSA-N	513.019	3.981	0	40	KHAB	
CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408679589	CREIVZXXHAAHPS-RZDFJLBCSA-N	500.595	3.712	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)c(OC)c(OC)c4)c(=O)n32)cc1OCC	408932255	BSCYBKYVJCBMTF-GSFLASDGSA-N	603.491	3.595	0	40	KHAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3OC)c(=O)n21	408959334	ZHYMULDLIKVOTK-JUTHHCEFSA-N	617.518	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Br)c3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409031993	IIHIYLCGTRGLPU-AXADVEHHSA-N	665.946	3.870	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409122363	YNIDREWXGBSIJK-QQYUXEJHSA-N	560.031	3.936	0	40	KHAB	
CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCNc3nc(C)cc(C)n3)Cc3ccccc31)N2Cc1ccccn1	643567353	DCCPQZJSROZTSS-WUFINQPMSA-N	541.700	4.109	0	40	KHAB	
O=C(C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)N1CCOCC1	2037905444	HTJSWBBUSPGWPE-DEOSSOPVSA-N	526.577	3.804	0	40	KHAB	
CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	1774472	FCKZTIJDEVLPKU-IZZNHLLZSA-N	509.562	3.666	0	40	KHAB	biogenic
Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2CCCN2[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1C	13684366	MHYRXIQJRCPVSR-PZTYDPALSA-N	502.574	3.843	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)CC1	20236242	RFUMPYXGHLGFPH-UHFFFAOYSA-N	523.655	3.865	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(F)cc2F)ccc1N1CCOCC1	25386739	FETAGZXVOFFONH-UHFFFAOYSA-N	503.527	3.863	0	40	KHAB	
Cc1c(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3ccc(F)cc3)cc2)c(=O)n(-c2ccccc2)n1C	36393191	JFUQYBNBJQYALI-UHFFFAOYSA-N	508.575	3.697	0	40	KHAB	
CS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2ccc3nccnc3c2)C1	39563640	VSEMZDUTCHGZOJ-XMMPIXPASA-N	507.597	3.541	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	60028688	ZDIPJNXCQJVHRT-UHFFFAOYSA-N	535.047	3.963	0	40	KHAB	
O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCCCN1CCN(c2ccccc2F)CC1	97986897	DZRCSPXDTOPDGU-UHFFFAOYSA-N	585.659	3.632	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccco3)n2C)sc2c1CCCCC2	98049593	OKLUAJAWRPHINR-AWEZNQCLSA-N	531.660	3.965	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@H]1c1cccc(OC)c1	100304067	QMTKUUQIYGXSFA-OLIAQGHGSA-N	556.640	3.961	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)cc1	100335406	LZWCRHKESQYHFM-SVEHJYQDSA-N	543.624	3.908	0	40	KHAB	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1OCCOc1ccccc1[C@@H]1NC(=O)NC(C)=C1C(=O)OCC	100926338	CJOXLYYEDBUCFH-UIOOFZCWSA-N	578.622	3.526	0	40	KHAB	
CCc1ccc2c(c1)[C@@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2	101385486	GFMHPHQBITXXLU-PTLRTPRYSA-N	548.599	3.669	0	40	KHAB	
CC[C@@H](c1nnc(SCc2nnc(-c3ccc(Br)s3)o2)n1CCN1CCOCC1)N(C)C	102220141	WHPPDXVAHSUQTM-AWEZNQCLSA-N	542.529	3.789	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	111461217	LUJRYVFGEFHTLA-CNEDASOKSA-N	547.427	3.561	0	40	KHAB	
Cc1c(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c(=O)n(-c2ccccc2)n1C	113944824	XELBLSHAWOAEOF-KRWDZBQOSA-N	537.469	3.972	0	40	KHAB	
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1S(=O)(=O)Nc1ccccc1	215904474	YCYDRZJVRNFRIK-UHFFFAOYSA-N	523.596	3.639	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222601189	GSAXSCJNSLPLGH-UKILVPOCSA-N	530.735	3.681	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222650181	WZKOSRCXYIFNBY-XMMPIXPASA-N	521.655	3.713	0	40	KHAB	
C[C@@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222855519	OUWIHXPMORHMFY-NRFANRHFSA-N	604.100	3.613	0	40	KHAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl)S(C)(=O)=O	223186083	NVYMTMMWRGOOIP-VWLOTQADSA-N	546.064	3.627	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223346391	FGWPBBBKVHXXMW-FQEVSTJZSA-N	514.475	3.930	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	223434406	INYNFRHKTZEPJY-SANMLTNESA-N	539.654	3.807	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C(=O)NCCCOC)c2ccccc2)cc1	223517943	ATYSPTVTXMFZFX-SSEXGKCCSA-N	581.735	3.849	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	223644333	LKEVAJKMJUFTFL-NRFANRHFSA-N	511.619	3.883	0	40	KHAB	
C[C@H](NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	223856161	PDKHJPNRSBABSA-AWEZNQCLSA-N	507.461	3.821	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	223969238	JPWDDDWFJYXZMO-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223993694	RKBHLPAVDOWECI-HHHXNRCGSA-N	537.682	3.628	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224069073	RXNXFJGOBIWAEZ-VWLOTQADSA-N	501.693	3.854	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224082001	IAICQRHHZABSRW-MUUNZHRXSA-N	581.735	3.945	0	40	KHAB	
Cc1cc(C)cc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1	224089919	NWOADXKYXBRTNS-UHFFFAOYSA-N	509.466	3.803	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	224099180	KRQCPVJPYDRAMZ-SFHVURJKSA-N	568.534	3.946	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	224293311	IORBPUPMVVHMFZ-UHFFFAOYSA-N	592.139	3.900	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224540963	FVGOQJMGUMFSSK-SANMLTNESA-N	529.703	3.944	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224605280	CYAXYSBGZSWENN-DEOSSOPVSA-N	501.693	3.957	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224742044	BMOUNVNKVTZLFU-QFIPXVFZSA-N	529.703	3.944	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225486866	YQSIEPXPHRBDQF-PXDATVDWSA-N	517.692	3.964	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225505453	IJLNQGVXKAZUKO-DEOSSOPVSA-N	558.498	3.601	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225509243	NCPNZLAJPBJWNA-NBGIEHNGSA-N	515.676	3.686	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)cc1	260740680	MRFRVHVKTVJZEK-JOCHJYFZSA-N	583.707	3.850	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260754784	BTPQQBYABNZLCQ-OAQYLSRUSA-N	515.676	3.554	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261021343	WDMUDBSUFLSFLW-OAQYLSRUSA-N	517.692	3.882	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1	408622839	WEOWIRKNKXMRSD-UHFFFAOYSA-N	549.001	3.986	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)CC1=O	408641185	KZXOKTVLLBRIAZ-KQXJYPEGSA-N	508.958	3.843	0	40	KHAB	
COc1ccccc1Oc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)cc1	408661010	NYSRKPJNPLPRET-LJQANCHMSA-N	517.538	3.981	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc1Br	408681158	FEHHHFONIZHTRO-HNBCFHINSA-N	539.426	3.882	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4sccc4Br)c(=O)n32)cc1OCC	408937256	QEJTYTHQYQCBIS-FJZBCQJGSA-N	549.468	3.640	0	40	KHAB	
O=C(O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1I	409013673	NGCWQAFERVJLPE-XDHOZWIPSA-N	686.322	3.902	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC)c(Cl)c4)c(=O)n32)c1	409021979	BMMCCUQOIPPQQL-VVOOWDFBSA-N	513.015	3.857	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409108328	WBZGTTBOYCEFPX-GWXSLXSZSA-N	749.624	3.676	0	40	KHAB	
Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CC(=O)O)C3=O)cc2Br)cc1	409130672	UCSHUJGMNRBIBV-RQZCQDPDSA-N	505.346	3.896	0	40	KHAB	
Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O	409273680	KYKREOZBMCCXRT-CIAFOILYSA-N	530.002	3.561	0	40	KHAB	
COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O	604406169	XSYKCIHESZSDAM-FQEVSTJZSA-N	505.527	3.570	0	40	KHAB	biogenic
O=C(c1csc(Cc2ccccc2)n1)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1	643554991	VYHSABIOBZPTJK-NDEPHWFRSA-N	505.640	3.867	0	40	KHAB	
CC(C)CN1CCCN(C(=O)Cn2ccnc2)Cc2cc(F)ccc2N(C(=O)c2cccnc2)CCC1	643572674	MOSMNSCTVQTBCB-UHFFFAOYSA-N	506.626	3.845	0	40	KHAB	
COc1ccccc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)Cc1nnnn1Cc1ccc(F)cc1	1373932	PBUBUVCAITTYFK-UHFFFAOYSA-N	542.571	3.684	0	40	KHAB	
Cc1c(C)c2c(c(C)c1OS(=O)(=O)O)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2	1532925	MTCJRDKAPLOLHD-NTKDMRAZSA-N	521.613	3.850	0	40	KHAB	in-vitro
CCN(C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1cccc(C)c1)[C@@H]1CCS(=O)(=O)C1	3351898	QGLUYQNPTJNMNL-GOSISDBHSA-N	505.687	3.500	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N	6134165	YMVNWRQYMMFHQD-LJQANCHMSA-N	503.625	3.571	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	8443371	KETQTWRPOGEMQL-GVMLUORFSA-N	574.611	3.774	0	40	KHAB	
COc1cc([C@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2CCCO)cc(Br)c1O	8845160	OSQUADMRHUYFJF-FQEVSTJZSA-N	502.365	3.803	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N[C@@H](NC(=O)OC[C@@H]2CCCO2)C(Cl)(Cl)Cl)cc1	12524278	CWRFAJXDAGIQPD-HOCLYGCPSA-N	502.848	3.731	0	40	KHAB	
C[C@H](OC(=O)CNS(=O)(=O)c1c(F)cc(F)cc1Br)C(=O)C12CC3CC(CC(C3)C1)C2	12935811	YRQRZXBVZOAVMU-OWFXSXJRSA-N	520.392	3.723	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	13032532	OPDJCVLZXMGEQG-VWLOTQADSA-N	503.559	3.875	0	40	KHAB	
CCN(CC)C(=O)[C@H]1CCCN(C(=O)Nc2ccc(NC(=O)N3CCC[C@@H](C(=O)N(CC)CC)C3)cc2)C1	13152081	GPFCZCVDCGSKEQ-SZPZYZBQSA-N	528.698	3.911	0	40	KHAB	
Cc1cccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1	19941284	LGDCDXRGFUMSDO-HSVJZKSBSA-N	501.624	3.692	0	40	KHAB	
Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1	22869827	AGEDGCFHWSKQQV-MUUNZHRXSA-N	541.656	3.882	0	40	KHAB	
O=C1Oc2cc(O)cc(O)c2[C@@H](c2ccc(O)cc2)[C@H]1[C@H]1C(=O)Oc2cc(O)cc(O)c2[C@H]1c1ccc(O)cc1	38139492	WCAMADNGWUBZMH-ZBVBGGFBSA-N	542.496	3.955	0	40	KHAB	biogenic,in-vitro
O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1	97980204	RSHLGIKYLPQXKF-AQTBWJFISA-N	569.492	3.642	0	40	KHAB	
CN(C(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21)C1CCCCC1	97986780	MUEYSTROLNOLBT-UHFFFAOYSA-N	568.696	3.621	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)cc1OC	100276197	GJANOGZWQRYWKQ-MHZLTWQESA-N	590.637	3.719	0	40	KHAB	
COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CCCCC(=O)NCc2ccco2)c(=O)c2ccccc21	101331478	HCXAFIJESCSVHG-UHFFFAOYSA-N	538.988	3.544	0	40	KHAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc1	103013214	HKJWVHMSYIJTKD-UHFFFAOYSA-N	547.655	3.510	0	40	KHAB	
Cc1cccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)nc3ccccc3c2=O)c1C	103092990	VJLGKHTUXHNETP-UHFFFAOYSA-N	564.689	3.754	0	40	KHAB	
CC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccccc1	103139053	OMQHLXGWMRTVCA-UHFFFAOYSA-N	591.715	3.948	0	40	KHAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)c1	106540430	MQKUSZUQNOROTM-UHFFFAOYSA-N	543.667	3.704	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	150450185	BFPUTOLDOXKQRH-RTXJXEIKSA-N	622.291	3.758	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	222403743	OWVUHPCGHXLOMM-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1	222708847	MZYOHNKRNHJIRS-UHFFFAOYSA-N	508.596	3.951	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	223027268	PBIMAXJIKWEQCH-LJQANCHMSA-N	538.508	3.857	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223103617	AOAVPCSYAKLMCJ-VWLOTQADSA-N	572.525	3.991	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223203877	DVFRAOGDNZHVRP-QHCPKHFHSA-N	527.618	3.583	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	223419675	BJCOYDOQDYVVIB-QFIPXVFZSA-N	505.656	3.876	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	223466597	UWSBGWILCHVRNX-VWLOTQADSA-N	537.682	3.795	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1	223971258	XEWDFXDDZNOFGY-JOCHJYFZSA-N	553.681	3.843	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224550302	VDPWBUNOPIBFMR-HSZRJFAPSA-N	533.691	3.584	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224579584	GNXNATGGOYKZKU-XMMPIXPASA-N	545.702	3.850	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224595106	NYJYXJDTJANTQT-MHZLTWQESA-N	555.672	3.767	0	40	KHAB	
COc1ccc(CNC(=O)c2ccc(CN(c3ccc(OC)c(OC)c3)S(C)(=O)=O)cc2)cc1OC	224733851	GRZBKFPCAKXGRD-UHFFFAOYSA-N	514.600	3.617	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224751053	JBKXKRXMMTYYPW-NRFANRHFSA-N	512.047	3.825	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224760980	RGQAWDBUJFYFPA-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)c1	225080452	IFINNAQOQVYLRV-UHFFFAOYSA-N	513.597	3.558	0	40	KHAB	
CCN1CCN(CC(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)CC1	257339116	ZAGRSYRRZRTDBE-IGKIAQTJSA-N	571.560	3.731	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	260907027	FLTUZGOIZVLZTE-ROUUACIJSA-N	512.047	3.886	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)c(Br)cc1OCc1ccc(F)cc1	408548072	CTUMOLLGFFEZOR-CAOOACKPSA-N	507.312	3.632	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1NC(=O)c1ccccc1F	408555528	BAKBVWMATAKVPP-UHFFFAOYSA-N	541.601	3.712	0	40	KHAB	
CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1C	409151414	BEPUOZABOWVMBX-UHFFFAOYSA-N	502.438	3.959	0	40	KHAB	
CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409388545	MHOOCPZCPPBBEU-ORDRXGECSA-N	575.687	3.721	0	40	KHAB	
CC(C)CCN(CCCC[C@@H]1NC(=O)C[C@@H](C(=O)O)NC(=O)c2ccccc2OC[C@H](C)N(C)C1=O)CCC(C)C	643578475	WLYUYHRPTIDONF-RNXOBYDBSA-N	574.763	3.548	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC3CCCCC3)c3ccco3)n2)cc1	888334	QCSLFORWFFVJEB-NDEPHWFRSA-N	572.622	3.889	0	40	KHAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1	1333382	ACVHKGBYSUZCJI-UHFFFAOYSA-N	527.668	3.691	0	40	KHAB	
Cc1ccc(-c2nnc(Nc3ccc(C(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NC[C@H]1CCCO1	4030425	CQKZKUFCPGMJMC-OAQYLSRUSA-N	517.611	3.905	0	40	KHAB	
COC(=O)c1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1	6074439	FREBHKUCJLZGPV-HHHXNRCGSA-N	557.607	3.631	0	40	KHAB	
O=c1nc(C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)[nH]c2c1nnn2Cc1c(F)cccc1Cl	6173217	YQUURJCNUDJFEV-UHFFFAOYSA-N	570.956	3.943	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N	6462017	JOZQGKUYQDYBRR-GOSISDBHSA-N	503.625	3.713	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(OC)cc2)cc1	6601055	AUTDNDOASXSPGA-HSZRJFAPSA-N	539.658	3.782	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1	8692709	CUBXYBQRYVCXBM-UHFFFAOYSA-N	564.689	3.505	0	40	KHAB	aggregator
NC(=O)c1nsc(C(=O)N(Cc2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N	12715645	LCFDWGZUXYXILS-FQEVSTJZSA-N	515.636	3.857	0	40	KHAB	
COc1ccc(NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCCCC1	13131958	IULNVXMUPJZFTH-NRFANRHFSA-N	513.616	3.519	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1	20038395	BFZXVZTYFWEQSN-UHFFFAOYSA-N	515.613	3.533	0	40	KHAB	
COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1OC	30870818	ATKXJARQGFBSSK-UHFFFAOYSA-N	501.432	3.869	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(C)o2)cc1	100324656	CZZTZSAERFBCIR-QFIPXVFZSA-N	537.573	3.578	0	40	KHAB	
O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	100342442	TWGPMGLYVYONMW-UHFFFAOYSA-N	528.472	3.661	0	40	KHAB	
CNc1ccccc1C(=O)[C@@]1(C)[C@@H](C(=O)NCc2cc(OC)cc(OC)c2)[C@H]1C(=O)NCc1cc(OC)cc(OC)c1	100492939	LCQVIFWNBASQKG-OWLMVMDGSA-N	575.662	3.831	0	40	KHAB	
C[C@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2	195530267	PAYASKFREBQNNI-RMSQTDAPSA-N	554.738	3.708	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222819579	KARFSWGGEUROHK-QFIPXVFZSA-N	543.608	3.812	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(I)cc1	223026932	YWLDMYFZXRURHO-CQSZACIVSA-N	545.215	3.986	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223032540	BGKZZDWVSJDYGL-HXUWFJFHSA-N	534.000	3.987	0	40	KHAB	
CC(C)OCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223152940	MFILBCADEZJRSU-JGCGQSQUSA-N	655.789	3.797	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223260501	BTATXBQGKVCNEU-QGZVFWFLSA-N	589.471	3.530	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223396736	KQPKUIXMYOPOLN-RUZDIDTESA-N	587.670	3.600	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	223438385	UPNKDNSFOFMQGD-RUZDIDTESA-N	553.681	3.761	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223449451	NQSJROCATSEMIA-KRWDZBQOSA-N	528.046	3.587	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223554606	KRHRZUOZBBNJSQ-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223689017	BDCDNAXDNOVTCP-HSZRJFAPSA-N	501.693	3.834	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223879502	HQVKEEOFLRZOEL-KRWDZBQOSA-N	540.057	3.730	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224003101	HIEMMXPQXCEOIF-DEOSSOPVSA-N	517.692	3.802	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224045356	JKTYVMHJSMUQMG-MHZLTWQESA-N	551.709	3.936	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C)c1ccc(F)cc1	224181855	OCDHSSZBBLDIEF-MHZLTWQESA-N	568.715	3.993	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224477935	PIALLYUAVQBMBG-QFIPXVFZSA-N	517.692	3.739	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225000127	WACNOGYWGOXTTF-HSZRJFAPSA-N	513.704	3.996	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225195934	OHEHZBUYJUHKPC-FQEVSTJZSA-N	521.655	3.714	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225351799	ZFVLQJUYENUWMZ-QFIPXVFZSA-N	543.517	3.940	0	40	KHAB	
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c(C)n1CCCN1CCOCC1	225391403	CNONPMQVTJESPI-SVBPBHIXSA-N	568.769	3.771	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225519363	LQRLIHWALAJVER-HHHXNRCGSA-N	537.682	3.628	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225607823	XQRPVQKJUSQLCI-XMSQKQJNSA-N	541.089	3.814	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	225716796	ZPMLXXAZUZTOOD-IBGZPJMESA-N	568.534	3.803	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccc(Cl)cc3)CC2)cc1	225788455	KIOZKUVKIKOLMR-UHFFFAOYSA-N	578.137	3.768	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260769111	GKFXPJMXSCHDRT-OAQYLSRUSA-N	545.702	3.644	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	260894621	RVDIZWPOSPMOSM-MRXNPFEDSA-N	574.925	3.819	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C	260915014	RIRYYXNPBBRARN-LJQANCHMSA-N	585.508	3.555	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)c1ccccc1	260975060	JVWNIWVVJKGWIT-HHHXNRCGSA-N	568.715	3.993	0	40	KHAB	
O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)Nc1ccc(Br)cc1Cl	408677631	BALWVMIGBVPOQG-AWEZNQCLSA-N	521.751	3.673	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408770605	ZMEPOAWFVXVOJJ-QJWUKVPRSA-N	603.491	3.595	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccccc1	408826440	GNXRMDDBPQGNSS-BDPRQDHOSA-N	510.571	3.634	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)c(Br)cc1OCC(=O)OC	409249313	NEFZBXCDEUCSEZ-GIJQJNRQSA-N	503.349	3.801	0	40	KHAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CCC(=O)NC2(CCCC2)C(=O)N1	643572345	VBDFVRQBHYOWLL-UIOOFZCWSA-N	594.728	3.761	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)cc2)cc1	3428423	MSEADJNTSNZTPR-UHFFFAOYSA-N	547.964	3.737	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	6545026	HEDXUZAXTRYPBL-ZMUHTPIZSA-N	610.857	3.771	0	40	KHAB	
Cc1ccccc1CCN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1	12473695	WFJCAPVXJCWZCV-QHCPKHFHSA-N	523.634	3.757	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccco2)cc1OC	12478200	IFLIVOQWTZMVJU-HSZRJFAPSA-N	522.562	3.541	0	40	KHAB	
Cc1ccsc1[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	12480689	UFGRVLKBHIBHRD-JPYJTQIMSA-N	509.657	3.928	0	40	KHAB	
COCCn1c(SCC(=O)N2[C@@H](C)CCC[C@H]2C)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1	12706658	AWCAHQMJCDUBRC-BGYRXZFFSA-N	535.736	3.648	0	40	KHAB	
O=C(NC1CCCCC1)[C@H](c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	12707997	DVVRWXCVDUMGPJ-MHZLTWQESA-N	515.570	3.972	0	40	KHAB	
CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4cc(OC)c(OC)c(OC)c4)c(C)c3)nn12	14273857	CUXNAPSQTZYVEW-UHFFFAOYSA-N	512.617	3.876	0	40	KHAB	
CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)O	36543718	BTVGCEKXCBYAQS-TUNNFDKTSA-N	512.632	3.763	0	40	KHAB	biogenic
CCCCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(C)c(F)c3)c2=O)cc1	45899630	ALTPWBKZSUJAEB-UHFFFAOYSA-N	516.573	3.697	0	40	KHAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	57594471	HAPORNBDGHTWAH-RUZDIDTESA-N	518.593	3.683	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Br)cc3)S(C)(=O)=O)cc2)c1	59883241	AGDPWPNVVRASQX-UHFFFAOYSA-N	552.472	3.963	0	40	KHAB	
CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(C(=O)O)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O	67913308	CFAJIMXUZRPYDP-ZEZOLNGNSA-N	634.807	3.732	0	40	KHAB	biogenic,in-vitro
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2OC)C(=O)Cn2nnc3ccccc32)cc1	100335296	APNUOFKZZDQUHM-GIGWZHCTSA-N	543.624	3.514	0	40	KHAB	
O=C(c1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1	101056198	ZJKPLCTYKNWFSJ-UHFFFAOYSA-N	546.230	3.953	0	40	KHAB	
COc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn(CCCN4CCOCC4)c(=N)c32)cc1OC	101146716	HWWOAOUIVFVOPB-SANMLTNESA-N	542.640	3.882	0	40	KHAB	
C[C@H](O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1	101424747	NYZTTWBFGZKWBP-PPHZAIPVSA-N	534.590	3.842	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCNS(=O)(=O)c3ccc(OCC)cc3)cc2)cc1	103000424	YMVLEDAADSXXHS-UHFFFAOYSA-N	547.655	3.592	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Br)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	103903986	SHHONEXCLVRPRR-DMVFFGLYSA-N	612.296	3.934	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)c(=O)cc1[C@@H](NC(C)=O)CC2	108451561	ROSUMYMHZWPPMV-SBUREZEXSA-N	589.645	3.709	0	40	KHAB	biogenic
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	222519146	YYFNHRBUDGPXQM-REWPJTCUSA-N	533.691	3.582	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCNc2ccnc3cc(Cl)ccc23)C1	222550590	ZCJFRIIUCAJKSC-GOSISDBHSA-N	517.051	3.834	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	222892438	CEPOHEYVWGAGMF-XMMPIXPASA-N	517.692	3.882	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	222943268	RMQQHSLVKYLEEH-FQEVSTJZSA-N	557.644	3.592	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223118562	GJHYZLHRSZHBFB-LJQANCHMSA-N	585.508	3.699	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223855913	NHBGKLKDAYSWHJ-INIZCTEOSA-N	514.475	3.875	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224004149	DRNVIIGKBCQQBB-HSZRJFAPSA-N	568.534	3.947	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	224521117	ICTAQEAAFDCPDX-HHHXNRCGSA-N	553.681	3.843	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224606266	OCOTZWNKYDETRX-MHZLTWQESA-N	577.703	3.786	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224745282	GSIURTXHOJIOFY-FQEVSTJZSA-N	503.640	3.766	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224938743	JJDSZJPWICZYHN-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225126430	OAZZTQGDSDLDSI-FCHUYYIVSA-N	517.692	3.882	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225264146	OFQVIPGCYSFAGQ-NRFANRHFSA-N	531.572	3.944	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225624209	NKBWQPXORXRKDY-CQSZACIVSA-N	536.428	3.980	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2nnc(SC(C)C)s2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	225849381	CGROGAIWYMANKC-UHFFFAOYSA-N	568.699	3.907	0	40	KHAB	
Cc1cc(OCC2(CC(=O)N3CCN(C)CC3)CCN(S(=O)(=O)c3cccc(F)c3)CC2)ccc1Cl	257202420	ALSBIYVKSYEAOB-UHFFFAOYSA-N	538.085	3.802	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260880067	BWJOZHAEHFNBKY-MBSDFSHPSA-N	509.619	3.761	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1	408592783	LSQJYQQYDRUKFI-UHFFFAOYSA-N	528.583	3.926	0	40	KHAB	
COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)cc1	408617934	FEJCKLSVSAQAQL-UHFFFAOYSA-N	514.987	3.891	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(=O)(=O)c2ccccc2)c1	408622173	BEZQONWBCMDLIH-FMIVXFBMSA-N	535.666	3.757	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1cccc(C(F)(F)F)c1	408663585	YSEPZROSXHSZEI-LLVKDONJSA-N	518.275	3.687	0	40	KHAB	
CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCO5)c(=O)n32)cc1	408922344	OLXANJUSCXGTJD-VVOOWDFBSA-N	508.621	3.637	0	40	KHAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1I	408937534	QZLNLXNOGIQUSS-HYIDZWCSSA-N	634.492	3.819	0	40	KHAB	
CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3Br)c(=O)n21	409016622	QWIQLPANHNDTEV-GVMLUORFSA-N	631.545	3.993	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@@H]1c1ccccc1OC	409270236	GOZKPZFVCPQHIK-POEBIKTISA-N	548.646	3.650	0	40	KHAB	
O=C1C[C@H](c2cc(Br)ccc2OCC(=O)Nc2cccc(Cl)c2Cl)N2NC=NC2=N1	409378068	NBNSHIPDTOJQHN-CQSZACIVSA-N	511.163	3.949	0	40	KHAB	
CC(=O)N1CCC[C@H](c2cc(CCC(=O)NCCN3CCC4(CCCCCc5ccccc5OCCNC4=O)CC3)nc(C)n2)C1	643561446	MEXYOJWUWAQCAI-PMERELPUSA-N	632.850	3.954	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	870174	VOUUHYBWLHGXFZ-GJFKPFFXSA-N	544.585	3.765	0	40	KHAB	
COc1ccc(CCNC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)c(Cl)cc3[nH]c2=O)cc1OC	931587	HEEYLEZWFBFQFC-UHFFFAOYSA-N	559.132	3.759	0	40	KHAB	
COc1ccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5ccc(Cl)cc5Cl)c4[nH]3)CC2)cc1	1325071	HXLJGHARAIIBRU-UHFFFAOYSA-N	513.385	3.898	0	40	KHAB	
COc1cc(C(=O)Nc2ncc3c(n2)C[C@H](c2cc(OC)c(OC)c(OC)c2)CC3=O)cc(OC)c1OC	2104117	XGVSDKHAGBJDAS-AWEZNQCLSA-N	523.542	3.693	0	40	KHAB	biogenic
Cc1c(O[C@H](C)C(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3	2161088	PHVDLSUNZKMNJY-IQMFZBJNSA-N	504.539	3.747	0	40	KHAB	biogenic
CO[C@H]1[C@@H](OC(N)=O)[C@@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	3831231	YJQPYGGHQPGBLI-YEQSYCJSSA-N	612.632	3.627	0	40	KHAB	world
Cc1cccc(NS(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1	6130512	NBCOLHKJBQZJLU-HXUWFJFHSA-N	548.621	3.778	0	40	KHAB	
Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)O)C1=O	8400792	OHNPHMLELNNQPX-RQZCQDPDSA-N	505.346	3.896	0	40	KHAB	
Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)C(C)C)c1	8767260	YOGSYGXVGKZQAN-XMMPIXPASA-N	506.676	3.692	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)o1	12482413	LRKMRVVEKMZXJZ-FIPFOOKPSA-N	515.614	3.749	0	40	KHAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(OC(F)F)c2)CC1	12522189	BSCKUJATWHZPDO-UHFFFAOYSA-N	522.618	3.857	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1OC	13683519	FYUSFEAFXVUALL-QGZVFWFLSA-N	515.459	3.911	0	40	KHAB	
CC(=O)N1CCN([C@@H](c2cccc(Br)c2)c2sc3nc(-c4ccco4)nn3c2O)CC1	22852055	LQWBRURMTXDIID-KRWDZBQOSA-N	502.394	3.772	0	40	KHAB	
C[C@@H](CNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1	29493200	QDHNPYYMCFSYHE-QHCPKHFHSA-N	620.753	3.885	0	40	KHAB	
CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccccc4F)n(Cc4ccco4)c(=O)c23)C1	35432204	HWXSBQUZSZVUJN-UHFFFAOYSA-N	512.588	3.874	0	40	KHAB	
COc1cccc(-c2nn3c(=O)cc(CN4CCN(C(=O)Nc5cc(C)cc(C)c5)CC4)nc3s2)c1	41085894	HYSLOKIIILPUGG-UHFFFAOYSA-N	504.616	3.793	0	40	KHAB	
S=C(NCCN1CCN(C(=S)NC23CC4CC(CC(C4)C2)C3)CC1)NC12CC3CC(CC(C3)C1)C2	52521549	MMKNOTUTLUGISW-UHFFFAOYSA-N	515.837	3.880	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)S(=O)(=O)c1ccccc1	60028157	RAYBHBAZSSWOPG-UHFFFAOYSA-N	581.676	3.819	0	40	KHAB	
COC[C@H]1CCCN1C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(OC)cc3)[C@@H](C)[C@@H]2[C@H]1O	67898878	ADQGWFQXKMYFLH-NFDCKFKCSA-N	500.680	3.890	0	40	KHAB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	97944508	BPEQQUKBWXWCKT-CBYYHRJHSA-N	547.633	3.614	0	40	KHAB	
O=C(CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1)NCCN1CCOCC1	97951036	GCQMQDIIKWVFTQ-UHFFFAOYSA-N	526.713	3.710	0	40	KHAB	
NC(=O)C1(N2CCCCC2)CCN(C(=O)CSc2nc(O)cc(CSc3ccc(Cl)cc3)n2)CC1	97960024	HYPZJVXDINNOFM-UHFFFAOYSA-N	536.123	3.552	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1	100208170	RRFNZCKPSLNIEK-XSZPGNIMSA-N	546.576	3.984	0	40	KHAB	
CCCCCOc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccccc3Br)CC2)cc1	103768728	PMRBOXJNTQJVER-UHFFFAOYSA-N	545.478	3.531	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3Br)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	105498110	FNGITVVPYZHCNV-QCHPHUCNSA-N	573.465	3.587	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c(Br)c(Br)c1O	106757739	MEPWUSFINGSDLD-WQLSENKSSA-N	534.226	3.975	0	40	KHAB	
CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	150340515	QVSKZGQYQLYCFO-VWYPKUQYSA-N	667.829	3.843	0	40	KHAB	
COc1cc(OC)c(C(=O)O[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC	195999038	MUUXMIUZOYWJOF-UHFFFAOYSA-M	561.222	3.536	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222978033	FKFLRFANCZUPNU-OAHLLOKOSA-N	540.469	3.860	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223494690	DEUSQVDUKXWXKK-IBGZPJMESA-N	568.534	3.866	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223522668	LKVFWZWQOBEHPY-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223731411	QTICJDKHJDRVAK-GOSISDBHSA-N	536.492	3.691	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	223803852	BBCZLEQEWDXHBY-IBGZPJMESA-N	550.519	4.000	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224006089	FUHAACWBCJUZKH-QHCPKHFHSA-N	533.691	3.502	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCO2	224110134	UNNBITWUEBDOOM-KRWDZBQOSA-N	582.517	3.666	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224298388	RSQYMCQWGLVVPI-DEOSSOPVSA-N	536.094	3.981	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224533057	YJNUCCQWKVKVEU-NRFANRHFSA-N	530.474	3.712	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224682013	ZEQLSJCDMPFPEC-QGZVFWFLSA-N	510.031	3.721	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224731559	OYLROGYSRWCGCO-INIZCTEOSA-N	544.899	3.665	0	40	KHAB	
COc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O	224756141	IXEKGYIZUVRQBQ-UHFFFAOYSA-N	516.591	3.790	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1	224759125	MLPDVKWEQIHXCZ-MHZLTWQESA-N	521.683	3.780	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224836014	SKQSZHACXURTAE-GOSISDBHSA-N	512.047	3.969	0	40	KHAB	
COc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225131307	UAKYPCRRCHYDOW-VJGNERBWSA-N	531.653	3.501	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225334716	XIQYGAVEZWRJAB-VWLOTQADSA-N	575.728	3.735	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260747511	AJVYRGOWGZMBGH-GOSISDBHSA-N	613.518	3.542	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1Cl)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1	260818027	XAAPIVONPSHNTM-LJQANCHMSA-N	506.068	3.891	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)ccc1OCC(=O)OC(C)C	408603467	QZMVXAYCIDKOFD-IWIPYMOSSA-N	569.636	3.537	0	40	KHAB	
Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O	408641510	MFPQWWNPGXTICX-PZZFMAPHSA-N	500.526	3.650	0	40	KHAB	
CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1	408655424	HBNQNLAPIZXLBO-SYEHWYHSSA-N	500.551	3.664	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4c(C)[nH]c5ccccc45)c(=O)n32)cc1OCC	408933703	KFKGCHMFUTXFRX-KXERKJKRSA-N	517.607	3.605	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC	408986934	NVNGYQDNCCZLKY-VJUHFWBYSA-N	628.703	3.895	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1cccc(OC)c1	408994048	FJJRUUBRBMXBCW-ZPVURNRZSA-N	554.624	3.715	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\[C@@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1	409023745	OFMYRBIRXVASFB-WJOLIHQMSA-N	588.686	3.586	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OC)c(Br)c3)c2=O)=N1	409036514	RPPOCKKXINJMDF-CNSVBDKNSA-N	513.413	3.569	0	40	KHAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3c(C)cc(I)cc3C)n2C)cc1	409172054	BGFWFLBLWMOYLA-UHFFFAOYSA-N	579.464	3.635	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OC(C)C)c(OC)c2)C1=O	409236480	SBWHPYNSNXFWKF-LICLKQGHSA-N	518.364	3.785	0	40	KHAB	
COc1ccc(NC(SCC(=O)Nc2ccc(Br)cc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409379959	CZTITQSYISEPEO-UHFFFAOYSA-N	547.431	3.812	0	40	KHAB	
Cc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)S(C)(=O)=O)cc1	409409581	IGSTWNYBLDZQIZ-LJQANCHMSA-N	501.630	3.897	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1I	409410020	SPGQLUSEJZDVHC-UHFFFAOYSA-N	506.793	3.773	0	40	KHAB	
COc1ccc(CCOc2ccccc2[C@H](CC(N)=O)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)cc1	524731231	OYAQZXMEQIXKAA-NYULUDCUSA-N	611.695	3.764	0	40	KHAB	biogenic
CCC(C)(C)n1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O	1373614	XHJIFHRZIRXYAL-UHFFFAOYSA-N	520.590	3.608	0	40	KHAB	
C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccccc1	2649847	LJBFBMQCIACEPG-HXUWFJFHSA-N	510.550	3.578	0	40	KHAB	
O=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	3404489	QPOYYTPTUIOGMR-LJQANCHMSA-N	509.506	3.527	0	40	KHAB	
O=C(Nc1nnc(CCOCCOCCc2nnc(NC(=O)c3cccs3)s2)s1)c1cccs1	4113366	BJXWKFPWPHQSTJ-UHFFFAOYSA-N	536.686	3.836	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)OCCO3	6445490	RFWHNNZFTPCFRT-UHFFFAOYSA-N	538.553	3.601	0	40	KHAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(OC)cc2)cc1	6822190	TWDIPJLEKHMXKQ-HSZRJFAPSA-N	523.659	3.946	0	40	KHAB	
COc1ccc(N(CC(=O)NC(=O)NC2CCCC2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1	12637000	NAZFSAWBLZWMIO-UHFFFAOYSA-N	500.404	3.966	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCC(C)C)c1ccc(OC)cc1OC	13030477	DOHWUFIQEFZVIE-MHZLTWQESA-N	525.650	3.607	0	40	KHAB	
COCCCn1c(SCc2nc(-c3ccc(OC)cc3OC)no2)nc2cc3c(cc2c1=O)OCO3	33279812	XEAQAPMYNPVGTR-UHFFFAOYSA-N	512.544	3.521	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c2ccc(C)cc2)cc1	59922790	OOJKKPYNUBLILK-UHFFFAOYSA-N	573.693	3.631	0	40	KHAB	
O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21	70686906	KLMGHKMBQIGELN-YAOOYPAMSA-N	522.513	3.585	0	40	KHAB	biogenic
COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	70700735	IIHRBBSXOWQSNC-APSVEGKFSA-N	526.980	3.998	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	97966276	HJXWHISNAPMYHZ-BYHQVZLYSA-N	732.334	3.730	0	40	KHAB	
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	97981503	DCLWWHYGPIIJMT-UHFFFAOYSA-N	531.631	3.676	0	40	KHAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccc(OC)cc1OC	102252434	WVRLTNDMWARIRP-WUFINQPMSA-N	556.663	3.817	0	40	KHAB	
COc1ccc(C(c2c(O)nc(S)nc2O)c2c(O)nc(S)nc2O)cc1CN1CCCC[C@@H]1c1cccnc1	102930272	PUGXFCOGWWXSMS-QGZVFWFLSA-N	580.692	3.977	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	105501047	XNIYUZBNCYUGAL-GSOQPGDSSA-N	601.475	3.697	0	40	KHAB	
COc1ccc(CNC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	106166731	IAKFSRGFTHABSC-UHFFFAOYSA-N	535.018	3.886	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1	214666251	BNCODOAULZXLFE-KGENOOAVSA-N	604.479	3.760	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	222407027	KWMWURLMMHLFJB-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222487418	ZSUXZOBRHBVNET-SQJMNOBHSA-N	517.692	3.818	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	222989672	FDXJCOQHTPSWJL-QFIPXVFZSA-N	517.692	3.965	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223035894	MNPFLKDVASNXBX-MUUNZHRXSA-N	533.694	3.836	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223494859	HXJVBZDHXXQLIY-HHHXNRCGSA-N	597.709	3.919	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223792751	CPLXMBDSIZUHGT-NRFANRHFSA-N	601.697	3.990	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224591905	ZHZWANYHQHBYOO-AREMUKBSSA-N	558.745	3.791	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224636024	ILYYWOLCOYFHHF-SANMLTNESA-N	513.704	3.996	0	40	KHAB	
O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCc1cccc(CN2CCOCC2)c1	224708849	INZAZVZJJPBWQM-UHFFFAOYSA-N	514.047	3.684	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224892723	MSVOTURZQPPONC-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224929396	OJHZOGJMHOEXIX-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	225457138	SORGMKSOMMNRIM-IBGZPJMESA-N	664.575	3.842	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C1=O	247866880	YCGSGWVEFHDMJF-OJKVMUNDSA-N	554.990	3.776	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3nnc(SC)s3)Oc3ccc(Cl)cc32)cc1	260770647	SZWZHFZIHBCOJW-MRXNPFEDSA-N	513.022	3.517	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260926927	VRVSOKHIFIAFLV-JOCHJYFZSA-N	517.692	3.739	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1ccc(Oc2ccccc2)cc1	408652642	GIROJZNUMBNPEO-SFHVURJKSA-N	507.930	3.808	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)cc1	408689221	RPBXMDLLPULDKS-ZRZAMGCNSA-N	506.555	3.975	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408836315	PXAJFMDNGIJBCL-XXMKCSCWSA-N	506.624	3.903	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)S(C)(=O)=O	408920374	FGMCUUWJWVXQBY-UHFFFAOYSA-N	508.021	3.854	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408956148	YVGAAYWBJQQQSY-DDLKFKMNSA-N	597.860	3.840	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408973309	LIURQCSOBVGJTE-UHFFFAOYSA-N	516.572	3.564	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)O)ccc4C)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408992614	APWPHPDARPJQQW-NFYDWNOTSA-N	572.595	3.794	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1	408998483	UPZPBJFWTFTRKL-ZPVURNRZSA-N	554.624	3.870	0	40	KHAB	
Cc1cc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)ccc1Br	409027955	VLBXKYOPXBLBIA-UHFFFAOYSA-N	523.190	3.767	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@@H]1c1cc(OCC)c(OC)cc1Br	409152845	KDISZYIMMJHGPJ-UNRSNATKSA-N	684.609	3.969	0	40	KHAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n21	409170682	WGQSCJXSIJKPEA-FSFYKJEYSA-N	654.583	3.959	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(F)c3)S(C)(=O)=O)cc2)cc1C	409178384	LYHFYKYKLSNQDO-UHFFFAOYSA-N	505.593	3.648	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(Br)c1OCC(=O)O	409249304	KBHQSRCXGDAKIE-FRKPEAEDSA-N	539.335	3.735	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)c1	409378035	LUEOGWXBVQHLQN-DNQXCXABSA-N	533.533	3.954	0	40	KHAB	
O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccco1)c1ccc(Cl)cc1	409388285	TXFDFWYXELHICQ-RTBURBONSA-N	506.294	3.738	0	40	KHAB	
CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@@H](CN1C(=O)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1	504262797	RICZEKWVNZFTNZ-VETGFMSWSA-N	707.979	3.622	0	40	KHAB	
COc1cc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2cc1OC	924891	UWEURQAANPVCOT-UHFFFAOYSA-N	522.579	3.708	0	40	KHAB	
COC(=O)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	2080340	UCHGPHNXOCDKOS-ZDQFFALBSA-N	527.577	3.800	0	40	KHAB	
COc1cc(/C=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)ccc1OCCC(C)C	2337339	ZBAYBTLSBHAJEE-UUYOSTAYSA-N	511.600	3.825	0	40	KHAB	
Cc1cc(C)c(NC(=O)CN2CCOCCOCCN(CC(=O)Nc3c(C)cc(C)cc3C)CCOCCOCC2)c(C)c1	8385791	YNKHNWBXNBUSLM-UHFFFAOYSA-N	612.812	3.798	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1OC	20005383	ONPRIPXTWXLVEZ-HXUWFJFHSA-N	519.417	3.995	0	40	KHAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	20106289	CFWFRWHRIZNLRG-OAQYLSRUSA-N	523.036	3.719	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC	20459648	BVJQFWHPNAQWAM-UHFFFAOYSA-N	523.611	3.973	0	40	KHAB	
COc1ccc(N2C[C@@H](C(=O)Nc3cccc(C(=O)N4CCN(c5cccc(C)c5)CC4)c3)CC2=O)cc1	98210974	UQSDTYSOLXMRQE-QHCPKHFHSA-N	512.610	3.958	0	40	KHAB	
O=C(NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1)c1ccc(I)cc1	105303742	PUXNTTNWTLFLNP-UHFFFAOYSA-N	541.283	3.824	0	40	KHAB	
CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(I)cc3)cc2Cl)CC1	105316985	GEKWWPWAYHPNQQ-UHFFFAOYSA-N	542.830	3.740	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1I	108157914	GJPQMRWIHBJZIU-UHFFFAOYSA-N	515.110	3.705	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	222456275	ZADGTUYOTKRNTN-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	222542076	MELSEPSLWGTVJR-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223149586	JHKZKDTZPUEBIA-PMERELPUSA-N	611.736	3.638	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2	223256621	IFXRUGMHIQFTPP-UHFFFAOYSA-N	515.632	3.705	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NC[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223856389	QUZAWPKZPUILPA-LJQANCHMSA-N	528.627	3.836	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223893097	NXWPRCRSOJJRHW-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224038780	ZBVDORVCPLTJMK-MUUNZHRXSA-N	581.735	3.945	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224083250	CKTJTYUJKWWWMC-GOSISDBHSA-N	509.619	3.843	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224470123	MABNTFDVKXAZOI-HXUWFJFHSA-N	540.469	3.862	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224747918	MDGPNBGLDILKQF-SANMLTNESA-N	525.646	3.756	0	40	KHAB	
NC(=O)Cc1ccc(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	226025192	CITYFTHGAWISER-UHFFFAOYSA-N	550.862	3.960	0	40	KHAB	
O=C(NC1CCC(CC2CCC(NC(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)CC2)CC1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	247362477	FBWMFNAPIRDKSF-SWIYSHOSSA-N	538.685	3.772	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	260854750	FNLYUDFGIJKAPC-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	260913780	FXVLQEWTAJDLLK-RDGATRHJSA-N	501.693	3.997	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)cc2)cc1	408679170	IURZAMZCRLSCGI-UHFFFAOYSA-N	527.668	3.976	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(OC)c4OC)c(=O)n32)cc1	409032072	IDLKOSBKHNCDTG-NLZIUFDSSA-N	522.623	3.603	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409048788	XFQFRUUEXBNOPC-AMXTYKKZSA-N	722.554	3.671	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409083480	ATPDSZZFRVXNJA-TXSZGURLSA-N	586.714	3.695	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(Sc5ncccn5)o4)c(=O)n32)cc1	409098618	IWMNXIYEBZKFEF-POEBIKTISA-N	548.646	3.730	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)ccc1OCC(N)=O	409194501	CMQURIRSEUGSFJ-XKZIYDEJSA-N	505.552	3.778	0	40	KHAB	
COCCCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OC)c(I)c2)C1=O	409238344	NBWBSNURQUIIJU-MDWZMJQESA-N	617.199	3.520	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(C)c(C)c2)ccc1OC(C)=O	409384124	BFWYAKOKHFNZJN-NSOVKSMOSA-N	637.594	3.646	0	40	KHAB	
CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)CNCc2ccc(COC[C@H]3CCCO3)cc2)CCCCOC[C@@H](O)[C@H]1O	643586659	KKQMXGOCWBQLCN-KTKALFHLSA-N	701.877	3.544	0	40	KHAB	
O=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)N1CCOCC1	2037905445	HTJSWBBUSPGWPE-XMMPIXPASA-N	526.577	3.804	0	40	KHAB	
COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1	693264	YEJNASGANIHTBI-GTWFGUSFSA-N	511.603	3.891	0	40	KHAB	
CC(=O)Nc1nc(Cl)c2ncn([C@H]3O[C@@H](COC(=O)c4ccccc4)C[C@H]3OC(=O)c3ccccc3)c2n1	4945844	ARIPZPPNSHITFE-PWHSHALESA-N	535.944	3.808	0	40	KHAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)[C@H](C)Oc2ccc(F)cc2)CC1	12521988	YVFSPCXAFARSTI-FQEVSTJZSA-N	518.655	3.548	0	40	KHAB	
COc1ccc(CCNC(=O)C(=Cc2cccc(OC)c2OC)C(=O)NCCc2ccc(OC)cc2)cc1	12600475	CZHLGKHJQCLOGW-UHFFFAOYSA-N	518.610	3.822	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)c1	22282098	XZKWFVBPWQIGNV-FQEVSTJZSA-N	500.642	3.780	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1	97980201	OABCQYVMSDKOKX-XHPQRKPJSA-N	594.690	3.803	0	40	KHAB	
O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1cccc(I)c1	100018340	QFZKHMKRTIZYJT-UHFFFAOYSA-N	560.417	3.973	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(NC(=O)Nc4cccc5ccccc45)CC3)C2=O)cc1	100188980	RXIFSMHKXKGDQX-RUZDIDTESA-N	514.582	3.935	0	40	KHAB	
COc1cc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc(OC)c1OC	100308757	OOOHEKGKBACRDN-HSZRJFAPSA-N	569.684	3.709	0	40	KHAB	
O=C(Nc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	100526005	AXRWVEQNHQPOTR-JBTNGLLLSA-N	519.557	3.562	0	40	KHAB	
COc1ccc(OC)c(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(Br)cc3)c2=O)c1	101309953	BBWABKYECLEPMV-UHFFFAOYSA-N	535.416	3.716	0	40	KHAB	
O=C(COC(=O)CSc1cccc2cccc(Cl)c12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	103112805	QZNLRMXWYZDQCG-UHFFFAOYSA-N	535.043	3.788	0	40	KHAB	
O=C(CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	198273701	MDAABPDJXSOKHB-UHFFFAOYSA-N	630.547	3.661	0	40	KHAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c2ccccc2O1	222677646	OSJOIZZCJSFEPX-MUUNZHRXSA-N	557.628	3.977	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1	222800466	STEPPFJCWZJZRT-IBGZPJMESA-N	560.072	3.716	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222886035	IDDFSVOVVHZAFT-QHCPKHFHSA-N	537.682	3.713	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223076500	WDWMQEHIEUFRPR-WOJBJXKFSA-N	566.120	3.989	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223261361	HFDBUKWTEJMIJN-MHZLTWQESA-N	554.688	3.523	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223463772	MJLJFGIWDXWWAD-OAQYLSRUSA-N	533.691	3.584	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223905867	IRHSUCOMVOIILP-MRXNPFEDSA-N	558.484	3.822	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223992322	HDEBEVYVGMHIDH-NEKDWFFYSA-N	609.745	3.787	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2cc(Cl)ccc2OC)cc1OC	224291754	JOEQTIXNULKXEX-UHFFFAOYSA-N	668.190	3.541	0	40	KHAB	
Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)S(C)(=O)=O)c1	224337257	PSEUFNBAUMKBHR-UHFFFAOYSA-N	585.748	3.863	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224343815	QTRGSJMMNXHASB-HHHXNRCGSA-N	585.698	3.775	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224438483	IWYBTGQLTIFGPV-IBGZPJMESA-N	568.534	3.722	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	224599555	UMOXLBDIPQVZQX-AREMUKBSSA-N	567.708	3.885	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	224657874	JCUBXUWBJWSPKE-SFHVURJKSA-N	534.078	3.785	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224691613	WAQSQBVAUHXAPQ-QHCPKHFHSA-N	541.089	3.672	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224837134	YFEAAOSOLKIXSE-FQEVSTJZSA-N	561.676	3.967	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccc(C)cc2)cc1OC	224989067	FOPLJNMVWZJRDP-UHFFFAOYSA-N	525.627	3.683	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225082162	MGNPAFVGERMZOQ-NRFANRHFSA-N	524.481	3.549	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225360565	LMLPBVUQVUKJSU-QZTJIDSGSA-N	554.507	3.556	0	40	KHAB	
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1NS(C)(=O)=O	225488909	SLSJSJDHWVJWEZ-DQEYMECFSA-N	534.667	3.884	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC)S(C)(=O)=O	225493245	STNLIVWXHUKFTI-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225531391	DIUKZARTKLLUFM-VWLOTQADSA-N	528.074	3.801	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225689833	VYRCGVRCNFCQKP-FQEVSTJZSA-N	505.656	3.905	0	40	KHAB	
COc1ccc(CCNC(=O)CCc2nc(-c3ccc(I)cc3)no2)cc1OC	225837752	HPLIFBAHISNMFT-UHFFFAOYSA-N	507.328	3.650	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	226026284	IDHBTMRCOVGHIC-XMMPIXPASA-N	573.465	3.916	0	40	KHAB	
O=C1NC[C@H]2O[C@H](CCOc3cc(-c4ccccc4)ccc3C(=O)N3CCN(Cc4cccs4)C[C@@H]13)CC[C@@H]2O	253395866	CQLIEFFGRZKJEI-QCVYLVASSA-N	561.704	3.549	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC)S(=O)(=O)c1ccc(C)cc1	260856007	IPSTUECAFSTIOQ-HSZRJFAPSA-N	521.683	3.959	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	261041523	YPSBTLDTPWUNAA-MOPGFXCFSA-N	538.508	3.856	0	40	KHAB	
CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)cc2Br)cc2cc(Br)ccc21	408572906	BRMXRKMALMWNOF-UHFFFAOYSA-N	522.197	3.933	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	408625949	XNIZMKDFWPCLQQ-UHFFFAOYSA-N	526.611	3.937	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C\c3ccccc3OCC(=O)OCC)c2=O)=N1	408928116	ZPPVQTWLTDHRTH-ZEKHAJRLSA-N	564.660	3.529	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@H]1c1cccc(OC)c1	409111139	AZQQOAOPDLMORD-UYUFHXMSSA-N	565.651	3.724	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2cc(C)ccc2C)cc1	409122983	CZOKTQXTTKHOHQ-UHFFFAOYSA-N	515.657	3.842	0	40	KHAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](CC(C)C)COc3ccccc3C(=O)N2)cc1OC	643564587	UJIAHRUDYZCOHH-MCUBCNFRSA-N	638.806	3.786	0	40	KHAB	
CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)NC(=O)c2ccccc2OC[C@H](CC(C)C)NC1=O	643565860	QQVIRJSHOPNZNG-XYUGDQQFSA-N	638.781	3.633	0	40	KHAB	
CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)C[C@@H](C(=O)NCC(C)(C)c2ccc(F)cc2)NC(=O)c2ccccc2OC[C@H](C)NC1=O	643573231	QVMOIOORAAKOQU-VHUYVOMVSA-N	701.840	3.516	0	40	KHAB	
CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N3CCC[C@@H](c4cncn4C)C3)cc2C1	643577213	RFPLAKPVPBRROI-XMMPIXPASA-N	509.695	3.648	0	40	KHAB	
COc1cccc([C@@H]2[C@@H](C(C)C)CN(C(C)=O)C[C@H](OC)[C@@H](O)[C@@H](O)COCCCCN2Cc2cccs2)c1	643913412	WEFFNEBPFHIYKR-QBHLCAJUSA-N	562.773	3.968	0	40	KHAB	
COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)Cc2ccc3c(c2)OCO3)Cc2cc(F)ccc21	1615079749	XPIWGRLBDZBNOF-UHFFFAOYSA-N	527.637	3.857	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccc(Br)cc1	2185182	VZJAJXKPMDFAJV-YOGOOIESSA-N	561.841	3.943	0	40	KHAB	
CN(C)c1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)cc1	3271869	LSWUIEGIJKLQSZ-UHFFFAOYSA-N	514.003	3.953	0	40	KHAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1OC	6134131	VSVGBZMSIUGASZ-JOCHJYFZSA-N	543.621	3.531	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2OC)cc1	6601292	BADUJGLOAKNGJF-DEOSSOPVSA-N	551.669	3.987	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1	7058918	DLAZURAMYQYUIV-NRFANRHFSA-N	527.672	3.727	0	40	KHAB	
CCCOc1ccccc1[C@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C/c3ccc(O)c(OCC)c3)c(=O)n21	8452468	HGNWDHGIMRCNPW-ZMIGGIFCSA-N	522.623	3.691	0	40	KHAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1	12311428	UBODYFZKCSFYJL-UHFFFAOYSA-N	512.588	3.506	0	40	KHAB	
CCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1cccs1	12482628	NCKJKQHQSLMHNI-NIYFSFCBSA-N	519.627	3.961	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	12490049	KZECMKORJINHGG-WIOPSUGQSA-N	507.612	3.556	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1cccnc1	20083456	FKAPZHGGRDFXOP-HHHXNRCGSA-N	509.614	3.965	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	22864684	FXWQJDVLSSHHRQ-HHHXNRCGSA-N	543.672	3.912	0	40	KHAB	
Cc1cccc2c1NC(=O)[C@]21N2CCC[C@H]2[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12	61999381	GFVGSZYUHYHJSG-RGRUVFKLSA-N	507.546	3.738	0	40	KHAB	biogenic
O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12	70704470	VLZHGHUMPZNFMC-NYCCMCPUSA-N	548.643	3.661	0	40	KHAB	biogenic
O=C(NC1CCCC1)[C@H](c1ccc(Cl)cc1)N(CCN1CCOCC1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	100288760	PSDLCQFMLKGEPS-SANMLTNESA-N	586.524	3.608	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3F)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)o1	100290807	ZBCDHEGHZSXJPQ-ATIYNZHBSA-N	550.566	3.585	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	100336844	KJXPMZVDZLNRKY-UFHPHHKVSA-N	531.588	3.644	0	40	KHAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2ccccc21	100876282	LLWILEBVQDWOKR-QPLCGJKRSA-N	517.673	3.920	0	40	KHAB	
COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2O)CC1	102798876	ZRJKFFUHFOQKKY-AREMUKBSSA-N	568.026	3.987	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OC(C)=O	102823561	PDOMFVORCZYPBB-LMSRTUJASA-N	550.633	3.519	0	40	KHAB	
Nc1nc(COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)nc(Nc2ccccc2)n1	102904983	APOKNAWFJKEHGW-UHFFFAOYSA-N	537.429	3.648	0	40	KHAB	
COCCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O	103130971	HMRSWJXGVOWSSB-UHFFFAOYSA-N	612.712	3.636	0	40	KHAB	
Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2cc3c(cc21)OCO3	200199677	RKXGKOLGPCBJMW-UHFFFAOYSA-N	545.939	3.591	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	222408863	MHLQZSGNILJKPZ-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(OCC(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)cc2)CC1	222753675	NXJNSXMSPGXZON-NDEPHWFRSA-N	563.676	3.597	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	222918897	AKGSMBBFRIVVOP-QHCPKHFHSA-N	508.084	3.789	0	40	KHAB	
Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl	223109191	NTDKBQSCRBXDCW-IBGZPJMESA-N	508.084	3.789	0	40	KHAB	
O=C(NCc1ccncc1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223152521	VZTRNNGQVSTMIM-YTTGMZPUSA-N	646.741	3.577	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	223163035	HNQKICLSQYGVKD-OALUTQOASA-N	568.534	3.946	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223179833	ZHOBDCXZRJSADF-MHZLTWQESA-N	537.657	3.585	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223242752	IOWVZSZGBGZABI-SANMLTNESA-N	525.646	3.676	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)cc1OC	223264603	WNZFJXPWCJIUAX-UHFFFAOYSA-N	569.680	3.870	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223287990	HARBIEOSUSDQPC-UFHPHHKVSA-N	550.725	3.854	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223588317	VLCYEYBNTNPJIO-JOCHJYFZSA-N	512.047	3.969	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223613997	ALKHDWHKIHONEG-HSZRJFAPSA-N	561.701	3.692	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223672363	UEBVDINSOLSENP-RUZDIDTESA-N	517.692	3.883	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223744981	FJDADSROXRUMPE-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	223972310	NVHJMZQGHSAODB-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC2CCCC2)c1	224040187	QLKAWMKXYCXQQV-NRFANRHFSA-N	515.676	3.572	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224327719	CNDIXQWFMPZUKE-FQEVSTJZSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224353970	WWLITSTYRJXASQ-MHZLTWQESA-N	554.688	3.605	0	40	KHAB	
CCCc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1	224515924	OJWGAARUXUOPCN-SANMLTNESA-N	510.612	3.799	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(=O)(=O)c1ccccc1	224544291	HUNGNTYSQYHHPX-UHFFFAOYSA-N	528.074	3.992	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224578795	FUEFLVGRBWQMSV-QHCPKHFHSA-N	536.094	3.981	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224664080	KFQSHYVXSPMBGO-SFHVURJKSA-N	507.603	3.597	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	224814551	BGRDLMUOYGRFMN-NDEPHWFRSA-N	568.715	3.912	0	40	KHAB	
Cc1cccc(OCCNC(=O)CCCN(c2ccc(I)cc2C)S(C)(=O)=O)c1	224835141	QODZSVGJUHYZTQ-UHFFFAOYSA-N	530.428	3.649	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225117670	DGRWVXFCCPLHFW-AREMUKBSSA-N	528.719	3.864	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225373573	DTWJHYUUEYGNPF-QHCPKHFHSA-N	524.083	3.757	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225628052	IURFQJAENGZWEG-INIZCTEOSA-N	540.469	3.860	0	40	KHAB	
C[C@@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCOCC3)n2)C1	226000717	CRGKFDMLICNYSM-HXUWFJFHSA-N	528.698	3.723	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1C	260810950	UHRUCPHNQJOLGN-HXUWFJFHSA-N	503.640	3.685	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC)c2ccc(F)cc2)cc1	260856027	JAGAWAPVOWTYOH-HXUWFJFHSA-N	557.644	3.592	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260857407	HCVDXPZEKPSGFC-HHHXNRCGSA-N	573.662	3.904	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260869095	KAXLSGALXCQREC-GOSISDBHSA-N	538.508	3.719	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260911914	QVYDSDWTLXKKTN-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260977326	NOWNFDAAKTZJTD-CVEARBPZSA-N	516.010	3.716	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	260985982	OXLCJYSXJMKBFK-QPPBQGQZSA-N	517.692	3.800	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260997245	DNQUFHVVBVRACY-OALUTQOASA-N	568.534	3.864	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	261008433	TVEPGWZXDVLCFG-OFVILXPXSA-N	517.692	3.964	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	261045701	ZIAKWERMYGLYQW-OAQYLSRUSA-N	517.692	3.882	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1	408545845	OWJCMGKXXHUAMK-UHFFFAOYSA-N	516.959	3.991	0	40	KHAB	
CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1	408596011	MFLOUELZHJJFRW-UHFFFAOYSA-N	532.420	3.508	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)c(Cl)c2)cc1	408597083	WHDXAVGHWSNUKS-UHFFFAOYSA-N	565.000	3.971	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1	408625406	SSXBXURNDAGBDG-UHFFFAOYSA-N	529.014	3.918	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)sc2c1CCC2	408625464	VGPKSQZMLASLFV-UHFFFAOYSA-N	590.676	3.892	0	40	KHAB	
C[C@H](C(=O)NCCSCc1ccc(Cl)cc1Cl)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704737	RZOVKRWMNFCMQP-CQSZACIVSA-N	519.472	3.969	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1ccc(OC)cc1	408756394	RPCCYKIZJPMCCZ-ZYSRDMNZSA-N	554.624	3.715	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccc(SC)cc1	409019150	PNOGUCKSKSGORI-ZNOFGSDDSA-N	546.674	3.511	0	40	KHAB	
Cc1ccc(C(=O)COC(=O)CN2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(C)c(C)c4)cc3C2=O)cc1C	409179387	MDVIQRYXJQSVSV-UHFFFAOYSA-N	541.556	3.982	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2cccc(I)c2)ccc1OC(C)=O	409381013	QTXQSKZERJDJOW-FTJBHMTQSA-N	735.436	3.633	0	40	KHAB	
CC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@@]12C	584567043	KPDOJFFZKAUIOE-GBCWXVSRSA-N	514.571	3.690	0	40	KHAB	
CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCc3cn(C)nc3C)Cc3ccccc31)N2Cc1cccnc1	2037942778	BIXSDQWZYRAQAN-IZLXSDGUSA-N	514.674	3.875	0	40	KHAB	
CCC(C)(C)n1nnnc1CN(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(OC)ccc2[nH]c1=O	927728	MONBBAOLXLGFGA-UHFFFAOYSA-N	520.634	3.930	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSC2=NN3CCS(=O)(=O)N=C3S2)sc(C)c1-c1ccc(C)cc1	2637181	OHERJXCWUGYCTH-UHFFFAOYSA-N	538.698	3.900	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1c[nH]c2ccccc12)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N	6074371	KHZNALYVRTZOHD-LJQANCHMSA-N	510.645	3.665	0	40	KHAB	
COc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(c4ccc(O)cc4)CC3)c(=O)[nH]c2cc1OC	6136466	FSRUFBWBFDBQAS-HHHXNRCGSA-N	545.644	3.654	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	8492429	IUIKYRQBZMGGGO-PKYOQBLNSA-N	634.732	3.892	0	40	KHAB	
Cc1ccccc1[C@@H](C(=O)NC[C@H]1CCCO1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21	12483863	YSXHDSHLSJDJMY-GIGWZHCTSA-N	511.626	3.848	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1cc(OC)ccc1OC	13031954	GUOFKZJAEAHLOO-AREMUKBSSA-N	518.618	3.866	0	40	KHAB	
Cc1cccc(C)c1N1C(=O)[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)[C@H]2C1=O	13959438	ONHOSMOWWQDRKT-SCTDOJESSA-N	506.566	3.975	0	40	KHAB	
Cc1cccc(C)c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1	14129665	RBPNZQXRLFKKKO-UHFFFAOYSA-N	521.639	3.605	0	40	KHAB	
COc1ccc(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccccc2)c(OC)c1	20234000	OZNUTJLQVDYKDI-UHFFFAOYSA-N	500.642	3.949	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)Nc3ccc(C)cc3F)cc2)cc1	32910084	OZZUVHWZSUIZLZ-UHFFFAOYSA-N	500.548	3.828	0	40	KHAB	
CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)N32)cc1	70706832	NIVVVXSDRYUPGY-MIUCGUHXSA-N	593.640	3.833	0	40	KHAB	biogenic
COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)cc1OC	100294524	VOYNJWOKJDTPOY-UHFFFAOYSA-N	543.690	3.901	0	40	KHAB	
Cc1ccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC2CCCCC2)c(C)c1	100294637	HPXOVZUIMSIBNA-MRYREAQLSA-N	541.670	3.590	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCN(Cc4ccccc4)CC3)cc2c1	100354955	APEVMGCVRPYEDH-GDLZYMKVSA-N	535.652	3.673	0	40	KHAB	
Cc1ccc(Cn2nc(C)c3cc(C(=O)OCC(=O)Nc4cccc(S(=O)(=O)N5CCOCC5)c4)sc32)cc1	103115934	FUQCVIGOGKLINL-UHFFFAOYSA-N	568.677	3.579	0	40	KHAB	
Cc1ccc(C(=O)N[C@H](NC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1	104238974	FHNNLNVJOSXFHS-DKICVRJWSA-N	513.878	3.577	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1	106680851	QBYAICAZDWLKFR-MOHJPFBDSA-N	590.662	3.582	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N3CCSCC3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	108448832	WRVNQOQBAGEAIM-CUNXSJBXSA-N	569.724	3.875	0	40	KHAB	biogenic
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222598917	ACODAFGSWDTQFL-OAQYLSRUSA-N	541.645	3.810	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	222667307	JYHJOBHQDAICJB-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222671324	ACLJNCGLOLWOLI-AREMUKBSSA-N	600.535	3.804	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222880910	HBXYCOOYXLERII-HHHXNRCGSA-N	555.672	3.767	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222938578	VAXSCGUZDOUZCD-IBGZPJMESA-N	519.973	3.678	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	222964931	PULGYFYAGLQRRK-LJQANCHMSA-N	515.582	3.714	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223849769	IBPBVVMYVJZNMP-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223859226	ONEQHNZTWMFFJZ-GOSISDBHSA-N	532.062	3.741	0	40	KHAB	
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3nc(-c4cccc(Br)c4)no3)s2)cc1	224085115	BRKDABTWXRWOGE-UHFFFAOYSA-N	549.432	3.732	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224302768	UDBVGWFKFRGZTK-MHZLTWQESA-N	555.672	3.767	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2C)cc1	224362618	YRFIPMIAZHPLFA-UHFFFAOYSA-N	585.748	3.869	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	224384352	JBALZTLBESVBBP-UHFFFAOYSA-N	584.160	3.888	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	224876354	RXTAJMNFQJKADN-OAQYLSRUSA-N	505.656	3.932	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225119950	IORKPYARJOPTKL-JOCHJYFZSA-N	512.047	3.887	0	40	KHAB	
Cc1ccc(Nc2nn(CC(=O)Nc3ccc4c(c3)OCCO4)c(N)c2S(=O)(=O)c2ccccc2)cc1	225528619	LHTYEYNACXCQGD-UHFFFAOYSA-N	519.583	3.760	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225691427	QMKKLYPMICHRTG-NRFANRHFSA-N	535.682	3.960	0	40	KHAB	
COCCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cc(Br)cc3C)cc2)C1	408577987	JTWDRKWOLWZLEC-SFHVURJKSA-N	532.435	3.589	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1OC	408607625	MZPRBIXHXOALJR-UHFFFAOYSA-N	539.654	3.698	0	40	KHAB	
CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(I)c2)sc2c1CCC2	408616924	DDMXJANNIJPKHA-UHFFFAOYSA-N	507.371	3.828	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OC)c(O)c4)c(=O)n32)c1	408768032	HQFSTVLFXKEMBY-RISWYLRJSA-N	527.602	3.597	0	40	KHAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)c1	408925072	ILRPAUMDYYNIQJ-UHFFFAOYSA-N	517.629	3.518	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)c2=O)=N1	409049653	ZLEOBQCHFXQNCA-WLGHQHAYSA-N	514.559	3.757	0	40	KHAB	
CCOc1cc([C@H]2CC(=O)N=C3N=CNN32)cc(I)c1OCc1ccc(C)cc1	409379814	ZSZHLXYVZLZBOF-QGZVFWFLSA-N	504.328	3.753	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)Nc2ccc(N([C@H]3CS(=O)(=O)C[C@@H]3O)S(=O)(=O)c3cc(C)c(C)cc3C)cc2)cc1C	575421321	IXMLKGUJYTZJDA-UIOOFZCWSA-N	606.788	3.691	0	40	KHAB	
CCc1nccn1CCOc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)c(C)c3)C2)cc1OC	585280730	ACUXZZIGOHFUNH-HKBQPEDESA-N	550.700	3.624	0	40	KHAB	
COc1cc(OC)cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C(C)C)NC(=O)C2)c1	643556997	TZDQQHYFSBMQDW-HSZRJFAPSA-N	532.037	3.543	0	40	KHAB	
CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccccc4OCC)C(=O)[C@H]3C1(C)[C@@H]1C(=O)N(c3ccccc3OCC)C(=O)[C@H]21	1898428	GTVSMISIUWRXAW-HEDFVLSQSA-N	586.641	3.925	0	40	KHAB	
CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c2ccccc21	2063914	IYCXXGZQKOITAP-RKKARLDVSA-N	522.026	3.579	0	40	KHAB	
Cc1cccc(C)c1-n1c(SCC(=O)N2CCCCC2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1	3260259	CYIVKAFUJHXNEB-UHFFFAOYSA-N	513.689	3.906	0	40	KHAB	
O=C1Nc2ccc(Br)cc2[C@@](O)(C(=O)NCCCN2CCCC2)N1c1ccc(Cl)cc1	3619961	LCTCHKSDXKWKMA-JOCHJYFZSA-N	507.816	3.902	0	40	KHAB	
COCCn1c(SCC(=O)N(Cc2ccco2)c2nccs2)nc2sc3c(c2c1=O)CCC3	6905225	RJTISRRLBDPVDD-UHFFFAOYSA-N	502.643	3.968	0	40	KHAB	
CCc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC2)cc1	8918269	RDQSXVUPUCUPCM-AVRDEDQJSA-N	534.723	3.577	0	40	KHAB	biogenic
COc1cccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(=O)(=O)c2cc(C)ccc2OC)c1	10300036	BGBHWOHFMWXNMQ-UHFFFAOYSA-N	500.573	3.863	0	40	KHAB	
O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1cccs1	12489223	DDWYESJSLRFCEX-RCZVLFRGSA-N	509.603	3.682	0	40	KHAB	
COc1ccc([C@@H](NC(=O)c2ccco2)C(=O)N(CC(=O)NC2CCCCC2)C2CCCC2)cc1OC	12637121	ITEDDWNTKMLUKZ-AREMUKBSSA-N	511.619	3.988	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1OC)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13024029	DPIPGUJHSAEXCF-DFBJGRDBSA-N	523.634	3.502	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(O)cc4)CC3)cc2c1	20080516	NGUTZESPWQPACH-SANMLTNESA-N	515.618	3.646	0	40	KHAB	
COc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	20235792	HPRUGBFVMVXXHA-UHFFFAOYSA-N	528.627	3.584	0	40	KHAB	
COc1ccccc1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	30835549	DVOZQLNVCDFNTB-UHFFFAOYSA-N	509.466	3.749	0	40	KHAB	
CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	31982705	ILKJAFIWWBXGDU-PKFMJIOESA-N	502.579	3.524	0	40	KHAB	in-vitro
Cc1ccc(C)c(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1	32640203	RLWWHQGSZDOSRD-IEBWSBKVSA-N	508.463	3.779	0	40	KHAB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)C2=O)cc1OC	103025460	OKNIQRSXDPRIOA-HZHRSRAPSA-N	594.111	3.998	0	40	KHAB	
CCCCn1c(CCC(=O)OCC(=O)Nc2cc(C)ccc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	103061016	SLURZXAHMCJTDE-UHFFFAOYSA-N	556.685	3.589	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222500495	DPOUHDJDBUPGOP-DEOSSOPVSA-N	545.702	3.644	0	40	KHAB	
C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222785137	JBFOZAVZJVSIBO-HXUWFJFHSA-N	572.083	3.564	0	40	KHAB	
COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1OC	222885863	HKVXYCHCPQULKW-GOSISDBHSA-N	508.546	3.848	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	222938930	JOOVAACTGLCHGI-RUZDIDTESA-N	509.628	3.798	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222990278	SQAJFIUNBXJHJQ-VWLOTQADSA-N	553.681	3.761	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223137373	UUYWEWZVHSHXNI-QFIPXVFZSA-N	517.692	3.883	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223163743	QOMCAUIWOLNOOT-AREMUKBSSA-N	565.692	3.656	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223483260	AGMUIZJEVDWQOP-RUZDIDTESA-N	613.733	3.512	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223775606	GDBNRMMQGZNBHI-QFIPXVFZSA-N	552.093	3.601	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223899214	HINDUKPPTZRFMH-INIZCTEOSA-N	514.475	3.875	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224382043	NQSJYHNLCJHAEQ-JOCHJYFZSA-N	507.603	3.597	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224610539	IJQRGDBEELDDOE-IBGZPJMESA-N	514.475	3.745	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225225929	SOUIWOXRNTZGFL-GOSISDBHSA-N	564.502	3.707	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	225391024	JMSLTPSOOGHKRM-ZDUSSCGKSA-N	540.391	3.942	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225651207	NPSQSKZMJNZBBF-DYESRHJHSA-N	542.073	3.976	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1	226019481	FSNGGFBDSUVZBM-UHFFFAOYSA-N	536.075	3.695	0	40	KHAB	
CCOC(=O)Cc1ccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1	226059026	JEQRBXWQEVELLH-UHFFFAOYSA-N	526.611	3.952	0	40	KHAB	
COc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@@H](NC(C)=O)[C@@H](C)OC(C)(C)C)CC[C@H]3O[C@@H]21	257218181	DCEDHHAEXSKQQY-DTUPLLRISA-N	502.652	3.869	0	40	KHAB	
CC[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	260928625	JVQPAJVKZXGQCM-BFUOFWGJSA-N	507.461	3.819	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C	261007300	SUIWLWCYEGHTKW-QGZVFWFLSA-N	512.047	3.886	0	40	KHAB	
COCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2C)cc2cc(Br)ccc21	408577748	JGDMRAHKMQESCQ-UHFFFAOYSA-N	552.223	3.560	0	40	KHAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)N1CCN(C/C=C/c2ccccc2)CC1	408617401	CBFSMUSGFNFLIS-KPKJPENVSA-N	507.631	3.874	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)Cc2ccccc2)cc1OC	408625147	WZXIDERSQVFSGB-UHFFFAOYSA-N	537.682	3.860	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408831919	WENIEWGPEZINSW-DPWKNNTCSA-N	538.931	3.708	0	40	KHAB	
CCOC(=O)COc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cccc1OC	409030600	DYBRKXCRSXFJKM-STEKTNRRSA-N	624.712	3.545	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(Cl)c(O)c(OC)c4)c(=O)n32)cc1	409046894	SFBKYCWTKZTDOY-RQLGBQGVSA-N	543.041	3.953	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Br)OCO4)c(=O)n2[C@@H]1c1ccccc1OC	409102142	UXMDGEFOXDRVBH-SEXPAEGTSA-N	584.492	3.603	0	40	KHAB	
CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)Nc5ccc(C)cc54)c(=O)n32)cc1	409113799	NZFOKQCJUKIKLX-HOGKFDNTSA-N	519.648	3.539	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1I	409389132	ALCWNFDTRXIVSV-GRSHGNNSSA-N	534.375	3.620	0	40	KHAB	
COc1cc(CN2CCC3(CC2)C[C@H](N(C)C(=O)OC(C)(C)C)[C@@](C)(O)CO3)ccc1OCCCN(C)C	585273933	TWODVYFUQOZTRA-LSYYVWMOSA-N	535.726	3.767	0	40	KHAB	
O=C(c1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2)N1CCC(CO)CC1	643580821	VZTCLGRUBBKTCL-UHFFFAOYSA-N	508.659	3.512	0	40	KHAB	
O=C(NCCCn1cncn1)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1	643583735	JHWBYHHHNZBNLN-UHFFFAOYSA-N	504.635	3.564	0	40	KHAB	
Cc1ccc(C)c(NC(=O)CN2CC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)c1	1615125767	HBOVNSFSRLHPDE-UNRZKBSHSA-N	572.750	3.923	0	40	KHAB	
COC(=O)C1=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1	1881146	KHURTBZQRVYCCU-GYZZIOIESA-N	599.517	3.725	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3Cl)c2)c(=O)n(-c2ccccc2)n1C	3215370	KDPMYJLYRLWUJD-UHFFFAOYSA-N	511.003	3.869	0	40	KHAB	
CCOc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	6089913	GZHFIDXUQFDGJC-UHFFFAOYSA-N	538.670	3.619	0	40	KHAB	
CC(=O)OC[C@@H]1O[C@@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccc(C)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	8417123	LSCPZPAGQREMNA-HLIYVPCVSA-N	630.697	3.617	0	40	KHAB	
COc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccc(F)cc2)cc1	9380911	RATMDBJUCCZKGG-QHCPKHFHSA-N	503.577	3.746	0	40	KHAB	
Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(Br)cc4F)n3N)[nH]n2)cc1	9447280	GBJBMUNAPKOFPB-UHFFFAOYSA-N	502.373	3.990	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1	9764101	BXKLCXPUZYPKOA-UHFFFAOYSA-N	514.625	3.955	0	40	KHAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1F	12483345	ZXYKQQBMOPWNMX-IADCTJSHSA-N	529.616	3.987	0	40	KHAB	
COc1ccccc1CN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1	12489256	DNXVNWVNBLCAQM-GJZUVCINSA-N	521.639	3.552	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccco2)cc1OC	13031447	YHCKPZMIDBMDSJ-SANMLTNESA-N	505.575	3.978	0	40	KHAB	
COc1cccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccccc3OC)c2)c1	15913580	UCOMMJBNRMNQQC-JLHYYAGUSA-N	523.611	3.993	0	40	KHAB	
CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	72191476	VDKIGYOSYICJKE-UHFFFAOYSA-N	507.494	3.927	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	100304182	IZVDMOAHXRITKV-WALVNQSHSA-N	559.669	3.877	0	40	KHAB	
COc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335047	NHNAUHBHGHVLFT-IADCTJSHSA-N	591.640	3.662	0	40	KHAB	
CC(C)(C)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(OC(F)(F)F)cc1	103103283	VCAAYMSENNWQHB-UHFFFAOYSA-N	599.657	3.861	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1cccs1	103764877	RVRBOTDRPAHYGR-OFVJEAJMSA-N	530.627	3.784	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccc(C)cc1	222597648	UUOOHQXVKXNIBK-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	222750319	KZTJDZJMHILGLQ-AWEZNQCLSA-N	520.866	3.885	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223023188	CEZLTUJKMYJRTC-SFHVURJKSA-N	512.047	3.887	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223349342	BHGROCLXYSSUPT-JOCHJYFZSA-N	508.084	3.991	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC	223393021	XFVWOCAAPVCPLK-UHFFFAOYSA-N	597.690	3.632	0	40	KHAB	
O=C(NCc1ccccn1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223439738	BNDBCKRMHXEVEG-YTTGMZPUSA-N	632.714	3.707	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223468019	MYGGTSYSIAIOHV-HHHXNRCGSA-N	539.673	3.985	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223617580	TUQRKTREVDCYLM-JOCHJYFZSA-N	613.733	3.778	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCCOc1ccccc1	223829958	WKEONGCYIFHHTG-UHFFFAOYSA-N	536.391	3.682	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224538154	RRYGKKHGPPVMGL-QFIPXVFZSA-N	512.047	3.825	0	40	KHAB	
O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(CN2CCOCC2)cc1	224543017	KHLNQAXQFVMFKM-UHFFFAOYSA-N	514.047	3.684	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224700839	NIHFOFUHTGGBHZ-MRXNPFEDSA-N	544.899	3.665	0	40	KHAB	
O=C(NCc1ccccc1CN1CCCCC1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1	224823771	LMVMXYLHDBCPNQ-HHHXNRCGSA-N	505.640	3.945	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224988247	UKCPRGPRXWRPRY-QZTJIDSGSA-N	524.481	3.547	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	225053697	YZIVJAFIORMHIC-KRWDZBQOSA-N	514.475	3.745	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225580647	XSEGDUWQGXESKC-AUSIDOKSSA-N	508.084	3.991	0	40	KHAB	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@H]2C	253599726	ZNEIIZNXGCIAAL-ILZAXZFSSA-N	578.787	3.618	0	40	KHAB	endogenous,in-man
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)C)c2ccc(F)cc2)cc1	260733818	KVOIDKYOKSBXIT-OAQYLSRUSA-N	571.671	3.980	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260815266	VSFMSSPRMFHENP-LJQANCHMSA-N	508.084	3.789	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	261006556	SRFKAPHEYPZZOR-VWNXMTODSA-N	501.693	3.834	0	40	KHAB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)Nn1c(C(=O)Nc2ccccc2F)cc2cc(Cl)ccc21	408579438	NKFLTAFYGNLLAM-UHFFFAOYSA-N	508.893	3.801	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	408619128	MHCDXHPWQPQQSR-QHCPKHFHSA-N	555.628	3.967	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O	408648333	XWFZTVJXAWRALZ-UCFSKZDMSA-N	520.969	3.927	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)c(OC)c1	408651560	NLMVZDUKFILMGD-HXUWFJFHSA-N	503.507	3.702	0	40	KHAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1Br	408935145	MRNXLSATSCEFAB-HYIDZWCSSA-N	587.492	3.977	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409041548	ANYYICYIJXGSJB-OBVMJLIASA-N	615.502	3.511	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409079341	AVNOJHRXTPXUHW-IMEWXKHHSA-N	573.465	3.587	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(Cl)c1O	409161307	MWZDNMLDWVBCOL-UNOMPAQXSA-N	503.964	3.566	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Cl)c1O[C@H](C)C(=O)O	409399510	JLTKIUSSWDCNHW-QVASGMJFSA-N	571.764	3.826	0	40	KHAB	
C[C@H]1CN(C(=O)CN2CCCCCCOc3ccccc3N(CC(=O)N3C[C@H](C)O[C@H](C)C3)c3cncc(c3)C2=O)C[C@@H](C)O1	643585084	PILIGAOYKQXNCU-IAFDGEETSA-N	621.779	3.886	0	40	KHAB	
CN1CCN(C(=O)c2ccccc2OCCN2CCCC2)CCOc2ccccc2Oc2ncccc2C1=O	643589096	NIRBDPNOEQFLPR-UHFFFAOYSA-N	530.625	3.955	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(=O)c4ccc(OC)cc4)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2185111	HHPPIEGUFBTIMY-ZJTZAHLKSA-N	598.633	3.755	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(c2ccccc2F)CC1	6077529	UOIGWBCERNVUJP-RUZDIDTESA-N	535.624	3.728	0	40	KHAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(OC)c(OC)c2)cc1	6821968	IQDZDPXCJWEMPH-DEOSSOPVSA-N	553.685	3.954	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1	12473566	SFQBCXDKLOSPBV-QFIPXVFZSA-N	525.606	3.727	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3ccc(Cl)cc3)n2)o1	12477217	BEXNNQWATQTFKJ-UGKGYDQZSA-N	515.014	3.559	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	12481194	ARFRKCQFPYVCEP-CPJSRVTESA-N	507.591	3.697	0	40	KHAB	
CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)C[C@@H]2CCCO2)cc1	12637227	WMXDNZPZUQFQKV-QHCPKHFHSA-N	518.657	3.860	0	40	KHAB	
COC(=O)c1ccc([C@@H](c2c(N)n(CC(C)C)c(=O)[nH]c2=O)N2CCC(Cc3ccccc3)CC2)cc1	13149327	FHFWGTSSSANAGP-VWLOTQADSA-N	504.631	3.606	0	40	KHAB	
COC(=O)c1cc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc(C(=O)OC)c1	14398970	PCZVCVQIMIDTAZ-UHFFFAOYSA-N	517.387	3.752	0	40	KHAB	
O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1Cc1ccccc1	15969699	JWTWGSQETICJPA-CHCBTGSZSA-N	510.981	3.985	0	40	KHAB	biogenic
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4OC)CC3)cc2c1	19973338	FGIUIYDCVGIUHN-VWLOTQADSA-N	517.634	3.589	0	40	KHAB	
CCOc1ccc(Cn2c(SCC(=O)N3c4ccc(C)cc4[C@H]4CN(C)CC[C@@H]43)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC	29748751	DQWQQZLGVYVIAK-NOZRDPDXSA-N	632.787	3.514	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1	38145840	NNOZJUWLDZSXEC-OAHLLOKOSA-N	541.548	3.635	0	40	KHAB	
CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2)CC1	59331809	FTCISLLRCYRDPP-UHFFFAOYSA-N	519.048	3.808	0	40	KHAB	
COc1ccc(-c2noc(CN(C)C(=O)[C@H]3CCCN3S(=O)(=O)c3ccc4ccccc4c3)n2)cc1OC	59654472	JGFQMGXWWILZAU-JOCHJYFZSA-N	536.610	3.719	0	40	KHAB	
Cc1nccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1	60060091	CWKTWLCVVQYQMA-UHFFFAOYSA-N	531.476	3.801	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2c[nH]c3ccccc23)c1	100325895	KGODZIJJYQRBKN-QHCPKHFHSA-N	532.626	3.761	0	40	KHAB	
Cc1ccccc1C(=O)N[C@@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	104230509	HRQHMEOMFFUNQM-AVYPCKFXSA-N	513.878	3.577	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1	112253483	GOWRBQQKTIVTRX-UHFFFAOYSA-N	561.410	3.856	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1	150641028	GTLPWLDUPFROCV-JZVSFUAJSA-N	702.308	3.722	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223115245	MOHKXKVLJXPAKE-LJQANCHMSA-N	538.508	3.857	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224340233	YFDNDOZJILYQFX-QHCPKHFHSA-N	566.120	3.989	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224389199	BIVFGCKTMDKXNB-JOCHJYFZSA-N	521.655	3.714	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	224699008	DDFIBICASRVRLR-LJQANCHMSA-N	538.508	3.937	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	224713621	VJDVAGZROGSBMV-SFHVURJKSA-N	596.544	3.708	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3cccc(CN4CCOCC4)c3)c2)CC1	224728649	PYOSSKWEKPNTPJ-UHFFFAOYSA-N	506.068	3.523	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	225218105	XHBFAZKJQSLVPG-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225592781	LNUFVLSLTOVPQX-QGZVFWFLSA-N	513.582	3.592	0	40	KHAB	
S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1nc(N2CCCC2)cc(N2CCOCC2)n1	225995018	RPXSSSFLLMZQME-UHFFFAOYSA-N	517.099	3.602	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2OC)c2ccccc2O1	226066852	CBAFSOWLFIBRPE-HSZRJFAPSA-N	545.013	3.507	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260717151	FLTBYJONSXPELF-JOCHJYFZSA-N	517.692	3.616	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260910390	XWPSDYGJRHSUNZ-LJQANCHMSA-N	568.534	3.946	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	261035747	XWBPQVDKUTZMKC-VGSWGCGISA-N	542.073	3.976	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N1CCN(c2cc(Cl)ccc2C)CC1	408586306	BCQAUCKMSFWKDU-UHFFFAOYSA-N	506.068	3.859	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(Cl)c2)cc1	408592255	KWATVKYVRWNXBW-UHFFFAOYSA-N	558.056	3.901	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc(C(=O)OC)c1	408611831	RTZBKZYAIMYYAN-UHFFFAOYSA-N	544.557	3.550	0	40	KHAB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1	408700329	DFQGYJHBKIIEIM-OAQYLSRUSA-N	503.640	3.707	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)c(OC(C)=O)c(OC)c4)c(=O)n32)cc1OCC	408933980	CAVXAUQFLRKWGW-VWHXEVSBSA-N	631.501	3.512	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)c2)cc1	409383838	KEVHCAMMLSOWMO-UHFFFAOYSA-N	537.638	3.556	0	40	KHAB	
CCCc1cnc(Nc2cc(C)nc(C3CCN(C(=O)[C@H]4CCCCN4C(=O)COC)CC3)n2)s1	585263405	GWDAECPGZCUBHN-HXUWFJFHSA-N	500.669	3.671	0	40	KHAB	
CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)COc2cccc(N(C)C)c2)Cc2ccccc21	643567052	QCVLRZWSTABWHA-UHFFFAOYSA-N	515.658	3.814	0	40	KHAB	
O=C(O)CCc1ccc2c(c1)CN(Cc1cccc(OCCN3CCCC3)c1)CC(=O)NCCCCCO2	643572635	KHKRGXBWGRKOMB-UHFFFAOYSA-N	523.674	3.860	0	40	KHAB	
COc1cccc([C@@H]2[C@@H](C(C)C)CN(C(C)=O)C[C@H](OC)[C@@H](O)[C@@H](O)COCCCCN2C(=O)CNCc2cc3c(cc2OC)CCC3)c1	643584906	MKYYYRIXSMWALL-KOHWEISESA-N	683.887	3.520	0	40	KHAB	
CCOC(=O)[C@@H]1[C@@H](c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)NC(=S)N[C@@]1(O)C(F)(F)F	946528	LHFYRGWAOVJSKV-UEXGIBASSA-N	518.941	3.877	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	2189639	IPIXRINQXDKFAL-CBYYHRJHSA-N	522.623	3.603	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	2226783	AHDVYFYWHFFYMI-UHFFFAOYSA-N	517.611	3.790	0	40	KHAB	
COc1cc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc4c(cc32)OCCO4)cc(OC)c1	2689842	QWIIBUKLGDMKMR-UHFFFAOYSA-N	500.507	3.660	0	40	KHAB	
COc1ccc(CNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(N5CCOCC5)cc4c3=O)cc2)cc1	2976099	RYAKDKQLQYVRDQ-UHFFFAOYSA-N	516.623	3.883	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC)CC)c2)cc1	3202741	FRXWRWSFZYQKPS-UHFFFAOYSA-N	502.058	3.653	0	40	KHAB	
COc1cc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2cc1OC	6239534	FFKATKBWXIOCFD-QDPGVEIFSA-N	544.656	3.755	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1	6462088	YMRNZVILGYEYNN-OAQYLSRUSA-N	525.631	3.534	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1	6601692	SQDJVMHTTRTNLA-GBXCKJPGSA-N	551.669	3.523	0	40	KHAB	
COc1ccc(COC[C@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1OC	8431491	WXIVAIPFVFMLTF-HSZRJFAPSA-N	518.610	3.743	0	40	KHAB	
Cn1ncc2nc(SCC(=O)Nc3ccc(Br)cc3F)n(Cc3ccccc3)c(=O)c21	8592568	LNJLNBPNAWHHGQ-UHFFFAOYSA-N	502.369	3.811	0	40	KHAB	
COc1ccc(NC(=O)[C@@H](c2csnn2)N(Cc2ccccc2F)C(=O)CN2C(=O)c3ccccc3C2=O)cc1	8748588	OSSUVVAKACUUGD-RUZDIDTESA-N	559.579	3.691	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)o1	12472987	BKFKDHJKELGZBD-QFIPXVFZSA-N	521.574	3.565	0	40	KHAB	
CC[C@@H](NC(=O)[C@@H](CC)NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC1(CCCCC1)CC3)C(=O)O	13609582	JDCGOUFRTAIEDO-NHCUHLMSSA-N	512.603	3.546	0	40	KHAB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1	35808758	DYCBCGJEMXOJHO-GURVGDRESA-N	518.573	3.847	0	40	KHAB	
CCOc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)ccc1O	38145919	VCRWTQYKKQLCRK-QABMSTFYSA-N	586.649	3.564	0	40	KHAB	
O=C1NC(N2CCN(Cc3ccccc3)CC2)=N[C@H]1[C@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1	40385289	QRBFRFKNJWSUCG-RPBOFIJWSA-N	502.018	3.735	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2)n1	59852501	QLTNYSGHBSPMFM-UHFFFAOYSA-N	564.089	3.587	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	59852859	CQHPABSRMRRPHY-UHFFFAOYSA-N	599.666	3.958	0	40	KHAB	
CCOc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1	70687798	CUYFUPHVKYQJQH-MHZLTWQESA-N	591.709	3.996	0	40	KHAB	biogenic
Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)NCCN2C(=O)S/C(=C/c3cccs3)C2=O)cc1	97674651	HCCPBZXCBZYQFJ-YFQSIASUSA-N	521.686	3.602	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)s2)cc1	97961320	BHMSIRDGXYEMNI-UHFFFAOYSA-N	547.684	3.704	0	40	KHAB	
O=C1[C@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)N(CC(=O)N4CCc5ccccc54)c4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1	98007030	YGUJCLINQPHMLA-TXLCDKIMSA-N	596.687	3.834	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(I)c1O	100275487	BGWOOZOIMHVVQU-CXUHLZMHSA-N	524.336	3.989	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](C(=O)NC2CCCC2)c2ccc(O)cc2)c1N	100284928	SVXYMVMWQLOYFB-FQEVSTJZSA-N	547.559	3.996	0	40	KHAB	
COc1ccc(NC(=O)[C@H](c2csnn2)N(Cc2ccccc2F)C(=O)CN2C(=O)c3ccccc3C2=O)cc1	101386682	OSSUVVAKACUUGD-VWLOTQADSA-N	559.579	3.691	0	40	KHAB	
C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C1=O	103140059	CUIQUFVJEHUIGI-HSZRJFAPSA-N	539.441	3.574	0	40	KHAB	
O=C(NCc1ccc(CN2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	139864742	JMQGLMVRBVARDQ-UHFFFAOYSA-N	534.520	3.903	0	40	KHAB	
Cc1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5ccc(S(=O)(=O)NC6CCCCCC6)cc5)CC4)nc32)cc1	150439975	RKJROEIGZDFPQV-UHFFFAOYSA-N	639.804	3.853	0	40	KHAB	
COc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)N2CCCc3ccccc32)c(OC)c1	150646791	RUOSKKRGQKUTCU-UHFFFAOYSA-N	650.783	3.536	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	222455048	MOKRPWPZJIZUTE-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222544408	TVEPGWZXDVLCFG-PXDATVDWSA-N	517.692	3.964	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222586993	UWPOQNZBRJJDAG-JOCHJYFZSA-N	552.093	3.947	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	222591621	JASZNLJWAYIQSG-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222609024	CICLVHWYYHTYJP-VWLOTQADSA-N	568.095	3.897	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	222609983	DNEPVEMYMJMVCD-FQEVSTJZSA-N	527.618	3.501	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222754076	FSLCILNHGCDZBH-ZDUSSCGKSA-N	598.290	3.527	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCCCO)cc1	223242350	SWIOUEFFIREFAM-VWLOTQADSA-N	511.018	3.866	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223422428	FWIRWPYIEBCDAH-MHZLTWQESA-N	539.673	3.985	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	223554336	VHQHRUOFRMZKDY-HSZRJFAPSA-N	501.693	3.917	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224117272	WQWAWPPEWJKDHN-IBGZPJMESA-N	500.448	3.703	0	40	KHAB	
C[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	224718663	KDQAKWYIQIJKBM-JOCHJYFZSA-N	523.655	3.782	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224957204	MLWBQBDLEITOSX-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225385376	WASCZGCKXGBFLK-HSZRJFAPSA-N	533.691	3.584	0	40	KHAB	
COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NS(C)(=O)=O)c2)c1C	225478562	WPGQAEFHBLOSPI-DNQXCXABSA-N	529.688	3.704	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225601024	GHWRQIHBLGXCTE-LAUBAEHRSA-N	538.066	3.557	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225736636	RHUCSHHMCFTBSN-YWZLYKJASA-N	540.469	3.860	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)Cc2ccc(Cl)c(Cl)c2)cc1	226015268	IVJNKZZACFNPLF-UHFFFAOYSA-N	514.460	3.519	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1	260728474	BPHPOINYORMPFO-RBJSKKJNSA-N	547.677	3.549	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	260887734	CPKCOLSCWJNWLT-XXBNENTESA-N	599.535	3.822	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	260990128	CMVRBDOCZNLLIT-MSOLQXFVSA-N	512.047	3.886	0	40	KHAB	
COc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c1OCC(=O)Nc1ccc(C)cc1	408551168	LVDGDQGLZWDXKR-KGENOOAVSA-N	509.584	3.680	0	40	KHAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	408684991	KTWZFRGZIVWRKI-CQQGMMLSSA-N	551.437	3.912	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1	409168917	NPNKINWYKFTJLA-FMSLYGATSA-N	662.768	3.758	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(I)c(OC(C)(C)C)c(OC)c3)C2=O)o1	409399702	LYRKFXDRYZEOHA-DHDCSXOGSA-N	554.337	3.950	0	40	KHAB	
Cc1cc(OC[C@@]2(O)CN(Cc3ccc(OCCn4ccnc4C)cc3)CC[C@@H]2O)cc(C)c1Cl	585281227	HNKUTAVSCXKGTR-BDYUSTAISA-N	500.039	3.917	0	40	KHAB	
COc1cccc(C(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)n1	585283438	FHTFXMDERPQCGE-NDEPHWFRSA-N	507.562	3.568	0	40	KHAB	
Cc1nccc([C@@H]2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCCNC4=O)CC3)C2)n1	643555033	ZPUJQAJJVCJARU-AREMUKBSSA-N	533.717	3.885	0	40	KHAB	
COc1cccc(OCC(=O)N2CCCN(C3CCOCC3)CCCN(C(C)=O)c3ccccc3C2)c1	643579677	HEXVSINFOQBSAB-UHFFFAOYSA-N	509.647	3.731	0	40	KHAB	
CCN1CCC[C@@H]1CNC(=O)CN1CCCCCCOc2ccccc2N(CC(=O)NC[C@H]2CCCN2CC)c2cncc(c2)C1=O	643584472	BDMUSLDEUBYXJU-LOYHVIPDSA-N	647.865	3.816	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(Cn3nc(-c4cccs4)n(C[C@@H]4CCCO4)c3=S)CC2)c1	2644125	SCJGBGRXJLYSDD-FQEVSTJZSA-N	533.745	3.902	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1	3401137	MEHYZQWCSUTBEK-UHFFFAOYSA-N	504.549	3.997	0	40	KHAB	
CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](OC(C)=O)C[C@]3(C)[C@]2(C(=O)COC(C)=O)O1	8427562	LXXJBYQKJRJLNP-FTVWMKFFSA-N	514.615	3.858	0	40	KHAB	
CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)c2C(=O)OC)C1	8880878	ZWKFABUNQKQCMQ-UHFFFAOYSA-N	513.641	3.990	0	40	KHAB	
COc1cc(NC(=O)CCc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc(OC)c1OC	9968865	ZRBDIXBUVOULTH-UHFFFAOYSA-N	527.581	3.884	0	40	KHAB	
Cc1ccsc1[C@@H](C(=O)NC[C@H]1CCCO1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21	12480729	VKJOGZRUGGKDBZ-GJZUVCINSA-N	517.655	3.909	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)cc1OC	13029996	GTIYBWWYIYCQLT-HHHXNRCGSA-N	523.634	3.504	0	40	KHAB	
CCOc1ccccc1CCCNC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	13674866	PNNRCQHXIYEOJQ-UHFFFAOYSA-N	521.683	3.954	0	40	KHAB	
COc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(=O)(=O)c2ccccc2)cc1OC	20456083	PPVSRFAYJLNKPB-UHFFFAOYSA-N	520.611	3.710	0	40	KHAB	
Cc1cc(Cl)ccc1OCCN(CN1C(=O)c2ccccc2C1=O)CN1C(=O)c2ccccc2C1=O	20494451	CUFNHTWRJDXCDI-UHFFFAOYSA-N	503.942	3.837	0	40	KHAB	
Cc1cccc(C)c1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(C)C)N[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	20763395	MPQDZIAUPAVXAD-BHUVWSLTSA-N	504.590	3.993	0	40	KHAB	biogenic
Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccc(F)cc2)cc1	22324380	HNOWAWGWZGXXJD-SFHVURJKSA-N	504.605	3.610	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1	44904876	PCQNNYFLIQUSBM-UHFFFAOYSA-N	521.642	3.594	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	59418397	YOBBNYIEXKVULP-CBYYHRJHSA-N	506.624	3.939	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(SC)cc1	59418504	OWSVTDFNXARSLO-JAORQVBISA-N	501.029	3.879	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1OC	59834395	PGSLAMPKJDOZQT-NRFANRHFSA-N	533.046	3.614	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)cc1OC	100277730	LGHGUZMLJKZUND-RLWLMLJZSA-N	568.700	3.617	0	40	KHAB	
O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NCCc2ccccc2)c1=O)NCc1ccccc1Cl	100852430	HGPIZQCIZLZOHA-UHFFFAOYSA-N	547.055	3.662	0	40	KHAB	
COc1ccc(-c2noc(-c3cc4ccccc4o/c3=N\NS(=O)(=O)c3cc(OC)ccc3OC)n2)cc1	101270891	TXFRXNSSKZFQPZ-SGEDCAFJSA-N	534.550	3.970	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(C)cc54)[C@H]3C2=O)cc1	101502960	ILIWLGIVKAWZIS-QUULSXEQSA-N	533.588	3.602	0	40	KHAB	
CON(C)S(=O)(=O)c1ccc(Br)c(C(=O)OCc2nc(-c3ccc(Cl)cc3)no2)c1	102899913	BAUOYZGJMGKAKC-UHFFFAOYSA-N	516.757	3.691	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCC3CCOCC3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	108447409	HXASPVKQSIRKEJ-OUTSHDOLSA-N	581.710	3.842	0	40	KHAB	biogenic
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223342434	HXZFIYNRRMVVFN-JOCHJYFZSA-N	523.099	3.675	0	40	KHAB	
O=C(NCc1ccco1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223439356	QVQIGQVWSDVCNC-WJOKGBTCSA-N	621.687	3.905	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223578531	VKBNEITXICSMSV-JOCHJYFZSA-N	538.508	3.939	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223903565	BPZGMGSJAPEZGP-INIZCTEOSA-N	589.350	3.921	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224824290	COLWXMGNSOLMFN-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224924700	IDFVKECDRQPIFL-MRXNPFEDSA-N	560.500	3.720	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2OC)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225125481	PTJPEFWYNKOQIP-MHZLTWQESA-N	567.708	3.635	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225175215	QYDWSKVQDHGMJZ-NRFANRHFSA-N	524.083	3.757	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225272487	DYMBKGXGHCYPDS-HSZRJFAPSA-N	509.619	3.845	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225277906	GLXKYGAHCJWHPQ-XMMPIXPASA-N	521.655	3.714	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225679011	ATMOYDGQXHICPM-IBGZPJMESA-N	524.083	3.837	0	40	KHAB	
COc1cc(CN(C)C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc(OC)c1OC	226008194	HDOITFKDPHJZGF-UHFFFAOYSA-N	508.612	3.834	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	408630031	MMZPAEUKJPDMKP-UHFFFAOYSA-N	512.584	3.941	0	40	KHAB	
CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c(C)c2)CC1=O	408674417	ZJYPNGWQQNPMFQ-LSOLMYFGSA-N	526.589	3.910	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	408736286	PEUFRLIACVRHIJ-GJFKPFFXSA-N	504.608	3.847	0	40	KHAB	
CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)c1	408768731	JZWAAASIEYVKOW-AMXTYKKZSA-N	645.528	3.520	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C/c3cc(C)n(C)c3C)c2=O)=N1	408856339	FVECAPXVSHIZLJ-XXMKCSCWSA-N	500.599	3.968	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)O)c(Br)c3)c2=O)=N1	409021567	NUIQTPNKAVMLED-RLFCKUQXSA-N	645.528	3.822	0	40	KHAB	
CCOC(=O)COc1c(I)cc(I)cc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	409044677	ORFNYIFBRZBXPS-GAISBVLPSA-N	758.372	3.949	0	40	KHAB	
CCOC(=O)Cn1cc(/C=C2/C(=O)N(c3ccc(OCC)cc3)C(=S)N2CC(=O)OC)c2ccccc21	409128363	DQQRRDQWDOGJSY-UCQKPKSFSA-N	521.595	3.751	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc(I)c1O	409195890	RTMNFHZMBYZMPQ-XDHOZWIPSA-N	595.415	3.517	0	40	KHAB	
Cc1nccc([C@@H]2CCCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)n1	643559023	ZAXRSZOKUJZWPL-SANMLTNESA-N	519.690	3.842	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2NC(=O)c2ccccc2F)cc1	720826	QNZABMSXPMRZHC-QHCPKHFHSA-N	564.595	3.687	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)o1	886388	JHNLSQZNJKIOHI-RCZVLFRGSA-N	524.597	3.578	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(OC)cc2S(=O)(=O)N2CCCCC2)ccc1Cl	3291607	JJVJIIPFXAGBAK-UHFFFAOYSA-N	544.095	3.806	0	40	KHAB	
COc1ccc(CN(C(=O)c2cnccn2)[C@H](C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1	6074792	VPXVTUGPDOPDNB-DEOSSOPVSA-N	522.602	3.809	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	8445254	PNKBTZXVWBDLDA-VZIOXZNFSA-N	634.492	3.904	0	40	KHAB	
CC[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1cccnc1)C(=O)CSc1nc(C)cc(C)n1	8694481	HBHICVIGLLOECX-RUZDIDTESA-N	534.686	3.863	0	40	KHAB	
COc1c(N2CCN(C(=S)NCc3ccccc3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	9307878	RJUHANIGRUFSBE-INIZCTEOSA-N	524.618	3.768	0	40	KHAB	aggregator
Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]2)c(C)c1	9319317	POAXASPVZMKSER-UHFFFAOYSA-N	508.419	3.713	0	40	KHAB	
Cc1ccccc1Cn1cnc2c(cnn2CCNC(=O)c2c(-c3ccccc3Cl)noc2C)c1=O	12072185	OTWFZAFWNRKIIG-UHFFFAOYSA-N	502.962	3.997	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	13688474	CACMORIUPYPENW-UHFFFAOYSA-N	526.080	3.554	0	40	KHAB	
CCc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(C)C)N[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	13733557	VOELJKCDRMENIV-YSRRZRNESA-N	504.590	3.939	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(F)cc1	14257377	KUIWDHMQWYCLSM-YWFITGJYSA-N	501.377	3.700	0	40	KHAB	
Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	15969146	IFSPPVVNRZZSCT-MVPDCNEZSA-N	515.997	3.560	0	40	KHAB	biogenic
Cc1cccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c12	19826337	KTQCHFHJAAUIPG-MHZLTWQESA-N	509.589	3.922	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)CC)N3CCN(c4ccccc4OC)CC3)cc2c1	20080564	UGBHPEYOUZDQAX-AREMUKBSSA-N	531.661	3.979	0	40	KHAB	
COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccccc4F)cc3)CC2)c1	20411689	XAUBXKHTQOATLD-UHFFFAOYSA-N	522.602	3.932	0	40	KHAB	
CCOc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)ccc1O	38145929	NAOWWTZJJXCZQM-RNWIMVQKSA-N	559.623	3.614	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	59490218	ZHBQDMOAPCQZKV-UHFFFAOYSA-N	514.531	3.608	0	40	KHAB	
O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)Nc1ccc(Br)cc1	59671388	GTYOPCHEAQUXBE-MSOLQXFVSA-N	528.881	3.812	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CS(=O)(=O)N4CCOCC4)cc3)cc2)c(C)c1	60060180	DAZMGCHAWSDTKQ-UHFFFAOYSA-N	543.667	3.519	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(-n2cnnn2)c(C)c1	100367464	FLMZLDDUIKHEID-SANMLTNESA-N	541.616	3.696	0	40	KHAB	
Cn1/c(=N/C(=S)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c3ccccc3ccc21	100842131	CMYOGLYJJZYDDG-LCUIJRPUSA-N	510.666	3.793	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc5nc(C)sc5c4s3)cc2)CC1	100843485	KSMFSOZWPJXPBO-UHFFFAOYSA-N	545.668	3.930	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)sc2c1CC[C@H](C)C2	102778067	JFXQBLBLCJIELS-JKSBSHDWSA-N	550.699	3.923	0	40	KHAB	
C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	102975734	FBPQDFDEODXETB-QGZVFWFLSA-N	563.679	3.517	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	105497635	LKXUBRGWCKVRAD-QJWUKVPRSA-N	603.491	3.595	0	40	KHAB	
CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	150496838	GTZJXEKBDFHJCO-PSWIZSERSA-N	654.621	3.521	0	40	KHAB	
CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170591478	GTZJXEKBDFHJCO-RSFKWLMCSA-N	654.621	3.521	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222857867	ZFCHQNJEWMVLHU-RUZDIDTESA-N	574.099	3.509	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223221538	XCKFUFYPQTYVCB-IAGOWNOFSA-N	542.471	3.686	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	223285175	DSZXZJLVUCGSHV-RUZDIDTESA-N	528.074	3.882	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223516440	UFMYIAVUGPJTOL-SANMLTNESA-N	602.551	4.000	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(=O)(=O)c1ccccc1	223524582	YNLCNRBYAPEXNZ-JOCHJYFZSA-N	507.656	3.998	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223682532	YOPZLFYLAOPBQY-HFZDXXHNSA-N	583.682	3.875	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)ccc2Cl)c1	224219815	GEIYBDFSJNNXEQ-UHFFFAOYSA-N	552.074	3.508	0	40	KHAB	
CSc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccc(C)cc2)cc1	224292205	NRNWXNOZKHTMDQ-UHFFFAOYSA-N	603.788	3.892	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	224389771	GFQMPVKKZRSEJE-DEOSSOPVSA-N	505.656	3.878	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224416781	FKMXDUHCQBOVTB-LJQANCHMSA-N	530.474	3.712	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224659678	LZMOTNGROWXRKJ-HXUWFJFHSA-N	587.645	3.873	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224889208	NBRNRUQSYWPZKV-DEOSSOPVSA-N	554.068	3.649	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)[C@@H](Cc1ccccc1)C(=O)NCC(C)C	225754868	SQMQREXJKLZQEU-NDEPHWFRSA-N	593.746	3.945	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	261007304	SUZXOUJFWDYIFS-CVDCTZTESA-N	508.084	3.991	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1	408587731	BZMBUKYMVDVSHF-LJQANCHMSA-N	512.584	3.683	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccccc1	408753943	CPDMGAMHXNELGU-LMTOTAIGSA-N	512.587	3.650	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408764996	BAPJDDCVCQCICN-ZYDFGXJWSA-N	601.475	3.503	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(I)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408825278	RURHSJARJBNJSY-NQDYMZAQSA-N	662.502	3.654	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408982214	CSOXRCOAYMYVAO-JUTHHCEFSA-N	603.491	3.682	0	40	KHAB	
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(F)cc2)C1=O	409013834	WEHZZISZZDLRBE-ONDHQXCVSA-N	502.520	3.840	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OCC(=O)O)cc3Br)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409030558	GGKBXPBNGMIOLH-ABLFFYCWSA-N	675.554	3.829	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OCC(=O)OC)cc3Br)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409031469	ATUKOIGVDSIBCE-MROJKYQFSA-N	689.581	3.917	0	40	KHAB	
COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(Br)c(OC)cc1OC	409061437	XBROVIVOTNBCGA-YVLHZVERSA-N	521.389	3.623	0	40	KHAB	
COc1ccc(CCNC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC	409062492	VPBFEEZXYMLLHA-UHFFFAOYSA-N	500.592	3.701	0	40	KHAB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)c(OCC)c3)C2=O)cc1	409104595	FZIJJDLZWRILQX-UDWIEESQSA-N	500.529	3.622	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(I)c1OCC(=O)O	409237137	JKPJPTPTXNOHGU-RQZCQDPDSA-N	536.322	3.555	0	40	KHAB	
COCCOc1ccc(CN2CCC(N=c3nc[nH]c4sc(C(=O)N5CCCC5)c(C)c34)CC2)cc1OC	585293480	IBPVGVBTSTXLHY-UHFFFAOYSA-N	539.702	3.768	0	40	KHAB	
O=C(C1CCCCCC1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578399	VJXROERCKSLGEE-RRPNLBNLSA-N	514.707	3.907	0	40	KHAB	
COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CCC(=O)NCc4ccco4)C(=O)N23)cc1	2967600	IBAAXDCUSZSQKV-QFIPXVFZSA-N	531.594	3.715	0	40	KHAB	
O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O)NCc1ccco1	2967607	YYLQCBSGDFCWGC-NRFANRHFSA-N	561.023	3.929	0	40	KHAB	
COc1cccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2-c2cccc(OC)c2)c1	3259508	YIIRZHVUKVNAMR-UHFFFAOYSA-N	553.666	3.933	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	6488931	PRJFWJDJTYZWHK-SPQRHKFCSA-N	507.793	3.807	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cc(Br)cc(I)c3O)C2=O)cc1	8396091	LNKKGWGSSFKDBK-CHHVJCJISA-N	556.154	3.599	0	40	KHAB	
CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cccc(Br)c4)cc3)nn12	14273835	BONLBNIJOWTRDR-UHFFFAOYSA-N	501.435	3.982	0	40	KHAB	
O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc2c(c1)OCCO2	14276648	LLJGZQJELKEFAL-UHFFFAOYSA-N	502.596	3.547	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1Cc1ccccc1	15969695	JWTWGSQETICJPA-MVPDCNEZSA-N	510.981	3.985	0	40	KHAB	biogenic
CC(C)C[C@@H](NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1ccccc1	30757464	KMILIVUUNPTYBX-LJQANCHMSA-N	500.402	3.961	0	40	KHAB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	35806836	DCNZOUZVSZWKDG-OVDFTCDZSA-N	518.573	3.847	0	40	KHAB	biogenic
CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	56870981	QZJJDOYZVRUEDY-WKQVUZQISA-N	560.728	3.723	0	40	KHAB	biogenic,in-vitro
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3cccc(OCC(=O)O)c3)c2=O)=N1	64638004	QVTNZDVTESHULI-WPUHHHFCSA-N	560.031	3.991	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1	97982917	AMQVZNFFOURGLU-UHFFFAOYSA-N	594.509	3.832	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1	98050444	XRGLCBWSVWNIQP-UHFFFAOYSA-N	634.780	3.779	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1F	100337651	PCOLMVXPFGWUEA-PIKZIKFNSA-N	531.588	3.644	0	40	KHAB	
Cc1ccc2cc([C@@H](c3nnnn3CCc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1C	100342274	IKCRBNNXZSBLTA-MHZLTWQESA-N	537.624	3.515	0	40	KHAB	
CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)n2CC(=O)OC	100877134	RFRXIUVYDGSSFC-QPLCGJKRSA-N	531.656	3.580	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc5c4=O)cc3)CC2)ccc1Br	102915683	GKMRADPUMUITJN-UHFFFAOYSA-N	567.465	3.603	0	40	KHAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Nc1ccc(Cl)cc1C(F)(F)F	103114396	WLJKDDZCYWUESD-UHFFFAOYSA-N	541.331	3.829	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	103863702	HXZAMEZSXFRMAM-GBIJUZDQSA-N	584.650	3.878	0	40	KHAB	
COc1c(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc2ccccc2c1Br	105318791	SCKBHXBVUNDNNV-UHFFFAOYSA-N	577.526	3.819	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c2ccc(C)cc2)cc1OC	150400492	WPUOOCJABJFOPL-UHFFFAOYSA-N	754.884	3.661	0	40	KHAB	
COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C(N)=O)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2	200544442	LAJAFFLJAJMYLK-CSNWYRLESA-N	539.080	3.550	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223080448	MPCKZFXUSXFUCJ-SANMLTNESA-N	523.655	3.752	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	223089125	AXTBGIJZDKYFCV-NRFANRHFSA-N	547.718	3.972	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	223455468	LQUJGDJXARVCBY-JOCHJYFZSA-N	524.083	3.757	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223478008	SZKMSRNCBUUKDK-IBGZPJMESA-N	534.000	3.721	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223568176	RVOCEHRMPSRBNJ-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223947873	CMARQWWPCLXMEZ-INIZCTEOSA-N	544.899	3.812	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224223351	ZTEHDPBMEVBIKV-XMMPIXPASA-N	554.068	3.651	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224406446	DGLXAGAWHTVJPG-INIZCTEOSA-N	558.484	3.678	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224576422	VFHBLZGCRRGGFY-VWLOTQADSA-N	515.676	3.543	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	224649795	BNPKWAKLIVTENW-QFIPXVFZSA-N	553.681	3.843	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224954553	XXFKNQNNYQAWAH-XMMPIXPASA-N	501.693	3.692	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225223500	JGTFYRBGWIKWPS-ZWKOTPCHSA-N	512.047	3.886	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225664106	VURZBVHEMAUFMT-HYBUGGRVSA-N	563.692	3.865	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21)Cc1ccc(Cl)c(Cl)c1	226063306	NPGXQSVJJZOIBF-DEOSSOPVSA-N	562.475	3.866	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)c2)n1	226077296	HFNHGVLXAVJUCH-KRWDZBQOSA-N	531.432	3.547	0	40	KHAB	
CCc1ccc2c(c1)[C@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]31)C(=O)N2	229667184	GFMHPHQBITXXLU-FBCZBLESSA-N	548.599	3.669	0	40	KHAB	
COc1cc(-c2nc3sc(=Cc4ccc(-c5ccccc5[N+](=O)[O-])o4)c(=O)n3n2)cc(OC)c1OC	254488700	JGYGEMHSJWJKHM-UHFFFAOYSA-N	506.496	3.560	0	40	KHAB	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC2(CC1)CO[C@@]1(C)CC[C@H]3OC(C)(C)[C@H](O)CC[C@]3(C)O[C@@H]1C2	257244113	IJXHFFYAAFYBJM-KCELBLCESA-N	538.726	3.944	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	260707712	RXHOKOBMTZHFGV-AREMUKBSSA-N	547.718	3.972	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260795389	NEOWUKMVXKITJW-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOCc3ccccc3)Oc3ccc(Cl)cc32)cc1	260848633	OEWGFSSFYHPKDS-XMMPIXPASA-N	501.004	3.938	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCC(C)C)c1ccc2c(c1)OCO2	260956487	VZBXBSADYSZVRS-HHHXNRCGSA-N	579.719	3.984	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	260990411	PWXLQEXHOLZRQM-PMACEKPBSA-N	521.655	3.713	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	260992467	QFRNOVRJPVDCRW-VGSWGCGISA-N	512.047	3.967	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC	261029926	WWMITLOQJSCMLV-GOSISDBHSA-N	596.544	3.708	0	40	KHAB	
COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cn(Cc4ccc(C(=O)O)o4)c4ccccc34)C2=O)cc1	408541255	FPUBSDYMQMVJSC-MTJSOVHGSA-N	514.494	3.521	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1	408547765	MMECFJJJOUCCLO-UHFFFAOYSA-N	516.019	3.859	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1OC	408630156	OLJXMRHDTZCKCR-UHFFFAOYSA-N	546.045	3.734	0	40	KHAB	
CCOc1cc(/C=C2\S[C](Nc3cc(C)ccc3OC)NC2=O)cc(I)c1OCC(N)=O	408809830	RXCZSHHXEFWOCB-UHFFFAOYSA-N	568.413	3.634	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408823252	DNBADRUVSLHENM-FVIVVMBBSA-N	522.623	3.604	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC	409158179	WTLPDTQJBIUVIQ-POKSHJSXSA-N	611.768	3.689	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cn(CC(=O)N5CCOCC5)c5ccccc45)c(=O)n32)c(OC)c1	409167628	IYBQOXUAACJHFF-FUYPNTDJSA-N	677.783	3.705	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OC(F)F)cc3)c2=O)=N1	409168721	NEZAIPBNDKKNLF-NWKGEQBZSA-N	542.560	3.909	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1OCC(=O)N1CCOCC1	409196477	WGVJMPZRLYBCIT-HMAPJEAMSA-N	560.028	3.651	0	40	KHAB	
COc1cccc(C(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)n1	585283436	FHTFXMDERPQCGE-MUUNZHRXSA-N	507.562	3.568	0	40	KHAB	
CC(C)COc1ccc(C(=O)N2CCO[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)cc1	585287419	WFXASFUESWIBRV-MUUNZHRXSA-N	531.049	3.914	0	40	KHAB	
Cc1nc(CCC(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)cc([C@@H]2CCCN2S(C)(=O)=O)n1	643560188	OLMHTDUVOLKMQG-NDEPHWFRSA-N	611.809	3.735	0	40	KHAB	
CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NC[C@@H]2CC[C@H]3C[C@H]2C3(C)C)NC(=O)c2ccccc2OC[C@@H](CC(C)C)NC1=O	643564381	IYJVBPOSVCRNLL-KZQAKAOBSA-N	582.786	3.818	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	2189652	HPGUZRNHFHMWCZ-SJJVXOANSA-N	536.650	3.993	0	40	KHAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)CC2)c1C	2659916	DXIKNGOKRINDRY-FQEVSTJZSA-N	530.643	3.663	0	40	KHAB	
Cc1ccc(Cn2c(=O)c3ccccc3n3c(Sc4ccc(S(=O)(=O)N5CCCC5)cn4)nnc23)cc1	3442793	MWDKFCLPSDTAMO-UHFFFAOYSA-N	532.651	3.732	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	6227173	YWJQDAMMNWFDRE-WPUHHHFCSA-N	530.602	3.674	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	8438701	UJOIYBVJZVJRDT-VVOOWDFBSA-N	573.465	3.674	0	40	KHAB	
CCOC(=O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3cccc([N+](=O)[O-])c3)[C@H]3C=CC=C[C@H]3C2=O)cc1	22079333	NFKGECZWZCCZNB-VFAPPFNUSA-N	507.524	3.838	0	40	KHAB	
O=C(NCc1ccco1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1	26111635	CJILNCFRPXBXGY-UHFFFAOYSA-N	509.628	3.823	0	40	KHAB	
O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	60028691	PZZGAZDIPOORCH-UHFFFAOYSA-N	558.041	3.765	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](CC(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712235	YTXRGEUFEWAHGI-HRXINVHESA-N	562.626	3.943	0	40	KHAB	biogenic
CCOC(=O)Cn1nnnc1[C@H](CC)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(OCC)ccc2[nH]c1=O	100377453	KAQBIACHLNWRMA-VWLOTQADSA-N	578.670	3.690	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)c1ccc(OC(=O)c2ccc(Br)cc2)cc1	102097934	VEXVEXSIVTUNNJ-FQEVSTJZSA-N	565.376	3.588	0	40	KHAB	
COc1ccccc1CNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NCc3ccccc3)N2C1=O	102740301	ASVSHNBCCDJGDV-DEOSSOPVSA-N	555.660	3.800	0	40	KHAB	
COC(=O)c1ccc(CSc2nnc(NC(=O)CN3C(=O)N[C@@]4(C[C@@H](C)CC(C)(C)C4)C3=O)s2)cc1	103039282	OVJFGKKTFDTERK-LFPIHBKWSA-N	531.660	3.692	0	40	KHAB	
COc1ccc(-c2nnc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)n2-c2ccc(Cl)c(Cl)c2)cc1	103079343	NMMXKECEENYJDQ-INIZCTEOSA-N	541.482	3.987	0	40	KHAB	
COc1ccc(NC(=O)COC(=O)[C@@H](Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)cc1S(N)(=O)=O	103104276	LDCAYJOUXLOHDQ-IBGZPJMESA-N	537.944	3.633	0	40	KHAB	
CCOC(=O)/C=c1\s/c(=C\c2cccc(C(F)(F)F)c2)c(=O)n1Cc1cc(Cl)cc2c1OCOC2	103372249	CFVAEXLPNHRDLQ-ZNZOEAELSA-N	525.932	3.669	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(Cl)cc2)cc1OC	105199879	ZTZBPHXDHYGZKB-UHFFFAOYSA-N	544.073	3.897	0	40	KHAB	
O=C(NCc1ccc2c(c1)OCO2)/C(=C/c1ccc(SC(=S)N2CCOCC2)o1)NC(=O)c1ccccc1	113563249	PBOSTGNHULSTTC-QNGOZBTKSA-N	551.646	3.805	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c2ccc(C)cc2)cc1	139742298	CXTRKQOSOUJYDU-UHFFFAOYSA-N	581.676	3.737	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	222509421	NDVWZZZSLNDWQO-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222855750	IUYOQSWOLIEQQW-QGZVFWFLSA-N	520.051	3.597	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223100825	BRMFCQDIQAJFBI-SANMLTNESA-N	537.682	3.628	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](Cc2ccccc2)C(=O)NCCC(C)C)cc1	223224596	DURYLPXWIJWBPP-JGCGQSQUSA-N	637.799	3.897	0	40	KHAB	
Cc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4Cl)s3)n2)cc1	224086595	MAOFHEFRVRQIRL-UHFFFAOYSA-N	525.399	3.934	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	224510747	WABWIEBJOIWKFC-QFIPXVFZSA-N	509.672	3.692	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	224559659	WWJMHWPTSLFRBN-MHZLTWQESA-N	553.681	3.843	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224587300	GLJXQGSDIKHRNE-QHCPKHFHSA-N	508.084	3.849	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224623648	VILKSTHFCYFOQY-MRXNPFEDSA-N	500.448	3.701	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224679675	BOUVRVKNWBIULH-JOCHJYFZSA-N	554.109	3.703	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225163030	NNVBHVRFAKXBDU-ZWKOTPCHSA-N	520.051	3.597	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225531272	VZSGMKLCMJCOLL-RUZDIDTESA-N	528.074	3.801	0	40	KHAB	
CN(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]54)[C@@H]23)cc1	245228897	IKXRJUVYEZFYKB-RQGBYTFBSA-N	541.695	3.621	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	260935394	IEFSHFOOIYHZCN-KNQAVFIVSA-N	521.655	3.713	0	40	KHAB	
C[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	260945476	VJCCSMPCQLCPBC-MOPGFXCFSA-N	516.641	3.914	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261003311	FPVZEHDFIKNOFM-MSOLQXFVSA-N	584.533	3.564	0	40	KHAB	
O=C(O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(I)cc2)C1=O	408591194	IYZYAMYQSVOYOJ-OVCLIPMQSA-N	557.138	3.610	0	40	KHAB	
COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2cc(I)c(OCC(=O)O)c(OC)c2)S1	408802923	JFZXRCYHWGQYDK-UHFFFAOYSA-N	555.370	3.843	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1ccccc1	408970414	HNVCCNZPCLSPOY-ZDQFFALBSA-N	528.586	3.845	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cccc(C)c2)cc1	409026291	LBRCAUALLLZCAB-UHFFFAOYSA-N	521.639	3.572	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409083720	OMXDBXROZLHGKC-NWKGEQBZSA-N	573.465	3.674	0	40	KHAB	
O=C(COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br)Nc1ccc(F)cc1	409136159	TVTBQUHUBIJUTG-UDWIEESQSA-N	578.416	3.501	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409175008	XSPVWBMJBBHMTB-SVASSIMISA-N	684.815	3.512	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409260068	KFJUHZYFNURZFP-UHFFFAOYSA-N	621.734	3.586	0	40	KHAB	
COc1ccc(NC(SCC(=O)Nc2cccc(C(F)(F)F)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409375103	FPUGQCYYUUYFGT-UHFFFAOYSA-N	522.505	3.760	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(COc3ccccc3F)n2)c(C(=O)OCC)c1C	409384879	GSMJYZMLOADMJP-UHFFFAOYSA-N	522.580	3.977	0	40	KHAB	
Cc1cc(C)nc([C@@H]2CCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)n1	643558799	ROGKWVPXEQVEGF-VWLOTQADSA-N	519.690	3.761	0	40	KHAB	
Cc1nn(-c2ccccc2)c2c1C(=O)[C@@]1(C)C(=C2)Oc2c(-c3ccc4c(O)nc(=O)n(C)c4n3)c(O)c(C)c(O)c21	1547212320	BRWAJNPWPKZNAE-PMERELPUSA-N	549.543	3.802	0	40	KHAB	biogenic
O=C(COc1ccc2cc(C(=O)Nc3ccccc3)ccc2c1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1	1772647246	SMUYYYBDKASIKY-UHFFFAOYSA-N	602.429	3.730	0	40	KHAB	
COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2[nH]c1=O	913972	GCLYXTALONZMKO-UHFFFAOYSA-N	520.563	3.743	0	40	KHAB	
COC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(I)cc3C)CC2)cc1	1463517	PYEKBFRBEIQBRR-UHFFFAOYSA-N	557.410	3.817	0	40	KHAB	
COCCn1c(C)cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1C	2636780	SOMMPQFUBDIWIV-UHFFFAOYSA-N	510.612	3.538	0	40	KHAB	
O=C(CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc2c(c1)OCO2)NC1CCCCC1	2976193	WJRSKPLSFCJNNF-UHFFFAOYSA-N	536.654	3.551	0	40	KHAB	
C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H]1CCCc2ccccc21	6144371	YJCWPWGYSQJABA-WZONZLPQSA-N	536.606	3.998	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC1CCCCC1)c1cccs1	6600167	YYBXHASAQDPTAH-HSZRJFAPSA-N	514.652	3.748	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)Cn1nc(-c2ccncc2)nc1SCC(=O)Nc1ccc(OC)cc1	6973802	DBEZEEYJFIQHGQ-UHFFFAOYSA-N	532.582	3.505	0	40	KHAB	
COc1cc([C@H](Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)C(=O)NC[C@@H]2CCCO2)cc(OC)c1OC	8685761	FBEFAGBQMWADJQ-NVQXNPDNSA-N	561.701	3.581	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(I)c1OCC	9262257	DWZTWYGMYOWIHT-GMROUXNLSA-N	505.330	3.686	0	40	KHAB	
C[C@H]1C[C@H](N(C(=O)CN2CCC(C(N)=O)CC2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1	10383898	WQHNYCWMAYSYBW-CPJSRVTESA-N	500.599	3.990	0	40	KHAB	
COc1ccc(Cl)cc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1	12486625	GFGHLUSLKYKEPH-NBGIEHNGSA-N	525.989	3.741	0	40	KHAB	
Cc1ccc(-n2c(SC[C@H]3NS(=O)(=O)N=C4CCCCCN43)nnc2-c2ccccc2F)cc1	13148618	YVAJWTCZJAQVHY-NRFANRHFSA-N	500.625	3.923	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCN(c2cc(Cl)ccc2C)CC1	20083530	HEFITDUGDWPHCN-VWLOTQADSA-N	522.053	3.651	0	40	KHAB	
Cc1cccc(Cn2c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1	20392160	DVKXTOUVCLSORP-UHFFFAOYSA-N	520.637	3.692	0	40	KHAB	
CCOc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)ccc1O	38145742	MXEHRRSHHCACLF-PZGXJGMVSA-N	543.624	3.914	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)S(=O)(=O)c2ccccc2)cc1	60060226	WZXBMXUFQFTVAE-UHFFFAOYSA-N	581.676	3.737	0	40	KHAB	
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1CCN(S(=O)(=O)c2c(F)cccc2F)CC1	97981549	LFRFFEXYKUHOBW-UHFFFAOYSA-N	549.621	3.815	0	40	KHAB	
COC(=O)Cn1c2c(sc1=O)[C@H](c1cc(OC)c3c(c1OC)OCO3)CC(=O)N2c1cccc(Cl)c1	100251122	PBLFYYNPVUCEQE-HNNXBMFYSA-N	532.958	3.682	0	40	KHAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2cccc(C)c2)C(=O)Cn2nnc3ccccc32)cc1	100293112	VVAMGEFDOLETFN-VIZCGCQYSA-N	569.662	3.634	0	40	KHAB	
Cc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccc(OC(=O)c4ccnn4C)cc3)[C@H]2C1=O	101179792	MEHWUOBAAVYLLW-CYXNTTPDSA-N	508.534	3.999	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	102484264	HWIGAUFPTODHRT-IGSWSUAKSA-N	541.025	3.776	0	40	KHAB	
CCOC(=O)c1cc(NC(=O)COC(=O)[C@@H](CCSC)NC(=O)c2ccccc2Cl)cc(C(=O)OCC)c1	103007571	QYZVZKNFSSTOER-OAQYLSRUSA-N	565.044	3.727	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccco3)ccc2N2CCOCC2)cc1	103011906	YBBANZROUGQXIC-AREMUKBSSA-N	604.685	3.905	0	40	KHAB	
C[C@@H]([C@@H]1C[C@@H]2CC[C@@H]1C2)n1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1-c1ccco1	103059586	QJZKRFKDSWQKII-MKSNKDDYSA-N	501.634	3.914	0	40	KHAB	
COc1cc2c(c3oc(=O)c(CC(=O)N4C[C@@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(C)c13)CCC(C)(C)O2	103509811	BQHRRUPBEYDLOR-ROUUACIJSA-N	504.583	3.564	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1	109406591	SSWLAUYNNXIPDL-ZUCAMLDZSA-N	594.686	3.536	0	40	KHAB	
CC[C@H](SC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	113481025	QEMKDNUFNSFHHO-DXIQSLLYSA-N	537.711	3.501	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222623304	IZAMELUCZCGTEG-OAQYLSRUSA-N	542.471	3.686	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	222791109	BEMNHZYYLTUTJX-HXUWFJFHSA-N	527.618	3.501	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@@H](C)C(=O)NCc2ccccc2OC)cc1	222966568	QVHLGSQRPLJLMB-QFIPXVFZSA-N	579.719	3.811	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223378358	TWKKMIGZNWJKNM-AREMUKBSSA-N	558.100	3.891	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223435041	OONXXQFKQRBTHF-LJQANCHMSA-N	549.999	3.687	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1	223528940	UNUBHNNRQBSENG-LJAQVGFWSA-N	552.071	3.946	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223747399	BZFRTYJSRMIAIF-MHZLTWQESA-N	567.708	3.636	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224003811	BESCIMQONLQJPT-QFIPXVFZSA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	224025269	HORFOMGYKCNXMG-OAQYLSRUSA-N	539.654	3.807	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	224047561	JPCXALMSLFHEIB-VWLOTQADSA-N	517.692	3.618	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224310715	BFNIKAHACZPTCJ-SFHVURJKSA-N	527.609	3.840	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224350096	BQKWXSDWSIWZSI-HSZRJFAPSA-N	564.104	3.743	0	40	KHAB	
COc1cccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)c1	224512626	SXFDVYVCOIUUTO-DEOSSOPVSA-N	517.003	3.809	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	224521232	FOJAUZOVAVYRKM-HHHXNRCGSA-N	553.681	3.843	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCCC3)c2)c2ccc(F)cc2)cc1	224606769	KTXGTTWJCSCSAZ-UHFFFAOYSA-N	511.619	3.942	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224679424	RKEUHILLFVYYCO-HSZRJFAPSA-N	524.083	3.694	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	224752580	ANEUIXHSWYWCQP-SFHVURJKSA-N	594.528	3.810	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224889232	RQQWGDCAQPCFBB-HSZRJFAPSA-N	568.534	3.803	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225181704	FQOQQFGRNZDUAC-QGZVFWFLSA-N	542.471	3.688	0	40	KHAB	
O=C(O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(F)cc3)c3sc(=O)[nH]c3S[C@@H]12	247374201	HUQSDAGSVNPKPE-UZSJBGNBSA-N	516.616	3.694	0	40	KHAB	
CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260797397	PKUASRUNWZKHRH-XMMPIXPASA-N	501.693	3.780	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1	260874375	LUJPCYCTYVOWMK-HHHXNRCGSA-N	579.719	3.697	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1	260884168	PDGLQYFGXDKKOD-OAQYLSRUSA-N	541.645	3.972	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	260973311	MTXVYQJOVKKZHQ-SBUREZEXSA-N	542.073	3.976	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Cl)c1OCc1ccc(I)cc1	408548618	JUOPGOIWRBUMRL-RQZCQDPDSA-N	570.767	3.988	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc(C(=O)OC)c1	408602787	ASXQLBABJSIINY-UHFFFAOYSA-N	561.012	3.751	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl	408626783	WZJJOIYPHDQWPQ-OAHLLOKOSA-N	519.973	3.773	0	40	KHAB	
CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)cc1	408656278	NBLWIHQQYGFPDV-QGZVFWFLSA-N	517.376	3.777	0	40	KHAB	
O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408714106	IUKXGDWZTGGHNW-LJQANCHMSA-N	554.496	3.608	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408837397	DSRUWZSVUQTYCW-MUMAZLPKSA-N	508.905	3.700	0	40	KHAB	
NC(=O)c1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	409011903	PAHATIKMJDREKR-UHFFFAOYSA-N	506.411	3.964	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(I)c1OC(C)C	409104618	GBOJSBWLUMKSNY-VCHYOVAHSA-N	549.365	3.927	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409108506	WIJXJLFCDUQNAB-AQIZGWBQSA-N	630.561	3.901	0	40	KHAB	
COc1ccc(Cl)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Br)cc43)c(=O)n21	409118584	RLJXMAMVTTUMHL-MRJHHRETSA-N	602.894	3.934	0	40	KHAB	
COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1	409329379	FDAKUTPFZKVFKJ-YVLHZVERSA-N	552.346	3.518	0	40	KHAB	
COc1ccc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)cc1OCCn1ccnc1C	585272409	MXXWAROCRACKRA-AREMUKBSSA-N	502.011	3.575	0	40	KHAB	
Cc1ccc(S(=O)(=O)CCNC(=O)c2cccc3c2CN(Cc2ccccc2)CC(=O)NCCCCCO3)cc1	643572768	HSXUBNUMHHPNCE-UHFFFAOYSA-N	563.720	3.880	0	40	KHAB	
CCc1ccccc1NC(=O)CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3	2037879476	YPOANUGBFLOGJD-GNSPLJBXSA-N	572.750	3.869	0	40	KHAB	
COc1ccc(-n2c(S[C@@H](C)C(=O)N3CCOCC3)nc3sc4c(c3c2=O)C[C@H](C(C)C)OC4)cc1	1308163	MTFUZGSDBGEXTF-OXJNMPFZSA-N	529.684	3.893	0	40	KHAB	
COc1cc2c(=O)c(C(=O)c3ccccc3)cn(CC(=O)Nc3ccc4c(c3)OCCO4)c2cc1OC	2690649	OVAIRWFSENMNCY-UHFFFAOYSA-N	500.507	3.660	0	40	KHAB	
O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1	4791719	GNMKUVKRZNAQNB-UHFFFAOYSA-N	554.363	3.762	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1	6600956	VWSIQJUJNDMZNH-QHCPKHFHSA-N	521.643	3.978	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1	6601447	SESJMPABJUTSRJ-QPPBQGQZSA-N	551.669	3.523	0	40	KHAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1	6822180	OKAOZPFNDVVVNH-XMMPIXPASA-N	529.622	3.797	0	40	KHAB	
COc1ccc(C(=O)NC[C@H](C)NC(=O)c2ccc(OC)c(Br)c2)cc1Br	8398963	DGYYINKJKWRQBG-NSHDSACASA-N	500.187	3.777	0	40	KHAB	
CC[C@H](c1nnnn1CCOC)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)c(C)cc2[nH]c1=O	13064758	KGRSMFABQPOJOO-RUZDIDTESA-N	534.661	3.991	0	40	KHAB	
COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc(OC)cc4)CC(=O)N32)cc1	16042745	NJHDHANONSKYPH-LEAFIULHSA-N	509.562	3.848	0	40	KHAB	biogenic
Cc1ccc(C)c(N2CCN([C@@H](c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3C3CCCC3)CC2)c1	20080927	OKMOTSOJARKCIM-MHZLTWQESA-N	527.629	3.887	0	40	KHAB	
Cc1ccccc1OCC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)CC1	35535458	WJLNQMCLNHXMLV-UHFFFAOYSA-N	510.019	3.503	0	40	KHAB	
CCOc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)cc1	38828117	MDJAVICTKQQWIR-JOCHJYFZSA-N	501.587	3.692	0	40	KHAB	
COc1ccc(C)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[nH]c(=O)c21	38828171	IQZQEHPQJBFLHW-HXUWFJFHSA-N	501.587	3.611	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1	97961314	VHKGYBWGZXEINX-UHFFFAOYSA-N	532.600	3.724	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(Br)cc3)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	100075197	CFLPFVNAWFQPBT-UHFFFAOYSA-N	606.564	3.794	0	40	KHAB	
CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	100370543	RRJCYXYFFLLAMJ-LADGPHEKSA-N	534.592	3.757	0	40	KHAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(F)ccc21	100876465	ZVRXNZKBNJHWMN-SGEDCAFJSA-N	539.610	3.503	0	40	KHAB	
O=C(c1ccccc1)[C@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@H]2C=Cc3cc(Br)ccc3N21	101092713	RAHSECQGGUPZRL-UTCUMILBSA-N	507.384	3.696	0	40	KHAB	
O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1cccc(Br)c1	101169993	YYWTXARKPVSGJI-RQXXJAGISA-N	531.204	3.643	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C(=O)Nc3cccc(I)c3)C(C)C)CC2)cc1	102395282	GULMGMNPPLTARP-JOCHJYFZSA-N	583.492	3.780	0	40	KHAB	
CCc1ccc(NC(=O)c2ccccc2NCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1	103006873	ILRCKABPFSQXPL-UHFFFAOYSA-N	536.654	3.881	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	105816138	JQQAAOHGGITWQV-ZSJKCPIUSA-N	582.675	3.620	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	111461280	SESRTJLAQJGUED-WRFQGRBFSA-N	612.296	3.934	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222676040	XRVMSUQJJNEWND-MRXNPFEDSA-N	500.448	3.557	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	222877505	TUPFJBORKGEIFN-QFIPXVFZSA-N	507.656	3.650	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223027566	DUTNTUAGFNUJLQ-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223331833	AUPFCUIPRKCVDM-OAQYLSRUSA-N	554.109	3.845	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223750484	BZOSZYFYMXTRTH-NDEPHWFRSA-N	551.709	3.854	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)s1	223909783	IQDCYQRWQLBZCH-UHFFFAOYSA-N	546.574	3.656	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223994966	HQZQQOSRAVKUFR-SANMLTNESA-N	525.646	3.758	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	224061732	UPRLUWZNGGVXNQ-QHCPKHFHSA-N	567.708	3.803	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224063773	ZRBBHDNBVWPVOR-MRXNPFEDSA-N	542.471	3.686	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	224308903	SMBCQZRZPHQLDR-FQEVSTJZSA-N	513.635	3.789	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2)cc1	224362540	CQGCHLLABBSHJK-UHFFFAOYSA-N	571.721	3.560	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224619082	VXNYTVWWKNUEIT-RUZDIDTESA-N	513.704	3.978	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O	224938382	LFWBXHBWPTXTAZ-SANMLTNESA-N	525.646	3.756	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	225518119	NTTOABZVUOHMBA-HHHXNRCGSA-N	521.683	3.927	0	40	KHAB	
CCOC(=O)Cc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	226012551	ZULDFTFIUCGSIW-UHFFFAOYSA-N	542.610	3.652	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)c1	260751035	PKGXTMNGXACUJS-OAQYLSRUSA-N	541.645	3.972	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260868237	DBJCVYBWGFEVPN-JOCHJYFZSA-N	547.718	3.830	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	260952229	JZFBNGUBQASPLX-OALUTQOASA-N	538.508	3.856	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408595205	UHIWBWXOYKWVNG-UHFFFAOYSA-N	562.019	3.732	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Br)cc1	408629694	GHVGCUNKNNJUPI-UHFFFAOYSA-N	520.371	3.583	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(OC)c(OC)c2)C2CCCCC2)cc1	408637298	ZSEUHOLBTSOFCH-UHFFFAOYSA-N	504.649	3.785	0	40	KHAB	
CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(I)cc1OC	409038495	PFHBMXMXCVCRST-WVWKGNOCSA-N	604.466	3.810	0	40	KHAB	
O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)NC[C@@H]1CCCO1	409080567	FGYYCVZVTBPGBW-SFHVURJKSA-N	501.830	3.589	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)ccc1OCC(=O)O	409344420	JEEIFMOFHCQLNR-VCHYOVAHSA-N	535.372	3.986	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1OCC	409361498	SEXUHVRYISALPD-JMIUGGIZSA-N	520.510	3.980	0	40	KHAB	
O=C1NC2(CCOc3cc(-c4ccccc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1ccccc1F)CC2	1548889067	FYGXREGSFRIGBO-VPUSJEBWSA-N	579.694	3.550	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@H]1c1cccs1	1777288	XFCHWTLWDHREID-CVGPFBNFSA-N	534.615	3.906	0	40	KHAB	
C[C@@H](CCc1ccccc1)NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	4647201	AAJQWOBAGXHDQL-IBGZPJMESA-N	524.595	3.553	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(OC)c2)cc1	7058981	NMMCRRMCWDKJOO-QHCPKHFHSA-N	537.642	3.678	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2c1CCN(C)C2	9391449	PZPQMFQXLJSYDQ-IRXDYDNUSA-N	519.689	3.832	0	40	KHAB	
Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	15959788	RBSVJJVZWFLJPK-MVPDCNEZSA-N	515.997	3.560	0	40	KHAB	biogenic
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2Br)cc1OC	20005369	PUFZWASDUSDAFY-FQEVSTJZSA-N	519.417	3.995	0	40	KHAB	
COC(=O)c1cc2cc(NC(=O)C3CCN(S(=O)(=O)c4cc(F)ccc4OC)CC3)ccc2s1	20017660	HLYXKMAWIHPXGV-UHFFFAOYSA-N	506.577	3.875	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3-n3ccnc3C)Oc3ccccc32)cc1	20460048	XFMNEBPJUXBFKM-SANMLTNESA-N	502.596	3.762	0	40	KHAB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	32999540	DKOQARQPQRHVMR-UHFFFAOYSA-N	521.039	3.574	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCCC1)c1cccc(OC)c1OC	38145157	XPLLPOFURNSWOF-HSZRJFAPSA-N	567.668	3.687	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)CC1	44848552	RRVDEZZBAMNJHD-HSZRJFAPSA-N	504.096	3.972	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)N(C)C2CCCCC2)cc1	57595001	NUWONRKGNYGUCM-AREMUKBSSA-N	518.618	3.943	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)C2)cc1	100094734	MDYQMOZHTHSFMW-HXUWFJFHSA-N	543.667	3.844	0	40	KHAB	
O=C(Cc1cccs1)N1CCc2nc3cc([C@@H]4CCCN(C(=O)Cc5cccs5)C4)nn3c(O)c2C1	100493003	NXIQNSYAWITKHW-QGZVFWFLSA-N	521.668	3.634	0	40	KHAB	
Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)s3)c(N)n2)cc1F	102304445	SBRBRBGNEJIJAJ-UHFFFAOYSA-N	517.427	3.894	0	40	KHAB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](CC(=O)O)C[C@@]5(O)[C@@H]4CC[C@@H]3C2)O[C@H](C)[C@H]1O	118918278	KDOFJEYFCOARTO-KJSUHHLASA-N	576.727	3.840	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c(-n3nc4ccccc4n3)c2)cc1	150479622	UVTLYARQFZPLPL-UHFFFAOYSA-N	677.761	3.540	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	222496159	KIJNAOJLOZWZNH-LJQANCHMSA-N	560.072	3.716	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222508559	VQIPLDIJBKNXQF-AREMUKBSSA-N	525.646	3.595	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222963909	KAHRXWYBRXPOFS-GOSISDBHSA-N	524.481	3.549	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223131597	DQFVCUJHGSHIPF-GOSISDBHSA-N	520.866	3.966	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	223163118	VKZQSQSVFNCAOT-OALUTQOASA-N	568.534	3.946	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)NC)c2ccccc2)cc1	223448742	VFJBGTROGOCYIO-SANMLTNESA-N	511.619	3.573	0	40	KHAB	
CCOc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)S(C)(=O)=O)cc1	224337669	YIOLWKVLDNBLHD-UHFFFAOYSA-N	601.747	3.645	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224345917	OUQMPMPTJHYLJL-FQEVSTJZSA-N	500.448	3.557	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224543155	MTCZLGDFBFYQFO-QHCPKHFHSA-N	566.120	3.989	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224716053	VENYJNTWWHOXNK-INIZCTEOSA-N	589.350	3.920	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224751097	JBKXKRXMMTYYPW-OAQYLSRUSA-N	512.047	3.825	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	225066581	TVDPJGXFGASCFW-FQEVSTJZSA-N	508.084	3.872	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225392410	WHPDOUCTPUSKDX-ZWKOTPCHSA-N	554.507	3.556	0	40	KHAB	
CC[C@@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	225832846	RRTIVBIQHGOYMF-HXUWFJFHSA-N	501.070	3.866	0	40	KHAB	
CCOC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1	226073487	VNVPXPCEBSPAJM-UHFFFAOYSA-N	509.422	3.594	0	40	KHAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c2ccccc2O1	226083120	WBMVVECHQKRKTL-QFQXNSOFSA-N	598.519	3.960	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3[C@H]3C=Cc4ccccc4N23)cc1	229963275	ZQYUWZJPEHNUIP-GCFVYEKYSA-N	536.540	3.810	0	40	KHAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CC(=O)Nc6ccccc6)C(=O)[C@@H]54)[C@@H]23)cc1OC	245241403	CXKXDIGSZQWDCA-CJEZSTMJSA-N	577.684	3.566	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260802622	PQBNNNQYCUESFL-OAQYLSRUSA-N	515.676	3.718	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260884730	JMRRCOKIORLASY-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	260905954	PORDDPZRIJSYTN-YADHBBJMSA-N	517.692	3.964	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	261098196	VKZQSQSVFNCAOT-RTBURBONSA-N	568.534	3.946	0	40	KHAB	
C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O	309823043	QBYYWPMYAPYVGF-WJONJSRFSA-N	512.559	3.823	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2ccc(Br)cc2)cc1	408609679	PQVLCIQMTNAHDG-UHFFFAOYSA-N	543.443	3.782	0	40	KHAB	
COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)c(OC)c1	408661040	OARRCUWIRYBCGG-HNNXBMFYSA-N	505.365	3.618	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)CC1	408700345	DMEREPYMFVDNBO-UHFFFAOYSA-N	534.631	3.662	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1C(=O)N1CCC(C)CC1	408706108	VJPOUGNXTJIHAV-UHFFFAOYSA-N	511.600	3.891	0	40	KHAB	
COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1	408965913	JVMCOJGGDGVJRX-MTJSOVHGSA-N	519.485	3.643	0	40	KHAB	
CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CN3CCN(C(C)C)CC3)Cc3ccccc31)N2Cc1nccs1	643578220	RIXHTXOUBRJJCH-SXOMAYOGSA-N	552.789	3.678	0	40	KHAB	
CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)CCn2nnc3ccccc32)Cc2ccccc21	643581611	XYIYQRJOQXWSFI-UHFFFAOYSA-N	525.657	3.894	0	40	KHAB	
COc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@@]3(C)C(N)=O)cc1C	669679118	DUCNNEYLFOQFSW-SSEXGKCCSA-N	558.614	3.675	0	40	KHAB	
Cc1ccc(CSc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2cccc3ccccc23)cc1	850070	OCKJPVIPBUZTDS-HXUWFJFHSA-N	502.596	3.617	0	40	KHAB	
Cc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1	1382509	DZIAWTBOPZKXJL-SANMLTNESA-N	513.577	3.823	0	40	KHAB	
COC(=O)[C@@H](C)Sc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4	1812478	AZIFRKXHAIJRRW-DYVFJYSZSA-N	514.629	3.854	0	40	KHAB	
O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCC(=O)c1ccc(Br)s1	2640774	BKBUSXWHUKPAIR-UHFFFAOYSA-N	500.314	3.624	0	40	KHAB	
CC(=O)OC[C@H]1O[C@@H](SC2=N/C(=C\c3ccccc3Cl)C(=O)N2c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8417236	HDGBXANHZLEJQJ-MVKKBPJBSA-N	645.086	3.900	0	40	KHAB	
CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccc(Cl)cc2s1	12140933	XABZJIBXQHYQEB-UHFFFAOYSA-N	523.080	3.569	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)C2)cc1	12714504	LDZQKPGAKFQSGQ-NRFANRHFSA-N	519.689	3.599	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1OC	17376751	VQBXKGHHTZMXLH-HFZDXXHNSA-N	537.638	3.565	0	40	KHAB	
O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCCO2	20562003	IPGXSGCBKQDEKA-UHFFFAOYSA-N	509.565	3.737	0	40	KHAB	
O=C(C[C@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O)NCc1ccc(F)cc1	20643239	YAYXERTUUHSECH-JOCHJYFZSA-N	521.618	3.673	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	22872896	XYJIJTJDCSFARP-SSEXGKCCSA-N	549.679	3.966	0	40	KHAB	
Cc1cc(N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)ccc1Br	44874105	HKGPIJZSHSWOHX-UHFFFAOYSA-N	508.482	3.826	0	40	KHAB	
COc1ccc2c(c1)[C@H]1CN(C(=O)CN3CCc4ccccc4[C@@H]3CN3C(=O)c4ccccc4C3=O)CC[C@H]1N2	70672916	RQHUJPUEXQLHJP-CMYDWJSCSA-N	536.632	3.701	0	40	KHAB	
CCCCCCNC(=O)CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	96221312	NOGRSTYRKIVUNL-QFIPXVFZSA-N	525.646	3.971	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OS(=O)(=O)c4ccccc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	100270600	QBXFFUKWNVBZIL-FHMSYZJOSA-N	620.705	3.583	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)c1	103139534	JOOJCZWILKLZFQ-SSOJOUAXSA-N	533.050	3.994	0	40	KHAB	
Cc1ccc(C(OC[C@H]2O[C@@H](n3cc(Br)c(=O)[nH]c3=O)[C@H](O)[C@@H]2O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1	108447322	SKUBMCFJEDLPSK-LTGLEFCMSA-N	607.501	3.852	0	40	KHAB	biogenic
COc1ccccc1CCNC(=O)CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	108448602	KCEWCFRXWDQOBL-DEOSSOPVSA-N	575.662	3.642	0	40	KHAB	biogenic
CC(C)(C)OC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)OC(C)(C)C)(COCCC(=O)NCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1	200094481	NEGMHOPQXWCPBK-UHFFFAOYSA-N	940.146	3.965	0	40	KHAB	
COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1	222537644	MAAZLJXVQAFWMU-NDEPHWFRSA-N	589.714	3.929	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222582773	HYSYYFQRPICBAS-QHCPKHFHSA-N	522.067	3.641	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222702938	TVCRVQTVQGXNLX-ZDUSSCGKSA-N	536.865	3.585	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1	222786594	OWIWSQUVCFXKMA-IBGZPJMESA-N	560.072	3.716	0	40	KHAB	
COCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223442136	ISFSONJMTJYNLO-NDEPHWFRSA-N	555.672	3.510	0	40	KHAB	
CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	223516828	CPWBAXZTHNJOAR-NDEPHWFRSA-N	537.682	3.832	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	223882994	JDYGQYJKDMSJME-FQEVSTJZSA-N	521.655	3.714	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	224032739	OIABYZOOCKEBOX-HXUWFJFHSA-N	557.644	3.592	0	40	KHAB	
Cc1ccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224203328	XZMLHGHRHOACOI-NRFANRHFSA-N	505.656	3.870	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224374575	NUHHSKBISKYHPL-KRWDZBQOSA-N	561.507	3.935	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	224636849	DDICJKWJNQIPSP-NRFANRHFSA-N	511.619	3.965	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225146457	ZJAKVFALEZVQMJ-SFHVURJKSA-N	532.062	3.741	0	40	KHAB	
Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)ccc1NS(C)(=O)=O	225450310	UHUSITUERVTHKZ-IEXUWNMDSA-N	511.673	3.919	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225460155	YRWRBUBUMFHNKZ-INIZCTEOSA-N	574.925	3.821	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	225579607	MEGCEWCTIITFJS-UHFFFAOYSA-N	525.593	3.780	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	260940522	IQGCVKCVLDKQJY-QPPBQGQZSA-N	517.692	3.800	0	40	KHAB	
COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1OC	408526710	BWCBILNXVVGIJH-UHFFFAOYSA-N	510.612	3.583	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3ccc(C)c(C)c3)n(NC(=O)C(=O)Nc3ccc4c(c3)OCO4)c12	408601109	ABGUBPWPOUKCMN-UHFFFAOYSA-N	500.511	3.957	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(Cl)c1	408619495	ICHWQDFMWQFUPJ-UHFFFAOYSA-N	563.028	3.982	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)CC1=O	408642975	QGQVJQUZGNWMLP-FVTXKPAASA-N	532.980	3.865	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccc2c(c1)OCCO2	408702412	FRKQAPJLWSCEKI-UHFFFAOYSA-N	566.057	3.707	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408826026	CDBDACYYXWTWFU-XJAMQDAASA-N	607.468	3.586	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408941979	KWHSYUSLMWULFP-BFHGZXLWSA-N	579.856	3.547	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409031155	GMWFEUUGYMBOIS-CCLVUABDSA-N	660.701	3.795	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Br)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034664	NPWPFRIBUMYJGD-GLSAMTQTSA-N	615.502	3.511	0	40	KHAB	
COC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Br	409065102	GDNBHOGAUMXHJI-LZYBPNLTSA-N	542.155	3.995	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@H]1c1cccs1	409272327	GEGRUSWTZAZZKP-KZFLWGQDSA-N	524.649	3.702	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C1=O)Nc1ccc(F)cc1	409375416	KLUPRNXUOWADQA-NDENLUEZSA-N	578.416	3.501	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(OC)c(OCC(=O)O)cc3Br)C2=O)o1	409387134	UBOYMBKZMGQNEI-OMCISZLKSA-N	526.317	3.537	0	40	KHAB	
COc1ccc([C@@H](CC(N)=O)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)cc1COc1ccc(NC(C)=O)cc1	524729693	FFYLTHWDGRLFPC-HXVQJGFHSA-N	654.720	3.680	0	40	KHAB	biogenic
COc1cc(NC(=O)C[C@@H](c2ccc(OC)c(OC)c2OC)c2c(O)cc(C)oc2=O)cc(OC)c1OC	524732026	UJKDETNHNLUWCW-KRWDZBQOSA-N	529.542	3.866	0	40	KHAB	biogenic
CC(C)CCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCC(=O)NC(C)(C)C)nnc12	575615453	IHIOQXFJXOFQOH-UHFFFAOYSA-N	512.680	3.770	0	40	KHAB	
CCc1nccn1CCCOc1cccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(F)cc3)C2)c1	585279637	DVKPRFQTWLWIKK-LJAQVGFWSA-N	524.637	3.528	0	40	KHAB	
COc1ccc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)cc1OCCCn1cc(C)cn1	585281371	ZGRHDFYDILRLTE-MHZLTWQESA-N	516.038	3.965	0	40	KHAB	
CC(=O)N1CCCCCCCN(C(=O)c2c(C)cc(C)n(C)c2=O)Cc2ccc(CN3CCOCC3)cc21	643559943	VOFKEXOSERVQNG-UHFFFAOYSA-N	522.690	3.794	0	40	KHAB	
Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1	924858	WOYSELSXLJEEOP-UHFFFAOYSA-N	520.563	3.728	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1	929927	YPHUUMVQOKUESP-UHFFFAOYSA-N	515.661	3.879	0	40	KHAB	
COc1cc(S(=O)(=O)N(Cc2ccc(Br)cc2)C2CCCCC2)ccc1-n1cnnn1	934170	BPSALTVVIZGNBT-UHFFFAOYSA-N	506.426	3.957	0	40	KHAB	
O=C(NC1CCCC1)[C@@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	1372639	LTYNTTZPHWNLCL-MUUNZHRXSA-N	511.582	3.989	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccccc1OC	2120083	RHVWNFVCPCWEGX-LWUPDDLQSA-N	544.585	3.765	0	40	KHAB	
C=CS(=O)(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)c(OC)c1	3142261	HSHHAYSDZXGGNJ-HNNXBMFYSA-N	512.824	3.618	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)Cn2nnc3sc(-c4ccccc4)cc3c2=O)c(C(=O)OCC)c1C	6166742	ALYCBMPSPOYMIS-UHFFFAOYSA-N	526.596	3.882	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3cccs3)C[C@@H]3CCCO3)cc2c1	6282699	DLMWVBYPDWQXJU-STWLZBDKSA-N	536.658	3.534	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	8400225	JDCHOLOMJOZNGV-QPJBPQEWSA-N	618.664	3.871	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	8424321	OLXZEAZGVOQUOE-NWKGEQBZSA-N	603.491	3.595	0	40	KHAB	
CCCCNc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)s1	8828845	DKMVGJQZEYWODS-UHFFFAOYSA-N	505.691	3.529	0	40	KHAB	aggregator
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc2c1CC[C@H](C)C2	11852967	YFKJIDNSZOQGMN-KRWDZBQOSA-N	563.698	3.765	0	40	KHAB	
C[C@@H](NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)C12CC3CC(CC(C3)C1)C2	12528965	GGZKSLMRYABMSX-XWFTZUCLSA-N	507.608	3.942	0	40	KHAB	
CCCNC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	19856224	TZHBAURMWSNRKQ-UHFFFAOYSA-N	525.627	3.986	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@@H](c3cc4cc(C)cc(C)c4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1	19941651	RTGSVFWRCXNACI-CUBQBAPOSA-N	527.673	3.839	0	40	KHAB	
Cc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)S(C)(=O)=O	20060663	NZGIDNBIUDDPFV-UHFFFAOYSA-N	508.021	3.854	0	40	KHAB	
O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)Nc1ccc(Br)cc1	32640199	WLVGSXGHTIPVHE-IAGOWNOFSA-N	514.854	3.816	0	40	KHAB	
Cc1cccc(Cl)c1NC(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21	72332075	QNFMXNOPIJOIGU-UHFFFAOYSA-N	508.962	3.569	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(CCc1ccc(OC)c(OC)c1)C(=O)Cn1nnc2ccccc21	100355489	BQNUSJWFCRGGJJ-MUUNZHRXSA-N	544.656	3.961	0	40	KHAB	
CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C[C@@H]1CCCO1	100370915	RETGPZFQOQDLKM-LADGPHEKSA-N	536.608	3.852	0	40	KHAB	
C[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1	100380654	NNPIPOHDQNEIQO-CJFMBICVSA-N	545.683	3.966	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Br)cc1)[C@@H]1C=Cc3ccccc3N1[C@H]2C(=O)n1nnc2ccccc21	100844435	GTHPUBGMNHZGTL-NEWJYFPISA-N	540.377	3.924	0	40	KHAB	
COC(=O)Cn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2cc(C(=O)OC)ccc21	100876222	MYGIDYDQEIOFFU-RQZHXJHFSA-N	553.618	3.513	0	40	KHAB	
COC(=O)C1=c2s/c(=C\c3ccccc3OC)c(=O)n2C(N)=C(c2nc3ccccc3s2)[C@@H]1c1ccccc1OC	102785843	CEXDWGFJTPHMSR-ZBDCHNAPSA-N	583.691	3.771	0	40	KHAB	
C[C@@H]([C@@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	102971776	XIVGYVMRZLEKOR-UTBUEMAESA-N	536.695	3.731	0	40	KHAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1	109151680	SWQNMTSSUPBBBM-ACCUITESSA-N	567.668	3.941	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	111470524	GJSDPHMFYHUXTP-JAORQVBISA-N	531.403	3.709	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C)ccc3C)S(=O)(=O)N(C)C)cc2)c(C)c1	113490367	UMZZXZAIVUQCNP-UHFFFAOYSA-N	544.699	3.973	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@H]1c1ccccc1	208362768	BPHLSHKPKLNCGG-ZMIGGIFCSA-N	528.586	3.845	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)n1	215996221	ARZGVVFNJAPXRO-UHFFFAOYSA-N	545.687	3.696	0	40	KHAB	
COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1	217490581	PJNNZBYYGYGOFH-UHFFFAOYSA-N	514.600	3.586	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	222455924	SCLMZMAFJRNMAD-QFIPXVFZSA-N	553.681	3.679	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	222750464	IXBXEJSGRAZQSQ-AWEZNQCLSA-N	520.866	3.885	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccc(Cl)cc2)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	222778959	QIWPCJXHAIRKKK-QHCPKHFHSA-N	630.163	3.525	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccc(C)cc1	222789041	NQMMXHUIAKYRJE-QFIPXVFZSA-N	537.682	3.925	0	40	KHAB	
O=C(NCc1ccco1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223151916	FEBSXUGONBARLQ-WJOKGBTCSA-N	635.714	3.775	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223422950	YKPWWXKDRIZXPY-NRFANRHFSA-N	542.073	3.976	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1	223509054	YUFNANQEXCTKII-QFIPXVFZSA-N	523.655	3.834	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223753662	KULHGPYRHPZDSJ-RLWLMLJZSA-N	565.667	3.915	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223763903	STBONFOOLPWXNW-LJAQVGFWSA-N	580.751	3.701	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223960912	RSQBTZMXIKXBQQ-QGZVFWFLSA-N	572.511	3.864	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224892768	MSVOTURZQPPONC-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225015338	NLEQURIEXHUYDA-XMMPIXPASA-N	545.702	3.726	0	40	KHAB	
COc1ccc([C@@H]2c3sc(=S)n(C)c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@@H]54)[C@H]23)cc1	245238283	IQSDPJSZTKVEHJ-GDAHHVIVSA-N	516.666	3.773	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260750944	AUJUULTVLDSUSC-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260945854	QMKKLYPMICHRTG-OAQYLSRUSA-N	535.682	3.960	0	40	KHAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc(C(=O)OC)c1	408584324	ODAUIECDJIPBQH-UHFFFAOYSA-N	526.567	3.695	0	40	KHAB	
Cc1c(NC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)c(=O)n(-c2ccccc2)n1C	408674142	XQYSBEVKJOGABU-QOCQRNGDSA-N	597.469	3.822	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1	408688360	QQQCVDTXTMQSAO-ZRZAMGCNSA-N	504.539	3.751	0	40	KHAB	
O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1	408695786	ZJKKEPLVUFPMIY-UHFFFAOYSA-N	523.630	3.979	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@@H]1c1ccc(F)cc1	408863041	ONKFSOBMCYOQBQ-SPQRHKFCSA-N	507.406	3.761	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C3\C(=O)Nc4ccc(C)cc43)c2=O)=N1	409110160	SSYYARISTCKSNM-HHUUSFLGSA-N	596.503	3.980	0	40	KHAB	
Cc1ccc(Cl)c(OCC2(O)CCN(Cc3ccc(OCCN4C(=O)NC(C)(C)C4=O)cc3)CC2)c1	585281260	XTKOKCFJKXPAST-UHFFFAOYSA-N	516.038	3.764	0	40	KHAB	
Cc1nc(CCC(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cc([C@H]2CCCN2S(C)(=O)=O)n1	643559309	DPVJEFVKTRAFFZ-MUUNZHRXSA-N	611.809	3.735	0	40	KHAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(Cl)cc2)CCC(=O)NC2(CCCCC2)C(=O)N1	643571790	JEYQJAWDEUWJCI-UIOOFZCWSA-N	613.155	3.766	0	40	KHAB	
COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCCCN3CCN(C)CC3)ccc2c1	1547201087	VSJSYEQNUROBQC-UHFFFAOYSA-N	503.599	3.819	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC	1409505	LPNCWRLUEWRHPM-QARYAGPDSA-N	530.650	3.602	0	40	KHAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2c1CCN(C(C)=O)C2	3007243	COIIFIIPYCFDDD-UHFFFAOYSA-N	533.672	3.645	0	40	KHAB	
COc1ccccc1CNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1ccc(F)cc1	3347016	HVLZGTDCWIAYQK-UHFFFAOYSA-N	555.657	3.741	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc(Cl)cc3)[C@@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1	6281283	MVXCWACPFCJYDC-JOCHJYFZSA-N	507.982	3.979	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3c3cccnc3)cc2)cc1	6348612	BIRTZACVOCGPHK-XMMPIXPASA-N	528.656	3.500	0	40	KHAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCc1ccccc1)c1ccc(C)o1	6860644	FSHAGKIDHMIPNQ-QHCPKHFHSA-N	517.611	3.993	0	40	KHAB	
CCOC(=O)c1ccc(-n2nnnc2C2(Nc3c(C)n(C)n(-c4ccccc4)c3=O)CCCCC2)cc1	9425546	KEJRQZCWGGOEMW-UHFFFAOYSA-N	501.591	3.908	0	40	KHAB	
COc1ccc(/C=C2\SC(=O)N(CCNC(=O)CCCOc3ccc(C(C)=O)cc3)C2=O)cc1OC	12484714	VUEBTSLOKDIIEM-KQWNVCNZSA-N	512.584	3.918	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(Br)cc2)c1	12621828	MFXYKRSFBMLOJU-UHFFFAOYSA-N	503.802	3.929	0	40	KHAB	
O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	13098229	JGYPWFISXIHIGN-DUXPYHPUSA-N	503.429	3.763	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1	22232751	ATEWIAIHAQLQNA-UHFFFAOYSA-N	515.582	3.659	0	40	KHAB	
COc1cc(C(=O)Nc2ccc(C(N)=O)cc2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC	22254093	LLIJQDKHHVLZGH-UHFFFAOYSA-N	517.991	3.675	0	40	KHAB	
C[C@H]1Cc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2N1S(=O)(=O)c1ccccc1	25767352	DEWWOPSKGODDAU-FQEVSTJZSA-N	519.623	3.513	0	40	KHAB	
O=C(C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1)N1CCN(Cc2ccccc2)CC1	26109215	PQPCGDNSHVFRON-UHFFFAOYSA-N	510.487	3.880	0	40	KHAB	
COc1cc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)ccc1O	38145163	SIZHAJYUPLZTKF-HSZRJFAPSA-N	537.642	3.684	0	40	KHAB	
CCn1cc(C(=O)N2CC=C(c3ccccc3)CC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338371	NLSMALVSKGBBMV-UHFFFAOYSA-N	533.698	3.960	0	40	KHAB	
COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)c(O)c3)[C@H](c3ccccc3)c3c(nc4n(c3=O)CCC4)[C@@]21O	95910514	AUJMBFPBXOTPLC-JZRGNDHQSA-N	540.572	3.590	0	40	KHAB	biogenic,in-vitro
CC(C)C[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12	98006373	MQORFJWRNILJKM-ZCZAQENUSA-N	548.643	3.642	0	40	KHAB	
CN(c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1)S(C)(=O)=O	100096904	BKBPPCITBRSCEP-INIZCTEOSA-N	534.487	3.570	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(=O)(=O)N3CCCC3)cc2)o1	100285751	JFHFQCRJPPQLBJ-LJAQVGFWSA-N	590.706	3.951	0	40	KHAB	
COC(=O)CC1=NN(c2ccccc2)C(=O)[C@@H]1[C@@H](C1=C(O)N(c2ccccc2)N[C@H]1CC(=O)OC)c1ccc(C(=O)O)cc1	100430473	MUUZZUBBESQRKW-LCRMXPIESA-N	598.612	3.777	0	40	KHAB	
O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)Nc1cc(Cl)cc(Cl)c1	101354047	DHKNTZDIWWGDDP-UHFFFAOYSA-N	529.380	3.914	0	40	KHAB	
Cc1cc(C)c2c(c1)[C@@]1(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2	101387451	ZWVPDEQZRALXNA-VVPNKDTJSA-N	548.599	3.724	0	40	KHAB	
COc1ccc([C@H](C(=O)Nc2ccc3c(c2)OCO3)N(Cc2cccnc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1OC	103550072	RDYYEWTUEFUAQI-SSEXGKCCSA-N	608.607	3.766	0	40	KHAB	
COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(OC)c(COc4ccccc4C)c3)c(=O)n12	105263032	JWEQRJSCTFBRSI-WCLUTJRHSA-N	556.640	3.755	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccccc1	105500567	WISCOHIWMUVZSP-WSDUQJHMSA-N	533.831	3.920	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1	112253306	UYCNYGFJIBSEHP-UHFFFAOYSA-N	560.470	3.968	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222746443	XYYWOLKDKUEKMS-MRXNPFEDSA-N	500.448	3.540	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NCc2ccc(Cl)cc2)cc1	222937256	OYNJNUKGZZZSJC-NRFANRHFSA-N	558.100	3.844	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	223135066	GBHSHRLDFJWCEW-JOCHJYFZSA-N	508.084	3.957	0	40	KHAB	
S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Br)c2)N1CCN1CCOCC1	223152240	SFRDXHQJHDLSIE-DHIUTWEWSA-N	512.477	3.940	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H](Cc2ccccc2)C(=O)NCCCO)cc1	223238032	FHXRWDCXXZKQJT-WJOKGBTCSA-N	607.773	3.551	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223669071	QJXPVNYUHYKPFR-VWLOTQADSA-N	547.718	3.972	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	223765538	XXDQFHXIEYTNKS-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224005895	BJWPJEWWTIZPGC-JOCHJYFZSA-N	554.109	3.847	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224057959	SSHGNWIKEPIQSU-SFHVURJKSA-N	552.093	3.599	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCCC2)c1	224725522	SGJPPJUMALXIJZ-NRFANRHFSA-N	532.682	3.613	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	225417945	MSGJHXLXXDSJHS-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-n2cnnc2)c1C	225681948	NMRZIWQTQLGVQI-JWQCQUIFSA-N	500.632	3.713	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	260886853	PPSKFDWIWSKVTJ-MUUNZHRXSA-N	581.735	3.943	0	40	KHAB	
O=C(OCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1	408530982	TUTWREXZWYKBIP-UHFFFAOYSA-N	505.552	3.782	0	40	KHAB	
O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)N1c2ccccc2S[C@H]2C=CC=C[C@H]21	408542098	HAMJDIMMLHRSEZ-IRLDBZIGSA-N	530.679	3.968	0	40	KHAB	
Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1	408543338	CXKWKTWMEKUDAE-UHFFFAOYSA-N	552.030	3.583	0	40	KHAB	
CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c(C)c2)CC1=O	408674415	ZJYPNGWQQNPMFQ-AATDIKRXSA-N	526.589	3.910	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3OC)cc2)c(OC)c1	408703558	SSIRRQWEXBPVQJ-UHFFFAOYSA-N	575.665	3.550	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408827181	GHHHBYAHTXGQKA-JKALPCAWSA-N	550.942	3.919	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccc(N4CCOCC4)o3)c2=O)=N1	409039811	WVMFYAMVLGPWFC-YHHBSCGTSA-N	616.534	3.779	0	40	KHAB	
CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3)c(I)c2)C1=O	409188757	AFXZLSFKPILQBK-OQLLNIDSSA-N	560.129	3.997	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Br)c1O	409400058	NLOJEORANVYRJK-WDZFZDKYSA-N	544.152	3.788	0	40	KHAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCC[C@H](c2ccccn2)C1	643558042	ARFYWCADUJRGMA-VWLOTQADSA-N	504.675	3.791	0	40	KHAB	
CC(=O)O[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	621841	GCZABPLTDYVJMP-IMBSWCNGSA-N	504.491	3.583	0	40	KHAB	
CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	1774473	FCKZTIJDEVLPKU-FTJBHMTQSA-N	509.562	3.666	0	40	KHAB	biogenic
O=C(O)[C@@H]1Cc2c([nH]c3cc(-c4ccc5c6c([nH]c5c4)[C@H]4CCC(=O)N4[C@@H](C(=O)O)C6)ccc23)[C@H]2CCC(=O)N12	4273442	SLJZXEUQNITRKF-YCAMKHIRSA-N	538.560	3.662	0	40	KHAB	
CC1=NN(C(=O)CSc2nnc(SCC(=O)N3N=C(C)C[C@]3(O)c3ccccc3)s2)[C@@](O)(c2ccccc2)C1	6003912	KXYIQDMDGXBJFM-UIOOFZCWSA-N	582.733	3.629	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)CC)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)cc1	6462247	AAMXPTZCMYIMRA-QHCPKHFHSA-N	567.668	3.687	0	40	KHAB	
COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)cc1OC	8896992	HTCYHMYNPVPGBR-UHFFFAOYSA-N	505.040	3.789	0	40	KHAB	
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	9363937	KUEKRUJFWYNAOV-UHFFFAOYSA-N	500.598	3.865	0	40	KHAB	
CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)o2)cc1	12482227	GZNPESYKCKZWIE-AMGIVPHBSA-N	517.586	3.801	0	40	KHAB	
CCOc1ccc(CN(C[C@@H]2CCCO2)[C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2CCOC)cc1	33936040	YYFHRXQMFLLJFV-IGKIAQTJSA-N	532.645	3.639	0	40	KHAB	
CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O	57640994	HRVFKZRFGRXQNO-UKILVPOCSA-N	506.582	3.995	0	40	KHAB	
O=C(N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O[C@@H]1CC(O)=NC1=O)OCc1ccccc1	64219563	AHQQFRYKXPUWHR-DNQXCXABSA-N	502.523	3.902	0	40	KHAB	
Cc1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1	70687813	ZNGWVDHOGXOCTA-MHZLTWQESA-N	575.710	3.583	0	40	KHAB	biogenic
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1	101110091	RSXWDBTWPRRKSO-ACIRYHQQSA-N	548.599	3.878	0	40	KHAB	
COc1cc(OC)c(NC(=O)[C@H](CC(C)C)NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1Cl	136894044	MECMKPWWZQRFON-QKLQHJQFSA-N	517.026	3.701	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)c(OC)c1	138893377	GGUCLJLGKMUBST-OAHLLOKOSA-N	505.365	3.618	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	222422928	FAUYENFBWNRFJV-CQSZACIVSA-N	520.866	3.885	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222699790	FSKXVIIHIKGLTO-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	222857563	RKHCHAMBPTZQOZ-AREMUKBSSA-N	558.100	3.809	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223494987	VSRHSZQOGVBCGB-KRWDZBQOSA-N	528.046	3.587	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223910145	IVCBYVWPZWKPML-SFHVURJKSA-N	538.508	3.721	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224171776	GTMWDIIWCQYEIO-QHCPKHFHSA-N	503.640	3.766	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	224407480	PNYJTZPJGTVYGY-HXUWFJFHSA-N	500.448	3.703	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225054265	HIDVLSZGQNPUDM-XMMPIXPASA-N	543.686	3.746	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	225159338	AVNWRNPYHRUYQV-FQEVSTJZSA-N	533.666	3.857	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225334807	UGYUPEPTZJKCGH-VWLOTQADSA-N	575.728	3.735	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225408024	ASRUJFHLWHZRQD-HSZRJFAPSA-N	568.534	3.866	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225413819	MZVHYEWDEBBORZ-LEWJYISDSA-N	533.691	3.582	0	40	KHAB	
COc1ccc(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)cc1N1C(=O)CCC1=O	225669171	GTDBIRVKCZRSQW-UHFFFAOYSA-N	503.429	3.867	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NCc1c(OC)cccc1OC)Cc1ccccc1	226066522	LQADREBWFPDUAU-UHFFFAOYSA-N	519.019	3.873	0	40	KHAB	
CC(C)(C)c1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)[nH]n1	257333005	XZQMUMVSMSZGPE-AREMUKBSSA-N	503.043	3.911	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)c1	260723792	HNXKFVKWJPWNMT-JOCHJYFZSA-N	523.655	3.832	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	260880011	BUXQXYIOHNYSRN-YKSBVNFPSA-N	517.692	3.800	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260896543	NGEZBOUKWMUJPN-LJQANCHMSA-N	538.508	3.713	0	40	KHAB	
COc1ccc(C(=O)[C@H](C)OC(=O)[C@@H](CC(N)=O)N2C(=O)[C@@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1	408649447	DMCHCGUTAZESSE-LNWZQUBQSA-N	621.473	3.647	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1ccc(Br)cc1Cl	408669192	NFANBLSJRPRVPK-GFCCVEGCSA-N	573.625	3.540	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)cc3)c(=O)n2[C@H]1c1ccc(F)cc1	408770835	AIRNWDMSGMLRIM-SQWSFHKJSA-N	548.377	3.542	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3Cl)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408911804	OKULGIVXNZPDNE-JGTYQCAFSA-N	573.067	3.876	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408915241	YTDZQRQSXCUZMZ-IMEWXKHHSA-N	529.014	3.565	0	40	KHAB	
CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OCC	409017200	FFHTYLIZOQFPOS-UDPFGDFPSA-N	530.393	3.778	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c(OC)c1	409026584	SQCMMKLXBBRTBE-UHFFFAOYSA-N	511.600	3.676	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409042853	XYGPZMVWPDOQTK-XFOXHJFNSA-N	665.946	3.870	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(OCC(=O)OC)c(I)c3)c2=O)=N1	409043672	YZHYZMSVRKQDGD-LPRAYXGFSA-N	744.345	3.559	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc(I)c1O	409194400	BIRSRTBXRJVAKW-WWNSAXIVSA-N	505.330	3.774	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	409264805	QOHLRINPMRQAJB-UHFFFAOYSA-N	543.667	3.622	0	40	KHAB	
C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)n1C	409363330	WAVDIVXNUSMSLG-HNNXBMFYSA-N	577.494	3.816	0	40	KHAB	
CCc1nccn1CCCOc1ccc(CN2CCOC[C@](O)(COc3cccc(C)c3)C2)cc1OC	585272175	LPHCOMUHNCLMSE-LJAQVGFWSA-N	509.647	3.874	0	40	KHAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21	2277969	XZTAPBJETXIAGB-MOBKVPTQSA-N	522.026	3.579	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	2681925	HLYVFHKVMBNIQM-YMSBRDKKSA-N	524.664	3.926	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1	6076973	DADYIIQRWMRAEE-VWLOTQADSA-N	501.566	3.811	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N(Cc3cccnc3)Cc3ccco3)cc2c1	6134175	SLPJXOIVRLRDJZ-SHQCIBLASA-N	541.612	3.872	0	40	KHAB	
Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3cccc4nsnc34)cc2c1	6408401	VPTSQQYZBXLBFF-UHFFFAOYSA-N	520.592	3.961	0	40	KHAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2cc(C)ccc2Cl)CC1	12528578	IJEBYZKDEQWNCF-UHFFFAOYSA-N	535.110	3.982	0	40	KHAB	
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1	19372481	BRDURFADODFAFQ-OAHLLOKOSA-N	543.418	3.591	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1OC	20004323	ZLKZHPLLRJXKLD-XMMPIXPASA-N	510.656	3.878	0	40	KHAB	
COc1ccc(OC)c(N2C(SCc3ccc(Br)cc3F)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1	32640903	MFRYANYCTYHQSB-SJLPKXTDSA-N	515.426	3.880	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c1	57315886	KLSMLVXRMQMLLT-UHFFFAOYSA-N	518.639	3.931	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C)c1	59838287	HPHQZHPQTHZVQV-HHHXNRCGSA-N	569.749	3.602	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c2ccccc2)cc1	60060733	TWIPSINHWVAOCQ-UHFFFAOYSA-N	573.693	3.712	0	40	KHAB	
Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	70699835	YQUDPPSPVKGPJG-FOLYNEBTSA-N	548.599	3.724	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	163698998	RXTVJVLGSKLMSD-IGSWSUAKSA-N	662.502	3.736	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	164824849	LUHYXOHSXUIKIM-KIHONOKQSA-N	697.402	3.770	0	40	KHAB	
O=C(Nc1ccc(/C=C\c2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1cc(S(=O)(=O)O)c2cccnc2c1O	195767094	NNHYHQPZMITHQP-WAYWQWQTSA-N	872.846	3.856	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222437483	RGGYURSSSCHNKB-GOSISDBHSA-N	513.582	3.723	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222614315	GXVJWUHOWPDLEE-RCZVLFRGSA-N	501.693	3.852	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222670421	XIGULVVDUJNVCY-GOSISDBHSA-N	509.619	3.843	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccc(Cl)cc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1	222783734	MSOROTSNTFBXAR-JOCHJYFZSA-N	572.127	3.886	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223236035	CMZMRSYJTMRHMD-QZTJIDSGSA-N	582.517	3.666	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)s1	223236778	ZDIWKYKLYUULAI-UHFFFAOYSA-N	541.076	3.907	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	223796733	YIJRHAZHKMJICC-IBGZPJMESA-N	515.582	3.714	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223847812	VTZZNLSTYNEVIU-KRWDZBQOSA-N	514.475	3.930	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223903256	UXUYSPMNUFETSE-MRXNPFEDSA-N	544.899	3.812	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223962276	WKLRJZWFIFRCCC-HSZRJFAPSA-N	533.691	3.502	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224039085	GFHMHLPWOFLMEG-MHZLTWQESA-N	581.735	3.945	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	224106800	JYXDTHLFCCTNGT-JOCHJYFZSA-N	521.683	3.979	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224550142	VWRUEMOCALZPKN-RUZDIDTESA-N	517.692	3.821	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	224752925	WKZBXHQUEGEOGV-NDEPHWFRSA-N	549.693	3.820	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	225399988	YYFBFWXACCNSAO-RUZDIDTESA-N	517.692	3.918	0	40	KHAB	
Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]54)[C@H]23)cc1	248099246	OTAYLNSGWFNFGL-DCOCYWEWSA-N	512.653	3.863	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)C2)c(C)c1	260743388	PKWRUUICYOCIJU-NRFANRHFSA-N	513.689	3.706	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC)S(=O)(=O)c1ccc(C)cc1	260769227	XBBIMQWUBUXYLN-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260923527	IOIQLVGHKQYOBD-GOSISDBHSA-N	512.047	3.743	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	260999202	RJUJJXHGMFYHCP-HOTGVXAUSA-N	516.010	3.716	0	40	KHAB	
Cc1ccc(NC(=O)CN(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)cc1C	408771700	BEVJZZVQKJMWIP-UHFFFAOYSA-N	504.612	3.935	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1	408838739	ZXPAZKQQNRJUMB-SNXNUMJZSA-N	680.542	3.597	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408925376	JSXHROGKGPUKQN-FBHQFGEZSA-N	513.015	3.859	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409023516	GJQVLMULOJIQHD-NDCKXWRBSA-N	606.660	3.655	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cccc(OC)c3O)c2=O)=N1	409049681	ZOSNTFPRACHHTI-RQLGBQGVSA-N	543.041	3.955	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c2=O)=N1	409113679	FQENMSJYVYOMIH-HHUUSFLGSA-N	596.503	3.696	0	40	KHAB	
COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCCC1	409170969	YOJSENUHFOUXQJ-DLJDGCESSA-N	640.158	3.859	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OC(C)C)c(OC)c2)C1=O	409243352	XYRBAORWBSZFDF-LICLKQGHSA-N	565.364	3.627	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl	409256585	PLBBHSWDBOXGBJ-UHFFFAOYSA-N	558.056	3.963	0	40	KHAB	
OCCN(Cc1ccc(OCCN2CCOCC2)cc1)C[C@H](O)CN1c2ccccc2Sc2ccccc21	585272823	MXNVAVRUNUDZFL-VWLOTQADSA-N	535.710	3.856	0	40	KHAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3c(C)ccc(C)c3C)C2)ccc1OCCCn1ccnc1	585288158	YCQFKBBWYXDIJQ-YTMVLYRLSA-N	509.647	3.663	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2cccc(Cl)c2)CC(=O)N[C@@H](CC(C)C)C1=O	643912756	ARSKQTREHZAZBF-DQEYMECFSA-N	571.118	3.697	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(C)o1	903899	LSLRIMZCVIELOT-WXVAWEFUSA-N	562.602	3.767	0	40	KHAB	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@@H]2CCCN21	2444623	MYUKAGCSYARXIH-FXKZBUDASA-N	500.780	3.842	0	40	KHAB	
O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1)NC[C@H]1CCCO1	2721870	YDSVFUWUMVAABG-CQSZACIVSA-N	527.418	3.917	0	40	KHAB	
COc1cccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2-c2cc(OC)ccc2OC)c1	3242822	PIEBYOOLGNBUPZ-UHFFFAOYSA-N	583.692	3.941	0	40	KHAB	
COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O	6088364	OTPMEAQHMQVZMG-NRFANRHFSA-N	559.394	3.594	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1	6601519	XQHBCQZKBQRFQS-OAQYLSRUSA-N	509.632	3.521	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1	6631398	YKHVGSVVQJIOMS-QFIPXVFZSA-N	525.606	3.809	0	40	KHAB	
Cc1ccsc1[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21	12480609	WRXCMLOEXMVTMG-PXDATVDWSA-N	503.628	3.867	0	40	KHAB	
CC(C)(C)P(=NC(=O)c1ccc(I)cc1)(N1CCOCC1)N1CCOCC1	13302209	LFKFBLGNNSTEEN-UHFFFAOYSA-N	505.337	3.926	0	40	KHAB	
Cc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	22317070	IVRSYDLXGPWNOE-HXUWFJFHSA-N	500.642	3.780	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC)c(OC)c4)c(=O)n32)cc1	35263964	UETMETCTBAWYCY-XSZPGNIMSA-N	522.623	3.603	0	40	KHAB	
CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O	100369797	AXVGOLATPWLUBN-LADGPHEKSA-N	532.601	3.584	0	40	KHAB	
CNc1ccccc1C(=O)[C@@]1(C)[C@@H](C(=O)NCc2ccc(OC)cc2)[C@H]1C(=O)NCc1ccc(OC)cc1	100492938	IXMBQQJCXBIIAM-CCHPKTFASA-N	515.610	3.813	0	40	KHAB	
O=C(c1cccc(F)c1)N1CCc2nc3cc([C@@H]4CCCN(C(=O)c5cccc(F)c5)C4)nn3c(O)c2C1	100492993	UDBAJRQWUSAYDV-LJQANCHMSA-N	517.536	3.931	0	40	KHAB	
COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C	101125877	OQJYFRXZUDHKGP-CYXNTTPDSA-N	524.533	3.699	0	40	KHAB	
C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1	102975597	PTMBKDRYTULLIX-QGZVFWFLSA-N	545.564	3.786	0	40	KHAB	
O=C(c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	102997468	LZVANXRAPZZIQB-UHFFFAOYSA-N	558.454	3.937	0	40	KHAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)CC1	103116187	RTBVNCTUBPQBAG-UHFFFAOYSA-N	533.602	3.871	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1	103863486	BGRMFNOCWCRFEM-ZPVURNRZSA-N	556.640	3.961	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)sc2c1CCCC2	108849287	OYBHVVMQONKMDM-KSRHRBNTSA-N	547.674	3.811	0	40	KHAB	
CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(=O)(=O)c1ccccc1	215915012	IVPCHUWVISFRNJ-UHFFFAOYSA-N	522.608	3.960	0	40	KHAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)c(Cl)c1	222842430	MMXMPRFGOWOGAF-SANMLTNESA-N	572.083	3.908	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	223077357	QAWYLZXUCCBHKC-LJQANCHMSA-N	568.534	3.947	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	223077426	QAWYLZXUCCBHKC-IBGZPJMESA-N	568.534	3.947	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223218026	IETCCZDGSQXIRC-GOSISDBHSA-N	522.067	3.642	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	223500801	LMULWHPTHUTKRV-FQEVSTJZSA-N	521.655	3.714	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223611195	KLEINHUTQGEBNB-MRXNPFEDSA-N	534.000	3.987	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223902212	IZMQDPRIOYHCNK-OAHLLOKOSA-N	528.458	3.515	0	40	KHAB	
COc1ccc(NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1S(=O)(=O)N1CCCCC1	223945976	MYEQYDBGMYQPST-UHFFFAOYSA-N	537.704	3.672	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223947251	ZCUBIZOGKJPYJC-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)NCCSCc1c(F)cccc1Cl)c1ccc2c(c1)OCCO2	224108421	PTRMLCQDSNRBHC-UHFFFAOYSA-N	517.044	3.846	0	40	KHAB	
COc1cc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc(OC)c1OC	224135629	RDKNMBZETRGPQN-UHFFFAOYSA-N	533.415	3.602	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224308915	PTWDQSWKFQWYJH-HSZRJFAPSA-N	564.104	3.743	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224543277	CUPZUKVLRORYCP-DEOSSOPVSA-N	545.702	3.644	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	224625922	ROMXZZXGUVMQIS-HSZRJFAPSA-N	508.084	3.872	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(CN(c2ccc(F)cc2)S(C)(=O)=O)c1	224763964	ISGBIAQJXFIIFX-UHFFFAOYSA-N	546.573	3.857	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)cc1	225169383	DSIFHHLPBVSIPI-FQEVSTJZSA-N	503.640	3.621	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2cccc(Br)c2)cc1	225242002	PVCBVBPPOAAGBL-HXUWFJFHSA-N	531.428	3.909	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1	225430276	IVICNUWFIPLXNZ-KRWDZBQOSA-N	536.000	3.977	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	225584408	UATJWDKTOQJKQK-FQEVSTJZSA-N	587.645	3.873	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225619234	TZABIRUHNFSRTH-MRXNPFEDSA-N	500.448	3.701	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)c2ccccc2OC)cc1	225689585	BBKJSZMQJQELRI-QHCPKHFHSA-N	567.708	3.884	0	40	KHAB	
O=C1NC[C@H]2O[C@H](CCOc3cc(-c4ccccc4)ccc3C(=O)N3CCN(Cc4ccc(F)c(F)c4)C[C@@H]13)CC[C@@H]2O	253402381	OFJMNPHBIGQRQX-DPNGWXEHSA-N	591.655	3.766	0	40	KHAB	
Cc1cccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C	260707312	BHNYNQFJZRSGHP-OAQYLSRUSA-N	505.656	3.931	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260839531	AOJPVDOWODKERP-MUUNZHRXSA-N	568.715	3.912	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260892191	CZVZTXVOIQGHIN-SFTDATJTSA-N	531.675	3.602	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	260984024	OQYDBHKFEOUVET-MSOLQXFVSA-N	543.517	3.938	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260987093	PEEBYLCJESOJDQ-OALUTQOASA-N	524.083	3.755	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261005625	SMLVSNMYEZLDMX-CVEARBPZSA-N	558.484	3.820	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1	408576367	XORBMVHUXVGIFR-UHFFFAOYSA-N	572.856	3.610	0	40	KHAB	
COC(=O)c1cc(NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc(C(=O)OC)c1	408584729	UGMPGINBXPWGTE-SFHVURJKSA-N	524.595	3.871	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	408701109	RNSCZHNGAPDVTN-UHFFFAOYSA-N	515.613	3.533	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1OCC	408739720	ZZHBFVVYCTVFKS-QKSFETHESA-N	522.623	3.604	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408774104	ARTMPXYXFRXUJA-JCAJYURWSA-N	561.429	3.717	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C/c3cc(C)n(C)c3C)c2=O)=N1	408856336	FVECAPXVSHIZLJ-XSZPGNIMSA-N	500.599	3.968	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Br)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	408857044	JGKAIDGWGUVTGE-DMVFFGLYSA-N	612.296	3.934	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409025733	ZTUUPBQUIGQFRE-UHFFFAOYSA-N	528.583	3.723	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409038981	WIMKLIHXQKVISJ-SFKHYTNKSA-N	646.674	3.707	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1ccccc1OC	409094741	FTQFDUQSCYZBSE-QYAMMSNYSA-N	604.512	3.882	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409111361	AAKWDQWVKFJXOF-ZCCPQQFYSA-N	539.613	3.591	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1cccc(Br)c1	409114147	CQTUHZOVBSKPOM-UHFFFAOYSA-N	530.444	3.826	0	40	KHAB	
CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)cc1	409117636	POWWAJMAZISNLB-CQSZACIVSA-N	502.374	3.792	0	40	KHAB	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c2=O)=N1	409117774	MVAQNCIVCVQUTG-SADKCHQCSA-N	586.895	3.949	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1ccc(OC)cc1	409119412	SIQOLHLKPQUABP-SNCOZNQQSA-N	572.042	3.920	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@@H]1c1cc(OCC)c(OC)cc1Br	409170896	XALCHPWXULNSOZ-HOGDLBODSA-N	744.661	3.604	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OCC	409237885	XSBVPIKCCXYRRW-UDWIEESQSA-N	529.977	3.774	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(C(F)(F)F)c1	409248666	FEXWNFVQWKIDSK-UHFFFAOYSA-N	533.594	3.675	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)ccc1O	409346698	OCVLZZPEHZBSHB-CXUHLZMHSA-N	510.309	3.680	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)CC1	409370912	DKJBNLXJXTZCQO-UHFFFAOYSA-N	509.628	3.840	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2cc(Br)c(O)c(I)c2)C1=O)N1CCCCC1	409386975	PIARXPXBIIOAQY-JYRVWZFOSA-N	551.200	3.808	0	40	KHAB	
CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCn3nc(C)nc3C)Cc3ccccc31)N2Cc1nccs1	643577643	DGINSSYCPRFLAV-RPBOFIJWSA-N	535.718	3.950	0	40	KHAB	
CC1=C(C(=O)OC(C)(C)C)[C@]2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC(C)(C)C)=C(N)O1	850176	YXEXZTPGVUXZIB-QHCPKHFHSA-N	507.381	3.797	0	40	KHAB	
O=C(Nc1ccc2c(c1)OCO2)[C@@H]([C@@H]1CC=CCC1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21	1419052	VYSKATJEYNDZOP-LYZGTLIUSA-N	524.581	3.947	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)c(Cl)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	2049568	CWKUJJBOSWSUKH-LYRGBEMXSA-N	543.041	3.868	0	40	KHAB	
COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc4c(cc32)OCCO4)c(OC)c1	2690355	PAURNNBLBPUKFN-UHFFFAOYSA-N	518.497	3.799	0	40	KHAB	
O=C(CNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCC(=O)c1c[nH]c2ccccc12	3326296	YRXJZKXLDPEKEP-UHFFFAOYSA-N	508.396	3.910	0	40	KHAB	
CC[C@H](C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C)[C@H]1CCS(=O)(=O)C1	3441151	USCUTMIVIGFCEW-PMACEKPBSA-N	513.685	3.909	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1ccc(F)cc1	6134190	WMPWAYCVZOOOTR-OAQYLSRUSA-N	513.595	3.522	0	40	KHAB	
COc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)nn4)cc3)[nH]c2c1	6181571	KCAIWHFHWMBSOC-UHFFFAOYSA-N	504.981	3.547	0	40	KHAB	
COc1cc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc(OC)c1OC	6906335	FROCRSUNUQLVHU-DEOSSOPVSA-N	593.637	3.694	0	40	KHAB	
COc1cc([C@H]2c3cc4c(cc3[C@H](Nc3ccc5c(c3)OCCO5)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	8652997	UJDWLKBEKWSXBS-RCZUJUSPSA-N	533.533	3.997	0	40	KHAB	
Cc1ccc(C)c(N2CCN(C(=O)CCc3nnc4n(CCC(C)C)c(=O)c5ccccc5n34)CC2)c1	9831586	HDOBWFLYYVBLKG-UHFFFAOYSA-N	500.647	3.989	0	40	KHAB	
Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl	12542846	QTBOGJNRTXEOPC-ACCUITESSA-N	517.007	3.588	0	40	KHAB	
NS(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)ccc1Cl	13146356	AMJSMDZRZVAKCH-UHFFFAOYSA-N	500.385	3.694	0	40	KHAB	
Cc1cc(C)cc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)c1	13727904	ONPSCLYQULSHMH-KUXNCQQFSA-N	504.590	3.993	0	40	KHAB	
CC(C)[C@@H]1C(=O)Nc2ccccc2N1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)O)c1ccccc1	17057325	HHFGRBVNICWEBY-QLBJFCOMSA-N	514.582	3.733	0	40	KHAB	biogenic
CCOc1ccc(C(=O)[C@H](C[C@H](CN2CCOCC2)C(=O)c2ccc(OCC)cc2)CN2CCOCC2)cc1	19314255	SSLQRVTZXXDOAF-KAYWLYCHSA-N	538.685	3.837	0	40	KHAB	
Cc1cccc(N2CCN([C@@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)c1C	19941557	LPIWGAYJDVEEAI-KCWPFWIISA-N	513.646	3.530	0	40	KHAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)c1cc(C)n(Cc2cccs2)c1C	25389486	BIJKXRLXTMNXLL-UHFFFAOYSA-N	528.627	3.834	0	40	KHAB	
O=C([C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)N1CCN(Cc2ccccc2)CC1	26110575	VJKVKCPCLVBANL-HXUWFJFHSA-N	510.487	3.880	0	40	KHAB	
COc1ccc(CCNC(=O)NC[C@H]2CCC[C@H](CNC(=O)NCCc3ccc(OC)c(OC)c3)C2)cc1OC	59663296	RPWVMXZPJIRTMF-ZEQRLZLVSA-N	556.704	3.911	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1	60016059	KZBILGCWZJBCSD-UHFFFAOYSA-N	582.100	3.878	0	40	KHAB	
O=C(/C=C/c1ccco1)NC(=S)Nc1c(I)cc(I)cc1C(=O)O	100008918	QHNSUKMJEHJEEQ-ONEGZZNKSA-N	568.130	3.713	0	40	KHAB	
COC(=O)CC1=NN(c2ccccc2)C(=O)[C@@H]1[C@@H](C1=C(O)N(c2ccccc2)N[C@@H]1CC(=O)OC)c1ccc(C(=O)O)cc1	100430469	MUUZZUBBESQRKW-LFOKJVLGSA-N	598.612	3.777	0	40	KHAB	
COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3)CC2)c1	104147065	CRHYVMCFNPMZFD-UHFFFAOYSA-N	548.621	3.522	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105496929	AOBORIAYKOGGJW-MFUBYVTQSA-N	617.518	3.985	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)c(Br)cc1O	105981573	XECICLCNZWCTBD-JAIQZWGSSA-N	548.415	3.675	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	216468243	PVDQEQHXPOBIHU-UHFFFAOYSA-N	556.106	3.950	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	222556870	MZAVKHHGWFCLOU-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222747697	QUWFVNZRPQPCBI-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222949603	GCFAMTQZYRMYFB-QFIPXVFZSA-N	529.703	3.746	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	223428616	GJEDYPPXBLYBMS-SANMLTNESA-N	541.645	3.891	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	223464246	SMGIZJNCEUCTKJ-QFIPXVFZSA-N	547.718	3.974	0	40	KHAB	
Cc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224510157	LKIUWBMPGLKATG-QHCPKHFHSA-N	501.693	3.773	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	224651977	LVDOBGCNBQGMSZ-QHCPKHFHSA-N	537.682	3.975	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224679261	VQIYZFIAJQATQM-QHCPKHFHSA-N	524.083	3.694	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224957703	BXBSTLQYDCHOBF-MRXNPFEDSA-N	560.500	3.720	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225323870	UVWJJKKKMBYTPH-OAQYLSRUSA-N	572.511	3.864	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	225465357	CFOLBABKTJMKIJ-MRXNPFEDSA-N	500.448	3.701	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	225492294	ZBCOKOGFYJCCAZ-MRXNPFEDSA-N	544.899	3.812	0	40	KHAB	
CCOc1ccc(-c2noc(CN(C)C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc1	225557356	YOOWDFKPUAWVKC-SFHVURJKSA-N	519.023	3.848	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225596004	BFTSNFQWGLASIK-PGRDOPGGSA-N	554.109	3.845	0	40	KHAB	
CS(=O)(=O)N[C@H](CC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)c1ccc(F)cc1	225943457	QTLOVUGKXOEBPQ-JOCHJYFZSA-N	552.049	3.850	0	40	KHAB	
COc1cccc(N(CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)S(=O)(=O)c2cc(C)ccc2OC)c1	226058869	FBIYBCLBRPCCOG-UHFFFAOYSA-N	567.693	3.901	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)c(Cl)c2)cc1	226080541	KTTSGBUONQCPPB-UHFFFAOYSA-N	608.138	3.672	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=NN3[C@@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O	247862986	WPIIFKRMOLIXKH-OLKYXYMISA-N	513.937	3.888	0	40	KHAB	
CN(C)c1ncc(-c2ccc(C(=O)N3CCC4(CC3)CO[C@@H]([C@@]3(C)CC[C@@H](C(C)(C)O)O3)C4)cc2)cn1	257255086	KGBBQLCUVDABRD-VYKTZEHYSA-N	508.663	3.930	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	260771656	WVZFGPYIGMGXSV-MRXNPFEDSA-N	560.500	3.719	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	261014120	UYQMBDXHHGBJQZ-REWPJTCUSA-N	533.691	3.500	0	40	KHAB	
Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NCc3cccnc3)CC2)c1	408693245	ZDZNQAUEBHNWGN-UHFFFAOYSA-N	506.628	3.501	0	40	KHAB	
COc1ccc(CN2CC(=O)NCCCCCOc3ccc(CC(=O)O)cc3C2)cc1Cc1c(C)n[nH]c1C	643576574	SSMNHFJPNKJQNW-UHFFFAOYSA-N	534.657	3.934	0	40	KHAB	
Cc1ccc(C(=O)N2CCCCC3(CCN(Cc4ccccc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)cc1	643577651	DIXSFHGISKXRKP-RRPNLBNLSA-N	508.659	3.559	0	40	KHAB	
O=C(COC(=O)[C@H](O)[C@@H](O)C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1	5742542	RMDFHSAYMLJMGB-LOYHVIPDSA-N	538.552	3.894	0	40	KHAB	
CC(C)(C)c1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)nc32)cc1	6161785	KKOUWIYDIOVOPS-UHFFFAOYSA-N	524.622	3.980	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)cc1	7060910	IOAGKGDPJBYDDO-OZXSUGGESA-N	564.643	3.615	0	40	KHAB	
COC(=O)C1=c2s/c(=C\c3cccc(OC)c3)c(=O)n2C(N)=C(c2nc3ccccc3s2)[C@@H]1c1cccc(OC)c1	8448520	XJFCTNQHTVBXTC-HKPSVDRMSA-N	583.691	3.771	0	40	KHAB	
CCc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(C)C)N[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	13733566	VOELJKCDRMENIV-PCEYSVKOSA-N	504.590	3.939	0	40	KHAB	
O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)N1CCN(C(=O)c2cccs2)CC1	14066518	XYWGCMSRJJUIOV-UHFFFAOYSA-N	504.637	3.583	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	58872247	DLMSCOUPIAVOQE-GJFKPFFXSA-N	504.608	3.847	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C	59833856	FUWTZPYZFNALJP-QHCPKHFHSA-N	540.638	3.944	0	40	KHAB	
COc1cc(Cc2cc(OC)c(OC)cc2NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC	98007401	HUXCYYPENYKZGQ-UHFFFAOYSA-N	740.769	3.575	0	40	KHAB	
CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)cc2)cc1	100335190	PYQPJKNRHGLVTH-ABYGYWHVSA-N	543.624	3.908	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)ccc2N2CCCC2)cc1	102974620	ZFNUJPVQZIXHIY-UHFFFAOYSA-N	558.682	3.599	0	40	KHAB	
Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)cc12	103101464	KSUQNUWEMLFBLH-UHFFFAOYSA-N	524.624	3.975	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222702883	TVCRVQTVQGXNLX-CYBMUJFWSA-N	536.865	3.585	0	40	KHAB	
COc1ccc(C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)NCCc1ccccc1	222929668	DWQVKOLTPSVTFL-LJAQVGFWSA-N	585.682	3.940	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222944651	COSQWQRXQNMFBZ-DEOSSOPVSA-N	557.644	3.592	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	223529894	XIXHYOBCVWJCAI-QFIPXVFZSA-N	501.693	3.952	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223745663	HIHSMNVIGKBGBB-MUUNZHRXSA-N	551.709	3.854	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)s1	223995429	IREAVMRPTXBVAC-UHFFFAOYSA-N	520.658	3.639	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224400340	ZSSGMSADXSKKFK-HSZRJFAPSA-N	529.634	3.617	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(OC)c1	224652211	LPKCWVCBYHUIIB-SFHVURJKSA-N	552.093	3.599	0	40	KHAB	
CCc1ccc(OCCNC(=O)c2ccc(CN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)cc1	224818389	HHHVLNURBJIRBO-UHFFFAOYSA-N	510.612	3.795	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)s1	225724103	RUMXFCLPZNBZRB-IBGZPJMESA-N	562.695	3.696	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	225843986	FSIRSVJAFOCFSF-HSZRJFAPSA-N	512.971	3.672	0	40	KHAB	
CSc1ccc(/C=C2/SC(=O)N(CCNC(=O)CN3C(=O)N[C@@]4(C[C@@H](C)CC(C)(C)C4)C3=O)C2=O)cc1	229733970	ZASNELPSJGBOBT-KXPCDSHRSA-N	544.699	3.698	0	40	KHAB	
CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc3c(cc2nc1O)OCO3)C[C@H]1CCCO1	253500609	YAXVOHRPCQFPCF-GGAORHGYSA-N	502.575	3.836	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)Oc3ccc(Cl)cc32)cc1	260890727	QQMYJVXKBCWBHO-MUUNZHRXSA-N	634.176	3.975	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	408623545	RTMRAKCYOKQNJA-UHFFFAOYSA-N	521.945	3.530	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	408623585	YDSQUBMMQOFCEJ-UHFFFAOYSA-N	511.600	3.650	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)S(=O)(=O)c1ccc(Cl)cc1	408624290	GMSKKSNZOCVGME-UHFFFAOYSA-N	529.018	3.763	0	40	KHAB	
CCCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409045962	QJJDCUXUEFGMGI-IVNHJSRESA-N	506.624	3.986	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc(Cl)ccc1Cl	409265519	SYVUKSIWYWIESW-UHFFFAOYSA-N	534.487	3.963	0	40	KHAB	
O=C(O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1Br	409382969	PQCWRRXGHVMTFI-GRSHGNNSSA-N	531.384	3.534	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1	409408444	CRCGOXBOCCIYSP-UHFFFAOYSA-N	516.019	3.859	0	40	KHAB	
OC[C@H]1[C@H](O)C[C@@H](NCc2ccc(OC(F)(F)F)cc2)[C@@H]1Cc1ccnc(COc2ccccc2)n1	604382052	BAMYFWGJOOUAEU-MOUTVQLLSA-N	503.521	3.644	0	40	KHAB	biogenic,in-vitro
COc1ccc(OC)c(S(=O)(=O)N2CCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)c1	643550964	NKBCNPQBEMOZSE-GGAORHGYSA-N	502.633	3.951	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@@H]1c1ccc(OC)cc1	2106173	LDGCVWUULGWOLA-GTWFGUSFSA-N	528.634	3.609	0	40	KHAB	
O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccccc3)CO[C@H]12	4259706	GGJVNUCVASTKIJ-CJRSTVEYSA-N	500.515	3.787	0	40	KHAB	biogenic,in-vitro
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4nc5ccccc5s4)CC3)cc2c1	6014945	XVNAWMUGGMCXGU-HSZRJFAPSA-N	530.658	3.800	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(C)c3C)[C@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1	6442809	WKNFHXRZVQCNEN-DEOSSOPVSA-N	501.591	3.943	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)cc2)cc1	12525998	RMOSDVUEZXWWNB-HSZRJFAPSA-N	515.657	3.751	0	40	KHAB	
CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	13495798	RMLBWUALLZSQPH-GHTZIAJQSA-N	508.604	3.637	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@H](c3cc4cc(C)ccc4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1	19941351	AGWXLFKXUNJFTP-WNCULLNHSA-N	513.646	3.530	0	40	KHAB	
COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1OC	20017812	MEMXMKFOLRHEFJ-OAHLLOKOSA-N	511.438	3.744	0	40	KHAB	
COc1cc(OC)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)cc2)c1	20411621	CGQSMOYGFIACAZ-UHFFFAOYSA-N	505.571	3.936	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(Cc4ccccc4)CC3)cc2c1	22869292	WBNFLGYAGDUQHA-NDEPHWFRSA-N	539.615	3.618	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1	32960694	SLESVZGATNMMBZ-UHFFFAOYSA-N	511.648	3.515	0	40	KHAB	
NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc(Nc3ccc(F)cc3)c3ccccc3n2)cc1	34138679	XCWPUEYZCOKAPT-UHFFFAOYSA-N	511.604	3.611	0	40	KHAB	
CN(C)S(=O)(=O)c1cc(NC(=O)CCN2C(=O)S/C(=C/c3cccs3)C2=O)ccc1Cl	35153140	UFOFUPKVBINOTR-RVDMUPIBSA-N	500.023	3.717	0	40	KHAB	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1	70691685	FMEPNFRVNPJVGF-DQEYMECFSA-N	548.640	3.784	0	40	KHAB	biogenic
C[N+](C)(C)C[C@@H](CC(=O)O)OC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21	72131316	VHQRUEIROGCZGH-GOSISDBHSA-O	551.597	3.929	0	40	KHAB	in-vitro
COCCO[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cnc2c(N)ncnc21	100410064	JCXHIHKUTBGDNV-JHZZHVAFSA-N	627.698	3.724	0	40	KHAB	
COc1ccc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(OC)c1OC	100463691	QQNXMWUSOGTANX-QFIPXVFZSA-N	582.741	3.647	0	40	KHAB	
CC[C@@H](C)NC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccccc3Cl)cc2)c(=O)c2ccccc21	101331866	VVWBYEALQFPYAU-LJQANCHMSA-N	533.028	3.710	0	40	KHAB	
CC(=O)O[C@@H]1[C@H](OC(=O)c2ccc(C)cc2)[C@@H](COC(=O)c2ccc(C)cc2)O[C@H]1n1ccc(O)nc1=S	103004598	PMFZESFCGSFNDS-MSNJVRRCSA-N	538.578	3.847	0	40	KHAB	
CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(I)c3)cc2Cl)CC1	105316988	YKYCVIMVXUKBNQ-UHFFFAOYSA-N	542.830	3.740	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1	109160258	SPBLYBPVOYEGML-MRXNPFEDSA-N	538.047	3.943	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Br)cc1	109580516	SJKIINHTQYTORG-VLOXRPPESA-N	543.439	3.578	0	40	KHAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccc(Cl)cc5Cl)c4n3)CC2)cc1)N1CCCC1	150374984	SCOFVGYNXSJORY-UHFFFAOYSA-N	652.586	3.635	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(=O)(=O)c2ccccc2)cc1	215925493	YLANSFQNHONRKR-UHFFFAOYSA-N	581.676	3.819	0	40	KHAB	
CCN(c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)S(=O)(=O)c1ccc(C)cc1	216517009	UEAJUEAIQPMIRQ-UHFFFAOYSA-N	551.665	3.662	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	222418899	GZQOVJKJEBPXFP-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223358891	RBHDBJRHGOGUNN-GOSISDBHSA-N	543.517	3.940	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223398525	AOFVCPPEAWXNNU-GJZUVCINSA-N	547.677	3.694	0	40	KHAB	
O=C(NCc1cccc(CN2CCOCC2)c1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	224728266	AGEZAUYEEPKTEI-UHFFFAOYSA-N	506.068	3.667	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225535629	ABCNHOHTYRZZRP-RUZDIDTESA-N	619.525	3.752	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225609273	OBLUJBVMXVLWDH-SANMLTNESA-N	556.084	3.695	0	40	KHAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226061881	ZAPPSBQHDUJRPH-UHFFFAOYSA-N	620.591	3.783	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C	260931970	XAKBAESJXSXLBQ-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
Cc1c(Cl)cccc1NC(=O)c1cc2cc(Br)ccc2n1NC(=O)C(=O)NC[C@H]1CCCO1	408578951	XHLUISLQXXHQKP-MRXNPFEDSA-N	533.810	3.983	0	40	KHAB	
CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccco4)cc3)CC2=O)cc1	408637205	HKDAUMDWQPBRBC-FQEVSTJZSA-N	519.506	3.845	0	40	KHAB	
Cc1ccc(OCCN2C(=O)S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)cc1	408963398	ZGTNPBIZAAXTNR-JLPGSUDCSA-N	505.596	3.924	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409100991	OEIUFTFSZQGEHL-OXIKZWMZSA-N	527.646	3.971	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(OC)cc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409108760	XYNZOJUMUMGNTO-XSZPGNIMSA-N	556.084	3.783	0	40	KHAB	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)[C@@H]21	524731411	WOHWTHAGILHZGW-NSLQWWKHSA-N	532.641	3.589	0	40	KHAB	biogenic
CCc1nccn1CCCOc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)cc1OC	585270848	DFVCKAMBQFWYAN-WJOKGBTCSA-N	550.700	3.706	0	40	KHAB	
CC(C)(C)c1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@@H]2CCCO2)cc1	1329264	YIZFXPABAZQZSZ-NRFANRHFSA-N	512.628	3.967	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1	2709445	UNFDBOIRZDBWMG-UHFFFAOYSA-N	537.623	3.947	0	40	KHAB	
COc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)cc(OC)c1OC	2723549	XMAXDJUOFXKCTO-UHFFFAOYSA-N	516.576	3.579	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1	6176931	XKGDMNFYVBWFMW-XMMPIXPASA-N	544.637	3.828	0	40	KHAB	
CCOc1ccc(CN(C[C@@H]2CCCO2)[C@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2CCOC)cc1	6198256	PQFPGSLREJDIPC-LBNVMWSVSA-N	546.672	3.893	0	40	KHAB	
COc1cc([C@@H](C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc(OC)c1OC	6906324	IDLOSRMQFFXERL-QHCPKHFHSA-N	595.703	3.612	0	40	KHAB	
CC(=O)OC[C@@H]1O[C@@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8417130	LSCPZPAGQREMNA-TVCVYHMFSA-N	630.697	3.617	0	40	KHAB	
CCOc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	12412484	UWXRZUPBDAZUAA-UHFFFAOYSA-N	512.628	3.965	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2OC)cc1	12480026	IFXUFXMGYBLUIV-RBISFHTESA-N	529.597	3.518	0	40	KHAB	
COc1cc(OC)cc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1	13029623	MVEWGXOBFIISEK-MHZLTWQESA-N	517.586	3.870	0	40	KHAB	
Brc1ccc2c(c1)O[C@H](CN1CCN(C[C@@H]3COc4ccc(Br)cc4O3)CC1)CO2	19365910	WKUUDNONHURCJX-QZTJIDSGSA-N	540.252	3.809	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@H](c3cc4cc(C)cc(C)c4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1	19941650	RTGSVFWRCXNACI-RBJSKKJNSA-N	527.673	3.839	0	40	KHAB	
O=C(Cn1c(=O)n(CCCCC(=O)Nc2ccccc2)c(=O)c2ccccc21)NCc1ccc(Cl)cc1	64438501	TYOWHPBQLZJBPB-UHFFFAOYSA-N	519.001	3.942	0	40	KHAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3cccc(Cl)c3)CC1)n2CCCSc1ccccc1	96306390	NRBOAEITDDVOOJ-UHFFFAOYSA-N	511.051	3.586	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	100250904	RDXYJHSSMXPUFY-LMSRTUJASA-N	580.659	3.528	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C3CCN(Cc4ccccc4)CC3)[C@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)o1	100277855	FYPNTCQGIUUMQK-SVEHJYQDSA-N	603.749	3.833	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc(N4CCN(C)CC4)o3)c2=O)=N1	101381501	CWAYZMJVHRMJSC-WTDOPDLHSA-N	574.106	3.872	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)c1	101391151	INFMZOKDRQGTML-HNFJUSDZSA-N	526.980	3.998	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)Cc3ccc(OC)cc3)n2C)sc2c1CCCC2	101649905	ZJCBWWWQJBKDMV-UHFFFAOYSA-N	557.698	3.530	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)ccc2OC)cc1	102994221	HLESNXYWVUJFDF-UHFFFAOYSA-N	537.594	3.910	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1	103042485	VOYPYRCBLVNEIF-CPNJWEJPSA-N	569.492	3.642	0	40	KHAB	
COc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC	106758616	KXCOJOQGZVVFES-HAHDFKILSA-N	539.610	3.770	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)n1	215932792	IDXGMBMABMTHBI-UHFFFAOYSA-N	551.650	3.728	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222747541	LIRFDBUXWJJZOG-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	222853625	HSYXRQSEKJRXCO-NDEPHWFRSA-N	551.709	3.971	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223039003	QTISFOMBQUSCQF-VEEOACQBSA-N	589.758	3.995	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223239456	NQPGJYZXAKVJCB-HHHXNRCGSA-N	521.683	3.846	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223539338	BGIJDKINIHWFQL-DEOSSOPVSA-N	598.519	3.760	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	223803663	WZAXTUJURZIKFH-IBGZPJMESA-N	550.519	4.000	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223994281	XCTAAURYFLGQPL-MHZLTWQESA-N	567.708	3.636	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224095495	SHSQKRGHLIYQCB-QHCPKHFHSA-N	565.692	3.843	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224491297	ZPGMVNYQFNYPIC-NRFANRHFSA-N	530.474	3.712	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225307444	MLFBPUXAFPXSLE-HOTGVXAUSA-N	540.469	3.860	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225358354	HQLVDEPKEXWTAF-HXUWFJFHSA-N	540.469	3.862	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225374218	AFEOMGYVLYRAKW-VWLOTQADSA-N	546.709	3.737	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225451315	LETKFODXZQVSKD-FCHUYYIVSA-N	509.672	3.835	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	225638152	XTLQDZILZMDBCU-INIZCTEOSA-N	560.500	3.719	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1	260800019	ONJDOPXYORGALZ-OAQYLSRUSA-N	545.702	3.644	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	260880035	BVNUEMWMOPDUSV-OFNKIYASSA-N	505.656	3.931	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@@H]3COc4ccccc4O3)Oc3ccc(Cl)cc32)cc1	260895338	HSVAJFIYINYJCS-HOYKHHGWSA-N	514.987	3.561	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	260911381	FSFJUSVKJYKDIC-PMACEKPBSA-N	521.655	3.713	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)c1	260954089	UJYBVYBIXXLFNN-MUUNZHRXSA-N	581.735	3.882	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3Cl)c(I)c2)C1=O	408549632	VZNILIQRGFZMAM-CXUHLZMHSA-N	526.714	3.589	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408761148	CIGQFICOHLVUKV-NKYAOSOXSA-N	572.639	3.667	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1cccs1	408781531	BIKSXFUCHCLHHL-ZMUHTPIZSA-N	577.478	3.556	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409094216	CBZWJFPALOVAHU-XPCGLTFESA-N	526.058	3.774	0	40	KHAB	
COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(Sc5ncccn5)o4)c(=O)n32)c1	409105729	JGHQDFGNGABIIK-OBVMJLIASA-N	578.672	3.738	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(I)c3)cc2)c1	409407841	AHNGWEXPNMHEFR-UHFFFAOYSA-N	604.444	3.919	0	40	KHAB	
O=C1CCCCCN1CCCOc1cccc(CN2CC[C@H](O)[C@](O)(COc3cccc(Cl)c3)C2)c1	585281686	PAYCNTAISNWOSS-XTEPFMGCSA-N	517.066	3.888	0	40	KHAB	
Cc1cc(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)nn1-c1ccccc1	643555756	BIHKIIKFEDEYAK-GDLZYMKVSA-N	502.615	3.656	0	40	KHAB	
COc1ccc(C)cc1NC(=O)CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3	2037879249	IUZRWIQSVPCIFC-GKRYNVPLSA-N	588.749	3.623	0	40	KHAB	
CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1326065	IKUZXTBTFKTZEC-SANMLTNESA-N	553.623	3.891	0	40	KHAB	
O=C(CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)Nc1ccc(F)cc1F	3655017	JHBFSBUZUDVSLP-UHFFFAOYSA-N	515.416	3.972	0	40	KHAB	aggregator
CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3cnn(C)c3C)c2=O)=N1	8455137	ZZGLTCOYAKOCOL-JGTYQCAFSA-N	518.042	3.878	0	40	KHAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)sc2c1CCN(C(C)C)C2	8583084	JIGOEYFGJJKRQP-QGZVFWFLSA-N	519.689	3.974	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccc2c(c1)OCO2	8876357	YYAHDCGHROJYNX-HLOKDREVSA-N	509.628	3.611	0	40	KHAB	biogenic
COc1ccc(Cn2c(=O)c3oc4ccccc4c3n(CC(=O)Nc3ccc(OC)c(OC)c3)c2=O)cc1	9116588	DTMLFRYILBFUMQ-UHFFFAOYSA-N	515.522	3.622	0	40	KHAB	
COc1c(N2CCN(C(=S)NCc3ccccc3)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	9307877	RJUHANIGRUFSBE-MRXNPFEDSA-N	524.618	3.768	0	40	KHAB	aggregator
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@H](C(=O)NC2CCCC2)c2c[nH]c3ccccc23)c1N	12467821	UDJLTIRLZHDVEZ-QFIPXVFZSA-N	520.590	3.892	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC1CCCC1)c1ccc(C)o1	12704074	PYTCOUAILQHKBR-VWLOTQADSA-N	518.574	3.985	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3cccs3)C[C@@H]3CCCO3)cc2c1	20082240	NQHIVDQNKZEZHE-STWLZBDKSA-N	520.659	3.834	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1	44900302	UMFPAGNUKHPHHZ-UHFFFAOYSA-N	515.613	3.533	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1ccccc1	59956725	HBFWZUJHAWRFGJ-QGZVFWFLSA-N	537.059	3.825	0	40	KHAB	
COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@H](C)C(=O)O)C(=O)N32)cc1	70699154	OBFMOESPLMHQPY-GCNYQIMJSA-N	538.560	3.862	0	40	KHAB	biogenic
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712377	JGESCIUGARWNKA-WRZBRUQPSA-N	548.599	3.553	0	40	KHAB	biogenic
Cn1c(=O)c2c(nc(N3CCC(Cc4ccccc4)CC3)n2CCSc2nc3ccccc3o2)n(C)c1=O	96019702	HXNNJHUXFAVOPA-UHFFFAOYSA-N	530.654	3.826	0	40	KHAB	
COC(=O)c1c(NC(=O)CN2CCN(C(=O)c3sc4cc(Cl)ccc4c3Cl)CC2)sc(C(N)=O)c1C	97948427	QVWXPMXRJLRMAZ-UHFFFAOYSA-N	569.492	3.860	0	40	KHAB	
O=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1cccc(I)c1	100008047	UEDYPKDZALJWSK-UHFFFAOYSA-N	552.131	3.721	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1cc(Br)ccc1OC(C)C	100307032	MXLSKLJWCQOSRC-DKOMQPSQSA-N	585.476	3.883	0	40	KHAB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1[C@@]1([C@H]2C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)C(=O)N(c2ccccc2)N=C1C	100998681	GITWQMAQKZXVPJ-MQNCWCGJSA-N	598.641	3.720	0	40	KHAB	
COc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCc3ccc(Cl)cc3)c(=O)c3ccccc32)c1	101329719	GMBZDNAHKTWRGD-UHFFFAOYSA-N	563.054	3.993	0	40	KHAB	
COc1ccc(CNC(=O)CCCn2c(SCC(=O)Nc3cccc(OC)c3)nc3cc4c(cc3c2=O)OCO4)cc1	102755582	KAPVVYVUPQODMP-UHFFFAOYSA-N	590.658	3.970	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](c4nc(O)c5nnn(Cc6ccccc6Cl)c5n4)C3)cc2)CC1	150370047	AOQRUQDGEXMVEZ-OAQYLSRUSA-N	646.195	3.618	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223306415	GMMWYKVLHRVHJN-GIFXNVAJSA-N	522.045	3.757	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223331088	LYJIGJOJCXBNJL-RUZDIDTESA-N	528.074	3.882	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	223428281	XKMRGGXNUNPBLV-AREMUKBSSA-N	583.707	3.770	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O	223444621	XUJPGHONWZOPJO-QFIPXVFZSA-N	509.628	3.691	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223707707	XCZIIHRAYDQBEF-LJQANCHMSA-N	590.073	3.999	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223938510	KWEXAJFGFYCPML-CQSZACIVSA-N	550.892	3.975	0	40	KHAB	
COc1ccccc1OCCNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	224207096	NZKJORSAKCPYCI-QGZVFWFLSA-N	501.432	3.739	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	224635855	WTIMCPCAPBAOOH-QFIPXVFZSA-N	523.655	3.834	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2CN2CCCC2)c2ccc(F)cc2)cc1OC	224770740	VDQVRVAOOANTFX-UHFFFAOYSA-N	541.645	3.950	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225244905	NKYCANUQWPTDIW-HSZRJFAPSA-N	537.126	3.903	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225520081	CQMBNMWAELPEMZ-SANMLTNESA-N	543.636	3.897	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(I)cc1	225691112	DAFUWRAUERPUNF-INIZCTEOSA-N	512.363	3.999	0	40	KHAB	
O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1	226090020	VIYUTHLQAIXBLF-UHFFFAOYSA-N	574.124	3.848	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	260940517	IQFBCMWJEFXTTD-RXVVDRJESA-N	524.083	3.837	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	261032967	XMTGPWDEMOWUIU-SJORKVTESA-N	528.046	3.586	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O	408641734	MKYQIMXIKLSKPO-ISAJOVNSSA-N	506.942	3.619	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(OC)ccc3OC)c2=O)=N1	408873066	MMXSDIRUVFOQDR-RISWYLRJSA-N	552.649	3.613	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2OC)cc1OC	409025242	OLCYUXPXOGJYGI-UHFFFAOYSA-N	618.108	3.634	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)C)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409030858	IGBXAAUPOKSACC-STEKTNRRSA-N	594.686	3.536	0	40	KHAB	
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409066735	WSFFDKJNRSCXQG-UHFFFAOYSA-N	534.078	3.737	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409161172	ZABDLURWPWNYQJ-ZBVAGJKESA-N	713.809	3.589	0	40	KHAB	
COCc1nc2ccccc2n1CC(=O)N1CCN(C(C)C)CCCN(C(C)=O)c2cc(F)ccc2C1	643558468	NNRUHWJARZNTEG-UHFFFAOYSA-N	509.626	3.818	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(CCc2ccccc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1	927868	VKHJOQHZENYKAH-UHFFFAOYSA-N	510.598	3.825	0	40	KHAB	
COc1ccc(C(=O)OCC(=O)NCC2CCCCC2)cc1S(=O)(=O)N1CCCc2ccccc21	2636719	HBXVZFDSZDKICA-UHFFFAOYSA-N	500.617	3.690	0	40	KHAB	
CCOc1ccc(Br)cc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCC(C(=O)OC)CC1	3295142	CVMDUYZHBUVWRZ-UHFFFAOYSA-N	549.447	3.981	0	40	KHAB	
Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)nc3ccccc3c2=O)c1	3368927	GGOUVVRFCPARER-UHFFFAOYSA-N	522.652	3.984	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N	6446464	QPTNSEFXOUZOKN-HSZRJFAPSA-N	514.611	3.819	0	40	KHAB	
CCOC(=O)[C@@H](Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3)C(C)=O	9215585	VTTIAUANOSASCO-SFHVURJKSA-N	516.645	3.540	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCCOC(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1	14411198	WEWSJGYXEGFLKW-UHFFFAOYSA-N	513.454	3.974	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1	14411331	ODQXSNBRDKJLSS-UHFFFAOYSA-N	515.657	3.860	0	40	KHAB	
O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1	16043507	RCJSIWUGWWCPHT-IBVKSMDESA-N	504.930	3.841	0	40	KHAB	
Cc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)nc2c1C	17122314	RWQGRJCYLXIDJP-OALUTQOASA-N	530.716	3.919	0	40	KHAB	
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H]2OC(C)(C)O[C@@H]21	38144853	FDZGGUZEWBKPAY-AMXADLCFSA-N	574.711	3.578	0	40	KHAB	biogenic
O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	59837627	KHSWQLSRRKVHPQ-UHFFFAOYSA-N	612.557	3.522	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1OC	100309436	WVGVTUCRBYQGEE-DEOSSOPVSA-N	551.669	3.905	0	40	KHAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)Nc6ccccc6)C(=O)[C@H]45)[C@H]23)cc1OC	100921714	CXKXDIGSZQWDCA-LBVFEXRLSA-N	577.684	3.566	0	40	KHAB	
C[C@@H](c1ccccc1)n1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)nn(CN2C[C@@H](C)O[C@H](C)C2)c1=S	102992165	YTVMVAKZOSDDHM-VSKRKVRLSA-N	557.742	3.778	0	40	KHAB	
CC[C@@H](C)n1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1	103126755	CSRTWHHHVMUOLM-QGZVFWFLSA-N	544.703	3.776	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	140365481	QVBOCFQIQUGRTF-CQSZACIVSA-N	550.486	3.580	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222509769	GLOJYRKDQMSACZ-DEOSSOPVSA-N	576.488	3.740	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1	222830957	QANVBHDXBOBQOU-LJQANCHMSA-N	574.497	3.816	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223160598	UUJKHCUZLDKBSQ-ZWKOTPCHSA-N	524.481	3.547	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223425712	ZIBLEVFUUJDVTA-SANMLTNESA-N	555.672	3.685	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223603948	YXQQVLKZIYYQHL-OAQYLSRUSA-N	568.534	3.946	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O	223922203	VWQLJASJQXURDE-QGZVFWFLSA-N	514.420	3.769	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224441282	AGPWTOPEIQHLFY-XMMPIXPASA-N	551.640	3.525	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224567229	VIRRSABFAFODLH-VWLOTQADSA-N	501.693	3.957	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224639089	KGGHHOXWKDLUSI-MRXNPFEDSA-N	500.448	3.556	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224679312	VQIYZFIAJQATQM-HSZRJFAPSA-N	524.083	3.694	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224782584	WTHJAFASCOSVDK-IBGZPJMESA-N	553.100	3.958	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224937580	DTYWDTKOBDNPNY-AREMUKBSSA-N	547.718	3.830	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(N4CCOCC4)cc3)Oc3cc(C)ccc32)cc1	225006128	YKKXGSYWVVUUIT-SANMLTNESA-N	507.612	3.735	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225369129	KZUWHLBEVVQKPF-AREMUKBSSA-N	528.719	3.598	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225424809	CONPDVVUMJDROX-HXUWFJFHSA-N	557.644	3.510	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	225600640	URRWXORQENSIKN-MRXNPFEDSA-N	500.448	3.701	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225699847	NXEKUXXKESFBDJ-KRWDZBQOSA-N	542.471	3.544	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc2O1	226033399	BBGDJLAEJUJDNG-RUZDIDTESA-N	522.623	3.770	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1	226042354	FOJLHPRRVKSFLF-UHFFFAOYSA-N	543.711	3.966	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)Cc2ccccc2)cc1	226064554	AHQCGAHJCOCTFF-UHFFFAOYSA-N	551.694	3.970	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C(=O)NCc2cccnc2)c2ccccc2)cc1	260725506	XJVJRGDANGXLCE-HKBQPEDESA-N	586.714	3.938	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	260787032	LYDPLKGALVLSRN-JOCHJYFZSA-N	517.692	3.882	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	260978173	ARKSXXFPWRDIGZ-MOPGFXCFSA-N	538.508	3.856	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	408626329	WNECXKQCWQNWOI-UHFFFAOYSA-N	525.627	3.604	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1OC	408636706	TZHCPNMWIZLYAP-UHFFFAOYSA-N	563.028	3.982	0	40	KHAB	
Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1	408659525	SSOCJDZRKKTXNV-LBPRGKRZSA-N	543.201	3.740	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1	408713826	AAQHUBFYYWRICR-UHFFFAOYSA-N	548.712	3.557	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408755565	QUQLELQHBMDIPQ-OGEXXFCLSA-N	614.676	3.887	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(C)=O)cc4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408983494	KRNCIQNUAWLTLX-ORVZPOCUSA-N	556.596	3.990	0	40	KHAB	
COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)O)c(OC)c4)c(=O)n32)ccc1C	408987826	YUTHFFGWQYRMFT-DLJDGCESSA-N	599.665	3.663	0	40	KHAB	
CC[C@@H](C)Oc1ccc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1Cl	409012805	KYPQYKVOOODCJC-JVDNRXPZSA-N	512.994	3.885	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1	409015447	NCNXTVUAZYTGKG-AQIZGWBQSA-N	506.624	3.842	0	40	KHAB	
CCOC(=O)COc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	409030603	GLUYVGHWVQRFMH-OKHDLRRMSA-N	688.755	3.844	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	409037428	CIJJGHYSUYUCLT-SFKHYTNKSA-N	624.712	3.546	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(Cl)cc1	409094555	DRNBVASVKMPJEJ-NLZIUFDSSA-N	526.058	3.774	0	40	KHAB	
Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)c(C)c1	409163825	YJPIITASMCSZJI-NRFANRHFSA-N	515.566	3.719	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	409355931	FLUAISOWONOSIX-CQSZACIVSA-N	501.996	3.960	0	40	KHAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21	409387710	JMYJNQLCPFHQLN-DHJMZRGKSA-N	573.671	3.824	0	40	KHAB	
CCc1nccn1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)c1	585282148	YIRCCBIWODNZRP-BDYUSTAISA-N	500.039	3.945	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)c2cc(Cl)ccc2OC[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O	643587356	AZJVUSLXPGDNOH-RJGXRXQPSA-N	500.039	3.745	0	40	KHAB	
COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)o2)cc1	931315	UCYDXSXDLRVWON-UHFFFAOYSA-N	502.618	3.574	0	40	KHAB	
COC(=O)[C@@H](C)Sc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4	1812477	AZIFRKXHAIJRRW-CXAGYDPISA-N	514.629	3.854	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	2049488	MMDPCPJPTJRWJM-IZZVBFKTSA-N	584.650	3.798	0	40	KHAB	
COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OC(C)=O	2173900	QHZXPLFFWZBTKY-RWTNITNYSA-N	541.025	3.774	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2c1CCN(C(C)C)C2	3007167	UTELMMIQAVYYCK-HDICACEKSA-N	549.715	3.742	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)cc2c1	6133951	QLIXTRLLOHZKEE-CUBQBAPOSA-N	543.672	3.621	0	40	KHAB	
CC(C)(C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21	8694408	IIOSHYCDHUDGKO-UHFFFAOYSA-N	530.604	3.853	0	40	KHAB	
Nn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1cc(-c2ccc(F)cc2)n[nH]1	9510713	FVASJPYDOVGGBZ-UHFFFAOYSA-N	506.336	3.821	0	40	KHAB	
CCOC(=O)c1ccccc1NC(=O)CSc1nc2cn(CC)nc2c(=O)n1CCc1ccccc1	9940175	BMKFWQVAUWXWFC-UHFFFAOYSA-N	505.600	3.763	0	40	KHAB	
O=C(OCCN1C(=O)[C@H]2[C@@H](C1=O)C13c4ccccc4C21c1ccccc13)c1ccccc1Br	12560687	XLFQHNPFVBBOCJ-PRSBGKBPSA-N	500.348	3.820	0	40	KHAB	
CC(=O)N[C@H](Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	13565743	XXPVGEWDYPGXFG-MUUNZHRXSA-N	521.683	3.980	0	40	KHAB	
CC[C@@H](Oc1ccccc1F)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1	16736728	JOEUZZRVQKZPHE-HXUWFJFHSA-N	505.593	3.766	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4F)CC3)cc2c1	19940617	JFEKUQZANPGNBE-VWLOTQADSA-N	503.582	3.689	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1cccc(OC)c1	100263157	BTQGEHNCWVKWAP-RFZPLYKNSA-N	556.640	3.961	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	100370547	RRJCYXYFFLLAMJ-VWNXMTODSA-N	534.592	3.757	0	40	KHAB	
COc1cc2c(cc1OC)[C@H](C1C(=O)CC(C)(C)CC1=O)N(C(=O)CSC(=S)N1CCCC1)CC2	100686057	IFHKUJJUPUTTRQ-XMMPIXPASA-N	518.701	3.818	0	40	KHAB	
O=C(CN(C(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccccc1	102539217	MZHLQFKDBBJKOL-OQQNJPJOSA-N	541.604	3.782	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222580916	QDVWMTCOJQLDOM-ISKFKSNPSA-N	501.693	3.834	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222743614	NRKKEFBNGYLXNU-MUUNZHRXSA-N	586.705	3.990	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223005411	JBWFRYORYBTZAJ-HNNXBMFYSA-N	575.323	3.531	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223179597	JTEZGDMGGYMPTI-QZTJIDSGSA-N	582.517	3.666	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223308677	GRHGWTQQJFPULG-NRFANRHFSA-N	528.458	3.515	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223482624	NQQHNGFULCOJNJ-SANMLTNESA-N	583.682	3.877	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224215189	DGHTTZZTPKNSDR-XMMPIXPASA-N	529.703	3.944	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224492036	MMDIVIATLYIERR-FQEVSTJZSA-N	560.500	3.720	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(I)cc1	224549471	YMHYNHBLYGCOOZ-HXUWFJFHSA-N	510.372	3.622	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224650466	OGMMYVKHTXHGSY-VWLOTQADSA-N	515.676	3.543	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)s1	224963094	JTXJNEQFKKMAAV-UHFFFAOYSA-N	527.049	3.675	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226055462	AIJCGNVIVQUZOI-UHFFFAOYSA-N	597.759	3.659	0	40	KHAB	
O=C1[C@H]2[C@H](C(=O)N1CCc1ccccc1)[C@]1(N[C@H]2[C@H](O)c2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc21	230039297	ZVRKSGWNODBANZ-SFSKKXLLSA-N	536.415	3.690	0	40	KHAB	
CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21	245230772	YMYVQTOIKWHCPT-UKWMHNODSA-N	510.587	3.655	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3c4ccc(Br)cc4C[C@H]3C)C2)c1	260728431	BCRUZJGUNXKXEU-HZPDHXFCSA-N	523.449	3.845	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl	260752599	DCBUUSIDTNDPQT-LJQANCHMSA-N	536.094	3.899	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260978233	ASVKYOPZVMGOCA-QGZVFWFLSA-N	554.507	3.556	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	261048341	ZOMJHXZCWWTMHG-OFNKIYASSA-N	533.691	3.500	0	40	KHAB	
COCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc2cc(Br)ccc21	408572964	AWDOBALQIDRRHY-UHFFFAOYSA-N	528.190	3.796	0	40	KHAB	
COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl	408587884	COMQKSOUKWSQDD-UHFFFAOYSA-N	533.002	3.906	0	40	KHAB	
COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccccc2N(C(=O)c2cnccn2)C1(C)C	408734886	GQYHQIHWEMRMRQ-UHFFFAOYSA-N	655.732	3.708	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408762213	DHOKGLZJPBIUAP-GBIJUZDQSA-N	584.650	3.878	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1	408829069	NVQATQDKDDHWEA-KROVIPFCSA-N	558.587	3.538	0	40	KHAB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)Nc1ccccc1)=C(C)N=2	409022691	PJQRZZKIKNNBAE-SEMWCAJOSA-N	547.640	3.865	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1I	409039430	RACZURNTMISALB-JPFXZVHCSA-N	758.372	3.949	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O	409228739	DLIBHEHEVVSVDH-HYARGMPZSA-N	544.564	3.561	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)CSC(Nc1ccc(F)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O	409369459	BVDWYMYDACJAKU-UHFFFAOYSA-N	535.395	3.942	0	40	KHAB	
Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)CCCOc3ccccc3F)CCO2)ccc1Cl	585284229	HPXOAVRHJUIMRO-LJAQVGFWSA-N	562.082	3.787	0	40	KHAB	
COc1ccc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)cc1OCCCn1ccnc1	2037931599	YNMVTOQHZVNUOM-AREMUKBSSA-N	502.011	3.657	0	40	KHAB	
COc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(=O)(=O)c2ccc(F)cc2)cc1	9392300	RSKAHOSXSUYHOV-QHCPKHFHSA-N	503.577	3.746	0	40	KHAB	
COc1ccc(NC(=O)CN(C)C(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)cc1	12540374	BQCNWQMTBKVUQG-UHFFFAOYSA-N	504.996	3.541	0	40	KHAB	
CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2cccnc2)cc1	13030848	KSJRPJDZCDBJJK-HHHXNRCGSA-N	513.602	3.722	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4cc(C)ccc4C)CC3)cc2c1	19973257	NXKCFXMBLITZBD-RUZDIDTESA-N	501.635	3.807	0	40	KHAB	
COc1cc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)cc(OC)c1OC	38145824	LCSBRGUCFQAFPE-QHCPKHFHSA-N	540.642	3.588	0	40	KHAB	
COc1cccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5Cl)sc4n3)CC2)c1	41085795	HPGIDJHJYDRONX-UHFFFAOYSA-N	511.007	3.830	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	59853058	IYMGJOWGSMJQMI-QHCPKHFHSA-N	586.051	3.526	0	40	KHAB	
CCOC(=O)C1=C(CN(CCc2ccc(OC)c(OC)c2)C(=O)c2ccc(OC)cc2)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2	98008962	UGPWGEVHNWTKFU-SSEXGKCCSA-N	617.655	3.997	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccc(OC)c2OC)cc1	100626434	JAFMUIBZDIRNAZ-MUAVYFROSA-N	573.650	3.522	0	40	KHAB	
CCOC(=O)c1c(N2C(=O)[C@@H]3[C@H](Cc4ccccc4)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)sc2c1CCC2	101325758	JGIADVWTMSGSDA-IEGWVXRMSA-N	541.629	3.581	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	103024395	MUSDFJITWROBKZ-LGUFXXKBSA-N	594.690	3.803	0	40	KHAB	
CN(c1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(N(C)S(=O)(=O)c4cccs4)cc3)CC2)cc1)S(=O)(=O)c1cccs1	150437071	DSBIFNBRYVLDFD-UHFFFAOYSA-N	704.874	3.588	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222452120	GWVGBEFRBDFHRM-VWLOTQADSA-N	517.692	3.882	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222490493	TWQLMLRFVLOOGL-DEOSSOPVSA-N	516.708	3.557	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	222517876	YNJCMXLZNQLOLY-RDPSFJRHSA-N	517.692	3.746	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	223124260	HDJBJONTABKWSP-IBGZPJMESA-N	500.448	3.621	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223283450	AZIWMIFSTSTYSE-PMERELPUSA-N	529.681	3.716	0	40	KHAB	
CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223299243	RTMPBNOEXQNRMJ-GDLZYMKVSA-N	551.709	3.761	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223435450	SUIBQVBGRSXDLN-AREMUKBSSA-N	583.707	3.770	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223960084	VMLIDYJIUIDGRL-QHCPKHFHSA-N	524.083	3.838	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	224776488	NVKMEZRQYLUUJI-NDEPHWFRSA-N	581.735	3.943	0	40	KHAB	
Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)cc2)S(C)(=O)=O)c1	224855489	OPXLYXCXGNSTFZ-UHFFFAOYSA-N	515.657	3.918	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCCC2)cc1)c1ccc(I)cc1	224949920	HTKDVVLSFGFODJ-UHFFFAOYSA-N	513.401	3.686	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225072381	BFZUMZKHCSVVGT-QZTJIDSGSA-N	512.047	3.886	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225340218	GLKKPFUXBZLKGK-MHZLTWQESA-N	557.713	3.920	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225379043	FWPFIHQDZPFYLD-MHZLTWQESA-N	595.718	3.995	0	40	KHAB	
O=C(O)[C@@H]1Cc2c([nH]c3cc(-c4ccc5c6c([nH]c5c4)[C@@H]4CCC(=O)N4[C@H](C(=O)O)C6)ccc23)[C@@H]2CCC(=O)N12	226327357	SLJZXEUQNITRKF-ZJZGAYNASA-N	538.560	3.662	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261046893	ZJNGILOQHHWGKK-CVDCTZTESA-N	523.099	3.675	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1	408639635	GJQOLHZUDFTTQB-CVURWPNZSA-N	521.367	3.719	0	40	KHAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cc(OC)ccc2OC)C1	408661793	OLMVSKXBKVAAHM-HNNXBMFYSA-N	505.365	3.564	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4ccccn4)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	408993321	VNNIUCOIZGTOGO-IJKLPWTBSA-N	593.683	3.963	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	409101022	OMYJHXCRYMIOET-DPUDNOKTSA-N	608.698	3.754	0	40	KHAB	
Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(N(C)C)cc2)cc1	409382018	JVIVYGGJRWYTSN-DNQXCXABSA-N	504.539	3.844	0	40	KHAB	
C[C@@H](Sc1nnc(O)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(Br)cc1Br	514293282	SPKIZCIITGRBPH-KOLCDFICSA-N	506.220	3.807	0	40	KHAB	
NC(=O)C[C@@H](c1ccccc1OCCc1ccc2c(c1)CCO2)c1oc(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O	524732035	URPPHEWURHCWMY-AGJHTDJMSA-N	623.706	3.690	0	40	KHAB	biogenic
COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCO[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1	585284323	HUJQFGWVDYLYKJ-PMERELPUSA-N	616.136	3.643	0	40	KHAB	
CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)CCCn2cncn2)Cc2cc(F)c(F)cc21	643554323	PKXVWFRFXHBCEJ-UHFFFAOYSA-N	510.589	3.624	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(OC)cc2)CCC(=O)N[C@@H](Cc2ccccc2)C1=O	643913152	HVESLKOIDGAIJY-KYJUHHDHSA-N	614.743	3.639	0	40	KHAB	
Cn1c(=O)c2c(nc(SCC(=O)Nc3cccc4ccccc34)n2Cc2ccc(F)cc2)n(C)c1=O	798877	UCVNTOCZBJTJBR-UHFFFAOYSA-N	503.559	3.505	0	40	KHAB	
COC(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1	918432	RTRFPTRSJHYOEK-UHFFFAOYSA-N	506.580	3.757	0	40	KHAB	
COc1cc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@H]3C23C(=O)OC(C)(C)OC3=O)ccc1OC(C)=O	2427695	YVVHXEQKDFVAFJ-SGNDLWITSA-N	548.592	3.915	0	40	KHAB	
COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCc4ccccc43)c2)cc1Cl	3525663	QCCSTJJPZFVVLR-UHFFFAOYSA-N	545.013	3.928	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)cc1	6075036	NAOKRZVLMBBCES-MHZLTWQESA-N	576.654	3.686	0	40	KHAB	
COC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)sc2c1[C@@H](C(=O)OC)CC2	8386307	OYXUWGYYXBEBBP-VIFPVBQESA-N	528.377	3.778	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21	8676819	QKUIXNLJDMPHOI-AREMUKBSSA-N	502.619	3.853	0	40	KHAB	
CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3cc4ccccc4oc3=O)scc12	9381717	DEEQWENJBQPHGC-UHFFFAOYSA-N	517.519	3.991	0	40	KHAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)c2ccccc2)cc1	12477811	YZPXMXGGGOOOMU-XMMPIXPASA-N	502.575	3.939	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=S)NC(=O)c2ccco2)ccc1N1CCCC1	12561722	QYDLNOHNKGLWML-UHFFFAOYSA-N	500.602	3.816	0	40	KHAB	
C[C@@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)cc1	12924734	SKGYKEUPUZRKQZ-MRXNPFEDSA-N	509.422	3.658	0	40	KHAB	
Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(C)c1	13128463	VWKAWAHXKQHCBG-UHFFFAOYSA-N	506.525	3.540	0	40	KHAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H](CC(C)C)N1C(=O)c2ccccc2C1=O	13131681	UHOMOZJRCDSYDI-HSZRJFAPSA-N	509.603	3.970	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1	13141205	HKKLXXVKYSDOGE-UHFFFAOYSA-N	504.605	3.653	0	40	KHAB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)cc2)C1	14360847	XEOFMCUVAVIYNQ-OKILXGFUSA-N	500.404	3.851	0	40	KHAB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC	17527576	QMRQTGHCJRDBGC-MDWZMJQESA-N	579.631	3.609	0	40	KHAB	
COc1ccc(NC(=O)CSCc2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1	19934325	ZQVHDYFHEBJBGO-UHFFFAOYSA-N	505.445	3.895	0	40	KHAB	
COc1ccccc1N1CCN([C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2C(C)(C)C)CC1	20083363	LNBJDIUKWMALGW-VWLOTQADSA-N	501.635	3.807	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1cccc2c1CCCC2	20097782	MOQCUKDHGFYDOW-QATCLMTPSA-N	527.662	3.872	0	40	KHAB	
O=C(O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1	20463349	ZYVFTORYQYCNAG-GOTSBHOMSA-N	504.631	3.539	0	40	KHAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1C	22247286	HEIXOKLFOBPKMB-AREMUKBSSA-N	521.683	3.859	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCc2cccc(Cl)c2)c1	27100836	ALYRIVJLTBFNKO-QFIPXVFZSA-N	501.004	3.789	0	40	KHAB	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(S)n2-c2ccccc2Cl)cc1	28048129	PQOQOVFQWUOXRK-UHFFFAOYSA-N	508.069	3.950	0	40	KHAB	
COc1ccc(OC[C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1	30755232	RNDKXHRRZKEHFJ-QGZVFWFLSA-N	525.465	3.583	0	40	KHAB	
CCOc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)ccc1O	38145740	MXEHRRSHHCACLF-ZTOMLWHTSA-N	543.624	3.914	0	40	KHAB	
COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)s3)c(N)n2)cc1Cl	45925058	XZQQXRWUXFAZNV-UHFFFAOYSA-N	505.430	3.999	0	40	KHAB	
COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2cc(Br)ccc2Cl)c1	57327515	NFTSNGREVWKKQI-UHFFFAOYSA-N	512.813	3.853	0	40	KHAB	
CCOc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OCC)c(C)cc3OCC)CC2)c(OCC)cc1C	97977099	ZDLIVDVLYCVAJI-UHFFFAOYSA-N	584.757	3.984	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccc(OC)c2OC)cc1OC	100336975	VHWGZDHVUCTGAL-LGGPFLRQSA-N	589.649	3.535	0	40	KHAB	
CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccc(OC)cc3)C(=O)N12)C(=O)NCc1ccco1	102741055	FCEMGAMSJARACU-BJKOFHAPSA-N	559.648	3.781	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	140118727	FPTLBVZTKDJNSA-UHFFFAOYSA-N	535.047	3.963	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)c2ccccc2O1	222801113	LGJUUORBAPYEIC-HSZRJFAPSA-N	530.986	3.795	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223149395	ATNHSQZUWZIZNG-SANMLTNESA-N	525.646	3.676	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223203191	PEDJPALLTKHCAG-AREMUKBSSA-N	525.646	3.676	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223795910	VKBBKJGJMVSHNX-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223813346	WJGVLAPFCNDUEU-QFIPXVFZSA-N	603.498	3.920	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223861266	DWQSQQZIXUZAJH-ZDUSSCGKSA-N	522.401	3.591	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224095268	XIROGFLANRVCIT-GOSISDBHSA-N	524.058	3.764	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	224099270	QRLVFDRRJZXUTO-SFHVURJKSA-N	568.534	3.946	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	224605755	WWZAZRIVXCWOCZ-DEOSSOPVSA-N	501.693	3.903	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224642432	FZMOKCGQUBGFFR-RUZDIDTESA-N	501.693	3.957	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1Cl)c1ccc(I)cc1	224722914	FOWSNMLIVUVZDF-UHFFFAOYSA-N	536.819	3.686	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	225005282	FAJBRSWQMMQDCH-QFIPXVFZSA-N	517.692	3.802	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225216523	MGFRDONVODFHPC-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225223736	KGPAHSMXAMQHQH-QZTJIDSGSA-N	512.047	3.886	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	225382706	OAUDUSXEOSKWPW-LJQANCHMSA-N	560.072	3.716	0	40	KHAB	
CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1ccc(OCc2ccccc2)cc1	225631241	XMQLNHMOZOGGNO-UHFFFAOYSA-N	508.640	3.896	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225675867	SKJKIWPSCXYMMX-IBGZPJMESA-N	554.109	3.845	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(OCc4ccccc4)cc3)c3sc(=O)[nH]c3S[C@H]12	245225657	BBDDYYAZHPSNEG-AWOLDDKUSA-N	548.642	3.573	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	260713415	DGIJHAFLXFXHBP-RUZDIDTESA-N	517.692	3.964	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260933224	BOPRMYLTYGOASS-GOSISDBHSA-N	522.067	3.591	0	40	KHAB	
CCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1	408582790	XTWKXZDRPJLPBJ-IBGZPJMESA-N	501.539	3.736	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl	408597461	WNEHWGQNRTWSRW-UHFFFAOYSA-N	602.109	3.934	0	40	KHAB	
CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)c(C)c3)CC2=O)cc1	408653956	FSQMZRZDKJZDKP-QOPPVXJCSA-N	526.589	3.910	0	40	KHAB	
CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1	408711044	PWDKWKQNZHPORD-UHFFFAOYSA-N	553.681	3.955	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc5c(cc4Cl)OCO5)c(=O)n32)cc1	409032250	MCOIWIAFAIJZNJ-SPVXFMEISA-N	541.025	3.968	0	40	KHAB	
CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccccc1Cl)N1C(=O)c2ccc(C(=O)OCC(=O)c3ccccc3Cl)cc2C1=O	409175893	DFNGHTVEGCMGRS-DEOSSOPVSA-N	660.484	3.859	0	40	KHAB	
COc1cc(C2=N/C(=C\c3ccccc3OC(=O)c3ccc4c(c3)OCO4)C(=O)O2)ccc1OC(C)=O	409191432	HFTZMPFHDVVFEW-ODLFYWEKSA-N	501.447	3.913	0	40	KHAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)cc1OC	409196336	TYSFJOBPBYSUMZ-UHFFFAOYSA-N	574.099	3.606	0	40	KHAB	
COc1cc(C(=S)N2CCN(C)CC2)cc(I)c1OCC(=O)Nc1cccc(C)c1	409262592	IZWRVKNVOSRGPN-UHFFFAOYSA-N	539.439	3.549	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3Cl)n2C)c1	409354988	BARFBOCKLZBZOE-CQSZACIVSA-N	501.996	3.867	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(Br)ccc3O)n2-c2ccccc2)cc1	409412395	VZWIXQMLNQDILG-UHFFFAOYSA-N	560.455	3.781	0	40	KHAB	
O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1	643583898	OFJAMYQHIMQZEA-UHFFFAOYSA-N	570.756	3.698	0	40	KHAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(F)cc2)cc1	6134468	LEWKCOXNAOLKGX-QFIPXVFZSA-N	527.622	3.518	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3Br)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	6545034	SMNRSUVYAUPXIV-IZBTWGKQSA-N	603.491	3.595	0	40	KHAB	
Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2cccs2)c1	9193693	DAUHZEHAZNXDMN-AMGIVPHBSA-N	517.655	3.909	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](C(=O)NC2CCCC2)c2ccco2)c1N	12703612	PJVOBYBMFJIWLO-SFHVURJKSA-N	521.521	3.883	0	40	KHAB	
Cc1cccc(N2CCN(C(=O)c3ccc(NC(=O)C[C@@H]4SC(N5CCCC5)=NC4=O)cc3)CC2)c1C	13129841	NZJXQKBXHUFTCL-DEOSSOPVSA-N	519.671	3.688	0	40	KHAB	
C[C@H](CNC(=O)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1)Cn1ccc(C(F)(F)F)n1	13640619	YTXZCEBXQPNDHW-LLVKDONJSA-N	501.391	3.768	0	40	KHAB	
CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	38139516	ZMYFKGXZLCRHJH-UHFFFAOYSA-N	545.036	3.701	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)cc2)n1	59924715	DGZPUDJZUIRKOP-UHFFFAOYSA-N	537.623	3.947	0	40	KHAB	
COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(O)nc(SCC(=O)Nc2ccccc2)n(-c2ccccc2)c1=O	97950981	DFVQZBKWXKQTEM-HSZRJFAPSA-N	545.573	3.946	0	40	KHAB	
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1	97981492	BDYDDNWBOYILTP-UHFFFAOYSA-N	543.667	3.545	0	40	KHAB	
COc1ccc2cc([C@@H](c3nnnn3CCc3ccccc3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1	100342348	QUNQIHDBYSFDHM-NDEPHWFRSA-N	539.615	3.817	0	40	KHAB	
COc1ccc(CNC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)cc1	100406878	WAOUOKMCQXKNPY-UHFFFAOYSA-N	536.391	3.812	0	40	KHAB	
O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(=O)n(-c3ccccc3)c(=O)n(Cc3cccc(F)c3)c2c1	101432405	QQAPXZNJIVYQOG-UHFFFAOYSA-N	523.520	3.999	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105515288	XAJCIYLTBFWAGS-JAYSWQADSA-N	536.650	3.850	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)c(OC)c1	108215816	NUVRJGMPQZHVED-INIZCTEOSA-N	568.073	3.951	0	40	KHAB	
O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O[C@@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)ccc12	150339896	MZPMSLSINDGEPM-BAMFCIFCSA-N	649.718	3.641	0	40	KHAB	
COc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2CCCC(=O)NCc2ccc3c(c2)OCO3)OCO4)c(OC)c1	150423862	JJRFDOSACMXPPD-UHFFFAOYSA-N	634.667	3.699	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	224074746	LIDGQGSEFVSOQR-HSZRJFAPSA-N	537.682	3.628	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(OCc2ccccc2Cl)c1	224481902	KFJZKLAERWRAGC-UHFFFAOYSA-N	531.030	3.749	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224491426	IMCCWHVKJCBERK-NRFANRHFSA-N	530.474	3.712	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224497064	NJRQHYRUJYDRMU-GOSISDBHSA-N	528.502	3.991	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224826934	MKNJDRVMCBWCSY-MRXNPFEDSA-N	544.899	3.812	0	40	KHAB	
CCOc1ccccc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(Cl)cc1	225248328	QZAFUHHDIAWSTK-LJQANCHMSA-N	517.003	3.890	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225438180	HBPZSBPWIRWKMD-MRXNPFEDSA-N	517.545	3.554	0	40	KHAB	
CCOc1ccc(-c2noc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc1	225557063	IBTVQHHHGNSRSG-KRWDZBQOSA-N	504.996	3.506	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225707654	WTNFGHWEVJVDIQ-SFHVURJKSA-N	564.502	3.563	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1	226032442	MOJNBQGLBSUCIQ-UHFFFAOYSA-N	536.075	3.695	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)Cc2ccccc2)cc1Cl	226051408	YKBIEDPSMPOIMS-UHFFFAOYSA-N	566.101	3.737	0	40	KHAB	
COC[C@@H]1O[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)C=C([C@@H]4CC[C@H]5[C@]6(C)CC[C@@H](C(C)(C)O)O[C@H]6[C@@H](O)C[C@]45C)CC[C@@H]3O2)[C@H](NC(C)=O)[C@@H](O)[C@H]1O	247971602	YRWXPMXSOIZLLX-WZUCBNPTSA-N	707.946	3.775	0	40	KHAB	biogenic,in-vitro
CCN(CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(Br)cc1	260743430	PQIXYAHWIIAGGX-XMMPIXPASA-N	572.481	3.570	0	40	KHAB	
CO[C@H]1C=CC=C(C)C(=O)Nc2cc(O)cc(c2O)[C@H](OC)[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@@H]1OC(N)=O	299807119	QCXSABHHRSWSID-UKHYHDJGSA-N	562.660	3.703	0	40	KHAB	biogenic,in-vitro
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)cc1	408691294	ZGBNIKGUQQSMQR-MCWSDJLFSA-N	516.550	3.751	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc2c(c1)OCCO2	408703509	TWGBBQAGEURDRY-UHFFFAOYSA-N	610.508	3.816	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1	408833218	RZHTYXUDSSJUKS-QUYTYNJFSA-N	594.995	3.936	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(C)cc3)c2=O)=N1	408873069	MOLPSBIIBAGQCW-GJFKPFFXSA-N	506.624	3.904	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1	409128660	SYFBPKYRGCBIFZ-FYJGNVAPSA-N	604.479	3.679	0	40	KHAB	
O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccc(I)cc1	409219434	QMKAFVLBYWNKLE-UHFFFAOYSA-N	526.286	3.887	0	40	KHAB	
C[C@H](C(=O)NCc1cn(C[C@@H]2CC(=O)N(Cc3ccccc3)C2)nn1)c1cccc(C(=O)c2ccccc2)c1	1889303163	ZUIPZWYWVHUYTQ-LADGPHEKSA-N	521.621	3.978	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCN(c3ccc(F)cc3)CC2)cc1	6281720	UVYZUUNKLCPEHP-NDEPHWFRSA-N	539.615	3.931	0	40	KHAB	
CCCCOc1ccc(NC(=O)[C@H](CCSC)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	9033961	SQYIAIOWZXIXEK-QTEQDKRBSA-N	512.676	3.916	0	40	KHAB	biogenic
CCOc1cc(/C=C/C(=O)OCC(=O)NC(=O)NCC(C)C)ccc1OCCOc1ccc(F)cc1	12541822	FOVYPEXGHHOKDT-WUXMJOGZSA-N	502.539	3.720	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)sc(C)c1C	12659973	XLRRJSXCTDSBIM-UHFFFAOYSA-N	526.608	3.651	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	16399295	CIHDPQNJNILBMJ-UHFFFAOYSA-N	511.566	3.654	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1	19855983	SGWLOLYYFNYUIP-UHFFFAOYSA-N	516.959	3.747	0	40	KHAB	
COCCNC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(SCC(=O)c3ccc(OC)cc3)nc2c1	32944283	NAYZBYILJSIDRT-UHFFFAOYSA-N	517.607	3.805	0	40	KHAB	
CC(C)(O)CC[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	38140887	GHZYCHXISZLQFT-ZJDBVRRLSA-N	584.750	3.719	0	40	KHAB	biogenic
COc1ccc([C@]23C=C4[C@@H]5C[C@]6(O)C[C@H]7N(CC[C@]57c5ccc(OC)c(OC)c5)[C@@]4(C[C@@H]2NCC3)O6)cc1OC	100069316	FOAPBJMMOXYHAN-GHNHDMORSA-N	546.664	3.502	0	40	KHAB	biogenic,in-vitro
CCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(C4CCN(C(=O)OCC)CC4)CC3)C2=O)cc1	100227738	OWKKIVXWFQEHHJ-DEOSSOPVSA-N	513.635	3.856	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N	100284383	FGYJPJWXAPDGIR-JOCHJYFZSA-N	539.589	3.529	0	40	KHAB	
Cc1cccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC2CCCCC2)c1C	100294619	RHWHPZIUMAVLTH-MRYREAQLSA-N	541.670	3.590	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)[C@@H](C(=O)NC2CCCCC2)c2c[nH]c3ccccc23)c1N	100325659	NYDVTTZAHMAIOG-XMMPIXPASA-N	560.636	3.871	0	40	KHAB	
CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)cc2)cc1	100335185	PYQPJKNRHGLVTH-SVEHJYQDSA-N	543.624	3.908	0	40	KHAB	
O=C(CSc1ncc(S(=O)(=O)c2cccc(Cl)c2)c(=O)[nH]1)Nc1ccccc1Br	101511641	RJLNLUAKQWDHDL-UHFFFAOYSA-N	514.810	3.749	0	40	KHAB	
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@H]1[C@@]1([C@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)N(c2ccccc2)N=C1C	221965779	GITWQMAQKZXVPJ-DIIXFEDBSA-N	598.641	3.720	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223033497	VTKSCXXQGALTIF-GOSISDBHSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223193267	QEDAHPPAJCIKKK-MHZLTWQESA-N	521.683	3.846	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	223202935	JVSTWCNLKALIEJ-XMMPIXPASA-N	541.645	3.891	0	40	KHAB	
CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223440220	DCYBCWUSKGWXAP-HKBQPEDESA-N	627.735	3.538	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224291955	BLUNTIBFWLQKNK-FQEVSTJZSA-N	518.438	3.842	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	224503365	OSOOOCAIXMNICD-QFIPXVFZSA-N	515.720	3.982	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2cccc(C)c2)cc1	224711073	HEQRPYQOAJPINW-UHFFFAOYSA-N	507.656	3.647	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	224849892	MONUJDGFYXPFAE-OAQYLSRUSA-N	511.619	3.965	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225269264	ACFCXBGMSHZUQD-OAQYLSRUSA-N	516.010	3.718	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	225374644	VTXCYTZZEDLAIB-FCHUYYIVSA-N	517.692	3.882	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225622705	CQYFFGGKYUJJLW-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccccc1	225850451	NWKVLZLFSDPKGL-GOSISDBHSA-N	513.641	3.638	0	40	KHAB	
Cc1noc(C)c1CCC(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)CC1	257316441	VFPDBJHIHIWFBX-UHFFFAOYSA-N	517.070	3.729	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260817822	WLXDVMKCQJUQAX-GOSISDBHSA-N	568.534	3.864	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260825508	ZJRBZNOVRZEPHH-GOSISDBHSA-N	552.093	3.599	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	261041690	YSQINUBVUOORNM-SFTDATJTSA-N	533.691	3.582	0	40	KHAB	
O=C(NCc1ccccc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1	408694924	KAHNSMOVCUSQBR-UHFFFAOYSA-N	509.603	3.936	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408825988	SHUOBDBUNOUOKV-VZIOXZNFSA-N	632.476	3.645	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC(=O)O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408828846	OCOWPLAYUQJALQ-GXPYYPFNSA-N	615.502	3.731	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C\c3ccc(C(=O)O)cc3)c2=O)=N1	408837396	DSGJKVNTFZBGBH-FCKOQQNDSA-N	513.550	3.711	0	40	KHAB	
CCOC(=O)COc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	409029825	BPGRJFYMDFTQMK-ZBXXMNEPSA-N	585.476	3.503	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409269544	CMSUBYMIHBNZQY-JRXNCPAPSA-N	578.672	3.658	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409335290	LHYAXMVJUKCSJM-YOURIZNBSA-N	571.449	3.607	0	40	KHAB	
CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)C2(C(=O)OC3(CCCCC3)OC2=O)[C@H]2c3ccccc3C=NN12	2230705	GCOAZBKRJLGGAY-DSNGMDLFSA-N	548.592	3.870	0	40	KHAB	
CC(=O)c1cccc(-n2c(=O)c3c4c(sc3n(Cc3cc(C)ccc3C)c2=O)CN(C(C)=O)CC4)c1	2693331	QFKWEJUWCDZPSG-UHFFFAOYSA-N	501.608	3.986	0	40	KHAB	
COc1ccc(-c2csc(NC(=O)COC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)n2)cc1	3222545	SITFGWGIDJHUAP-UHFFFAOYSA-N	515.613	3.789	0	40	KHAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)CC)c2ccc(O)cc2)cc1	6822018	HTIBRWJSFDAJDL-NRFANRHFSA-N	509.632	3.785	0	40	KHAB	
COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC(=O)c2cccc(N)c2)[C@@H]1OC	8615074	FRSQLYLPCVXIIP-PPQKUGGOSA-N	533.625	3.728	0	40	KHAB	
COc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)N2NC(=O)c2ccncc2)cc1	8691566	DGDACMHOPGMUMR-HXUWFJFHSA-N	528.352	3.908	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)cc1	12703052	RSHNRIYZLVFTTN-MHZLTWQESA-N	526.597	3.893	0	40	KHAB	
CC[C@H](Oc1ccccc1F)C(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CC[C@@H](C)C2	16806198	LSKOVUQFPQZCOW-RKVPGOIHSA-N	508.637	3.725	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NN/C=C2/C(=O)N(c3ccc(C)cc3)C(=O)c3ccccc32)nc1	32709447	POCJQCRUQCWMPX-HAVVHWLPSA-N	505.600	3.565	0	40	KHAB	
O=c1[nH]c(CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)nc2cc(C(F)(F)F)ccc12	53392361	VTZOVPDHEKADBU-UHFFFAOYSA-N	521.348	3.755	0	40	KHAB	
COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(I)ccc2Cl)c1	57333553	QCFRLZKSJCIFPI-UHFFFAOYSA-N	500.720	3.820	0	40	KHAB	
CCCn1cc(C(=O)N(C)C2CCCCC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1	67337343	RYTJWXHZVGGVJN-UHFFFAOYSA-N	508.088	3.862	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)c1	102968518	FJAXDJJRXMOWRN-UHFFFAOYSA-N	599.175	3.634	0	40	KHAB	
CN(c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1	102976352	OJAMGTOHMOXSSV-UHFFFAOYSA-N	564.085	3.967	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)c(C(=O)OCC)c1C	103135239	ADJOUOPHGGNQDF-UHFFFAOYSA-N	562.666	3.920	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H]1CC2(CCCCC2)Oc2ccccc21	222652241	FPPITLIINHFVBN-DEOSSOPVSA-N	528.671	3.992	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	222847175	QOGJCIPCMQSLEH-NRFANRHFSA-N	523.655	3.616	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223066370	XPXVKCYWPBDUIG-RUZDIDTESA-N	553.681	3.761	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223817189	ZJRBZNOVRZEPHH-SFHVURJKSA-N	552.093	3.599	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224331015	DOUSTQBLZDQQFN-HXUWFJFHSA-N	591.899	3.654	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224645039	MVFCBULZTKNUSS-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224686509	FVBLVRPZGALKQG-IBGZPJMESA-N	503.640	3.630	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224691251	PCUQUHZBPUYKJQ-QFIPXVFZSA-N	552.093	3.804	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224890269	RBPCAVCRCHPMKW-RUZDIDTESA-N	586.110	3.999	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225085474	ZLMDYBCUWYMANC-XMMPIXPASA-N	543.686	3.746	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225224241	SEKUWUHGKJSOHJ-DLBZAZTESA-N	542.471	3.686	0	40	KHAB	
COCCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1	225448979	ACRVOTIFRJRFAQ-UHFFFAOYSA-N	544.442	3.664	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	225690102	LAWCVJIAUQZEQO-QFIPXVFZSA-N	583.682	3.777	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@H]3[C@H]2Sc2[nH]c(=O)sc2[C@H]3c2ccccc2)cc1	245228800	FSZDTZYDUGCYOV-MGYFQLOVSA-N	531.659	3.857	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1	408614206	ZSVLNGNADMWDPX-UHFFFAOYSA-N	528.558	3.537	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)c(C)c3)CC2=O)cc1	408660821	LOPWHNOZFNRXKL-QJRGJTDGSA-N	512.562	3.520	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3c(O)ccc4ccccc34)c2=O)=N[C@@H]1c1ccc(O)c(OCC)c1	408731769	MYWRKCYODSUWNA-LMSRTUJASA-N	530.602	3.870	0	40	KHAB	
COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)c1	408978470	IOHHCWNSOQBLEB-UHFFFAOYSA-N	500.573	3.551	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1ccccc1OC(C)C	409012030	HEBHMTHLMDGZHY-JAYSWQADSA-N	631.545	3.992	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccccc2)cc1C	409134789	QCCRTUPIRXVZBI-UHFFFAOYSA-N	501.630	3.533	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@@H]1c1ccc(C)c(OC)c1	409160784	ZKPQRJFNDPWMPZ-AQIZGWBQSA-N	544.585	3.683	0	40	KHAB	
COc1ccc(CCNC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)cc1OC	409165916	AUHTYJCEJSZARY-UHFFFAOYSA-N	580.444	3.863	0	40	KHAB	
COC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2cccc(C)c2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1	409381921	OZRRARYVCYHPQL-DHIUTWEWSA-N	519.506	3.564	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccnc(NC(C)=O)c3)CCO2)C1=O	643557012	SFLOBKYTJYIYJL-LJAQVGFWSA-N	522.646	3.685	0	40	KHAB	
Cc1cnn(Cc2ccc(C(=O)N3CCC4(CCCCNC(=O)c5ccccc5OC[C@@H](C)NC4=O)CC3)o2)c1	643560796	IUTBTRROIWVVCA-JOCHJYFZSA-N	547.656	3.553	0	40	KHAB	
CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCn3ccc(NS(C)(=O)=O)n3)ccc21	643572564	FNUQWMWMHWHAIG-UHFFFAOYSA-N	560.765	3.850	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(C)c3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)cc1	903875	UKOYVQSNFPVODM-IGKIAQTJSA-N	528.613	3.928	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(OC)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O	1375310	AWAMRVFTRABZRT-RUZDIDTESA-N	518.618	3.857	0	40	KHAB	
O=C(N[C@@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccccc1Cl	2137317	WJOWJRIBZLYVDQ-QUJCMNEKSA-N	534.296	3.922	0	40	KHAB	biogenic
COc1ccc(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)cc1S(=O)(=O)N(C)Cc1ccccc1	3299000	WTKXZNGAIMOIKR-XMMPIXPASA-N	522.623	3.867	0	40	KHAB	
C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC(C)(C)NC4(C)C)cc2)C1	4177835	SVOKRVMVKMTHFU-HNNXBMFYSA-N	518.705	3.679	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	6176786	GRIOYQGZOIMABB-HHHXNRCGSA-N	543.578	3.761	0	40	KHAB	
CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)scc12	11757897	QKQMZYXJQVCLNV-UHFFFAOYSA-N	552.634	3.661	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2F)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N	12473427	POQBCSCGTYMHGO-NRFANRHFSA-N	513.570	3.939	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)o1	12703003	XPYGBONELZPYEK-VWLOTQADSA-N	518.549	3.920	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccc(C)o2)cc1	12716315	YCZNTZJWDWOCAK-XMMPIXPASA-N	520.590	3.836	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(N4CCN(C)CC4)cc3C)cc2)cc1	13134184	HYUUMADZAZWALG-UHFFFAOYSA-N	522.671	3.898	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)cc3)S(C)(=O)=O)cc2)cc1C	16312543	SVQQYYZLQGWTGH-UHFFFAOYSA-N	505.593	3.648	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(Br)cc2)cc1	19855971	GXGMPAQFFICPIQ-UHFFFAOYSA-N	517.401	3.998	0	40	KHAB	
COc1ccc([C@@H](CC(=O)NCCc2ccc(OC)c(OC)c2)N(C)S(=O)(=O)c2ccccc2)cc1	19935844	YOAWNTNMRADWPG-XMMPIXPASA-N	512.628	3.823	0	40	KHAB	
Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)S(C)(=O)=O)c1	20060813	QVHSKBOGVCTSAD-UHFFFAOYSA-N	501.630	3.817	0	40	KHAB	
COc1ccc(CCNC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1OC	22233454	QMPFYFJIKSDGJG-UHFFFAOYSA-N	516.591	3.547	0	40	KHAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c1CCN(Cc1ccccc1)C2	23153904	AVRVYFHCSAQSKN-UHFFFAOYSA-N	513.641	3.596	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c2ccccc2OC)cc1	60028238	LATDNNFOKCJKCS-UHFFFAOYSA-N	611.702	3.745	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccccc6)[C@H]45)[C@@H]3C2=O)c1	101175399	GHMPUMBMUZARQV-KWOCODJBSA-N	531.659	3.857	0	40	KHAB	
CCc1ccc2c(c1)[C@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@H]31)C(=O)N2	101390510	XAGUWEUGOILZHF-YSGXDJDMSA-N	547.615	3.856	0	40	KHAB	
COC(=O)c1ccccc1-c1ccc(/C=c2\s/c(=C/C(=O)C(C)(C)C)n(CC(=O)NCCc3ccc(OC)c(OC)c3)c2=O)o1	102959211	CVZDIGSBVYTONM-KGOGOEMPSA-N	632.735	3.557	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(C)Cc2ccccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	140036089	IWHBZOFCBKRFRM-UHFFFAOYSA-N	544.626	3.584	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	222464105	ZTPGZYOXJDRAKE-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222512926	SQNJZCGKNGVGJR-LJQANCHMSA-N	560.072	3.716	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222562503	LXVBTVSPIGJFGJ-LJQANCHMSA-N	620.124	3.733	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1	222848293	JJDVJMSBRMAIGN-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223105221	LHPPXQQKBYQRQO-IAGOWNOFSA-N	528.046	3.586	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223455224	WMAIYDAURFLOCH-BKMJKUGQSA-N	547.677	3.694	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	223601314	AYYGTKPTAQDACB-QFIPXVFZSA-N	533.691	3.582	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	223804165	DKAKOOVRQKIQRE-IBGZPJMESA-N	597.519	3.842	0	40	KHAB	
C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	224408889	CINOXMKBDZXIJT-QGZVFWFLSA-N	612.092	3.883	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224429421	HKSUIZTVQBRFPW-FQEVSTJZSA-N	547.480	3.689	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2cc(C)cc(C)c2)cc1OC	224551054	PZESMEXGAZYLLM-UHFFFAOYSA-N	567.708	3.665	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224642251	QHJNHHAPKRVOND-VWLOTQADSA-N	501.693	3.957	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	224809203	BJHSLPLKVMFTBE-MHZLTWQESA-N	579.719	3.697	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225608404	RVFGDMOJQBQNFB-DEOSSOPVSA-N	532.037	3.631	0	40	KHAB	
CC1(C)[C@H](O)[C@@H](O)C[C@@]2(C)C3=C(CC[C@H]12)[C@@]1(C)CC[C@@H]([C@@H](CO)CC[C@@H](O)C(C)(C)O)[C@@]1(C)[C@@H](O)C3	253529999	YRXIDKUVBPMNRA-PBFWBJQUSA-N	508.740	3.559	0	40	KHAB	endogenous,in-man
Cc1cc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)ccc1Br	408542400	JDIHLTXDPQXFTG-UHFFFAOYSA-N	515.437	3.675	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccc(Cl)cc1Cl	408684933	KMBFTUDQVACKDI-PJCVJJCRSA-N	513.377	3.894	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccccc1	408756626	RRASUBSKHKWENP-HCWVEKLQSA-N	524.598	3.861	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(F)c3)S(C)(=O)=O)cc2)c1	409180627	XKFIYDTZQXNULU-UHFFFAOYSA-N	505.593	3.648	0	40	KHAB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(C)c(C)c2)ccc1OC(C)=O	409384125	BFWYAKOKHFNZJN-VSGBNLITSA-N	637.594	3.646	0	40	KHAB	
COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O	524730928	COFBZVPBLNOXNB-SOKVYYICSA-N	509.511	3.738	0	40	KHAB	biogenic
COc1cc(CN2CCOC[C@@](O)(COc3ccc(F)c(F)c3)C2)ccc1OCCCn1ccnc1C	585281926	UJCZACBCDKRGHA-HHHXNRCGSA-N	517.573	3.590	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cnc(C3CC3)nc2)Cc2ccc(Cl)cc21	643566651	WEPBGZZZBKJCIC-UHFFFAOYSA-N	500.043	3.743	0	40	KHAB	
COc1cc(-c2nnc(S[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc(OC)c1OC	2632218	QWJJSTWQGKATQN-HNNXBMFYSA-N	525.587	3.680	0	40	KHAB	
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)c3c(F)cccc3F)nc1[C@H]2CC(=O)NC1CC1	4222394	WMMLOXQGDPZBPT-ISJTUHKJSA-N	519.614	3.758	0	40	KHAB	biogenic,in-vitro
CCCCOC(=O)NC(=O)c1cc2cc(I)cc(I)c2oc1=O	5809691	DCTCOYHGBLPROC-UHFFFAOYSA-N	541.079	3.669	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)C[S@](=O)C3)cc1	6184130	FZZJMZDJFKMAHY-XIFFEERXSA-N	500.646	3.534	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N(CC)CC)c3)CC2)ccc1Cl	6511937	GFOGUTWCEAVRSX-UHFFFAOYSA-N	633.620	3.653	0	40	KHAB	
COc1ccc(NC(=O)C2(N(Cc3ccco3)C(=O)CN3C[C@@H](c4ccccc4)NC3=S)CCN(C)CC2)c(OC)c1	8748391	IZJNLEYHYKIYNV-SANMLTNESA-N	591.734	3.660	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)c(=O)n(-c2ccccc2)n1C	12311326	IWIWCOWMKYTYJL-UHFFFAOYSA-N	520.655	3.984	0	40	KHAB	
CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2cccnc2)cc1	13030845	KSJRPJDZCDBJJK-MHZLTWQESA-N	513.602	3.722	0	40	KHAB	
O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CCN1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1	15304443	RXEDVAGAHBXFDH-JWWGGVBKSA-N	513.461	3.502	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2ccc(O)cc2)CC1	19941637	PHOPQAFWIYCJBO-RUZDIDTESA-N	501.635	3.894	0	40	KHAB	
CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccco3)C(=O)N12)C(=O)NC1CCCCC1	20643040	RHNGFCSQZHVIPM-FGZHOGPDSA-N	521.643	3.905	0	40	KHAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2ccc(OC)c(OC)c2)CC1	38140459	MRHNGEKJAIXWRL-UKTHLTGXSA-N	542.702	3.672	0	40	KHAB	
COc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)C[C@@H]3CCCO3)c(=O)[nH]c2cc1OC	57608894	DELQSEBQRIDUQE-CYFREDJKSA-N	522.606	3.650	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)Oc3ccccc32)cc1	60028181	LDGMOMSOIWKIMJ-RUZDIDTESA-N	564.645	3.786	0	40	KHAB	
CCCCc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)cc1	72332076	VDXQBTQGTHIBHZ-UHFFFAOYSA-N	516.598	3.950	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc(C)c1-c1ccccc1	97981496	BVTULDYNDOJVIJ-UHFFFAOYSA-N	545.658	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	100262299	QJYSPDJBFPBFPR-VLOXRPPESA-N	620.465	3.516	0	40	KHAB	
COc1cc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc(OC)c1OC	100308765	RYZFGTXQGFCJHX-HSZRJFAPSA-N	569.684	3.709	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	100683683	UCWPJIWGGRAPAG-BIWBSIMWSA-N	564.660	3.910	0	40	KHAB	
CC(=O)c1ccc(N2CCN(C(=O)CCc3nnc4n(Cc5ccc(C)cc5)c(=O)c5ccccc5n34)CC2)cc1	101036583	YANNZXVVJKIOAZ-UHFFFAOYSA-N	548.647	3.885	0	40	KHAB	
CC(=O)Nc1ccc2nc(NC(=O)CSc3nnc([C@@H](C)N4C(=O)COc5ccccc54)n3C)sc2c1	101068766	AQJJJSWNOSYIEF-CYBMUJFWSA-N	537.627	3.601	0	40	KHAB	
CCc1cccc2c1NC(=O)[C@@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	101391482	UUTVXPBLASTPMZ-YIZCCYSQSA-N	548.599	3.669	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	102262441	VEWOVZNVOTYHSB-GWXSLXSZSA-N	570.623	3.682	0	40	KHAB	
COc1cc([C@H](C(=O)Nc2ccc3c(c2)OCO3)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	103550189	VVVFLMXUAIGOOE-SSEXGKCCSA-N	610.627	3.990	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(Cl)cc1Cl	140371484	KDBZFHDEAOKHQL-UHFFFAOYSA-N	529.427	3.594	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	222462523	GTAPCBSAFRMNJF-OAQYLSRUSA-N	509.628	3.717	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)CC2)cc1	222576269	FPZUMXSWTNXFIR-NDEPHWFRSA-N	563.676	3.597	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3nc(-c4ccccc4)n[nH]3)cc2)cc1	222673547	BVEULZCLJIKYBZ-UHFFFAOYSA-N	523.640	3.868	0	40	KHAB	
C[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222712192	UJIGZWNQLMFANV-RLWLMLJZSA-N	569.655	3.718	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)(C)C)c1	222735073	PWBOBSPTAGASJM-QFIPXVFZSA-N	516.708	3.557	0	40	KHAB	
CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1	223157941	CCHRYCFUGGXYAD-VWLOTQADSA-N	569.680	3.868	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223158282	NRQOVZKOULNSDL-NDEPHWFRSA-N	549.693	3.740	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	223514695	RXXYUWDGFSWMMN-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223905229	QABOGCCUEIKWJW-INIZCTEOSA-N	574.925	3.821	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	224018731	VXCMYBKEWPZILW-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224089654	FAYSAWYAUFQQJT-QGZVFWFLSA-N	514.475	3.949	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224319859	FLPSGODFQZEPLF-GSLIJJQTSA-N	519.617	3.633	0	40	KHAB	
COc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	224363807	RMSQUTLXQQROQN-UHFFFAOYSA-N	601.747	3.569	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224954507	XXFKNQNNYQAWAH-DEOSSOPVSA-N	501.693	3.692	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1	225186241	LPVKZZKDONDTCO-IBGZPJMESA-N	544.471	3.808	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225214165	BEUSJQIMJBVWFU-QFIPXVFZSA-N	552.093	3.949	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225250893	YMBNCEFJXLXUMP-INIZCTEOSA-N	560.461	3.827	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225264671	SGLFZBAPCFRXLX-NRFANRHFSA-N	512.047	3.887	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225269127	AMVVSFDWFHITKM-QFIPXVFZSA-N	556.498	3.996	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225341313	HJBQIGHGLFSBON-SANMLTNESA-N	544.718	3.564	0	40	KHAB	
COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(CCCN3CCOCC3)c2C)ccc1NS(C)(=O)=O	225422501	KWWOXOZHHVNVNQ-NSOVKSMOSA-N	598.795	3.779	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225593806	YOIWAXUOPYBGSQ-HHHXNRCGSA-N	579.719	3.699	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225634426	XDBTWWDUSIGYIW-XMSQKQJNSA-N	541.089	3.814	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)Cc2ccccc2)cc1C	226046334	BXDULUNQJVXFGA-UHFFFAOYSA-N	535.666	3.998	0	40	KHAB	
CC(C)(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]54)[C@H]23)cc1	248150421	BEBVCKBJFBLMJS-YYJXCGRLSA-N	512.653	3.682	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1Cl	260749116	SVTVZBAGSFGPMV-RBISFHTESA-N	598.121	3.902	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1	260797233	PAVSMHMDTFNDNF-LJQANCHMSA-N	506.068	3.891	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)c1	260828172	LXZUZABFLYHTJU-LEAFIULHSA-N	561.704	3.857	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	260880009	BUXQXYIOHNYSRN-RDPSFJRHSA-N	517.692	3.800	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260923820	GVVGKRNFWBQKKU-CVEARBPZSA-N	516.010	3.716	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc2c(c1)OCO2	408702348	DLAMZTVPWGMOMD-UHFFFAOYSA-N	521.639	3.505	0	40	KHAB	
O=C(O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1Br	409238152	CLUPIPQOWAGMBW-FRKPEAEDSA-N	509.309	3.727	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(Br)c1OCC(=O)O	409380044	GJIBKJWSQQHRDW-JAIQZWGSSA-N	575.437	3.932	0	40	KHAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)NCc1ccccc1N1CCCC1	643558466	MZBYRPJYLFYVDR-UHFFFAOYSA-N	518.702	3.907	0	40	KHAB	
CN1CCOc2ccccc2CCCCC2(CCN(C(=O)CN3C(=O)COc4c(Cl)cccc43)CC2)C1=O	643588541	YNXFLEKCCDSWEV-UHFFFAOYSA-N	540.060	3.938	0	40	KHAB	
CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(OC[C@@H](O)CN3C(=O)CNC3=O)cc12	644398	IPURKXIGAIVUDO-HNNXBMFYSA-N	576.469	3.701	0	40	KHAB	
CC1=C(C(=O)OC(C)C)[C@]2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OCc2ccccc2)=C(N)O1	989382	NYQRCXNXUHURAC-VWLOTQADSA-N	527.371	3.809	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC2CC2)N(C(=O)Cn2nnc(-c3cccs3)n2)c2cnc3ccccc3c2)o1	1337571	CXPABSLDXDOLLK-DEOSSOPVSA-N	513.583	3.904	0	40	KHAB	
O=C(CCN1C(=O)c2ccccc2C1=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1	2107490	UDSSEULJERKNEL-UHFFFAOYSA-N	538.651	4.000	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)cc1	3367387	JRPIOMKUSBAWIA-UHFFFAOYSA-N	512.588	3.506	0	40	KHAB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(F)cc2)c1	6134167	FMKBBAAMLMDYNJ-JOCHJYFZSA-N	543.621	3.531	0	40	KHAB	
O=c1nc(C2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)[nH]c2c1nnn2Cc1ccccc1Cl	6173117	ZUBZLRLKIAMBST-UHFFFAOYSA-N	568.965	3.683	0	40	KHAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	14155161	YSYPFXVVXNVRDH-INIZCTEOSA-N	508.021	3.934	0	40	KHAB	
CC(C)N(CN1C(=O)N/C(=C\c2cccc(/C=C3\NC(=O)N(CN(C(C)C)C(C)C)C3=O)c2)C1=O)C(C)C	16958419	CZEZTRQEHHPQMD-GACBQCINSA-N	524.666	3.625	0	40	KHAB	
CCCN(c1ccc2sc(C(=O)NCCN3CCOCC3)cc2c1)S(=O)(=O)c1ccc(C)cc1	28209371	AVJXHDSRZLFOGZ-UHFFFAOYSA-N	501.674	3.877	0	40	KHAB	
Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](C(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1	57611384	GICWANYBNFYUCN-QFIPXVFZSA-N	511.677	3.542	0	40	KHAB	aggregator
COc1cc(/C=c2/sc3nc4c(Br)c(C)c(C)cc4n3c2=O)cc(OC)c1OC(C)=O	58962515	VXLWENDANBDGDC-RQZCQDPDSA-N	503.374	3.779	0	40	KHAB	
CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1)c1nc2cc3c(cc2s1)OCO3	60210036	BVFLYALRYPSOGZ-KDURUIRLSA-N	574.725	3.812	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1	70701004	AQAXVSXRTIGQKY-ZGQJUUMOSA-N	520.589	3.961	0	40	KHAB	biogenic
Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](C(=O)O)[C@@H](C)O)C(=O)N32)cc1	70706646	XRYREAYTBCMORS-HOZAWGGSSA-N	552.587	3.523	0	40	KHAB	biogenic
COc1ccc(CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]2N3C(=O)c4ccccc4[C@@H]3SC2(C)C)cc1OC	70706793	PPHGBHQHCPBKFR-YBZFOXLFSA-N	539.698	3.942	0	40	KHAB	biogenic
CCOc1ccccc1N1CCN(C(=O)c2cn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)cn2)CC1	71768239	XAUAYFOSZZQYMH-UHFFFAOYSA-N	501.591	3.976	0	40	KHAB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CCCOc3ccc(C(C)=O)cc3)C2=O)cc1OC	97985804	VUEBTSLOKDIIEM-XQNSMLJCSA-N	512.584	3.918	0	40	KHAB	
COc1cc(/C=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)ccc1OCc1ccccc1	98046597	YXCDBLQRCAHKFN-CFRMEGHHSA-N	531.590	3.979	0	40	KHAB	
Cc1ccc([C@H](C(=O)NCc2ccc(F)cc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)o1	100324684	YXGCIMNXCMTYGV-OAQYLSRUSA-N	525.537	3.708	0	40	KHAB	
CCOc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)ccc1O	100336248	BXXCXHMMLFFQCU-VVFBEHOQSA-N	571.678	3.952	0	40	KHAB	
COc1ccc(CCN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)cc1OC	100337539	FBKMIQYTBBJBBR-RBTNQOKQSA-N	563.680	3.618	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)N3CCCc4ccccc43)c2)c(=O)n(-c2ccccc2)n1C	102975418	HCKLEIFODADNBE-OAQYLSRUSA-N	574.659	3.810	0	40	KHAB	
CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1	103047840	SCIPPAFACQDUJR-UHFFFAOYSA-N	548.709	3.992	0	40	KHAB	
COc1ccc(C(=O)Nc2ccc(OS(=O)(=O)c3ccc(Cl)c(NC(=O)c4ccc(OC)c(S(=O)(=O)N5CCOCC5)c4)c3)cc2)cc1S(=O)(=O)N1CCOCC1	150446514	ZLLBGAIGKNTWHH-UHFFFAOYSA-N	865.361	3.671	0	40	KHAB	
COc1ccccc1CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222737067	RELZNBOFKQSUFI-QFIPXVFZSA-N	549.693	3.802	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC)cc1	223090739	XYUOGSQGIWEUNI-SANMLTNESA-N	542.101	3.957	0	40	KHAB	
CCc1ccc(OCCNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1	223586794	UKAQNSQRJSITBG-UHFFFAOYSA-N	512.628	3.965	0	40	KHAB	
COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(OC)c(C(=O)N4CCCCCC4)c3)n2)cc1OC	223596114	CRLMICBPCBVBBW-UHFFFAOYSA-N	544.630	3.599	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223924316	KBYCHIHESITAQQ-HXUWFJFHSA-N	540.469	3.862	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	224355948	CFCLAARMBOFOPC-VWLOTQADSA-N	511.619	3.965	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224363127	JIDCJSDXEMGRQE-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224371614	BBVHQWXGKGAKIR-KRWDZBQOSA-N	572.511	3.720	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224470174	MABNTFDVKXAZOI-FQEVSTJZSA-N	540.469	3.862	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2ccc(Cl)cc2)cc1	224711795	DZNIHZSFMTTYSN-UHFFFAOYSA-N	528.074	3.992	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2cccc(C)c2C)cc1	224718330	VJSHAOVOIZPXRD-UHFFFAOYSA-N	521.683	3.956	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224803417	YPKCUHMDWDGATG-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224971171	QBARMPDXTKKREZ-INIZCTEOSA-N	547.480	3.689	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225200676	LLNQYZVKKYGACI-MSOLQXFVSA-N	520.051	3.597	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225278528	DOEOESPCFQGUEJ-JOCHJYFZSA-N	509.619	3.845	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	225412024	HIQPDJGGUCUPSU-FGZHOGPDSA-N	517.692	3.882	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c2ccccc2O1	226016712	BPKPGKLDQOUGHJ-HSZRJFAPSA-N	559.438	3.607	0	40	KHAB	
Cc1ccc(-c2ccc([C@@H]3c4sc(=O)[nH]c4S[C@@H]4[C@H]5C[C@@H]([C@@H]6C(=O)N(CCC(=O)O)C(=O)[C@@H]65)[C@@H]34)o2)cc1	248112842	TXDZFIAFLUWLRK-HSKBKBRUSA-N	536.631	3.953	0	40	KHAB	
CC[C@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@H](OC)[C@H](C)C(=O)N[C@H](C)[C@H](O)c1ccccc1)OC)N(C)C(=O)[C@H](NC(=O)[C@@H](NC)C(C)C)C(C)C	255968473	DASWEROEPLKSEI-BCXNQXODSA-N	717.993	3.530	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)(C)C)c1	260990388	PWBOBSPTAGASJM-JOCHJYFZSA-N	516.708	3.557	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	261032270	XLDMRRVFBZWEPS-HXUWFJFHSA-N	503.640	3.766	0	40	KHAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704376	MPRVEXCXCNNMIO-INIZCTEOSA-N	566.057	3.705	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408829796	KQHXFUVPNIIPQX-WSDUQJHMSA-N	536.915	3.723	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)S(C)(=O)=O)cc1	408920826	OLGUYGYZIAUTFC-UHFFFAOYSA-N	524.020	3.554	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccc(OC)cc1	409023960	OJLZNOFFJCOQPO-HJSZJZEISA-N	592.677	3.935	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O[C@@H](C)CC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409033296	LFVXLOHLZYSPHV-CGTRGCPUSA-N	638.739	3.935	0	40	KHAB	
CCc1ccc(N2C(=O)/C(=C/c3cc(Br)c(O)c(OC)c3)N(CC(=O)OC)C2=S)cc1	409056767	IFEHFNGUYPSSEJ-YVLHZVERSA-N	505.390	3.873	0	40	KHAB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(Br)cc2)c1	409382069	XQFOAXDJUWBMKP-FGZHOGPDSA-N	572.364	3.941	0	40	KHAB	
COc1ccc(CN2CCC(N=c3nc[nH]c4sc(C(=O)N5CCOCC5)c(C)c34)CC2)cc1Cn1ccnc1C	585293516	ILTDMRZXZVXHRE-UHFFFAOYSA-N	575.739	3.532	0	40	KHAB	
CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cc(-c4ccccc4)[nH]n3)CCO2)C1=O	643556059	GLYFFHNUOUSWRI-LJAQVGFWSA-N	502.615	3.942	0	40	KHAB	
CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)NCCOCc2ccccc2Cl)NC(=O)c2ccccc2OC[C@@H](CC(C)C)N(C)C1=O	643578486	DSDIGSHNLKMWRO-FQLPYIGMSA-N	629.198	3.958	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	858018	FAAVJWROIIWTSC-DUBROFONSA-N	561.454	3.951	0	40	KHAB	
Cc1ccc(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(-n2nc3ccccc3n2)c1	866138	NHIHWECBJUDLRO-UHFFFAOYSA-N	512.975	3.622	0	40	KHAB	
COC(=O)c1cccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3cc(OC)ccc3[nH]c2=O)c1	918174	JCPBILPJXQGZFU-UHFFFAOYSA-N	510.543	3.854	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(Cl)cc2)cc1	2201096	IOLDEDFEUNSGBL-UHFFFAOYSA-N	530.031	3.878	0	40	KHAB	
O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1nc2ccccc2s1	3304541	HDYRRUOZGDZIOQ-UHFFFAOYSA-N	525.564	3.664	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3cn(C)c4ccccc34)C2)cc1	4147944	BLFGBFOVPSVBNN-LEWJYISDSA-N	545.665	3.719	0	40	KHAB	biogenic,in-vitro
CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2Cc2ccccn2)cc1	4762280	LKLMRRDBTVPWSG-DEOSSOPVSA-N	560.632	3.966	0	40	KHAB	
CC(C)C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N	6135031	LKNFLIIOBJZUQQ-SFHVURJKSA-N	506.072	3.984	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccccc1)Cc1ccco1)OCO3	6446535	UUUNBZADLUMUIL-CUNXSJBXSA-N	540.580	3.807	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)N[C@H](C)CCc3ccccc3)C(C)C)CC2)cc1	9453005	GEMOGDZIIHUKHF-GJZUVCINSA-N	513.704	3.674	0	40	KHAB	
COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)cc1OC	10041514	ILEVRKYHDMJLAK-WEVVVXLNSA-N	519.986	3.685	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)cc2)cc1	12481362	AJHVDXYJPKMDJW-UFHPHHKVSA-N	513.598	3.818	0	40	KHAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)cc1	16392591	GYXQIMSAXIAMCW-UHFFFAOYSA-N	511.401	3.679	0	40	KHAB	
COc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1	19940414	AESZXAFVJQGJSR-HHHXNRCGSA-N	525.588	3.622	0	40	KHAB	
COc1ccccc1N1CCN([C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2C(C)(C)C)CC1	20083360	LNBJDIUKWMALGW-RUZDIDTESA-N	501.635	3.807	0	40	KHAB	
O=C(Nc1nc2ccccc2s1)[C@H]1CC(=O)N(CCCN2C[C@H](C(=O)Nc3nc4ccccc4s3)CC2=O)C1	29747795	FIDMVYDKLJJGHC-CALCHBBNSA-N	562.677	3.570	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	60016526	KECROBGGDARJHU-UHFFFAOYSA-N	591.708	3.542	0	40	KHAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCCN(S(=O)(=O)c2cc(Cl)ccc2OCC)CC1	97976796	LZWFIKUFCRYQDQ-UHFFFAOYSA-N	537.487	3.876	0	40	KHAB	
COc1ccc2c(C)c(CC(=O)N3CCC(C(=O)NC[C@H]4CC[C@H](C(=O)N[C@H](C(=O)O)c5ccccc5)CC4)CC3)c(=O)oc2c1	101367029	ZCOWHFVTPHDLGJ-DEDGKJITSA-N	631.726	3.756	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1	101589979	LMIRZYCFBUFMOF-NFGXINMFSA-N	522.513	3.739	0	40	KHAB	
CC(C)Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5F)sc4n3)CC2)cc1	101873229	BIQVYESJOJGGMK-UHFFFAOYSA-N	541.674	3.662	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cc(OC)cc(OC)c4)cc3)CC2)cc1	105351992	JWQMWJRJUJCLDZ-UHFFFAOYSA-N	534.638	3.802	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@@H]2C[C@H]3[C@H]3Sc4[nH]c(=O)sc4[C@H](c4ccc(F)cc4)[C@H]23)c1	106588114	AXFWFOFSPNAPJW-BXWVDFMPSA-N	549.649	3.996	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(=O)(=O)N(C)C)cc2)cc1Cl	108341196	GXVIMQJAVRDTHY-UHFFFAOYSA-N	537.063	3.701	0	40	KHAB	
Cc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(C)cc2)cc1	137898659	UMGDKJQQGXQTEY-UHFFFAOYSA-N	521.639	3.572	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	163674971	BQOZOUFGQSOJID-VVNKCDPRSA-N	645.528	3.902	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	223075147	IRPAKQSSSIRYFG-IBGZPJMESA-N	538.508	3.857	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	223471699	ZKYPZAUJFLDNAV-AREMUKBSSA-N	525.646	3.925	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223811945	LXAWWIVHHHZKRX-HSZRJFAPSA-N	505.656	3.878	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCc3ccc(Cl)cc3)Oc3ccc(C)cc32)cc1	224516179	BFSRNDJIBZRKBD-DEOSSOPVSA-N	501.004	3.972	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224687078	PPTUPHUBZJLPMG-XMMPIXPASA-N	536.094	3.888	0	40	KHAB	
CC[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224747014	OAHDBNGGORRNGW-NRFANRHFSA-N	514.475	3.687	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224861127	XTTLKDIDQJTPAN-DEOSSOPVSA-N	554.068	3.649	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	224874772	NFCXCRQGNUAKDK-SFHVURJKSA-N	512.047	3.969	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224933213	QGLNXMXWTSIHOM-CQSZACIVSA-N	536.428	3.981	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	224966012	FBNNUXPKTAMKRE-NRFANRHFSA-N	529.703	3.890	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225115495	UOLSKUCASWHQDC-NRFANRHFSA-N	538.508	3.857	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	225222119	BIRNXKWAVHBLIM-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
O=S(=O)(c1cccc2c(S(=O)(=O)N3CCO[C@@H](COc4ccccc4)C3)cccc12)N1CCO[C@@H](COc2ccccc2)C1	226074259	GRZMUYLUTQYHPQ-VSGBNLITSA-N	638.764	3.777	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1Br)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C	260865917	CVCDGRXTKIJMTQ-LJQANCHMSA-N	538.508	3.713	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	260878495	BRWJBLVLTZFYEP-AVRDEDQJSA-N	585.508	3.779	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260992521	QGTPMICEUUWDSD-URXFXBBRSA-N	545.702	3.992	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC	408941093	JSFXXOLAZJNTIU-IYVASWNSSA-N	689.581	3.919	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409034316	HHRUWKMKHWYSJB-FVTDTAELSA-N	692.528	3.662	0	40	KHAB	
O=C1COc2ccccc2C(=O)N[C@@H]2CCOC[C@@H]2CC=CC[C@H]2[C@@H](CCCN2C(=O)/C=C/c2ccccc2)N1	2037844069	NCPGPAPTFSBFDB-YUFONEQWSA-N	543.664	3.740	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1ccccc1Cl	1825734	IPVQKZPOCVVQRH-FNGUVFISSA-N	503.407	3.732	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2186387	VEWOVZNVOTYHSB-ZUCAMLDZSA-N	570.623	3.682	0	40	KHAB	
COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)c2)cc1	3434229	CXGLAPMTANMJDU-UHFFFAOYSA-N	509.005	3.830	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1	6074775	FQVHSTGPVUZFSF-FQEVSTJZSA-N	508.579	3.747	0	40	KHAB	
CCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C)ccc12	11866864	YVSUSAHYHIZWGH-RDPSFJRHSA-N	502.608	3.579	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2cccnc2)C(=O)CCC(=O)Nc2cc(C)on2)cc1	12492549	ZSGKBJUXJZEUCG-VWLOTQADSA-N	507.591	3.790	0	40	KHAB	
CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1OC	13134962	GZTCGUPZQUDWRM-UHFFFAOYSA-N	509.628	3.995	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)ccc2OC)cc1	15914022	UYTDUPDQNRGQIY-UHFFFAOYSA-N	508.556	3.626	0	40	KHAB	
CCSc1nc2c(s1)c(=O)n(-c1ccc(C)cc1)c(=O)n2CC(=O)Nc1ccc(OC)c(OC)c1	49004115	LZYOHYMMCXNELO-UHFFFAOYSA-N	512.613	3.685	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1	59924341	XLTOCNDPWOKRGR-UHFFFAOYSA-N	570.133	3.704	0	40	KHAB	
Cc1cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(C(C)C)cc2)ccc1-n1cnnn1	100337300	AIWHUYZFVHGKJT-MXBOTTGLSA-N	593.692	3.909	0	40	KHAB	
Cc1c2c(cc(=O)n1N1CCOCC1)[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)NN(c1nc3ccccc3s1)C2=O	100431140	RYTFNSLOHHYCTL-HSZRJFAPSA-N	585.473	3.886	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	101111342	UCAKZIJOXGZYRH-BYBRNZAOSA-N	534.572	3.569	0	40	KHAB	
COc1ccc(CNC(=O)CCCn2c(SCC(=O)NCCc3ccccc3)nc3cc4c(cc3c2=O)OCO4)cc1	102755554	MUTDJWUJQODDQZ-UHFFFAOYSA-N	588.686	3.681	0	40	KHAB	
COc1ccc(CN2C(=O)/C(=C\Nc3cccc(S(=O)(=O)NC4=NCCC4)c3)c3ccccc3C2=O)cc1	103004233	BTIKOGHNYLPVCP-UQQQWYQISA-N	530.606	3.801	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	105500448	GWQOIWKWFHUBNS-MZANGIHLSA-N	542.613	3.885	0	40	KHAB	
O=C(O)CCC(=O)Nc1ccc(S[C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)cc1	112229962	NLRCXXWJUZZCHZ-INIZCTEOSA-N	524.336	3.519	0	40	KHAB	
COc1ccc(CN(C)C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	216405661	KUQGDYCPICBPHK-UHFFFAOYSA-N	514.600	3.575	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222422201	LMDHCKXYRYMJOX-HXUWFJFHSA-N	557.644	3.510	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1	222615510	ZSZYESGNALOQNX-KRWDZBQOSA-N	536.000	3.977	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1	222829966	FJLWNEZBEVBNOU-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H](C)C(=O)NCc2ccncc2)cc1	222952592	GPFRBQOLTDEXKE-QHCPKHFHSA-N	564.708	3.541	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223392218	QQFSYQWWQIZZFH-SANMLTNESA-N	583.707	3.770	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223793767	JREMPTNRWBFIKT-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224187897	SKGJQUIIXMCEMD-IBGZPJMESA-N	538.508	3.713	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	224713962	BMEYYPSNIVSMOX-NRFANRHFSA-N	515.676	3.636	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	224729728	IMXWYHDTOCVLQE-LJQANCHMSA-N	538.508	3.937	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	224803194	KAYJWABEQOBBIO-NDEPHWFRSA-N	551.709	3.934	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)c3ccc4c(c3)OCCO4)ccc21	225088757	ZSIDNPCGUAEKIS-UHFFFAOYSA-N	543.598	3.827	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	225210233	NHPPSSCTEOXZED-IBGZPJMESA-N	538.508	3.857	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1OC	225536451	YCNONRRPLQMVTO-NRFANRHFSA-N	569.655	3.855	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)CC1	225942252	XLJKAJQHLOUXRQ-UHFFFAOYSA-N	521.683	3.894	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	226021668	XEHBBPCESFXYNA-HSZRJFAPSA-N	532.977	3.637	0	40	KHAB	
CCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1	226083185	LLDDXKVDBUWOFX-KRWDZBQOSA-N	509.422	3.594	0	40	KHAB	
COc1ccc([C@]23C=C4[C@H]5C[C@@]6(O)C[C@H]7N(CC[C@@]57c5ccc(OC)c(OC)c5)[C@@]4(C[C@@H]2NCC3)O6)cc1OC	248125528	FOAPBJMMOXYHAN-XNHMPPEPSA-N	546.664	3.502	0	40	KHAB	biogenic,in-vitro
CCn1cc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCCCC3)C2)cn1	257240949	HVVJZXPIXWWOKC-AVRDEDQJSA-N	503.441	3.978	0	40	KHAB	
CCCn1cc(CN2CCO[C@@](COc3cc(C)c(Cl)c(C)c3)(CC(=O)N3CCC(O)CC3)C2)cn1	257256739	KMSIKXCEUWABHA-MHZLTWQESA-N	519.086	3.587	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260813667	SVPNTMGXRBCXLF-OAQYLSRUSA-N	515.676	3.636	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(I)cc3)c(I)c2)C1=O	408548629	JZWPVLCLAWEUGH-CXUHLZMHSA-N	618.165	3.541	0	40	KHAB	
CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2)cc2cc(Br)ccc21	408578999	YBJPKNGMBDOEHG-UHFFFAOYSA-N	508.170	3.625	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	408629980	LRNJXRUMLPOLHP-UHFFFAOYSA-N	620.684	3.880	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1	408643248	QUFZDOCTOWDYOL-IKTUDFLQSA-N	523.383	3.943	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(C(=O)OC(C)C)cc2)C1	408659466	SNLRPETYVGVPDU-KRWDZBQOSA-N	517.376	3.858	0	40	KHAB	
CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O	409017245	YBDXKSDYVOFKQA-KEXZDQNZSA-N	573.146	3.589	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(=O)(=O)c2ccccc2)c(OC)c1	409028916	TWDDEBCKPZQDTL-UHFFFAOYSA-N	523.611	3.774	0	40	KHAB	
CN1C(=O)C(=C(Nc2ccc(F)cc2)SCC(=O)Nc2ccccc2C(F)(F)F)C(=O)N(C)C1=O	409388756	VZGNBDQFXKLWRC-UHFFFAOYSA-N	510.469	3.890	0	40	KHAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2cc(C)ccc2C(C)C)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643551221	WDNJWBHDLVWKKT-KYJUHHDHSA-N	628.770	3.771	0	40	KHAB	
Cc1cc(C)n(Cc2c(C(=O)N3CCC4(CCCCNC(=O)c5ccccc5OC[C@@H](C)NC4=O)CC3)noc2C)n1	643561000	VKZMIXLKKCHTOL-OAQYLSRUSA-N	576.698	3.564	0	40	KHAB	
CC(=O)N1CC(C(=O)N2CCC3(CCCCc4ccccc4OCCN(Cc4cccnc4)C3)CC2)C1	643570314	YEJJMDJQCHVKSA-UHFFFAOYSA-N	504.675	3.776	0	40	KHAB	
O=C(CN1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3)Nc1nc2c(s1)CCCC2	1615127583	SGMVZMAIQNYIDL-CMTIAEDTSA-N	605.805	3.641	0	40	KHAB	
Cn1cccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	922741	JNCNPOBAAVQMCY-MUUNZHRXSA-N	528.613	3.764	0	40	KHAB	
COC(=O)c1ccc(CNC(=O)C[C@H](NS(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)cc1	3355168	VKPPWXCUUVDPQO-QFIPXVFZSA-N	504.967	3.992	0	40	KHAB	
CCOCCCN(CC(=O)Nc1c(C)cccc1C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	6600017	DIPLESUUBQYHMG-UHFFFAOYSA-N	551.731	3.534	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCC1)c1ccc(C)cc1	6631392	PDXZJFFQXDILDO-QHCPKHFHSA-N	521.643	3.978	0	40	KHAB	
COc1cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c(Br)c(OC)c1OC	8974913	LWNULLKRXOUCTI-UHFFFAOYSA-N	501.380	3.740	0	40	KHAB	
Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCc1ccccc1)c1ccc(O)cc1	12474318	KPUFEUIQPPQSQC-QHCPKHFHSA-N	515.595	3.543	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1cc(OC)cc(OC)c1	13029608	QKAOKWJXUWCONP-HHHXNRCGSA-N	523.634	3.504	0	40	KHAB	
COC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1C	14410816	AAJHMNORMVTSHG-UHFFFAOYSA-N	516.547	3.772	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCc2ccc(OC)c(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1	20015108	OFWFOUXWGMOZJY-UHFFFAOYSA-N	528.627	3.931	0	40	KHAB	
COc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2cc1OC	20080646	WOGYNDYPYXVZFQ-AREMUKBSSA-N	521.666	3.687	0	40	KHAB	
COc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4cc(C)ccc4C)CC3)c(=O)[nH]c2cc1OC	20084115	DPBXBTHYXGYKIS-AREMUKBSSA-N	531.661	3.815	0	40	KHAB	
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(O)CS[C@@H]12	21991805	HJINVAQLVZRFTL-KCWPFWIISA-N	500.576	3.731	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)N1CCN(c2cccc(Cl)c2)CC1	22248891	NNUISAOAEHKKOV-UHFFFAOYSA-N	500.448	3.752	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C/c3cccc(OC)c3OC)c2=O)=N1	22847113	DRIDLAOTUBORHB-KZVLXBEFSA-N	522.623	3.604	0	40	KHAB	
Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	59851813	ISFTWGPGMVPEJS-UHFFFAOYSA-N	557.694	3.666	0	40	KHAB	
CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)S(C)(=O)=O)cc1	59888864	BPPIUYMEHMTCLW-GOSISDBHSA-N	577.681	3.697	0	40	KHAB	
COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(S[C@H](C)C(=O)Nc3ccc4c(c3)CCC4)nc2c1	62564110	DFZXPZJMBXXOMW-IIBYNOLFSA-N	507.612	3.970	0	40	KHAB	
O=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)N1CCNC(=O)[C@H]1CC(=O)OCCc1ccccc1	97940393	FGMGIQPASQAATP-HXUWFJFHSA-N	552.480	3.530	0	40	KHAB	
Cn1c(=O)c2c(ncn2C[C@H](COCc2c(F)cccc2Cl)OCc2c(F)cccc2Cl)n(C)c1=O	97949804	RTZBOIBWMZZHCG-CQSZACIVSA-N	539.366	3.821	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3Br)c(=O)n2[C@@H]1c1ccccc1	100065764	RIGHPBPNNWGZQJ-FNUHDPNESA-N	543.439	3.578	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCc2cccc(C)c2)C(=O)Cn2nnc3ccccc32)cc1	100335354	WEIZQAIOSJZZRQ-FREGXXQWSA-N	541.652	3.856	0	40	KHAB	
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCOc1ccccc1[C@H]1NC(=S)NC(C)=C1C(=O)OCC	100926348	JVCUGRMIMCFHOW-PLQXJYEYSA-N	596.731	3.814	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)c1	101385519	POZRZOQTBBSMDJ-JLMYGFKKSA-N	526.980	3.998	0	40	KHAB	
COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)N4CCN(c5ccccc5)CC4)C(=O)N23)c1	101385762	GCEHHWOYYBRVTD-AREMUKBSSA-N	582.686	3.765	0	40	KHAB	
Cn1c(=O)n2n(c1=O)[C@]1(Cl)C3(Cl)C4(Cl)[C@@]5(Cl)C(Cl)=C(Cl)[C@@]4(Cl)[C@@]1(Cl)[C@]5(Cl)[C@]23Cl	104285331	MOWCYPHLWHFRKH-WWINACFBSA-N	587.716	3.755	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105497163	MBQYOXGWPMODMP-DKOMQPSQSA-N	601.475	3.503	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@H]1c1ccccc1OC(C)C	106049467	HCLGCTHYKKVADM-CNEDASOKSA-N	531.428	3.941	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)S(C)(=O)=O)c1	108929577	FHKFWQZPXULFDR-UHFFFAOYSA-N	529.640	3.712	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222474119	HRPQFOODJZPTBA-DEOSSOPVSA-N	550.027	3.770	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223253663	DQWBDWSIUROASI-HXUWFJFHSA-N	500.448	3.621	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	223425688	OBPFEBCPACZBIF-AREMUKBSSA-N	523.655	3.752	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	223484737	VLHDBQLXVWSVCZ-RUZDIDTESA-N	511.619	3.617	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(Cl)cc2)c2ccccc2)cc1OC	223848290	BEDVOMPVWFGFRX-UHFFFAOYSA-N	504.992	3.748	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc2c(c1)OCCO2	223937588	LRNDBCHLGAIKNV-UHFFFAOYSA-N	509.009	3.815	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	224587698	ZTMJBHRPOHBLIK-QHCPKHFHSA-N	524.083	3.838	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)s1	224689966	XNGCJAQKLJNQHY-UHFFFAOYSA-N	547.467	3.944	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224752782	FHBCTBJSHFPRJL-SFHVURJKSA-N	583.524	3.677	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224929890	DLPLRIBOEMGGCB-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225632008	ISLSUJAGMVNVOJ-SANMLTNESA-N	556.084	3.695	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)c1	225653792	WIBFLWLJSVRSOB-QFIPXVFZSA-N	553.681	3.841	0	40	KHAB	
CC(C)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1	245229622	CCAPCFJRWHXTAA-PRVBGKCFSA-N	519.646	3.599	0	40	KHAB	
Cc1cccc(C)c1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260881554	NYEKIUYDCOREER-LJQANCHMSA-N	538.508	3.774	0	40	KHAB	
CCOc1ccccc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(Cl)cc1	260903916	QZAFUHHDIAWSTK-IBGZPJMESA-N	517.003	3.890	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408911501	ZPJVMKDQWQPNHP-WVWKGNOCSA-N	603.491	3.682	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408934816	DCCJHUSLXFSZBW-OGHDXOPJSA-N	722.726	3.985	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc1	408989919	UNVKJQNFJRESNG-LWUPDDLQSA-N	522.623	3.604	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc4ccccc24)C(C(=O)OCC)=C(C)N=3)cc1	409040693	HQRIMTGPXHTECX-DBLMTGOPSA-N	556.640	3.893	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409078810	IEXNUARRAUYURZ-YOKWNPFVSA-N	603.491	3.595	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409087918	VADTZOKCACLIPS-KEBMYNNESA-N	685.334	3.888	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409104452	ZUIDPVSZLAMHPP-XPCGLTFESA-N	617.509	3.725	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1cc(OCC)c(OC)cc1Br	409118542	OAJNLXUROZUUNB-FEYWKWKCSA-N	612.502	3.599	0	40	KHAB	
COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1I	409275064	HRSGAUANODXUIH-YBEGLDIGSA-N	500.358	3.595	0	40	KHAB	
COc1cc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)ccc1OCCCN1CCCCCC1=O	585280359	NHCXEPSMPRHMIW-PMERELPUSA-N	526.674	3.817	0	40	KHAB	
CCN(C(C)=O)c1c(I)cc(I)c(CCC(=O)O)c1I	4216611	LLLMGEDYKIIGPY-UHFFFAOYSA-N	612.971	3.890	0	40	KHAB	in-man
O=S(=O)(NCCCCCCNS(=O)(=O)c1ccc(I)cc1)c1ccc(I)cc1	8453324	ZNDBGGVCEVANIT-UHFFFAOYSA-N	648.326	3.713	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccccc1Cl	12294090	BDILJFQWKORFIR-YMFQVDJJSA-N	503.407	3.732	0	40	KHAB	
COc1ccc(OC)c(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)c3)n2)c1	12550252	UWDNFBJYJMOQQB-HOTGVXAUSA-N	517.629	3.878	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	16477749	OAPHVURVNHWLDX-UHFFFAOYSA-N	519.667	3.784	0	40	KHAB	
COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(c2cc(Cl)ccc2C)CC1	35999976	ANWJKNDMHZJBPF-UHFFFAOYSA-N	500.983	3.694	0	40	KHAB	
COCCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1	45899969	UREDFCMFVXRIBL-UHFFFAOYSA-N	511.500	3.525	0	40	KHAB	
COc1ccc(C(=O)COC(=O)CCC(=O)Nc2cccc(C(=O)OCC(=O)c3ccc(OC)cc3)c2)cc1	59211886	QGNNWUJIRDWMKH-UHFFFAOYSA-N	533.533	3.888	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(Cl)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	100290689	CLGOZJVCTQPVJK-SONWIMMPSA-N	573.481	3.691	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)CNC(=O)c2cccs2)cc1OC	100414384	SXYVEIHVFAHFNB-CUNXSJBXSA-N	569.655	3.700	0	40	KHAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2ccccc21	100876285	FFQXHIUEGSSALR-RQZHXJHFSA-N	521.620	3.758	0	40	KHAB	
CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4sc5c(c4C(N)=O)CC[C@H](C)C5)cc3C2=O)cc1	103137701	OOVFVKLDWWFPJC-HNNXBMFYSA-N	561.616	3.967	0	40	KHAB	
O=S(=O)(NC1CCCCCC1)c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5cccc(F)c5)c4n3)CC2)cc1	150369134	VAEZPAGDWNRQFQ-UHFFFAOYSA-N	643.767	3.684	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(Cc3ccc(I)cc3)C2=O)ccc1OCC(=O)O	215233503	DAHUPAPFEJRCEI-RQZCQDPDSA-N	525.320	4.000	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223859172	ONEQHNZTWMFFJZ-SFHVURJKSA-N	532.062	3.741	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223906038	QDQHUFUXSLGVHO-INIZCTEOSA-N	574.925	3.821	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224581029	JVFKWTUCRGOMTC-DEOSSOPVSA-N	545.702	3.502	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	224626969	JNTCHSAQSVYKKC-RUZDIDTESA-N	501.693	3.836	0	40	KHAB	
Cc1cccc(C)c1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224684116	MCBQMAVNXXJAKS-FQEVSTJZSA-N	503.640	3.685	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224716007	VENYJNTWWHOXNK-MRXNPFEDSA-N	589.350	3.920	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	224988250	FGYJKWQMGLSEPZ-HXUWFJFHSA-N	503.665	3.528	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225222836	KJSNYGYXCWAENS-SFHVURJKSA-N	576.513	3.850	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225281598	CAAUCKFBVGGMAL-MUUNZHRXSA-N	568.715	3.995	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	225487034	PVKUJLHAPUYSSE-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225557939	SGUSNUZMEYMEQX-RUZDIDTESA-N	558.100	3.809	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225572801	GIIWDYHXZVKYPM-FDDCHVKYSA-N	509.619	3.761	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	225601691	VUTGSWZTDMXUAB-INIZCTEOSA-N	560.500	3.719	0	40	KHAB	
COc1cccc(CN2CC(=O)N3CC[C@@H](CC(=O)NC4CC4)[C@@H](/C=C\COc4ccccc4C2)C3)c1	253400764	LSKIYAVDPPKTMC-YENFZODQSA-N	503.643	3.779	0	40	KHAB	
CCn1cc(CN2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c(C)n1	257325975	WVFRAMVNPIIYPL-MHZLTWQESA-N	502.103	3.999	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2	260749131	CJGZYKWCFKTFKI-XMMPIXPASA-N	616.534	3.720	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	260859905	HHYPVNSYOQSHGA-HHHXNRCGSA-N	581.735	3.943	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	261030546	XBZWXPYINHWZID-ROUUACIJSA-N	512.047	3.620	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(I)cc2)C1	408562085	MSBOFZOGVAFBQO-CYBMUJFWSA-N	534.803	3.993	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	408591621	JTEWZHKUURUZRU-UHFFFAOYSA-N	533.572	3.912	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)c(C)cc1Br	408686212	MXAMVJSJIYXWCW-MRXNPFEDSA-N	515.360	3.636	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	408826787	DBKSFXDYFBNPBH-DKOMQPSQSA-N	573.067	3.876	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1Cl	408828404	DVHNSLUNWUCKKM-ZRELAVNMSA-N	652.894	3.990	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\[C@@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1	409023744	OFMYRBIRXVASFB-IPHMJRBMSA-N	588.686	3.586	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccco3)c2=O)=N1	409037559	NXSILGBESNRCKC-UBXANZILSA-N	531.428	3.943	0	40	KHAB	
COc1ccc(OCCn2cc(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)c3ccccc32)cc1	409147346	VYFWJDKFRFJEFY-JLPGSUDCSA-N	521.595	3.624	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)N1CCOCC1	409204121	BMOBTNLXQXKYFU-QRVIBDJDSA-N	574.055	3.960	0	40	KHAB	
CNC(=O)C12CCCCN(C(=O)c3cc4ccccc4[nH]3)CCOc3ccccc3C(=O)N(CC1)CC2	643574296	ODWVHETYLDPYJQ-UHFFFAOYSA-N	502.615	3.841	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1OC	2125745	ZXDWMRMETRFEQU-LMTOTAIGSA-N	542.613	3.658	0	40	KHAB	
CCOc1ccc(-n2c(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nnc2-c2cccc(C)c2)cc1	3257760	LXYILLZORJJWJR-UHFFFAOYSA-N	551.694	3.740	0	40	KHAB	
CC(=O)Nc1nc(Cl)c2ncn([C@H]3O[C@@H](COC(=O)c4ccccc4)C[C@@H]3OC(=O)c3ccccc3)c2n1	4945847	ARIPZPPNSHITFE-MSYCTHLASA-N	535.944	3.808	0	40	KHAB	
CC(C)Cn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	8829612	FWJBQHUHXWCBCA-UHFFFAOYSA-N	564.133	3.684	0	40	KHAB	
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NCCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12	11867042	ZAJTZQFGVBCTKF-GTYOFVGBSA-N	532.637	3.731	0	40	KHAB	biogenic
Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)o1	12472922	XSOJWNFMNHBGST-NRFANRHFSA-N	507.547	3.569	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(C)cc1	12481521	DHMNRUCIUADPTQ-GIGWZHCTSA-N	527.625	3.814	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1OC)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13024075	ZBQZPZIHKOOSGF-RXFWQSSRSA-N	523.634	3.502	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	16682405	VKYYINKLPBAFGQ-RQLGBQGVSA-N	513.015	3.945	0	40	KHAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1	20021167	FDKCPUYMAPUIPI-UHFFFAOYSA-N	500.417	3.666	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(I)cc2)cc1OC	59833893	NIJIRFVTUOPZLG-HXUWFJFHSA-N	566.417	3.837	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	59924650	VBZPENFXCXQAIP-UHFFFAOYSA-N	612.126	3.887	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	100716078	VUKZEKRTVWOOAJ-CTDSRHSESA-N	532.618	3.787	0	40	KHAB	
O=C(CSc1ncc(S(=O)(=O)c2cccc(Cl)c2)c(=O)[nH]1)Nc1ccc(Br)cc1	101511643	WNKPDQPYYGTRLH-UHFFFAOYSA-N	514.810	3.749	0	40	KHAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1	150448734	HKTOJRVENNZNLD-UHFFFAOYSA-N	655.582	3.904	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222750545	WYQDUVHGLVRCCQ-CYBMUJFWSA-N	536.865	3.585	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	222834990	FQPWBJPHSJTCDD-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	222986122	AIIQBFFYFIFZOQ-SFHVURJKSA-N	500.448	3.621	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223066614	NYBVCTZIZZKEGE-VWLOTQADSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O	223145743	FCQYBPZAYFTDOZ-AREMUKBSSA-N	507.656	3.537	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCCCOC)cc1	223163461	HAPOIMDQLGJPKP-GDLZYMKVSA-N	583.726	3.849	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224026000	WCZWSNUZJIOAMG-IBGZPJMESA-N	536.094	3.899	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	224065547	LBWSPAGGHRIUHR-INIZCTEOSA-N	528.046	3.586	0	40	KHAB	
CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1	224163054	CXKPRBZTOYDRAT-RUZDIDTESA-N	509.628	3.851	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224259469	VHHFKBMRNKXDBS-KRWDZBQOSA-N	605.926	3.900	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	224598900	JLINLLKZJBSPMT-MHZLTWQESA-N	537.682	3.877	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C	224687521	XCBDKVSHVUZJJG-IBGZPJMESA-N	538.508	3.774	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225552734	QEBIJKYVWAEJDR-IBGZPJMESA-N	552.093	3.599	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)NCc2nc(-c3cccc(Cl)c3)no2)s1)c1ccc(Cl)cc1	225817428	YNPMTLGWZLEZHT-UHFFFAOYSA-N	511.372	3.626	0	40	KHAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)CCc3ccccc3F)CC[C@@H]2Oc2cccc(Br)c2)CC1	257278298	OBRNNTJIEYVCFR-OFVILXPXSA-N	546.481	3.981	0	40	KHAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)Cc3c(F)cccc3Cl)CC[C@@H]2Oc2ccc(F)cc2)CC1	257311791	ULACVMKXCAEODA-UUOWRZLLSA-N	505.993	3.621	0	40	KHAB	
CC[C@@]12CC(C(=O)OC)=C3Nc4c(cc(O)c(OC)c4OC)[C@@]34CCN([C@@H]41)[C@@H]1c3cc4c(cc3O[C@@H]1[C@@H]2O)NC1=C(C(=O)OC)C[C@]2(CC)[C@H]3N(CC[C@]143)C[C@@H]1O[C@@H]12	257528191	QZRIMAMDGWAHPQ-MHZSOSKLSA-N	794.902	3.997	0	40	KHAB	biogenic
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	260890055	CUCSQSHXAZNYPH-AVRDEDQJSA-N	524.083	3.837	0	40	KHAB	
CCOC(=O)c1cnc(SCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)nc1N	408541693	FDPHXJINHCXYOI-UHFFFAOYSA-N	525.656	3.837	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	408584855	VYVXJVPPBLWZOT-NRFANRHFSA-N	517.401	3.764	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408626159	ZPTJMZWICJTPDM-JXMROGBWSA-N	565.692	3.765	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1	408711026	NGJXMWMOXYXTFG-UHFFFAOYSA-N	542.654	3.974	0	40	KHAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)CC1	408713720	PYKGLBYROWFBBX-UHFFFAOYSA-N	510.031	3.546	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc(Cl)c(OCC(=O)O)c(Cl)c4)c(=O)n32)cc1	408827331	IVOCKPHLLSDUFM-WNBZBHRJSA-N	591.469	3.966	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1	408858095	JMGCKNZZQOTHFW-OCEWKHMESA-N	570.074	3.718	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(C)cc3)c2=O)=N1	408873071	MOLPSBIIBAGQCW-LWUPDDLQSA-N	506.624	3.904	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	408988875	RWKPSFBCDNKPTH-LQVYZAQWSA-N	568.651	3.878	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(I)cc(I)c3O)c2=O)=N1	409031705	KKKMKDGNNFVLHH-DDYRAIOVSA-N	672.282	3.713	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1ccc(F)cc1	409111759	CPEBFEAPZSZTQD-DWCUFGPVSA-N	539.588	3.705	0	40	KHAB	
C[C@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)c1ccccc1	409123381	GAADNYJKYYNASP-NGQVCNFZSA-N	632.764	3.880	0	40	KHAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)cc1OC	409204657	JEAMFHSTMPHWLJ-UHFFFAOYSA-N	504.992	3.896	0	40	KHAB	
Cc1ccc(CN2C(=O)N/C(=C/c3cc(Br)c(OCC(=O)O)c(I)c3)C2=O)cc1	409244295	ASVHQAFUHKFJCH-LZYBPNLTSA-N	571.165	3.918	0	40	KHAB	
CCOc1ccc(NC(SCC(=O)Nc2ccccc2Cl)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409378867	SUEXNGJDRNLVPJ-UHFFFAOYSA-N	502.980	3.785	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1I	409384575	DOOFFRNZVXDVJC-RQZCQDPDSA-N	571.345	3.849	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1	409410696	ONQWUMWAAUIBDX-UHFFFAOYSA-N	501.992	3.794	0	40	KHAB	
CC(C)n1cnc(S(=O)(=O)N2CCC(N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)CC2)c1	618256637	KPPJOEHWXJGXFU-UHFFFAOYSA-N	521.009	3.507	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1CCCCCCN1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	1615055514	OFDNBYILCPGTIM-ZGVWRMLKSA-N	776.894	3.873	0	40	KHAB	
CCCNC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)CCCCCCOc2ccccc2C(=O)N1	1615160392	OQFZMPZMKUFUPQ-CHQNGUEUSA-N	663.860	3.761	0	40	KHAB	
CCCc1nnc(NC(=O)c2cn(CC)c3cc(N4CCN(C(=O)c5ccco5)CC4)c(F)cc3c2=O)s1	1305194	HVPNNKCXGBLRCZ-UHFFFAOYSA-N	538.605	3.772	0	40	KHAB	
COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)COc1ccc2c(=O)c(-c3ccc(F)cc3)c(C)oc2c1	2116091	LYRSXUHAWHKWSO-HSZRJFAPSA-N	505.498	3.892	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(OC)c2ccccc12	2185768	OKZRRKMKBWJCBC-BIWBSIMWSA-N	544.629	3.977	0	40	KHAB	
COc1ccc(-n2c(=O)c3c4c(sc3n3c(S[C@H](C)C(=O)O)nnc23)CO[C@@H](C(C)C)C4)cc1	2313660	NBKHINYPHZYFRD-MLGOLLRUSA-N	500.602	3.766	0	40	KHAB	
CCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nc2ccccc2c1=O	2639698	GUUXPDJZEVLUOB-UHFFFAOYSA-N	500.646	3.712	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC(C)(C)NC4(C)C)cc2)CC1	4177852	SPWIVAGBOPEXBQ-UHFFFAOYSA-N	518.705	3.679	0	40	KHAB	
O=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S@](=O)C2)c1ccc(S(=O)(=O)N2CCCCC2)cc1	6184155	QMCLJAANFNWIKE-XIFFEERXSA-N	519.048	3.715	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C(C)C)cc2)cc1	6190859	PMGMQWMFGLCQOY-ZJSXRUAMSA-N	551.669	3.640	0	40	KHAB	
CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	8694072	CMCKRLWPTRHLNP-UHFFFAOYSA-N	528.052	3.947	0	40	KHAB	
O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O)NCCc1ccccc1	9617126	HKIVBYPOBRKOBY-UHFFFAOYSA-N	530.669	3.699	0	40	KHAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(F)ccc1C	10041473	KIMLBGZDIJNKJN-DHZHZOJOSA-N	513.595	3.823	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1	12480098	PWKQVYZFJLIUJF-HFZDXXHNSA-N	519.627	3.567	0	40	KHAB	
CCOc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5F)sc4n3)CC2)cc1	35447108	XOZPEGGDVCQLPJ-UHFFFAOYSA-N	508.579	3.706	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)c(C)c1	59853730	XPPBXAKDJANIHB-QHCPKHFHSA-N	550.058	3.923	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1	100277557	LGEBHUCTNZRCFT-KCWPFWIISA-N	579.057	3.969	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1	100284083	TWZRMOOXFUTURV-DEOSSOPVSA-N	529.622	3.846	0	40	KHAB	
O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1	101091407	BMCKFOUFCLGLHJ-RQXXJAGISA-N	520.305	3.899	0	40	KHAB	
CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc5c4=O)cc3)CC2)cc1	102914912	ATLHOUHFVCULHJ-UHFFFAOYSA-N	530.650	3.830	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)cc1	103122696	XWNYPIWELNJDDM-UHFFFAOYSA-N	536.650	3.868	0	40	KHAB	
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	104841001	OFIBQNGDYNGUEZ-IYUNARRTSA-N	594.734	3.991	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)Nc1ccc(CC(=O)N2CCCC2)cc1	222715896	ONBSKJNRDNQTSA-UHFFFAOYSA-N	511.575	3.809	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223007577	TUNQLUVKPJDCBK-QGZVFWFLSA-N	543.517	3.938	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223035960	MNPFLKDVASNXBX-NDEPHWFRSA-N	533.694	3.836	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	223471108	GYPLOOLYVQQTQW-SANMLTNESA-N	567.708	3.803	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223509469	CESKLAUGPVGLHV-NRFANRHFSA-N	533.691	3.584	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223514255	KPDWOLUFHYUEMS-RUZDIDTESA-N	572.525	3.991	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223663624	ANGDJTYYUTZQCR-HSZRJFAPSA-N	574.486	3.914	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(Br)c(Cl)c1	224330583	NEQOFQCDYXZVST-UHFFFAOYSA-N	517.829	3.703	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224434217	RVLFBGGBUYHJII-IBGZPJMESA-N	524.083	3.613	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	224546421	MDCFBDLEGGEENJ-UHFFFAOYSA-N	537.682	3.738	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224571717	LAVDSCFLGGAUCN-NRFANRHFSA-N	530.474	3.712	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(Br)c2)s1	224644467	BDNJHPJGFTVGOY-UHFFFAOYSA-N	601.526	3.717	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224750484	FIWUOTWUYNGZIM-HSZRJFAPSA-N	505.656	3.788	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	224777709	BTZFDESWGKIQDW-MHZLTWQESA-N	577.703	3.880	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	225395619	DRKVIYSNCDTLBN-SFHVURJKSA-N	576.046	3.609	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	225409927	URERMDZXQAVZHQ-NHCUHLMSSA-N	503.665	3.573	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)c2ccc(F)cc2)cc1	225465948	LZDAQOXFFVRKGY-NRFANRHFSA-N	541.645	3.972	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	225531097	XFWRSLQNACTFEG-MHZLTWQESA-N	521.683	3.764	0	40	KHAB	
COc1ccc([C@@H]2c3sc(=S)n(C)c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@@H]54)[C@@H]23)cc1	245238282	IQSDPJSZTKVEHJ-FTLBRRQFSA-N	516.666	3.773	0	40	KHAB	
O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccc(C(F)(F)F)cc4)C[C@@H]13)O2	253396385	DRZBTQBDXIXAOC-FIXSFTCYSA-N	529.559	3.644	0	40	KHAB	
COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CCOCC2)c1	257211357	BYOVMPPDEYICOW-UHFFFAOYSA-N	526.630	3.847	0	40	KHAB	
Cc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260863360	BVEWUKZPVKTGPT-OAQYLSRUSA-N	505.656	3.870	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1	408643265	QXRALNTZPVXRHY-ONGXBYRLSA-N	509.356	3.863	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cc(OC)c(OC)cc1Br)C(C(=O)OCC)=C(C)N=2	408766538	CRUQPEVTEMGMAN-FVTDTAELSA-N	645.528	3.520	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)S(C)(=O)=O	408927679	ZKHHKDPUGPTCMG-UHFFFAOYSA-N	582.498	3.972	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(I)c3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409029776	BHOOUXJAUGKUJQ-ZSOQTWPFSA-N	757.397	3.822	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409065804	UIJPUWISJAAYAS-UHFFFAOYSA-N	560.072	3.910	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1cccs1	409110552	WJXWZBKPFDQKJH-PJJVEECESA-N	548.045	3.973	0	40	KHAB	
CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409143582	HJLOZAHXHSNCON-MOBKVPTQSA-N	522.026	3.577	0	40	KHAB	
COC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Br	409249849	LXFIQRRLPJXTPR-CXUHLZMHSA-N	524.165	3.856	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccnc1)c1ccc(Cl)cc1	409374972	CKQZAHRFLNIWGW-OALUTQOASA-N	503.294	3.863	0	40	KHAB	
CCOC(=O)COc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c1Br	409399942	MEGRJRGTXUGMMC-QPEQYQDCSA-N	616.215	3.635	0	40	KHAB	
COC(=O)C[C@H](c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O)c1cc2ccc(OC)cc2n(C)c1=O	524730324	FKARXGQKWULLGA-WRGVRERRSA-N	574.586	3.885	0	40	KHAB	biogenic
COC(=O)C[C@H](c1ccc(OC)c(CO)c1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O	524730404	IDEWDAYPFNITEN-WHLCRQNOSA-N	523.538	3.525	0	40	KHAB	biogenic
CCCSc1nc(N[C@H]2C[C@@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3C[C@@H](OCCO)[C@@H]4OC(C)(C)O[C@@H]43)c2n1	605699830	WLEOHEIRUFTYCF-JFZLDFMESA-N	562.643	3.812	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	924878	BQSQZOAXVMGSBO-UHFFFAOYSA-N	522.579	3.708	0	40	KHAB	
O=C(CSCC(=O)N1CCc2ccccc21)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1	1332384	FOTHLZOASGIUIT-UHFFFAOYSA-N	507.685	3.541	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3F)n2C)sc(C(=O)N(C)C)c1C	2629675	XAHZSMOMGPWZGU-UHFFFAOYSA-N	505.597	3.600	0	40	KHAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)OCC(=O)c1ccc2c(c1)OCCO2	2640295	BIRGFEQVZRVLQE-KPKJPENVSA-N	505.548	3.649	0	40	KHAB	
C[C@@H](OC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)C(=O)Nc1ncc(Cl)cc1Cl	3337181	WSKBIIVPRCFNOZ-LLVKDONJSA-N	505.335	3.950	0	40	KHAB	
CC(=O)CCC(=O)O[C@@H]1C[C@@H](n2cnc3c2N=CN[C@@H]3NC(=O)c2ccccc2)O[C@@H]1O[P@@](=O)(O)Oc1ccc(Cl)cc1	5225317	BFXPUCOJJXHAIP-MIDQIFMJSA-N	631.966	3.950	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N	6462213	VCNHYVXHSHWFNS-NRFANRHFSA-N	527.622	3.660	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1	6601522	FJFKZYSCBDXFRO-LJQANCHMSA-N	515.661	3.583	0	40	KHAB	
CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)n2-c2ccccc2OC)s1	11852297	CJJGYKJGYHVOPQ-UHFFFAOYSA-N	547.713	3.962	0	40	KHAB	
Cc1ccsc1[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21	12480600	WRXCMLOEXMVTMG-OFVILXPXSA-N	503.628	3.867	0	40	KHAB	
Cc1ccccc1[C@@H](C(=O)NC[C@@H]1CCCO1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21	12483844	YSXHDSHLSJDJMY-OUTSHDOLSA-N	511.626	3.848	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)CCS(=O)(=O)c1ccccc1	13149910	FBVIINSLTINJLC-UHFFFAOYSA-N	509.005	3.952	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSCc3c(F)cccc3Cl)C2)cc1	13679475	KWLGOGLAKXGTQI-MRXNPFEDSA-N	501.045	3.938	0	40	KHAB	
COc1cc(-n2c(=O)c3ccccc3n(CC(=O)c3ccc(Br)cc3)c2=O)cc(OC)c1OC	17434261	XDMAZEMSWLQLSW-UHFFFAOYSA-N	525.355	3.824	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl	22528489	XCHOGEPHKOJKAN-UHFFFAOYSA-N	520.032	3.594	0	40	KHAB	
Cc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1	22871795	RQSQXDHKEIEWKN-NDEPHWFRSA-N	541.656	3.964	0	40	KHAB	
O=C(NCc1ccc(CN2CCCC2)cc1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	38831566	QTLOOYNRFORZOY-UHFFFAOYSA-N	532.710	3.719	0	40	KHAB	
CCCOc1ccc([C@H]2CN3C(=O)CN(CCN4CCOCC4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OCC	70700282	LTZJGDGWXZRFSA-QNLPTKCRSA-N	560.695	3.719	0	40	KHAB	biogenic
COc1ccc(CCN2C(=O)C[C@@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1OC	100552059	ZUBYGKHFFFCHHL-AREMUKBSSA-N	513.638	3.781	0	40	KHAB	
COc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)cc1	101331329	NSIOTQIPPGORRZ-UHFFFAOYSA-N	535.000	3.561	0	40	KHAB	
COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C	101788132	RPOHKNUVOFWYQF-UHFFFAOYSA-N	553.683	3.944	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	102779219	OLXZEAZGVOQUOE-VVOOWDFBSA-N	603.491	3.595	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4ccc5c(c4)OCO5)n3-c3ccccc3)CC2)c1	102895576	BFENAHBSCPMABC-UHFFFAOYSA-N	591.715	3.905	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c(C(=O)OCC)c1C	103112784	PTWCMJCIYLWOHK-UHFFFAOYSA-N	587.072	3.643	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(S(=O)(=O)Nc4cc(C)ccc4C)c3)CC2)cc1	113632422	OVBMPWOBURHYIK-UHFFFAOYSA-N	541.695	3.868	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccccc3C)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	113633433	HHLCGUIWJRGGLO-UHFFFAOYSA-N	562.113	3.685	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223158938	KNNNXEXZDXRAHH-NRFANRHFSA-N	512.047	3.967	0	40	KHAB	
COC(=O)c1c(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)sc2c1CCCC2	223189100	RDOJLLOETXXZKK-UHFFFAOYSA-N	513.022	3.972	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223298028	CAGISWASEVPNIX-OAQYLSRUSA-N	514.475	3.930	0	40	KHAB	
CCCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)s1	223359158	WXQJBXZUPBUTKP-GOSISDBHSA-N	506.631	3.644	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224663100	MFDWDPUFOOVYIL-OAQYLSRUSA-N	503.665	3.575	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224685587	STMKVYTYCOZUDY-JOCHJYFZSA-N	512.047	3.825	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1	225185955	BZMRGESPPAIJHL-LJQANCHMSA-N	500.020	3.699	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225283576	GTIIEUVGXAUNDS-VJGNERBWSA-N	515.654	3.884	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225567390	HTWUIFBRGCHDRC-GOSISDBHSA-N	538.066	3.557	0	40	KHAB	
C[C@H]1C[C@@H](C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC[C@@H]3CCCO3)n2)C1	225908748	BYVSKTZXAPXUOR-XJUOHMSHSA-N	509.724	3.751	0	40	KHAB	
C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2	253529459	XFSINJHEMLPDRL-ZLGIVVLRSA-N	528.627	3.745	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260933263	BQQXDXYEXDJWCY-HXUWFJFHSA-N	503.640	3.685	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	260935259	ICGWXVGZTXICOT-QPPBQGQZSA-N	517.692	3.800	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260958718	XQPRULYWQMHNLR-LJQANCHMSA-N	531.650	3.661	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	260962818	LHULZAKWTDGWMT-NBGIEHNGSA-N	533.691	3.582	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	261017738	VQEDBGBTCFRGGA-OFVILXPXSA-N	517.692	3.800	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	261020861	IHTUZXWHFBUOFV-ROUUACIJSA-N	554.507	3.556	0	40	KHAB	
CCOc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1	408629996	LVGWCFPWLKKECK-HXUWFJFHSA-N	569.680	3.868	0	40	KHAB	
Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)CN(C(=O)c3ccc(Cl)cc3)N3C(=O)CCC3=O)cc2)cc1	408642545	NCKYLDZPBRSEAT-UHFFFAOYSA-N	540.981	3.805	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1ccccc1C(F)(F)F	408658880	RSKYHIBABNMCRO-LBPRGKRZSA-N	518.275	3.687	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1	408667138	QGDQOEJBLSOXBH-ONDOQCJMSA-N	502.954	3.856	0	40	KHAB	
O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cc(Cl)ccc1Cl	408682434	GIXZLSXASMFHNI-DUYGSNODSA-N	513.377	3.894	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	408760066	QVCDJIWJRLDXHZ-ZYSRDMNZSA-N	554.624	3.870	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408907687	OTOUXPVVADXCSC-ZMIGGIFCSA-N	552.649	3.613	0	40	KHAB	
COC(=O)COc1c(I)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC	409073871	JBNNNCWOPWHERN-VIZOYTHASA-N	542.713	3.602	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2	409076806	CIDUBGXGFHZWJK-KEBLUXQBSA-N	583.666	3.824	0	40	KHAB	
COC(=O)COc1c(I)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC	409250260	WRKIEWYEFJPCNQ-OVCLIPMQSA-N	542.713	3.602	0	40	KHAB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2Cl)c1	409375173	GRVHYDWYXIRAGB-FGZHOGPDSA-N	527.913	3.832	0	40	KHAB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccccc1OC	524728993	NAPQXLKGNVTDGM-PNYNHVFASA-N	519.642	3.745	0	40	KHAB	biogenic
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2cccs2)n1	887701	DJIMHGGBYXZZOC-WIOPSUGQSA-N	552.607	3.745	0	40	KHAB	
CCOC(=O)c1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1	922471	UMOMMADXVFEWDG-DEOSSOPVSA-N	504.591	3.532	0	40	KHAB	
COc1cc(CN([C@@H]2CCCC[C@H]2C)S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc(OC)c1OC	933298	ASXZSKMSJHUJGG-WZONZLPQSA-N	552.715	3.923	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1CCc1ccccc1)C1CCCCC1)OCCO3	1373998	CDMMRMKFPOFHPI-UHFFFAOYSA-N	500.603	3.863	0	40	KHAB	
O=C(Nc1ccc2c(c1)OCO2)[C@H]([C@@H]1CC=CCC1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21	1419051	VYSKATJEYNDZOP-PIKZIKFNSA-N	524.581	3.947	0	40	KHAB	
CCOC(=O)c1sc2nc(CSc3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)[nH]c(=O)c2c1C	3302713	HOYLNCKDEKODRV-UHFFFAOYSA-N	518.573	3.838	0	40	KHAB	
CCOC(=O)c1c(NC(=S)NC(=O)c2c(I)cnn2C)sc2c1CC[C@@H](C)C2	6599766	BVXXVJSLJOMMER-SECBINFHSA-N	532.429	3.515	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC4(CC2)OCCO4)c2cc(Cl)ccc23)cc1C	9319282	OTQLIVUSEYEKBO-UHFFFAOYSA-N	514.007	3.724	0	40	KHAB	
CCOC(=O)c1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12	9519818	SECYSBUVZDKJHJ-UHFFFAOYSA-N	525.627	3.633	0	40	KHAB	
CCc1ccc(OCc2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)n2CC(C)C)cc1	12656247	URKWBNRXXIMXMU-UHFFFAOYSA-N	511.648	3.745	0	40	KHAB	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O	12661513	PUKMCTZYHAKDEA-JQTJFKPGSA-N	517.619	3.645	0	40	KHAB	biogenic
CCOC(=O)N1CCN(CN2C(=O)[C@]3(SCC(=O)N3c3ccc(C)c(Cl)c3)c3ccccc32)CC1	16682944	IUFRXEPBGFIUTD-RUZDIDTESA-N	515.035	3.659	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	16692964	HSOTVSXZSJPABE-ZDQFFALBSA-N	522.623	3.604	0	40	KHAB	
COc1cccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2C)=C(C)N=3)c1O	17135929	FQTXTWOERYOFLM-XOYGFPHKSA-N	517.632	3.958	0	40	KHAB	
COc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c2)c1	32966463	MIGLHMZWNTYZNX-IDISGSTGSA-N	513.660	3.995	0	40	KHAB	
CC(C)Oc1ccc(CNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1	44932249	DQTDWFVTFXHCID-UHFFFAOYSA-N	507.656	3.910	0	40	KHAB	
CCOc1ccc(CN2CCN(C[C@@H](O)COc3ccc(OC[C@H](O)CN4CCN(Cc5ccc(OCC)cc5)CC4)cc3)CC2)cc1	49918144	WNUCKYJPYJTWOD-KKLWWLSJSA-N	662.872	3.599	0	40	KHAB	
COc1cc(-c2nc(Cn3ccn4nc(-c5ccc6c(c5)OCO6)cc4c3=O)c(C)o2)cc(OC)c1OC	65331057	MHLGPOBWVIABOS-UHFFFAOYSA-N	516.510	3.929	0	40	KHAB	
CCOC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3n2C)c1	100338098	DUWRPEWATVTVPU-IADCTJSHSA-N	595.660	3.564	0	40	KHAB	
COCCn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21	100872948	USZXVGDKNFXCPX-WCTVFOPTSA-N	518.620	3.953	0	40	KHAB	
CCOc1ccc(-c2ccc(OCCNS(=O)(=O)c3ccc(I)cc3)nn2)cc1	101030041	UFDCSKVDPFKRSU-UHFFFAOYSA-N	525.368	3.504	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(C(C)C)cc2)cc1	108881468	LZRNEFWHIHSYSY-UHFFFAOYSA-N	571.721	3.973	0	40	KHAB	
CCc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccccc2)cc1	140065758	QEOHSCROYXIIKV-UHFFFAOYSA-N	551.650	3.674	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	216413918	XACDPZHSPVMVRZ-UHFFFAOYSA-N	558.653	3.974	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222512602	KGUWCFDMWPRZHG-VWLOTQADSA-N	525.646	3.595	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222518705	NUAITPOIEFZPRX-WZONZLPQSA-N	568.534	3.946	0	40	KHAB	
COc1ccc(C(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1S(=O)(=O)N1CCCC1	222906120	SPTHMNADLGVQAH-UHFFFAOYSA-N	503.024	3.913	0	40	KHAB	
CCCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	222948740	IANQDJIVMGCYKL-NRFANRHFSA-N	517.692	3.650	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223054939	DPBYUGFSBBBFGK-NRFANRHFSA-N	547.718	3.972	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223071891	XIWPOHVGRBUIMV-SFHVURJKSA-N	512.047	3.887	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223128702	KKRJZXLJBUFSIL-LJQANCHMSA-N	523.646	3.886	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223353185	BTKFIRPKNKZTMW-NRFANRHFSA-N	528.458	3.515	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](C(=O)NCc2cccnc2)c2ccccc2)cc1	223511852	XJVJRGDANGXLCE-WJOKGBTCSA-N	586.714	3.938	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223702221	YHRQENIJFLRPFD-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223902131	FTRLQSJVOUSDKL-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224091917	FWJIRBSQAALIPH-AREMUKBSSA-N	565.692	3.656	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)s1	224297623	FSPATBNMOSICCY-UHFFFAOYSA-N	550.728	3.676	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	224589629	GUVOWWSNCUHEKR-RUZDIDTESA-N	517.692	3.747	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224808268	RSOVUGGPMZQPAA-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224948365	QEOQGDHPSLQKGG-MHZLTWQESA-N	572.678	3.742	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	225035509	JTMYHFISXYBTMC-JOCHJYFZSA-N	517.692	3.802	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	225146101	MIZJCMGDFMSKEA-OALUTQOASA-N	524.083	3.837	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1	225186202	LPVKZZKDONDTCO-LJQANCHMSA-N	544.471	3.808	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225195264	JVQKECFPVLBKFW-FQEVSTJZSA-N	513.635	3.933	0	40	KHAB	
Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)c1	225643513	DASWABZBHFFRAT-LOSJGSFVSA-N	500.632	3.713	0	40	KHAB	
COCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl	225801668	GRQQMQZBSYPPHG-UHFFFAOYSA-N	532.043	3.942	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)C[C@H](NS(C)(=O)=O)c4ccc(OC)cc4)cc32)cc1	225953397	KIIAXCWVGIXKAX-DEOSSOPVSA-N	523.611	3.526	0	40	KHAB	
Cc1cccnc1CN1CCO[C@@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1	257224070	FAEOUXBRGGELGE-MHZLTWQESA-N	502.055	3.684	0	40	KHAB	
CN(Cc1ccccc1)C(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)CN2CCOCC2)C1	257238846	HMTPNMTYCMAPNM-MUUNZHRXSA-N	514.066	3.709	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260873158	BFTSNFQWGLASIK-GCJKJVERSA-N	554.109	3.845	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	408687358	UQECREZWFVIFAI-ZZIVYHAGSA-N	506.602	3.785	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(F)(F)F)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408865972	FBUHRUGPMOOLTB-WLJFKGHSSA-N	547.555	3.856	0	40	KHAB	
O=C(O)COc1c(Br)cc(I)cc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O	409013818	VZPWFJBKHZOXLV-YBFXNURJSA-N	686.322	3.902	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409033202	NUTLADQVILPGJB-DKOMQPSQSA-N	664.518	3.913	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409088143	DSMBNADXBBQESK-SRKIZSPNSA-N	513.413	3.569	0	40	KHAB	
COc1cccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1OCC(=O)Nc1ccc(C)cc1	409091436	UKAGCTHTRJHDMD-HZHRSRAPSA-N	528.565	3.861	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(Br)c1O	409197656	LMUFKSALOUJKBB-XSFVSMFZSA-N	546.443	3.939	0	40	KHAB	
CN(C)CCNC(=O)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCCCCCCCCCOc2ccccc2C(=O)N1	1615153771	DJJWTNUODYWWAJ-KYJUHHDHSA-N	621.823	3.600	0	40	KHAB	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1OC[C@@H](N)C(C)C)C(=O)O	2037879817	RLJNVLKWGADCID-VJBWXMMDSA-N	518.054	3.659	0	40	KHAB	
Cc1cccc(C)c1NC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2c(C)c(C(=O)N(C)C)sc21	2687531	MJOUFSBHMXSIPC-UHFFFAOYSA-N	508.575	3.619	0	40	KHAB	
COCCCN(S(=O)(=O)c1ccc(OC)c(OC)c1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl	3426180	CEBQBCJOHKJDDL-UHFFFAOYSA-N	531.958	3.792	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(C)ccc(C)c4s3)cc2)CC1	9427505	SFDCRFFEQBOVLO-UHFFFAOYSA-N	502.618	3.628	0	40	KHAB	
Nn1c(SCC(=O)Nc2ccc(Br)cn2)nnc1-c1cc(-c2ccc(Cl)cc2)n[nH]1	9449257	BVNJKPVLDHMFCW-UHFFFAOYSA-N	505.789	3.591	0	40	KHAB	
CCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)sc2c1CCCC2	11131804	MGTPMQCKHOQIRA-UHFFFAOYSA-N	506.646	3.852	0	40	KHAB	
Cc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)nc12	12140811	PJSJQOVKUANPEK-KDURUIRLSA-N	516.689	3.611	0	40	KHAB	
O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1	12489213	DDWYESJSLRFCEX-WIOPSUGQSA-N	509.603	3.682	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2cccs2)c1	12710925	SJWVNYVCZYKCNX-HXUWFJFHSA-N	513.645	3.731	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCCCN3CCOCC3)cc2c1	19824581	UINNZTKQKHPBBN-UHFFFAOYSA-N	512.651	3.665	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2ccccc2F)c1	21577357	MXHHUSGZMVOCJE-UHFFFAOYSA-N	520.586	3.702	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)CC1	26110455	NSSSYPCBLRIWBR-GOSISDBHSA-N	526.486	3.893	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C(=O)N1CCCCC1	26116638	XQKGNQJCVZPAAO-UHFFFAOYSA-N	523.702	3.620	0	40	KHAB	
C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C)cc1	33752702	ABWLDIQFEFRSTI-UKTHLTGXSA-N	507.616	3.850	0	40	KHAB	
CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)ccc1OC	100093990	PIZLYSQKBUNCMQ-UHFFFAOYSA-N	544.438	3.963	0	40	KHAB	
O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2	101391350	UQRYPVGZWLLCCE-GVVNTEAZSA-N	554.990	3.760	0	40	KHAB	
C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	102975731	FBPQDFDEODXETB-KRWDZBQOSA-N	563.679	3.517	0	40	KHAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2)c1	103137473	JCACGVSXIDEBRT-UHFFFAOYSA-N	557.584	3.686	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccccc1F	140067784	USRVUMVDHUANRE-UHFFFAOYSA-N	574.578	3.897	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(Br)c(Br)c1O	205707270	AUJVDXURPDYRCL-BJMVGYQFSA-N	509.172	3.914	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222424318	XSPRQDCSIAGIDR-HXUWFJFHSA-N	527.618	3.501	0	40	KHAB	
COc1cc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc(OC)c1OC	222551285	DSDIFALQOBPJAM-QFIPXVFZSA-N	512.628	3.925	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222703883	OBTJOCAIWHHVTO-INIZCTEOSA-N	500.448	3.540	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	222937097	UYHNDEUPZRLQHV-XMMPIXPASA-N	501.693	3.951	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223099265	ISUMOIPSSQFKMB-MHZLTWQESA-N	521.683	3.846	0	40	KHAB	
CC(C)OCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223152994	MFILBCADEZJRSU-YTTGMZPUSA-N	655.789	3.797	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223255637	YDNJGFWOIXWHGA-JOCHJYFZSA-N	531.675	3.602	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223355856	YHEQHGIJCOLPQS-XMMPIXPASA-N	554.068	3.651	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223390469	VZRQCRCYDLPSKW-QFIPXVFZSA-N	566.120	3.989	0	40	KHAB	
Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)s1	223681877	PGZFPINLBDYZIV-UHFFFAOYSA-N	504.981	3.623	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(Cl)cc2)c2ccc(F)cc2)cc1OC	223846024	SWNNJKFPRHPTTQ-UHFFFAOYSA-N	522.982	3.887	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1	224070346	OLQBDKKRQSWGRG-HSZRJFAPSA-N	537.682	3.877	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCO2	224145432	JYDGJXAGFXBBLM-KRWDZBQOSA-N	582.517	3.666	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(I)cc1	224309278	LWSNHQVAOAPGDJ-INIZCTEOSA-N	512.363	3.999	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	224379238	FKAAAXQNQDBLJY-DEOSSOPVSA-N	503.640	3.766	0	40	KHAB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224410739	RCLYELKABWVSFT-HSZRJFAPSA-N	592.567	3.908	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	224605279	KQUWITMRQNJFPX-UHFFFAOYSA-N	583.707	3.829	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225717323	ZWLWOAUTIHIHAF-DEOSSOPVSA-N	503.665	3.573	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	225757719	IZPDYXDRJBLPCU-REWPJTCUSA-N	533.691	3.582	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1	226004809	RJCJUHCUIZYWBI-HSZRJFAPSA-N	559.438	3.607	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	260999930	RNCDJOMCEFAXAG-DHLKQENFSA-N	501.693	3.834	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	261034512	XUPLTJYWWGVUFY-RTWAWAEBSA-N	517.692	3.917	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	261091281	UBCSMXPPUHUIBE-MSOLQXFVSA-N	538.066	3.557	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1C	408635837	HYCOIMQRKAEFKI-UHFFFAOYSA-N	554.621	3.958	0	40	KHAB	
NC(=O)C[C@H](C(=O)OCc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21	408648895	CTNJFSXFDLDPGZ-VRTXKXEJSA-N	549.410	3.567	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OCC	408739251	UQAPWDKRWNTRCQ-LJJBLSSYSA-N	634.492	3.819	0	40	KHAB	
CCOC(=O)COc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2	408829373	FRFKTRBCVXVKBT-GLSAMTQTSA-N	599.503	3.811	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409094168	COZKJIRXEGGZAB-XPCGLTFESA-N	526.058	3.774	0	40	KHAB	
COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O	409163795	XWRSNBARDLKDBQ-VCHYOVAHSA-N	519.373	3.984	0	40	KHAB	
CO[C@@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCN3C(=O)NC(C)(C)C3=O)cc2)CC1	585281379	ZIYAKGUALGRKSB-NDEPHWFRSA-N	513.610	3.985	0	40	KHAB	
CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc21	643579368	UXQFMBGOHBTJHE-UHFFFAOYSA-N	528.719	3.834	0	40	KHAB	
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1	918198	RZPJECYKKZAHDT-UHFFFAOYSA-N	508.552	3.665	0	40	KHAB	
COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O	1242600	VOLWCVWAWZLVHW-VWLOTQADSA-N	552.587	3.797	0	40	KHAB	
CC1(C)Oc2ccc(C(=O)Nc3ccccc3)cc2N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O	1342389	BVMPQFKEAUGCPE-UHFFFAOYSA-N	516.573	3.931	0	40	KHAB	
COc1cc2cc(CN(Cc3ccc(C)cc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2cc1OC	1373676	ZOOKVCQZRWNVDL-UHFFFAOYSA-N	500.559	3.684	0	40	KHAB	
COc1ccc(NC(=O)CSc2nc3ccc(N4CCOCC4)cc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1	2976239	SIMKJAUXNXFNQH-UHFFFAOYSA-N	560.632	3.750	0	40	KHAB	
C[C@H]1CCc2c(sc3nc(COC(=O)[C@@H]4CCCN4S(=O)(=O)c4ccc(Cl)cc4)[nH]c(=O)c23)C1	3314746	XJEOCPKKRIAVPM-GUYCJALGSA-N	522.048	3.659	0	40	KHAB	
Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)cc2C1=O	3326048	KIJIYHNPJCOMAL-AWEZNQCLSA-N	531.590	3.876	0	40	KHAB	
COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)c5ccc(C(F)(F)F)cc5)CO[C@H]34)n2)cc1	5434199	URQSIUQVLIYYBS-FNAHDJPLSA-N	500.477	3.548	0	40	KHAB	biogenic,in-vitro
CC(C)[C@@H](NC(=O)[C@@H](CCCCN)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)O	5706724	QOERQYGLLGWDIN-DHIUTWEWSA-N	513.591	3.685	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	8445252	PNKBTZXVWBDLDA-QCHPHUCNSA-N	634.492	3.904	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1F)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	12483227	GEFWAXOPQTWJOQ-AVRWGWEMSA-N	507.591	3.697	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1	16292583	SPQSOIZSVNXWIC-UHFFFAOYSA-N	507.612	3.610	0	40	KHAB	
Cc1ccccc1N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCCC1	19941280	QDQJZDLEFOSBLU-HSVJZKSBSA-N	501.624	3.692	0	40	KHAB	
O=C(NCCCN1CCCC1)c1ccc(Cn2c(S)nc3ccc(Br)cc3c2=O)cc1	20644166	RYSRWADAWZFAAL-UHFFFAOYSA-N	501.450	3.712	0	40	KHAB	
Cc1cc2nc(CSc3nc4ccc(NC(=O)CN5C(=O)c6ccccc6C5=O)cc4s3)cc(=O)n2o1	33355793	YCXSDZPYSKSNMI-UHFFFAOYSA-N	531.575	3.733	0	40	KHAB	
CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1	38139387	ZGCCMGXJWZFWMT-UHFFFAOYSA-N	541.073	3.557	0	40	KHAB	
CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O	38140763	JBQIHOASDQXPJU-GSLIJJQTSA-N	528.609	3.603	0	40	KHAB	biogenic
CC(=O)c1ccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(Br)cc3)c2=O)cc1	49421572	DUNUGINVYKDTCE-UHFFFAOYSA-N	517.401	3.902	0	40	KHAB	
COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2C)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1	97981667	VTFUTDJKJJOHSA-KFDHSVMUSA-N	552.697	3.758	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccccc1)c1ccc(OC)cc1OC	100363115	YVZVRGSLIGINOT-GDLZYMKVSA-N	545.640	3.761	0	40	KHAB	
COc1cccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)c1OC	100364682	NAEPSZGZPFGFON-AREMUKBSSA-N	545.596	3.866	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	100729289	ZUACOQJOLOQIAN-XPCGLTFESA-N	541.025	3.776	0	40	KHAB	
CC(C)(C)c1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc(C(C)(C)C)c1	102938515	CQBJMPJWVBQWOB-UHFFFAOYSA-N	601.766	3.935	0	40	KHAB	
C[C@H]1CN(Cn2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n([C@@H](C)c3ccccc3)c2=S)C[C@H](C)O1	102992160	YTVMVAKZOSDDHM-FKBYEOEOSA-N	557.742	3.778	0	40	KHAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCN1C(=O)S/C(=C/c2ccc(Cl)c(Cl)c2)C1=O	103022802	ZOOQSCVMOCEPNI-TUCKHDPASA-N	596.514	3.880	0	40	KHAB	
C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	103084785	CIDFHBVCRIRUNF-FQEVSTJZSA-N	564.689	3.585	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN(c4ccccc4F)S(=O)(=O)N(C)C)cc3)cc2)n1	215962075	QQCUQMODGDPGMP-UHFFFAOYSA-N	598.682	3.790	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	222375976	FIWODBCWWRWXQL-FQEVSTJZSA-N	605.498	3.958	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	222402536	QEUXQRWWPVBEKI-QFIPXVFZSA-N	507.656	3.916	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222517484	OXLCJYSXJMKBFK-XUZZJYLKSA-N	517.692	3.800	0	40	KHAB	
COC(=O)c1cn(C(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c2ccccc12	222597393	OPCAMURBCRDGII-UHFFFAOYSA-N	517.607	3.623	0	40	KHAB	
COc1ccc(C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1S(=O)(=O)NCCc1ccccc1	222929050	ODKKHBGRHOZDIW-UHFFFAOYSA-N	537.667	3.523	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	223075097	IRPAKQSSSIRYFG-LJQANCHMSA-N	538.508	3.857	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223333359	UBUKAGSDOROBTL-SANMLTNESA-N	558.100	3.891	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223684946	AKXHIPLQKGBJFU-HSZRJFAPSA-N	509.619	3.763	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223712765	BFNIHYQPLWXJEP-XMMPIXPASA-N	501.693	3.852	0	40	KHAB	
O=C(NCCOc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	224368088	AIFZUJOXQIXGJL-UHFFFAOYSA-N	515.857	3.840	0	40	KHAB	
Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCc1cccc(CN3CCCC3)c1)O2	224625404	DRANXOLEKZYPHD-MHZLTWQESA-N	505.640	3.864	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225377674	SMXJZVAXNJKLPR-HSZRJFAPSA-N	568.534	3.866	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	225446943	ZPDGMMDJNROBRK-LJQANCHMSA-N	574.497	3.816	0	40	KHAB	
NC(=O)Cc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Br)cc2)cc1	226038752	QLWCELWTAZXLTE-UHFFFAOYSA-N	550.862	3.960	0	40	KHAB	
CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(C4CCCCC4)C[C@H]3C(=O)NC[C@H]1O2	253398704	HINGZUNJEIBJIT-JGDRUYDSSA-N	568.759	3.513	0	40	KHAB	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@H]2C	253599614	WXMARHKAXWRNDM-HKKUKBKNSA-N	576.771	3.538	0	40	KHAB	endogenous,in-man
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	260762331	PEVNQUASQJJWMQ-AREMUKBSSA-N	558.100	3.891	0	40	KHAB	
Cc1cc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)ccc1Br	261029572	JHWJZLQYYFCAOB-QGZVFWFLSA-N	556.498	3.995	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCO2	261100340	WAHNPPIUYDCVBI-QGZVFWFLSA-N	538.066	3.557	0	40	KHAB	
Cc1cccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC[C@@H]2CCCO2)c1C	408578437	UOIMFALHTILVJI-SFHVURJKSA-N	513.392	3.638	0	40	KHAB	
Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccccc2)c1	408620607	PSHLOTQYFBYTDK-QFIPXVFZSA-N	507.612	3.738	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408825481	KBWUNBWVGSZFMM-OCEWKHMESA-N	536.650	3.993	0	40	KHAB	
COc1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	408988265	HLPCNUAUHQEKLM-FQEVSTJZSA-N	536.391	3.828	0	40	KHAB	
CCc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OCC(=O)OC)cc3Br)N(CC(=O)OC)C2=S)cc1	409056902	FGNPPHZIQQFDFI-GRSHGNNSSA-N	577.453	3.720	0	40	KHAB	
COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)c(O)c(OC)c1	409057555	HITIJAALKLGIMH-NVNXTCNLSA-N	511.781	3.964	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409170133	TWIYHRISXIDJGH-PNZYDNNZSA-N	587.645	3.731	0	40	KHAB	
Cc1ccc(NC(SCC(=O)Nc2ccc(Br)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409379350	WIVOZKXRJPMAGT-UHFFFAOYSA-N	517.405	3.803	0	40	KHAB	
COc1ccc(CN2CCOC[C@@](O)(COc3cc(F)cc(F)c3)C2)cc1OCCCn1ccnc1C	585287305	MJPQAZNQBCZYKI-HHHXNRCGSA-N	517.573	3.590	0	40	KHAB	
CCn1nc(C(C)C)cc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C(C)C)NC(=O)C1	643558416	DEHFFNKFTZHGJB-QFIPXVFZSA-N	532.085	3.865	0	40	KHAB	
Cc1noc(-c2ccccc2OCC(=O)N2CCN(C(C)C)CCCN(S(C)(=O)=O)c3cc(Cl)ccc3C2)n1	643559814	BXNGURQCQKPDRT-UHFFFAOYSA-N	576.119	3.986	0	40	KHAB	
CC(=O)N1CCC(c2cnc(CCC(=O)N3CCN(CC(C)C)CCCN(C(C)=O)c4ccccc4C3)cn2)CC1	643561589	UOMOGMZDRLALEQ-UHFFFAOYSA-N	562.759	3.879	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1	6878703	GAMJMMUYJAXJKM-HHHXNRCGSA-N	580.736	3.967	0	40	KHAB	
COc1cc(CN(Cc2cccs2)S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc(OC)c1OC	6906226	QDRDWGUPUKHXDH-UHFFFAOYSA-N	552.696	3.606	0	40	KHAB	
CCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3nc(C)cc(Nc4ccc(OC)cc4)n3)CC2)c1	17307251	GBJWFQHFNOJJHY-UHFFFAOYSA-N	527.647	3.846	0	40	KHAB	
COc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1	19940378	KQXQTAAASHWJPJ-RUZDIDTESA-N	503.582	3.689	0	40	KHAB	
Cc1cc(OC[C@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc(C)c1Cl	22914626	XUKPAAVJMUCGLB-JOCHJYFZSA-N	522.045	3.764	0	40	KHAB	
CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C[C@@H]2CCCO2)cc1)c1nc2ccc(Cl)cc2s1	60209313	ZENLHFGHUCPGET-IBGZPJMESA-N	537.107	3.958	0	40	KHAB	
Cn1c([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)nc2ccccc21	100338122	XSNJSNLPDCQKGW-DFHRPNOPSA-N	555.614	3.522	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NC4CCCCC4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100431106	SHQCEMLQVKQECN-MQLLRXRXSA-N	549.712	3.676	0	40	KHAB	
CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1	100777967	LDWLOOALTYTPDA-FVTFTPSCSA-N	503.640	3.791	0	40	KHAB	
Cc1ccc(-c2ccc([C@H]3c4sc(=O)[nH]c4S[C@H]4[C@@H]5C[C@H]([C@H]6C(=O)N(CCC(=O)O)C(=O)[C@H]56)[C@H]34)o2)cc1	100971901	TXDZFIAFLUWLRK-DHIMYPKVSA-N	536.631	3.953	0	40	KHAB	
Cc1c(OCC(=O)NC[C@H]2CC[C@H](C(=O)NC[C@H]3CCCO3)CC2)ccc2c3c(c(=O)oc12)CCCC3	101411079	QUSYSPGCWRPBLF-QHAWAJNXSA-N	510.631	3.577	0	40	KHAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1	102099170	MTVQFUFUOIHVFF-WUFINQPMSA-N	556.663	3.904	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1	102778724	ZPCKZEQIVFPPNF-VKGTZQKMSA-N	592.674	3.985	0	40	KHAB	
C[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1	102996653	VTYCJTSVHWTMRA-AWEZNQCLSA-N	545.536	3.951	0	40	KHAB	
COc1ccc(C(=O)O[C@H](C)C(=O)N2CCc3ccccc32)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1	103064814	DCGCROHTUWCCPH-HXUWFJFHSA-N	584.094	3.994	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	111461814	KIRLXASWWCEUDY-QVFHAIOXSA-N	591.867	3.952	0	40	KHAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccccc5Cl)c4n3)CC2)cc1)N1CCCCCC1	150373228	GBMPADKNAHIQHU-UHFFFAOYSA-N	646.195	3.762	0	40	KHAB	
O=C1NC(=S)N(c2ccc(F)cc2)C(=O)[C@H]1C(c1ccc(Br)cc1)[C@H]1C(=O)NC(=S)N(c2ccc(F)cc2)C1=O	150471329	ITYDHTZXBZSSSM-SFTDATJTSA-N	643.491	3.939	0	40	KHAB	
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O	150538659	NCMQVOQOKBIHPA-MHRDGXECSA-N	902.154	3.807	0	40	KHAB	
C[C@@H](C(=O)NCCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222778758	CKDMBVCYQSNTKQ-QHCPKHFHSA-N	600.137	3.516	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223109642	LIZIITXEWORSLZ-IAGOWNOFSA-N	589.471	3.528	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223216005	VSTLLCSEEVPUFW-JOCHJYFZSA-N	513.660	3.642	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223371237	UZUMLEMJCICQGW-QCENPCRXSA-N	642.174	3.805	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	223436762	GRCOCXSMQXJNSQ-HHHXNRCGSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223855360	PTVLTCXSIQXJLM-AWEZNQCLSA-N	612.317	3.917	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224311889	IZKBERHYFRQGFZ-NDEPHWFRSA-N	567.683	3.961	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(C(F)(F)F)c1	224412422	KAAZKHPYGNSZMQ-UHFFFAOYSA-N	591.674	3.621	0	40	KHAB	
C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	225010183	NKRGWRYNFFCOES-AWEZNQCLSA-N	505.946	3.989	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225212523	PIFYGQFMFULGBC-LJQANCHMSA-N	568.534	3.866	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	225385678	XMRWHGZJNGNKSV-DEOSSOPVSA-N	547.718	3.974	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225604705	JOHXNHKSGQHEAJ-XMMPIXPASA-N	574.099	3.509	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225728606	LUXXRXDHRWBPJB-NRFANRHFSA-N	538.508	3.856	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cc4noc(C(C)C)n4)cc3)C2)c1	226050431	LIGZWZJROSDNAF-LJQANCHMSA-N	528.631	3.840	0	40	KHAB	
CO[C@H]([C@H](C)C(=O)O)[C@H](C)[C@@H]1O[C@]2(C[C@H](O)[C@@H]1C)C[C@](C)([C@@H]1CC[C@](C)([C@@H]3O[C@H]([C@@H]4O[C@](O)(CO)[C@H](C)C[C@H]4C)C[C@@H]3C)O1)CO2	255984774	LBWGERMKHCBCHA-XBDXDROXSA-N	656.854	3.740	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260884689	JIDCJSDXEMGRQE-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	260953733	KDHZLPUFWVFUHY-NQIIRXRSSA-N	538.508	3.937	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	261105388	XCKFUFYPQTYVCB-IRXDYDNUSA-N	542.471	3.686	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Br)n2CC)cc1	408594712	AGDNNBFEBHCBAI-UHFFFAOYSA-N	546.447	3.898	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O	408646571	VUPKZYQNATYMNT-KTQBVNFSSA-N	508.958	3.843	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OCC	408738330	JXXGABULAGGLQL-LWUPDDLQSA-N	501.608	3.987	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408906338	IKQLAEZAAWRIPX-KZVLXBEFSA-N	522.623	3.604	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(Br)o4)c(=O)n32)cc1	409033475	FKQNJOHRORWZCM-MUPHDSPYSA-N	531.428	3.941	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409049754	ZYEWGYCWDHPJOS-YIECNSLDSA-N	603.697	3.723	0	40	KHAB	
CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2cc(Br)ccc21	409145065	MFMUTEAAOMCILY-ZHHPLPSFSA-N	596.503	3.695	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2c(OC)ccc3ccccc23)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c2=O)=N1	409167798	JRSMGBMZPGPVKC-SQRDCTCHSA-N	655.773	3.978	0	40	KHAB	
COc1ccccc1CNC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	409180318	QRWTUCXAWLQJOH-UHFFFAOYSA-N	536.391	3.812	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(Br)c3O[C@H](C)C(=O)OC)C2=O)o1	409401289	SEICUEYLGKZVAT-CBQSTYFFSA-N	541.738	3.515	0	40	KHAB	
CC(C)N(CN1C(=O)N/C(=C/c2cccc(/C=C3/NC(=O)N(CN(C(C)C)C(C)C)C3=O)c2)C1=O)C(C)C	5854803	CZEZTRQEHHPQMD-RNIAWFEPSA-N	524.666	3.625	0	40	KHAB	
O=C(NCC(=O)N(CCc1ccccc1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1cccs1	12489178	MZNQQLAKTYBWSI-ZEQKJWHPSA-N	505.640	3.586	0	40	KHAB	
CC(=O)c1cccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1	12489595	IUYRWVTXMDKQFI-BVAGGSTKSA-N	519.623	3.750	0	40	KHAB	
CCC[C@@H](c1nnnn1CCOC)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	13499418	SGYKXXWVISZLHF-NRFANRHFSA-N	510.620	3.537	0	40	KHAB	
COc1ccc(C(c2c(C)nn(-c3nc(C)cc(C)n3)c2N)c2c(C)nn(-c3nc(C)cc(C)n3)c2N)cc1	15906745	FGRPAEATJBYFSJ-UHFFFAOYSA-N	524.633	3.842	0	40	KHAB	
O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1Cc1ccccc1	15959838	BMRYSESXNCXYHH-ANARSLNQSA-N	510.981	3.985	0	40	KHAB	biogenic
CCOc1ccccc1N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(C)(=O)=O	20237033	PEPFBPSGDHAALV-UHFFFAOYSA-N	507.656	3.785	0	40	KHAB	
COc1cccc(CNC(=O)CSC2=Nc3ccccc3C3=N[C@H](Cc4ccccc4)C(=O)N23)c1OC	21052926	MLDJVZYRJJJTGO-JOCHJYFZSA-N	514.607	3.955	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccc(OC)cc3)N3CCOCC3)cc2)cc1	38140785	YECBZFDEAJOIFH-HHHXNRCGSA-N	539.654	3.698	0	40	KHAB	
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@H](O)C[C@H](O)CC(=O)OC(C)(C)C	45329742	IJHZGLLGELSZAF-DSJWGCTQSA-N	537.654	3.659	0	40	KHAB	in-vitro
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1OC	59929430	ZMTWZHKPVHZTBC-RUZDIDTESA-N	537.682	3.559	0	40	KHAB	
Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccc(C(=O)NCCc4ccccc4)cc32)cc1	101433029	FBAPQQWJLUBYSH-UHFFFAOYSA-N	536.588	3.724	0	40	KHAB	
COc1cc(C(=O)N[C@H](CCSC)C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc(OC)c1OC	101688749	NHMQORPZYXPHET-QGZVFWFLSA-N	560.547	3.644	0	40	KHAB	
COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2O)CC1	102798874	ZRJKFFUHFOQKKY-SANMLTNESA-N	568.026	3.987	0	40	KHAB	
Cc1cc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1Br	102920798	IRUOXZDAJZKXBF-UHFFFAOYSA-N	546.491	3.871	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)Nc1ccc(I)cc1	103084103	SMXSAXMJMKPALO-UHFFFAOYSA-N	592.411	3.847	0	40	KHAB	
C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	103129708	FPBDDUHSXQEIDD-IBGZPJMESA-N	593.687	3.803	0	40	KHAB	
Cc1ccc(C(=O)N[C@@H](NC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1	104238979	FHNNLNVJOSXFHS-UVFQYZLESA-N	513.878	3.577	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CCOCC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108448442	ZKWZTUNWDUTGLR-DEOSSOPVSA-N	567.683	3.694	0	40	KHAB	biogenic
Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc2Cl)cc1	113632624	UERSXNVSVNPRHP-UHFFFAOYSA-N	548.086	3.904	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222417264	WSLIVZUCQCPRLP-HNNXBMFYSA-N	519.973	3.597	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222700266	AKNGPRJAHNWTLG-ZDUSSCGKSA-N	551.290	3.685	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223300392	UUQQPNCTIZXVFH-HSZRJFAPSA-N	545.702	3.644	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223422131	AZNNQFIQFJZWGC-SANMLTNESA-N	525.646	3.676	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223624490	OJGGCPSNSQFTMU-RUZDIDTESA-N	547.718	3.972	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3cc(C)ccc32)cc1	223872243	WDMMXGRZMYLTCS-DFBJGRDBSA-N	528.652	3.541	0	40	KHAB	
COc1cccc(OCCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223906883	MTRYRDZPYKLKEK-UHFFFAOYSA-N	535.018	3.756	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224138485	NOPKUIISSKRDPI-QFIPXVFZSA-N	517.692	3.739	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1	224204763	FRBNLNYJPJSPQM-UHFFFAOYSA-N	586.519	3.634	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224344478	PCPGLGFQARHUDR-AREMUKBSSA-N	543.636	3.897	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccccc3Cl)Oc3ccccc32)cc1	224514284	RQPFRUWASHLVEW-QHCPKHFHSA-N	502.976	3.500	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224605443	OYGZWLJEANVADA-NDEPHWFRSA-N	584.714	3.613	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225609758	WLUPTNFXUTZDDV-MRXNPFEDSA-N	547.480	3.687	0	40	KHAB	
CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C[C@H]2CCCO2)cc1	245230138	MDOLULVBVMOWLI-XMMPIXPASA-N	563.742	3.838	0	40	KHAB	
CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2C2=NC(=O)[C@H](CC(=O)N3CCC[C@@H]3C(=O)O)S2)cc1	252498417	RBOUEFLRNOSMPT-SGNDLWITSA-N	534.638	3.872	0	40	KHAB	
CC[C@H](C)/C=C/C=C/C[C@H](C)C[C@H](C)/C=C/C=C/[C@H](O)[C@H](CO)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)O	252516227	QOXHBQOXXZSKON-OOBQFVPPSA-N	534.742	3.502	0	40	KHAB	biogenic,in-vitro
CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O	253388259	GQCJWFPDXATUKS-MSYHBXMLSA-N	747.876	3.771	0	40	KHAB	endogenous,in-man
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	260855982	IDNGQRYSQMZGJS-OAQYLSRUSA-N	523.655	3.616	0	40	KHAB	
O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1)NCCCn1ccnc1	408618712	FFOATVRMCOCIBZ-UHFFFAOYSA-N	525.856	3.696	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1	408623592	SCEVXEAQBVQXEQ-UHFFFAOYSA-N	509.628	3.980	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409037761	ZAPGRWNEHXJFLE-YMSBRDKKSA-N	510.587	3.733	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@H]1c1cccs1	409161992	YEIRRQRBPLCZEK-IWOMQAHVSA-N	659.786	3.633	0	40	KHAB	
O=C(O[C@H]1C(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	409298369	ZFNDSJDNXTVIJA-WOJBJXKFSA-N	541.297	3.616	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1	409387390	ACJUILWGDLCUPS-UHFFFAOYSA-N	522.631	3.561	0	40	KHAB	
COC(=O)C[C@H](c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O)c1cc2cccc3c2n(c1=O)CC3	524729997	QNHBZTRUTWOVNJ-WENCNXQZSA-N	556.571	3.895	0	40	KHAB	biogenic
CC(C)N1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cn3cnc4ccccc43)CCO2)C1=O	643556963	PGDRJUDBBNYNKY-LJAQVGFWSA-N	504.631	3.676	0	40	KHAB	
CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nn(C3CC[C](O)CC3)c2n1	1560406041	AGXUHDLGVMNDPT-UHFFFAOYSA-N	513.644	3.746	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(I)cc2)c1	3265386	MPCFXFIPLNBWCY-UHFFFAOYSA-N	550.802	3.771	0	40	KHAB	
CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)OCC(=O)Nc1c(F)cccc1F	3376017	CRSATNYTZGSCKZ-MRXNPFEDSA-N	501.349	3.761	0	40	KHAB	
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)c3ccco3)nc1[C@H]2CC(=O)NCc1cccnc1	3841617	PLAJPHUHYXDQBS-YFXFORSBSA-N	524.643	3.505	0	40	KHAB	biogenic,in-vitro
COc1cc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc(OC)c1OC	4123100	ICCQGSOQTBGIOE-UHFFFAOYSA-N	534.638	3.802	0	40	KHAB	
COc1cc([C@@H]2c3cc4c(c(OC(=O)c5ccncc5)c3C[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	4777987	GEXXGRBHAHTXHD-AVIJNYRZSA-N	519.506	3.533	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1	6600042	HXFQLORFCKULSP-MHZLTWQESA-N	568.650	3.552	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1cccs1)N(Cc1cccs1)C(=O)Cn1nnc(-c2cccs2)n1	8677033	QUNXQDAOCJOKFX-IIBYNOLFSA-N	528.685	3.590	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1	9193741	PXQIDSRTHJQORV-VAVYLYDRSA-N	527.625	3.548	0	40	KHAB	
O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1)Nc1cccc(Cl)c1	9231932	OPPSSBVZEBQTIS-GOSISDBHSA-N	521.957	3.756	0	40	KHAB	
Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1	9886322	GEFWFHYFEOLTPD-UHFFFAOYSA-N	516.623	3.855	0	40	KHAB	
COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)CN2CCN(C(C)=O)CC2)[C@H]3c2ccc(OC)cc2)cc1	12643553	WEXUYLAVZMJNTA-BJYHEGPYSA-N	516.642	3.991	0	40	KHAB	
Cc1cc(C)cc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)c1	13727901	ONPSCLYQULSHMH-PCEYSVKOSA-N	504.590	3.993	0	40	KHAB	
CCCCCOc1ccc(/C=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1OC	13748877	WSFBNDGDKQDKDQ-XKZIYDEJSA-N	511.600	3.969	0	40	KHAB	
C[C@H]1CN(C(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)c(Cl)cc2Cl)C[C@H](C)O1	15981663	RBBKNCAXKAEJBW-STQMWFEESA-N	519.378	3.726	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1F	19941296	BNNRYNSMBVAGSC-YFMKOLDFSA-N	505.587	3.523	0	40	KHAB	
CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](CCSC)NC(=O)c1ccc(OC)cc1	33692459	JJJFPGOYLDDOGW-INIZCTEOSA-N	506.679	3.718	0	40	KHAB	
CC[C@H](C)c1ccc(O[C@@H]2O[C@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@@H](O[C@@H](C)C(=O)O)[C@H]2NC(C)=O)cc1	35057078	WODZXGDTHGVULD-GDKPRAFKSA-N	513.587	3.781	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O	57641174	SUFYMPOXLTWXBP-AHWVRZQESA-N	518.618	3.864	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	60028294	QOSSZRDRXWIUKZ-MRXNPFEDSA-N	584.507	3.765	0	40	KHAB	
O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2	70705156	FJMKGXIUJXDRSC-AKKJASCUSA-N	554.990	3.760	0	40	KHAB	biogenic
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(C(=O)OC)ccc21	100872433	MENDWWMZVJFFDA-ZIADKAODSA-N	565.673	3.624	0	40	KHAB	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CCOC)cc1	100873139	HLAADBVBUYIWTE-IZHYLOQSSA-N	505.662	3.910	0	40	KHAB	
C[C@H](OC(=O)c1cc(-c2ccccn2)nc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	102975506	UAWUKKOPWSFZNZ-IBGZPJMESA-N	546.605	3.502	0	40	KHAB	
CC[C@H](c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)n1Cc1ccccc1)N(C)C	103121573	JNLWXNUPEATLCE-DNRQZRRGSA-N	586.784	3.868	0	40	KHAB	
Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)c1	106100327	IMRRXHQYGXFYLH-UHFFFAOYSA-N	528.030	3.955	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	163662053	WDCHPNAGACBPBM-VVNKCDPRSA-N	645.528	3.902	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cc(C)ccc4OC)C3)cc2)CC1	222549665	KJVDEAFRCFYAIN-IBGZPJMESA-N	500.617	3.638	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222585999	MNACNWVUJSSANR-MHZLTWQESA-N	555.672	3.767	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222596999	RPRWYEXIDWUZRF-OAQYLSRUSA-N	514.475	3.946	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222721048	GKHMBXPYNRCVQX-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222735715	RCNPETQAQJMECV-MHZLTWQESA-N	597.709	3.775	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	222973315	WYMYAEKZGBGFIS-VWLOTQADSA-N	511.619	3.883	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222979511	DUYYVPKHACYNOE-QGZVFWFLSA-N	531.572	3.944	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223062061	PSJREWOENGAKSU-RTBURBONSA-N	552.093	3.599	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223195325	KPKBLBLZXNRGDH-MHZLTWQESA-N	537.682	3.546	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223298375	MDGZERQMTNUJDS-DEOSSOPVSA-N	572.083	3.611	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223578609	VKBNEITXICSMSV-QFIPXVFZSA-N	538.508	3.939	0	40	KHAB	
COc1ccc(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC	223587333	PTWQTEURRICOGZ-UHFFFAOYSA-N	502.564	3.542	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223599288	TZRUJVWHPJYELJ-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223599719	PYPUSNNKOLXDRI-HSZRJFAPSA-N	517.692	3.800	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223663540	FPFHQYFPCNFDKU-HSZRJFAPSA-N	537.682	3.893	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224184986	PGTFAOOQNAYYNG-RUZDIDTESA-N	532.682	3.613	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	224521624	IGOYLVPKVFDUHZ-SANMLTNESA-N	583.707	3.851	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	224626019	VJOZYGAPGXBWJM-HSZRJFAPSA-N	508.084	3.872	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224722135	QWWNWDAKAGTLMS-HNNXBMFYSA-N	562.889	3.950	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224859377	UHLFISDEOWWMPN-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	225024666	XFLWHSVEUGHZSA-QFIPXVFZSA-N	583.707	3.851	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225194316	RWLRBMQZNMEQFP-QZTJIDSGSA-N	538.066	3.557	0	40	KHAB	
CCOc1ccc2nc(O)c([C@H](c3nnnn3C[C@H]3CCCO3)N(Cc3ccco3)C[C@H]3CCCO3)cc2c1	253499330	ZJPUVGJBHWKAGC-JQYIIUTOSA-N	534.617	3.868	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3cc(OC)ccc3OC)Oc3ccccc32)cc1	260813162	QBYIKCUJFABPFT-CRICUBBOSA-N	512.584	3.546	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	260983879	ONXHMXPPUVDCDY-MSOLQXFVSA-N	543.517	3.938	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261022773	WFJMQVBCTOMSPP-RDPSFJRHSA-N	561.701	3.692	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1	408589510	FXVRBXFFLIQWHB-UHFFFAOYSA-N	523.655	3.552	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1	408593342	NHODOJQIIYSODI-UHFFFAOYSA-N	509.628	3.556	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1	408686996	OELURWWVVDLRLQ-QXVOXHNYSA-N	516.550	3.606	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)c2)CC1	408701618	BCXBGEBGPMBNTF-GOSISDBHSA-N	520.051	3.922	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC)cc3Br)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408725245	GGTBEOMXVOGILP-SPVXFMEISA-N	601.475	3.697	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC)c(=O)n2[C@@H]1c1ccc(F)cc1	408819212	ZVKUTMQDINRYTC-VLOXRPPESA-N	500.979	3.990	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409105511	IFAFQCATBJUQLN-JMOSNPTESA-N	569.064	4.000	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c2=O)=N1	409114511	KIWMXEGLXZAZCY-BUANBSPESA-N	568.051	3.571	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1	409127450	CSOHZXXTDKROAH-FYJGNVAPSA-N	560.028	3.570	0	40	KHAB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1Br	409147108	WJEGAHXQCFPIAH-FYJGNVAPSA-N	590.452	3.513	0	40	KHAB	
CCOc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc(OC)cc4)CC3=O)cc2)cc1	409154452	AYGMFVDAQBTBAN-NRFANRHFSA-N	517.582	3.781	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1OCC(=O)N1CCCC1	409361773	QTTPNTYQRGWDCX-ITYLOYPMSA-N	594.690	3.598	0	40	KHAB	
COc1ccc(-n2nc(C(=O)N3CCN(C(C)C)CCCN(S(C)(=O)=O)c4cc(Cl)ccc4C3)nc2C)cc1	643560127	LAMGYESFTDRFKT-UHFFFAOYSA-N	575.135	3.760	0	40	KHAB	
O=C(Cn1cccc(C(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)c1=O)NC1CCCCC1	643560471	SYSCNWRUBBCBBS-UHFFFAOYSA-N	576.738	3.831	0	40	KHAB	
COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1	915951	WYFDTNMKCJOKLT-UHFFFAOYSA-N	510.543	3.854	0	40	KHAB	
Cc1cc(C)c2cc([C@H](c3nnnn3Cc3ccco3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1	1382615	AXLCJQNBMZFCQA-HHHXNRCGSA-N	509.614	3.680	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1	1441188	MFHYMVMLWWLTHV-QFIPXVFZSA-N	515.522	3.958	0	40	KHAB	
COc1cccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2-c2ccc(Cl)cc2)c1	2446963	DVTIZCCZWBHKKD-UHFFFAOYSA-N	530.031	3.975	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](c2ccc3ncccc3c2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1	6136592	AENJPKSVAQYBHS-HHHXNRCGSA-N	610.652	3.814	0	40	KHAB	
Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(c1ccc2c(c1)OCCO2)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccncc1	6445393	PIUBIMFWISEJEC-WXVAWEFUSA-N	620.732	3.637	0	40	KHAB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cn1nc(-c2cccs2)n(C[C@H]2CCCO2)c1=S	12635070	GXLKOIJJNJDETA-OAQYLSRUSA-N	528.704	3.686	0	40	KHAB	
CCOC(=O)CN1C(=O)[C@@]2(N[C@@H](CC(C)C)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]32)c2ccccc21	15319393	JMXMFWMSRKNQRT-NCSMZBETSA-N	525.605	3.769	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccc(OC)cc1)Cc1cccnc1	20082210	RULKWLIZPGQHHV-MHZLTWQESA-N	525.613	3.665	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)CC1	26109456	JPSUVVSCJSRBAZ-GOSISDBHSA-N	526.486	3.893	0	40	KHAB	
CC[C@H](C)C(=O)O[C@H]1[C@@H](OC(=O)c2ccoc2)C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccoc4)[C@]12COC(C)=O)[C@H]3OC(C)=O	77269642	REUGOQDHLPXDSB-RTWOETAISA-N	674.696	3.785	0	40	KHAB	biogenic,in-vitro
CCc1nnc(-n2nc(C)cc2C)n1N1[C@@H](n2nnc3ccccc32)CCC[C@H]1n1nnc2ccccc21	96568848	UFSHTULYKRKWHV-PLQXJYEYSA-N	508.594	3.652	0	40	KHAB	
Cc1c(Cl)cccc1NC(=O)CSCCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1	100285542	CXWFGFBMNIMPHY-UHFFFAOYSA-N	627.166	3.727	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(CCc2ccccc2C)C(=O)c2snc(C(N)=O)c2N)cc1OC	100309525	HSDUWJIBOJBOIG-VWLOTQADSA-N	565.696	3.635	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCC1)c1c[nH]c2ccccc12	100325890	SZUACUMSRMPJDO-QHCPKHFHSA-N	532.626	3.761	0	40	KHAB	
COc1cccc(N(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C(=O)NC2CCCCC2)c2ccco2)c1	100338193	UUKCVMGYOLDPRI-SANMLTNESA-N	551.621	3.656	0	40	KHAB	
CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccc(C(=O)NCCc4ccccc4)cc32)cc1	101433039	VIUJEBXBSJKJQU-UHFFFAOYSA-N	566.614	3.814	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(OC)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)c1	102994186	SLIUZTPGPKCZME-UHFFFAOYSA-N	565.645	3.927	0	40	KHAB	
COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1NC(=O)CSc1nc(C)cc(C)n1	215689675	YOAGMVHLCZTSPD-UHFFFAOYSA-N	509.540	3.601	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1	222546277	ACAQWPOQICUQGR-HNNXBMFYSA-N	534.487	3.592	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3c4ccc(Br)cc4C[C@@H]3C)C2)c1	222567447	BCRUZJGUNXKXEU-JKSUJKDBSA-N	523.449	3.845	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCc2ccc(C)cc2)cc1	222715773	WNRDGPXYIJDBHY-HSZRJFAPSA-N	521.683	3.960	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@H](C)C(=O)NCCc2ccccc2)cc1	222964856	JMGKHPUDMVSTFW-HSZRJFAPSA-N	563.720	3.845	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223617639	TUQRKTREVDCYLM-QFIPXVFZSA-N	613.733	3.778	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223766603	SVHKJOQKFIFRTC-MRXNPFEDSA-N	516.010	3.718	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225144670	DDEGVDNBYBWMKM-NRFANRHFSA-N	524.083	3.757	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225164272	FKUDXBYQRKAKEF-DLBZAZTESA-N	514.475	3.946	0	40	KHAB	
CCOc1ccc(-c2noc(CNC(=O)CCc3cc(S(=O)(=O)N4CCCCC4)ccc3OC)n2)cc1	225334737	XBMKUKHWSVMGNM-UHFFFAOYSA-N	528.631	3.568	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225449132	QOMWDJNERHMFDV-XMMPIXPASA-N	501.693	3.917	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225542520	BWJOZHAEHFNBKY-WZONZLPQSA-N	509.619	3.761	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225604664	MVHWMOVJYUBESI-VWLOTQADSA-N	574.099	3.509	0	40	KHAB	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	248333467	KEOITPILCOILGM-GSBLFYIOSA-N	750.967	3.521	0	40	KHAB	biogenic
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	260924573	AGDVTQKFGNYPEM-LJQANCHMSA-N	564.104	3.743	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	260999118	RHYIWXXSOHMRQG-JTHBVZDNSA-N	517.692	3.882	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261011226	UIYQKGYKNMFJEL-REWPJTCUSA-N	533.691	3.500	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1	408643262	QXRALNTZPVXRHY-IPHXSNPTSA-N	509.356	3.863	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCSCc1ccc(Cl)c(Cl)c1	408700394	FJXJNYFUJLXTEO-UHFFFAOYSA-N	519.472	3.686	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC(C)C)c(=O)n2[C@H]1c1ccc(OCC)cc1	408829611	OOZACEOFEHTSSP-ZDQFFALBSA-N	536.650	3.993	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1	408838171	SFVAYCNGAZSARL-IBYCJETLSA-N	560.031	3.991	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408933265	ADTFEKODBJUGNK-JYWRCUDFSA-N	533.831	3.833	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409087220	BHIZJDBUSUYYMC-YLVTVWEBSA-N	573.465	3.674	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1OCC(=O)OC	409153743	MKSCPCRPJWYNKP-YBFXNURJSA-N	504.948	3.966	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc(Cl)c1OCC(=O)OC	409169620	QICWDURQTBZEQO-ODLFYWEKSA-N	534.974	3.974	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)ccc1OCC(=O)OC	409271182	JSMCVMWSYYRSJC-DJKKODMXSA-N	506.483	3.590	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	409331349	BJQUCMFTLOSKJO-VVNKCDPRSA-N	504.608	3.959	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)Nc2ccccc2Br)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409376239	WFOVHHGWAYYTQI-FCHUYYIVSA-N	572.364	3.941	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)[C@H](OC(=O)c1ccc(C)cc1)[C@@H](OC(=O)c1ccc(C)cc1)C(=O)O	409386578	NBMMYODJIFLFIB-DHIUTWEWSA-N	519.506	3.564	0	40	KHAB	
CC(=O)N[C@@H]1[C@H](Sc2nc3ccccc3n2CCCOc2ccccc2Cl)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	504756686	WBAYQUFJSAUADP-LLQHYSMESA-N	648.134	3.907	0	40	KHAB	biogenic
COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(CCC(=O)NCCCCNc4cccc5c4C(=O)N([C@H]4CCC(=O)NC4=O)C5=O)cc13)C(=O)N2C	1848349779	DCPKSVYPNGBDSB-LJAQVGFWSA-N	766.833	3.582	0	40	KHAB	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](CC(=O)O)C[C@@]43O)C2)O[C@@H](C)[C@@H]1O	2039905826	KDOFJEYFCOARTO-OOVOOLTPSA-N	576.727	3.840	0	40	KHAB	biogenic
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCC(C)C)c1ccc(OC)cc1	6860618	HIWQZZMKQSGXQX-QHCPKHFHSA-N	523.659	3.946	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1N	12702339	WHHROVLMDCLORR-OAQYLSRUSA-N	512.035	3.920	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1	12709916	UHXVEMSRZRRKND-RZCFMFBHSA-N	508.015	3.647	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1	22233696	DYOUNEICJUPWRU-UHFFFAOYSA-N	511.619	3.515	0	40	KHAB	
O=C(NC1CCCC1)c1ccc2c(=O)n(Cc3ccccc3)c3nn(Cc4ccccc4F)c(=O)n3c2c1	64588029	JFIZBASFWWVBID-UHFFFAOYSA-N	511.557	3.719	0	40	KHAB	
O=C(N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O)OCC(Cl)(Cl)Cl	70670016	XMEBXXLUCWHXEB-UFOPBENGSA-N	532.804	3.868	0	40	KHAB	biogenic
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@@H](C)n4nc(C(F)(F)F)c(Br)c4C4CC4)[C@@H]3SC2)s1	97949160	KKPRHXAKGUKQMO-RKIARWQSSA-N	653.528	3.794	0	40	KHAB	
O=C(CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(O)n1)Nc1ccc(F)cc1F	97999341	SOFBGJOCKNTSEY-UHFFFAOYSA-N	516.345	3.787	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1OC	100276515	VXNKSHNJIXIXNO-MUUNZHRXSA-N	588.621	3.508	0	40	KHAB	
O=C(C[S@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1ccccc1C(F)(F)F)Nc1ccc2c(c1)OCO2	100294468	HFYDTIURCWVWJK-LDLOPFEMSA-N	567.586	3.603	0	40	KHAB	
CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2CCOC)cc1	100872861	VGJFBAONPIUINP-DQSJHHFOSA-N	587.745	3.705	0	40	KHAB	
CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccc(Br)c(C)c1	101273955	ASQUYBVGLAQYLZ-UHFFFAOYSA-N	528.382	3.585	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccccc1OC(C)C	111495604	AFECPOBLSSYWBX-GJFKPFFXSA-N	520.607	3.511	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222434155	GONVLUIGTUMHRQ-QFIPXVFZSA-N	585.508	3.698	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222516462	AGJJFSXRFVIGTE-SFHVURJKSA-N	548.036	3.846	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc2)CC1	222754349	IMMMSONTDSLTOI-UHFFFAOYSA-N	500.617	3.719	0	40	KHAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc(OC)c1OC	222826930	QZBUXHMJOMVYCS-UHFFFAOYSA-N	527.039	3.624	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222878842	RBASOYVIZBMRRF-KRWDZBQOSA-N	512.047	3.886	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@H](C)C(=O)NCCC(C)C)cc1	222966902	BNJBTKYWVHPDQH-OAQYLSRUSA-N	529.703	3.648	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222967124	ZHCFIWOLNMFQON-GOSISDBHSA-N	524.481	3.549	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223103673	DNNFLGWNGVIMDC-DLBZAZTESA-N	542.471	3.686	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223147930	SMLCEEFUZLQUCG-HHHXNRCGSA-N	537.682	3.546	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223387216	HYCGASARYRBFTB-NRFANRHFSA-N	552.093	3.599	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223425344	RWUJIZKRZRLRQJ-RUZDIDTESA-N	529.609	3.507	0	40	KHAB	
O=C(NCCCO)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223453479	URZQQQHXOQDZLN-SSEXGKCCSA-N	581.710	3.812	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	223487386	SGPJVROVXQCGOA-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224184925	PGTFAOOQNAYYNG-VWLOTQADSA-N	532.682	3.613	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224353910	WWLITSTYRJXASQ-HHHXNRCGSA-N	554.688	3.605	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224931578	QINYWGRXEGYRLX-MRXNPFEDSA-N	542.485	3.906	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	225469567	KWTCICWJDYKHKL-RDPSFJRHSA-N	503.665	3.573	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225479136	CLNLXESJOMOBPK-MHZLTWQESA-N	597.709	3.919	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225633329	HEVCIWKXEXTBGN-AUSIDOKSSA-N	508.084	3.991	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260884871	JXGBUSRKWKZBHM-JOCHJYFZSA-N	517.692	3.821	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260959678	KXOFSSHKPWQMLP-QPPBQGQZSA-N	545.702	3.644	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	261006555	SRFKAPHEYPZZOR-UPVQGACJSA-N	501.693	3.834	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)C1	408587810	CHGGPANJERMJQR-XPUAEESYSA-N	518.079	3.607	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1ccc(Cl)cc1	408753902	RNSQRGQFIFSPSZ-LYFUXTGPSA-N	563.857	3.841	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408912459	QMGQSEMSLGICFC-NLZIUFDSSA-N	522.623	3.523	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccsc3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	408990394	VHWAYFDTBUTYCA-OJEAVSNDSA-N	519.442	3.631	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(I)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032243	MBPXLWRJAKKIMP-CJIXEESDSA-N	706.555	3.752	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)c1O	409034576	HXIZPQJUTRNYBP-CNSVBDKNSA-N	543.439	3.665	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409038348	OKULAQRXEVXRBA-DRBQYUEGSA-N	638.739	3.935	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)cc2)cc1	409340388	WHAKQZDMAPHNIY-UHFFFAOYSA-N	550.058	3.722	0	40	KHAB	
CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl	409359658	XJSAUWLBWALNEY-GOSISDBHSA-N	513.067	3.883	0	40	KHAB	
COC(=O)C[C@H](c1oc(CN2CCc3ccccc3C2)cc(=O)c1O)c1coc2ccc(OC)cc2c1=O	524731062	JBQJVDPUSCEPLO-NRFANRHFSA-N	517.534	3.714	0	40	KHAB	biogenic
CC1(C)NC(=O)N(CCCOc2ccc(CN3CCC[C@@](O)(COc4ccccc4F)CC3)cc2)C1=O	585279067	CHJDGWTVTLIYAA-NDEPHWFRSA-N	513.610	3.721	0	40	KHAB	
CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cn3cccn3)Cc3ccccc31)N2Cc1ccncc1	643578195	PUKNRMZCRQNLLW-FTJBHMTQSA-N	500.647	3.877	0	40	KHAB	
Cc1ccc(C)c(NC(=O)CN2CC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)c1	1615125768	HBOVNSFSRLHPDE-XEVVZDEMSA-N	572.750	3.923	0	40	KHAB	
COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(OC)ccc2N(C(C)=O)C1(C)C	6073667	RMIKQXGOJLTBOZ-UHFFFAOYSA-N	621.711	3.632	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cc(C)ccc4C)CC3)cc2c1	6133966	IERQTCMRQZGBAQ-YWEHKCAJSA-N	543.672	3.621	0	40	KHAB	
CCCOc1ccccc1[C@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n21	8452453	SMVLILKCXNRRME-YJADQXIJSA-N	634.492	3.906	0	40	KHAB	
CCOc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1	12489929	XIMRDRYZMIBMJS-HFZDXXHNSA-N	521.639	3.946	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1	12714809	OCAKBTYBYHTVQY-NRFANRHFSA-N	511.604	3.571	0	40	KHAB	
O=C(O)c1ccc(CNC(=O)c2cc(I)ccc2I)cc1	20139307	XDQHZWBCHNLNPR-UHFFFAOYSA-N	507.065	3.524	0	40	KHAB	
COc1cc(CN(C(=S)NC(=O)Cc2ccc(Cl)cc2)C2CCCCC2)ccc1OCC(N)=O	22827719	VEPAVFMRUHOLHZ-UHFFFAOYSA-N	504.052	3.991	0	40	KHAB	
CC(C)Oc1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	30867063	MWOVPOVJPUFYQT-UHFFFAOYSA-N	514.575	3.896	0	40	KHAB	
CC[C@H](SC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12)C(=O)NCc1ccco1	33357791	AGTGXQBBMPAHEK-RDGATRHJSA-N	587.658	3.892	0	40	KHAB	
CC(C)(C)OC(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O	44563879	UWHWIAXIOUBLSO-ICSRJNTNSA-N	501.580	3.936	0	40	KHAB	
NS(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1	59837447	JLLQQXQYXRHKIW-UHFFFAOYSA-N	576.911	3.802	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1	60018060	JQKZFBMPFCXNME-UHFFFAOYSA-N	544.014	3.984	0	40	KHAB	
COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(S[C@H](C)C(=O)Nc3ccc4c(c3)CCC4)nc2c1	62564102	DFZXPZJMBXXOMW-IERDGZPVSA-N	507.612	3.970	0	40	KHAB	
COc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)o2)cc(OC)c1OC	97963814	WZVSAEPNUFTCIY-HZPDHXFCSA-N	530.603	3.681	0	40	KHAB	
O=C(CC[C@@H](NC(=O)[C@H]1CCCN1C(=O)COc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1	97995325	XTFGHZUEHYPABC-VSGBNLITSA-N	558.631	3.808	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1OC	100308534	BKVIIEWRBHJEOV-RUZDIDTESA-N	559.648	3.542	0	40	KHAB	
CCOC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	100414075	HNFRCZMGCGKCHQ-QDPGVEIFSA-N	609.701	3.742	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NC4CCCCC4)[C@@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100431098	SHQCEMLQVKQECN-ZCAUKKCHSA-N	549.712	3.676	0	40	KHAB	
CCN(CC)C(=O)CSc1nc2cc3c(cc2c(=O)n1CCCCCC(=O)NCc1ccc2c(c1)OCO2)OCO3	102755488	WRARRURJIFSNBW-UHFFFAOYSA-N	582.679	3.691	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Br)c3)c(=O)n2[C@H]1c1ccccc1	105500607	NDGZNQVKICQPEA-PZHBDVNGSA-N	527.440	3.960	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222488633	ZZFJQRJJSALMKA-HSZRJFAPSA-N	531.675	3.602	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)CC2)cc1	222576509	UDJHCKSREXCXJZ-GDLZYMKVSA-N	577.703	3.639	0	40	KHAB	
Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)NCCSc1nc(-c2ccccc2)n[nH]1	222797244	KGHQBYXDIOMDSF-UHFFFAOYSA-N	523.640	3.868	0	40	KHAB	
CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223512042	YFCBHCWWNKHFFQ-SSEXGKCCSA-N	581.735	3.770	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223612054	KWIGNWLKCXYNKC-INIZCTEOSA-N	534.000	3.987	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223862308	FYCPHJDYNSKCQP-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc1	224071486	FCHITOKYSPPAPL-NRFANRHFSA-N	515.676	3.572	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224239330	BPWSEDKAMHYLPN-FQEVSTJZSA-N	566.120	3.847	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccccc1C(=O)NC(C)(C)C	224712163	XVNFWEZLAYJIDD-UHFFFAOYSA-N	501.649	3.969	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224951626	QHXKCTJXJHFWAL-XMMPIXPASA-N	501.693	3.692	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	225481280	WGHXZAFELGZCCI-QGZVFWFLSA-N	532.460	3.532	0	40	KHAB	
COc1ccc(CN(C)C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	226012049	ZUEVWEVUOQKUPA-UHFFFAOYSA-N	514.600	3.575	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3C4C=CC(c5ccccc5)([C@@H]3C2=O)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]42)cc1	245231839	KAOMPRBGVYBHHH-CMAACACNSA-N	534.568	3.753	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1	408543550	FFGAJMCDXHPDRA-UHFFFAOYSA-N	502.932	3.966	0	40	KHAB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1	408694635	LBKYAJKHZGNWGX-SFHVURJKSA-N	519.670	3.897	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@H]1c1ccccc1OCC	408739027	RPYQWONTIMAJBY-WLJFKGHSSA-N	543.439	3.665	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC(=O)O)c(OCC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408908310	RJAJHPDHRCWSJZ-BLJGQIRFSA-N	675.554	3.830	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3OCC)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409030875	IHNXOARYCOHPIK-CWJUKMOQSA-N	624.712	3.546	0	40	KHAB	
COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCCC1	409159810	VANVOPBCOBKNHR-STEKTNRRSA-N	610.132	3.850	0	40	KHAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(C5CCCC5)ccc41)CC[C@@H]3O)N(Cc1ccc(F)cc1)C2	514287436	BWYMAVXFWAVRLA-MBFGAFETSA-N	565.686	3.663	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)OCC(=O)N2CCc3ccccc32)cc1	3214258	ACCZVULIISBZAV-AREMUKBSSA-N	504.608	3.806	0	40	KHAB	
COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1	3582295	WNOUMEQRFOKRCI-UHFFFAOYSA-N	503.584	3.980	0	40	KHAB	
CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N1CCC(Cc2ccccc2)CC1	9390801	OSGIXPNEKBQYDM-UHFFFAOYSA-N	507.660	3.810	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2Cc2cccnc2)cc1	9934197	CGHWKHGFWBEDOM-HSZRJFAPSA-N	502.527	3.633	0	40	KHAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccc(F)cc1	22838933	WCYROWFQKKDZFL-IZZNHLLZSA-N	514.601	3.939	0	40	KHAB	
C[C@H]1CCCCN1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	24750886	XCNNQVWTNPTOAH-AWEZNQCLSA-N	510.962	3.704	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)cc2)cc1C	32992711	YLAXJQYCPKHWNT-MHZLTWQESA-N	521.595	3.501	0	40	KHAB	
Cn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc12	33256837	LKGLMHZAJGVJJR-UHFFFAOYSA-N	511.007	3.638	0	40	KHAB	
COc1ccc([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	44844279	QCMYFYHJTPYOBS-SFHVURJKSA-N	514.600	3.794	0	40	KHAB	
COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(S[C@@H](C)C(=O)Nc3ccc4c(c3)CCC4)nc2c1	62564098	DFZXPZJMBXXOMW-KKSFZXQISA-N	507.612	3.970	0	40	KHAB	
O=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1ccccc1I	100007789	DLMFRDYNFKAKIY-UHFFFAOYSA-N	552.131	3.721	0	40	KHAB	
CCOC(=O)c1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(=O)[nH]1	101511913	POLYZUJNCSFHMR-UHFFFAOYSA-N	529.640	3.808	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccc(I)cc3)=C(C)Nc3nc(CCCO)nn32)c(OC)c1	103105867	WRTDSGTYNYOIFY-QFIPXVFZSA-N	575.407	3.752	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	103518438	AQGVYFUTENMVJM-RBXKPUFLSA-N	594.686	3.536	0	40	KHAB	
CCOC(=O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3cccc([N+](=O)[O-])c3)[C@@H]3C=CC=C[C@H]3C2=O)cc1	103876116	NFKGECZWZCCZNB-YYXDIRPJSA-N	507.524	3.838	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1ccc(I)cc1	214684021	AGWFRERWZAIVKZ-FYJGNVAPSA-N	594.427	3.774	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O	216395461	GPMBPNNQZOYNIZ-QHCPKHFHSA-N	545.687	3.694	0	40	KHAB	
CC(C)(C)OC(=O)N[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O	216729418	UWHWIAXIOUBLSO-QUCCMNQESA-N	501.580	3.936	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	223135001	GBHSHRLDFJWCEW-QFIPXVFZSA-N	508.084	3.957	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](CC)C(=O)NC)S(C)(=O)=O	223189968	INKAOLFLZXSAPS-NRFANRHFSA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	223448863	GGPUNICIMVUDNJ-MHZLTWQESA-N	525.646	3.963	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCOc2ccc(C)c(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223857168	UGHOHYUEUKITSE-UHFFFAOYSA-N	558.653	3.728	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223947310	ZCUBIZOGKJPYJC-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCOc2cc(C)ccc2C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223998131	UGLPXSABBGKBPW-UHFFFAOYSA-N	558.653	3.728	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224038824	ZBVDORVCPLTJMK-NDEPHWFRSA-N	581.735	3.945	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	224062189	JRDWSXUDLWMENA-JOCHJYFZSA-N	525.646	3.925	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224410398	XCFNQMAHPISGIJ-SANMLTNESA-N	597.709	3.918	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1	224446252	FFJAQKPZPNUXNQ-UHFFFAOYSA-N	635.764	3.912	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224623585	BCHMQUIMXLBIRO-INIZCTEOSA-N	500.448	3.701	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224731512	OYLROGYSRWCGCO-MRXNPFEDSA-N	544.899	3.665	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224744223	FTJYVRCFUQBEHB-QGZVFWFLSA-N	554.482	3.830	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224834394	YMNPPOXTVSYYKQ-IBGZPJMESA-N	531.650	3.661	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225186187	PWPVROORTOZMMV-INIZCTEOSA-N	516.010	3.718	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	225503580	VUJLZVXILDIPAG-GMAHTHKFSA-N	517.692	3.882	0	40	KHAB	
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3nc(-c4cccc(Cl)c4)no3)s2)cc1	225774605	GUUHOQJNTIENER-UHFFFAOYSA-N	504.981	3.623	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cc4noc(C(C)C)n4)cc3)C2)cc1OC	226050564	VISZZWJVMVDDKU-LJQANCHMSA-N	528.631	3.840	0	40	KHAB	
CN1CCN(C(=O)CC2(COc3cccc(Cl)c3)CCN(C(=O)c3ccc4c(c3)OCO4)CC2)CC1	257275366	NPAQCTYASABMJS-UHFFFAOYSA-N	514.022	3.534	0	40	KHAB	
COC(=O)c1c(C)cc2c(c(C)c1=O)O[C@]1(C)CC[C@@H]3C(C)(C)OC(=O)C[C@H](OC(C)=O)[C@]3(C)[C@H]1C2	257411692	DYUKFMAGTDRGEF-OWTMIUJHSA-N	500.588	3.834	0	40	KHAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N(CC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)Cc2ccccc2)cc1	260822787	AQTZKGSBUWBRMR-SSEXGKCCSA-N	585.682	3.997	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	260894098	DDGXDAQDFCTHTG-PMACEKPBSA-N	508.084	3.789	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	408621847	PJPYPZQAMGDYKC-UHFFFAOYSA-N	525.627	3.604	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1	408623032	CJQRTIQFRTWTKV-QHCPKHFHSA-N	507.612	3.814	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)cc2)cc1	408630595	VJEGOLXRBTYYON-JOCHJYFZSA-N	523.611	3.681	0	40	KHAB	
CCc1nnc(S/C(=C\c2cc(I)c(O)c(I)c2)C(=O)O)o1	408631468	JINMDQLEFCPJAA-UITAMQMPSA-N	544.108	3.765	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408979373	CCZHUSIPSLDMEH-JQVCWDCKSA-N	504.608	3.871	0	40	KHAB	
COc1cc(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c1OC	409013179	LZELFYXSBLXGAX-DEDYPNTBSA-N	546.443	3.851	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)N5CCCC5)cc4)c(=O)n32)cc1	409151397	BCTZVPPIOAPYRG-GBIJUZDQSA-N	589.714	3.587	0	40	KHAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(C5CCCC5)ccc41)CC[C@@H]3O)N(CC1CCCCC1)C2	514287446	CPLYKFCCAQFZFV-MBFGAFETSA-N	553.744	3.904	0	40	KHAB	
C[C@H](Sc1nnc(O)n1C[C@H]1CCCO1)C(=O)Nc1ccc(Br)cc1Br	514293278	SPKIZCIITGRBPH-GXSJLCMTSA-N	506.220	3.807	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(=O)c2cnc(N3CCc4ccccc4C3)nc2CCc2cccc(OC)c2)cc1	585265395	KJTZEASBRMRNSL-UHFFFAOYSA-N	558.660	3.960	0	40	KHAB	
O=C1CCCCCN1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)c1	585281685	PAYCNTAISNWOSS-XCZPVHLTSA-N	517.066	3.888	0	40	KHAB	
CC(=O)N1CCC[C@@H](c2cncc(CCC(=O)NCCN3CCC4(CCCCCc5ccccc5OCCNC4=O)CC3)n2)C1	643561145	AEUXWWNDXKOFHC-GDLZYMKVSA-N	618.823	3.645	0	40	KHAB	
COc1ccccc1[C@H]1CN(C(=O)CCN2CCCC2=O)C[C@@]12CN(C(C)C)C(=O)N2c1cccc(F)c1	643587115	VOJFWMKPJQTGKM-FUFSCUOVSA-N	522.621	3.862	0	40	KHAB	
CCOc1ccc(NC(=O)CN2CC[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)cc1	2037879426	VXTGZTOQEMCGPK-NPBSGPTKSA-N	588.749	3.705	0	40	KHAB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2	1477083	HRDXEZWNTBHZNZ-UHFFFAOYSA-N	501.539	3.891	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCc1cccc(C(=O)O)c1	9323889	CDYLHLLQQBRQTD-CIAFOILYSA-N	519.485	3.643	0	40	KHAB	
CCCCc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(OC)c(OC)c3)c(=O)[nH]2)cc1	9599491	ZMAMVPDTENMPSY-UHFFFAOYSA-N	511.604	3.695	0	40	KHAB	
Cc1ccccc1[C@H](C(=O)NC[C@H]1CCCO1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21	12483856	YSXHDSHLSJDJMY-FUFSCUOVSA-N	511.626	3.848	0	40	KHAB	
C[C@H]1Cc2ccccc2N1C(=O)COC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1	12563042	OKIPDLRLYFCJBU-RXFWQSSRSA-N	504.608	3.886	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCc1c[nH]c2ccccc12	12891108	BTLYFLDWDSTVRK-QUGAMOGWSA-N	516.598	3.735	0	40	KHAB	biogenic
COc1ccc(OC)c(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)c1	20009757	OGAQJXCGVXUHDF-HXUWFJFHSA-N	504.992	3.894	0	40	KHAB	
COc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1	20080220	DGGDVMLSNCQZHT-MHZLTWQESA-N	513.646	3.611	0	40	KHAB	
O=C(NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	22229078	MTHUZDHYNXAPRQ-UHFFFAOYSA-N	517.957	3.831	0	40	KHAB	
COCCNC(=O)/C(=C\c1ccc(OCCOc2ccccc2OC)cc1)NC(=O)c1ccc(C)cc1	27023272	NIPHJIGLFAUKLQ-LKUDQCMESA-N	504.583	3.995	0	40	KHAB	
Cc1ccc(OCC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(Cl)c5)sc4n3)CC2)cc1C	35535467	REBYHVGAGLXRIU-UHFFFAOYSA-N	524.046	3.811	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccc(C)cc1	59427903	FSWHCBXALHEYSU-JCAJYURWSA-N	513.413	3.575	0	40	KHAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1	59652659	VHNCAWHLJXVHMY-UHFFFAOYSA-N	540.406	3.577	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)c1	60060208	VSLIQYSENJKLBP-QHCPKHFHSA-N	550.058	3.923	0	40	KHAB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	70699285	ZRFNLVFXMGHTOG-MXCMNPRLSA-N	581.754	3.903	0	40	KHAB	biogenic
O=S(=O)(c1cccc(Br)c1)N1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1	96021837	LDMSLUQRAWSBNV-UHFFFAOYSA-N	592.585	3.676	0	40	KHAB	
NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCN(Cc1ccccc1)C2	97963478	QMEBQBJTRYSGSH-UHFFFAOYSA-N	538.695	3.832	0	40	KHAB	
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc2)s1	97993277	AGLNONNBYZMIHA-UHFFFAOYSA-N	549.700	3.574	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	100223601	CNJTZSWYMNELAT-MUPHDSPYSA-N	531.428	3.941	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)cc1	101110116	XGQZEHCONMMZNW-WEBZSHJMSA-N	548.599	3.878	0	40	KHAB	
CCOC(=O)C(=CNc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2OC)c1)C(=O)OCC	102704639	DAQKSJPWBRFFGV-UHFFFAOYSA-N	531.631	3.908	0	40	KHAB	
Cc1ccccc1Nc1nc(N)nc(CN(Cc2nc(N)nc(Nc3ccccc3C)n2)[C@H](C)c2ccc(S(N)(=O)=O)cc2)n1	102852596	XSJGPXKSPNMPEX-HXUWFJFHSA-N	626.751	3.736	0	40	KHAB	
C[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12	103013168	WIUYFMVPBXWLAG-RQNNBDBASA-N	556.622	3.769	0	40	KHAB	
COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1OC	105689894	QABNHGSFZACPBG-VZUCSPMQSA-N	531.432	3.899	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(CN4CCCCC4)cc3)Oc3ccccc32)cc1	139889677	QZKWQUXFMYVOCI-MUUNZHRXSA-N	535.666	3.954	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc2Cl)cc1	215903112	OKJJTIRXDTWXJR-UHFFFAOYSA-N	534.059	3.596	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222535208	QDLJBWWZSMPSMR-NRFANRHFSA-N	516.010	3.716	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C	222694456	SUIWLWCYEGHTKW-KRWDZBQOSA-N	512.047	3.886	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223201615	FJZBQZIACLAVKY-RUZDIDTESA-N	527.618	3.583	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223300533	OTJRKXMHRRZOLV-XMMPIXPASA-N	530.735	3.947	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	223721189	RDJQYBIVJHSOPA-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
COc1ccc(OCCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223906976	JBRUHMAHBDCRBB-UHFFFAOYSA-N	535.018	3.756	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1	224204358	IHDQCDTVGOKMCN-UHFFFAOYSA-N	620.071	4.000	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224552798	YFAUSKBPTFHQSQ-VWLOTQADSA-N	573.712	3.836	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	224851766	BYIPPZDGYASVRW-OAQYLSRUSA-N	571.671	3.982	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224963148	MLOQVZQGYHMECD-RUZDIDTESA-N	530.735	3.538	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225174020	MYJNHGIZPNQCIT-JOCHJYFZSA-N	538.508	3.857	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225221882	GHFNDEDLODOARE-SFHVURJKSA-N	582.517	3.668	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1	225427517	RDQGXKVVIRIOBS-GOSISDBHSA-N	548.036	3.846	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	226021657	XEHBBPCESFXYNA-QHCPKHFHSA-N	532.977	3.637	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260905902	PMEJUJBKUFSWED-LJQANCHMSA-N	539.645	3.709	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	260937259	IIKMORVGJYLOSI-YADHBBJMSA-N	517.692	3.882	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	261037262	KEOHMVSZXMXSKX-IRXDYDNUSA-N	542.471	3.686	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	261044541	ZCBWMOHNYUHSMA-OALUTQOASA-N	585.508	3.698	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(=O)(=O)c1ccccc1	408626489	XIWWVTYUOIQOGI-OAQYLSRUSA-N	537.638	3.828	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccc(C)cc3)S(C)(=O)=O)cc2)cc1	408681553	XPCXYDHSWDWWAD-UHFFFAOYSA-N	531.656	3.989	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc2c(c1)OCO2	408704765	SLUBILJGDAYMHU-UHFFFAOYSA-N	523.611	3.573	0	40	KHAB	
O=C(Nc1ccc(OCc2ccccc2)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	408860330	YYCDDBQBEJVWCB-GDLZYMKVSA-N	591.711	3.968	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1ccccc1OC(C)C	409012032	HEBHMTHLMDGZHY-KEQCBNTKSA-N	631.545	3.992	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409030148	CNQNXDMNCNSJID-RWTNITNYSA-N	510.587	3.733	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(I)c3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409049015	XXNPFVPOMQOBSL-XFOXHJFNSA-N	712.946	3.712	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1	409141864	KKUIVORPUFTYLA-HYARGMPZSA-N	665.506	3.911	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc(OC)c3OCC(=O)Nc3ccccc3)C2=O)o1	409399609	KNWFEPWXSFCTGG-ODLFYWEKSA-N	584.379	3.948	0	40	KHAB	
Cc1ccnc([C@H]2CCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)n1	643554932	RVOQWFKFAINJOD-RUZDIDTESA-N	519.690	3.842	0	40	KHAB	
CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cc(C(C)(C)C)n[nH]2)CC(=O)N1	643557402	ZOFWLWPOKIASQJ-IBGZPJMESA-N	532.085	3.936	0	40	KHAB	
O=C(c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2)N1CCC(CO)CC1	643580943	ZMSBNULROYHNSZ-UHFFFAOYSA-N	515.654	3.928	0	40	KHAB	
COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCc2ccc(Br)cc2)cc1	949180	NZVVSRXDHPPKDW-QHCPKHFHSA-N	515.429	3.890	0	40	KHAB	
Cc1cc(C(=O)Nc2ccc(NC3=NCCN3)cc2)c(C)cc1C(=O)Nc1ccc(NC2=NCCN2)cc1	1694454	FGUYCZNWEWZHLP-UHFFFAOYSA-N	510.602	3.550	0	40	KHAB	
COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccc(OC)cc3OC)nc2c1	2971075	ZYRFLQUPGHALAN-UHFFFAOYSA-N	509.540	3.572	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	6244807	XSJNQDUDAYMQMW-DEOSSOPVSA-N	541.578	3.708	0	40	KHAB	
Cc1cccc(-n2c(SCC(=O)Nc3cc(C(N)=O)cc(C(N)=O)c3)nnc2-c2ccc(Cl)cc2)c1	12524905	PNKKWPGGRUYCFE-UHFFFAOYSA-N	521.002	3.825	0	40	KHAB	
CCOc1cc(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)ccc1OCC(=O)N1CCCCC1	12882712	FGMQRSXQOIDDJD-UHFFFAOYSA-N	503.546	3.856	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	16692909	MUYIARNSOHSWPN-IGSWSUAKSA-N	510.587	3.735	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(Cl)c1	20006371	FICFPGRCQIYNQI-NRFANRHFSA-N	502.976	3.664	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1Cl	39986577	MKJNQXYWUVGSMI-DHZHZOJOSA-N	506.068	3.607	0	40	KHAB	
NS(=O)(=O)c1ccc(CNC(=O)CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1	59837714	RKIKOGWNNPYWIK-UHFFFAOYSA-N	576.911	3.802	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(N2CCCC2=O)cc1	60028545	BLZVFAFTOZZFFX-UHFFFAOYSA-N	525.558	3.558	0	40	KHAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(C)cc2)CC1	70687123	BPHSEIZLGUTRAA-GOTSBHOMSA-N	546.734	3.810	0	40	KHAB	biogenic
COc1ccc(-n2ncc3c(SCC(=O)Nc4ccc(S(=O)(=O)NC5CCCC5)cc4)ncnc32)cc1	100346580	RWFKLJDTPIEXPL-UHFFFAOYSA-N	538.655	3.776	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	103863859	OBTUAYVNTPXGBS-WTDOPDLHSA-N	526.614	3.953	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1	216341333	QFLLIKLOLAQWEN-UHFFFAOYSA-N	531.656	3.600	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222773514	AGMUUBCOWZEAOR-CQSZACIVSA-N	536.428	3.981	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	222890692	GAJAUSSDYUNCDC-VWLOTQADSA-N	517.692	3.882	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223131167	CORGQBFGBTWUES-HXUWFJFHSA-N	544.899	3.730	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223188587	VNKYREKFGNKDTJ-QHCPKHFHSA-N	502.036	3.667	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223463922	PJVIOCFRXXUIBW-OAQYLSRUSA-N	533.691	3.584	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223746774	JKDXNAVRLQCICS-AREMUKBSSA-N	602.551	4.000	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223750138	BCKKZPNCTWAPGF-AREMUKBSSA-N	602.551	4.000	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	223842295	XNEONZAJSVCNQD-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223916955	KTNMLQXQTAQDDP-SFHVURJKSA-N	582.517	3.668	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223935207	ZPRYFAMDBWBULV-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224062265	ZBBWRIXCAOHPJW-RUZDIDTESA-N	530.735	3.682	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224354152	ZPOUAFPHKIQITG-AREMUKBSSA-N	583.682	3.529	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	224382141	ADXQGXXJNRINNF-UHFFFAOYSA-N	589.711	3.775	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224410085	VHWCSICJCNLAKJ-HXUWFJFHSA-N	560.500	3.720	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224509183	LBFJDTDMTZSWEO-HXUWFJFHSA-N	540.469	3.862	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(Cl)cc3)Oc3cc(C)ccc32)cc1	224518800	PKGLNFPNQDNCOR-DEOSSOPVSA-N	517.003	3.809	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224578966	QDPIFLZSQXXLSJ-XMMPIXPASA-N	536.094	3.981	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	224597089	HHJWIRZWBYSVKD-AREMUKBSSA-N	507.656	3.868	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	225591275	YNTQMMPYBZLECX-HHHXNRCGSA-N	521.683	3.927	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1	225747834	IXIJMOBSPGLWHV-UHFFFAOYSA-N	514.581	3.716	0	40	KHAB	
Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(N[C@H]3[C@H](O)c3ccc(Cl)cc3)C(=O)Nc3ccc(C)cc32)cc1	248089906	GOIXEKAKNYGVGJ-SFSKKXLLSA-N	501.970	3.615	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	261017961	VTXCYTZZEDLAIB-VXKWHMMOSA-N	517.692	3.882	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	261029377	JDBZVNGKFUIANY-RTBURBONSA-N	524.083	3.837	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	408617781	JRNRHJSJZYNAMB-UHFFFAOYSA-N	558.609	3.650	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	408631055	ZLBMKSOALJOMIH-UHFFFAOYSA-N	518.975	3.978	0	40	KHAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(Cl)c1	408636693	SYHCONMMULGVQW-UHFFFAOYSA-N	500.448	3.799	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408760805	ABUYMOCKRNJQAB-MGXIGDRJSA-N	556.640	3.961	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408770339	WIVNXLDDUMAFOU-RZXXJPOTSA-N	563.495	3.948	0	40	KHAB	
CCOC(=O)COc1cc(Br)c(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408823441	FIXPCZCDDIFBJO-VZFFITARSA-N	629.529	3.820	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408832942	SHGBQLIGRMIDOM-QCHPHUCNSA-N	634.492	3.819	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(I)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	408920038	GMMVNJIABDJIJF-YOGOOIESSA-N	715.360	3.897	0	40	KHAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n21	408949953	TWMOJWXAMJMLSS-AFHVAHMMSA-N	527.440	3.958	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409042634	XGCPTBHRXHEPHK-VZFFITARSA-N	675.554	3.529	0	40	KHAB	
CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(O)c(I)c2)C1=O	409106003	KJLMXWJXSVRUQL-VZUCSPMQSA-N	526.146	3.747	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(Cl)c1OC	409146054	QIMXJTMSJVGMNN-MOSHPQCFSA-N	517.991	3.869	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3Cl)n2C)cc1	409358843	MHWWGQDUFNSLBF-CQSZACIVSA-N	501.996	3.867	0	40	KHAB	
Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCCCN4C(=O)CN(C)C4=O)cc3)C2)c1	585278939	BCBCZSIWLDSNBK-MHZLTWQESA-N	516.038	3.717	0	40	KHAB	
Cc1ccc(C(=O)N2CCC3(CCCCNC(=O)c4ccccc4OC[C@@H](C)NC3=O)CC2)cc1-n1cccn1	643560681	AHQBGANCESBUNQ-HSZRJFAPSA-N	543.668	3.901	0	40	KHAB	
C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)COc3ccc4c(c3)OCCO4)CC2)C(=O)N1	643563171	WPOQAJDAZFETJW-OAQYLSRUSA-N	508.615	3.756	0	40	KHAB	
COc1cccc([C@@H]2[C@@H](C(C)C)CN(C(C)=O)C[C@H](OC)[C@@H](O)[C@@H](O)COCCCCN2C(=O)CN(C)Cc2ccc(F)cc2)c1	643584604	HBWQFPPARMJUEZ-HYKYCYJKSA-N	645.813	3.504	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4c(F)cccc4Cl)c(=O)n32)cc1	2248642	GIDYJVQACGCOOT-ZRELAVNMSA-N	500.979	3.988	0	40	KHAB	
COC(=O)c1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2CC(C)C)cc1	3422618	RPWLIIRMXXUEFY-UHFFFAOYSA-N	530.672	3.701	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	6074895	SPNSNZBBMGLRTI-GMAHTHKFSA-N	529.016	3.796	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1	6077687	IDTVIKVQGBGGPA-VWLOTQADSA-N	535.624	3.728	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1	6601641	QHBOBFSMRNQXAB-OAQYLSRUSA-N	501.653	3.511	0	40	KHAB	
O=C(COc1ccc(-c2ccccc2)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	12312148	KEPAJUZHXUFBMQ-UHFFFAOYSA-N	521.639	3.992	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)CCN2C(=O)c3ccccc3C2=O)c1	12541276	DFDKBWCUTQSOMY-UHFFFAOYSA-N	513.959	3.774	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)ccc1C	13139035	YNBGNFNUEQORMD-UHFFFAOYSA-N	501.630	3.713	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)c1	13145751	MHMYOJWDGSVZRF-UHFFFAOYSA-N	519.664	3.914	0	40	KHAB	
COc1ccc(C(=O)Cn2nc3nnc(-c4cccs4)c(-c4cccs4)n3c2=O)cc1NC(C)=O	13568454	LEQAZWUXKDKECO-UHFFFAOYSA-N	506.569	3.593	0	40	KHAB	
Cc1cccc(N2CCN([C@@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1C	19941555	LPIWGAYJDVEEAI-HOFKKMOUSA-N	513.646	3.530	0	40	KHAB	
O=C(c1ccco1)N1CCN([C@@H](c2coc3ccc(Cl)cc3c2=O)c2nnnn2C2CCCC2)CC1	20098013	AQDQCYJVHJPXLD-QFIPXVFZSA-N	508.966	3.688	0	40	KHAB	
CSc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C(=O)N1CCCCCC1	26120214	LWBWCFWSOINABS-UHFFFAOYSA-N	531.700	3.660	0	40	KHAB	
CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1OCC	32966684	OXSVHWQOXAJEHI-UHFFFAOYSA-N	528.631	3.676	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)c2cc(Cl)ccc2OC)cc1OC	59646295	PSIXIZFHILGHQP-UHFFFAOYSA-N	590.098	3.919	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1	60028806	ZSOAVKOUIFWAOX-UHFFFAOYSA-N	542.079	3.560	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4ccccn4)[C@@H](C)[C@@H]3[C@H]2O)cc1OC	67898972	WQJXETVMYMEECV-PGQSKNPSSA-N	523.674	3.973	0	40	KHAB	biogenic,in-vitro
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	70699624	BQISCCZYILXTSA-BESNRVDSSA-N	548.599	3.821	0	40	KHAB	biogenic
CO[C@H]1[C@H](OC(N)=O)[C@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	72693277	YJQPYGGHQPGBLI-NRCOOORZSA-N	612.632	3.627	0	40	KHAB	
Cc1ccc(S(=O)(=O)NC(=O)NC[C@@]2(C)C[C@H](NC(=O)NS(=O)(=O)c3ccc(C)cc3)CC(C)(C)C2)cc1	101086467	KIILCZVZZVRIKB-IBVKSMDESA-N	564.730	3.564	0	40	KHAB	
Cc1c(NC(=O)c2cc(C(=O)c3cc(Br)ccc3O)coc2=N)c(=O)n(-c2ccccc2)n1C	102217503	KKMRTGWFKADTQH-UHFFFAOYSA-N	523.343	3.508	0	40	KHAB	
Cc1cccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5ccc(CC(C)C)cc5)CC4)nc3s2)c1	102349932	JQNJQMATYMLTMB-UHFFFAOYSA-N	537.711	3.831	0	40	KHAB	
Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCOCC3)cc12	103012256	LXJDNMLQTQUCPO-UHFFFAOYSA-N	585.683	3.644	0	40	KHAB	
O=C1[C@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2	103532887	HTKSYLRHCHFDLG-GYUWXQCTSA-N	554.990	3.713	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3cc(C)n(C)n3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	108448130	KDFKQSBLMUFWCX-DWACAAAGSA-N	577.682	3.980	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	109992965	ZWHNYABZWQAJHP-RWTNITNYSA-N	543.041	3.953	0	40	KHAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)c(Cl)c1	222842925	GGGNTHIQZQVEDP-UHFFFAOYSA-N	508.040	3.601	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222843491	DNMLIYZKXBPFTR-RUZDIDTESA-N	533.691	3.582	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222965156	LKMTYUDAXVJXNQ-SFHVURJKSA-N	513.582	3.805	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223061916	UBCSMXPPUHUIBE-QZTJIDSGSA-N	538.066	3.557	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223087647	LINQSDQYGSDIEG-JOCHJYFZSA-N	517.692	3.883	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223261296	HFDBUKWTEJMIJN-HHHXNRCGSA-N	554.688	3.523	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223298692	NJJPWBDARSEJLJ-WOTGAKFBSA-N	515.654	3.883	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223340803	OLAVASRPIIZYKW-RUZDIDTESA-N	558.100	3.891	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223343093	DQDPIEKWKKABTM-SFHVURJKSA-N	520.866	3.966	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	223487241	HASCQHNTNCHIEV-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	223644143	MGSVNHXIKNUGSF-OAQYLSRUSA-N	511.619	3.883	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223644852	MYJPUIPFCYEYIQ-JOCHJYFZSA-N	524.083	3.837	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223690084	SBOVFDGGVBDYRT-JOCHJYFZSA-N	508.084	3.871	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccc(Cl)cc2)cc1	224369826	OEXIXYSKHFUCQS-UHFFFAOYSA-N	622.165	3.914	0	40	KHAB	
COc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1	224635109	AGTJYRYAKKMBDV-KWXIBIRDSA-N	545.680	3.891	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225669262	JJHOSSFHOQHJJP-LJQANCHMSA-N	552.093	3.804	0	40	KHAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	226013867	ABZRFAMEJNWEOY-UHFFFAOYSA-N	570.520	3.587	0	40	KHAB	
COc1ccc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)CC2)cc1	257204862	AWPIPWSVLYGZMU-UHFFFAOYSA-N	500.039	3.814	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCO2	260727424	JFAXAQLQSXWXJL-MRXNPFEDSA-N	558.484	3.820	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1OC	408612231	UOGVBNCODCKWLT-OAQYLSRUSA-N	571.627	3.586	0	40	KHAB	
Cc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)cc1	408694399	FSNBAMOEICZPRU-UHFFFAOYSA-N	501.630	3.981	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408907368	MNVOHBHWPANITA-WVWKGNOCSA-N	559.040	3.573	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc4ccccc24)C(C(=O)OCC)=C(C)N=3)cc1	409040695	HQRIMTGPXHTECX-GKKFRVOYSA-N	556.640	3.893	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1	409146636	URBAURBHBRNSLM-LQZWJFLISA-N	565.651	3.681	0	40	KHAB	
COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)c1OCC(=O)O	409157071	VJNJUZZOXJJDJQ-CXUHLZMHSA-N	521.345	3.596	0	40	KHAB	
COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)c1O[C@H](C)C(=O)O	409253557	ZPRMSFYXGZVZBF-HJPCULJESA-N	535.372	3.985	0	40	KHAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2cc(C(C)C)ccc2C)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643579285	WDVPGDFBGSXMME-KYJUHHDHSA-N	628.770	3.771	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCCCC3)CC2)c1	2037905471	MOIDAOWXVFTFJV-UHFFFAOYSA-N	516.660	3.956	0	40	KHAB	
COC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1nc2ccc(S(C)(=O)=O)cc2s1)C(F)(F)F	2050340	WGEMXLBTMLNEEX-SFHVURJKSA-N	521.926	3.627	0	40	KHAB	
COc1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc4c(cc32)OCCO4)c(OC)c1	2689857	AUNWVMPOYHCNGL-UHFFFAOYSA-N	500.507	3.660	0	40	KHAB	
O=C(OCC(=O)N1CCc2ccccc21)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1	3374404	LGGMGILOFZIWOH-UHFFFAOYSA-N	502.951	3.704	0	40	KHAB	
CCN(CC)CCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	6193204	MXRVMHMFYFWTOC-UHFFFAOYSA-N	538.670	3.637	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCN(C)CC3)s2)cc1	9203398	WEHBDQFMLSQWEI-UHFFFAOYSA-N	512.078	3.522	0	40	KHAB	
Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)c1	12474202	JFSIJQFAZWQISJ-QHCPKHFHSA-N	521.643	3.984	0	40	KHAB	
Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2F)cc1	12480937	OZNLLFCEXGYXHK-DFHRPNOPSA-N	515.589	3.944	0	40	KHAB	
COc1ccccc1CNC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1F)S(C)(=O)=O	22254635	JVEVARPOPBYRLW-UHFFFAOYSA-N	502.564	3.748	0	40	KHAB	
Cc1ccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5ccc(C(C)C)cc5)CC4)nc3s2)cc1	41077518	PLNVSWIIKDOZRH-UHFFFAOYSA-N	523.684	3.756	0	40	KHAB	
CCSc1nc2c(s1)c(=O)n(-c1ccc(C)cc1)c(=O)n2CC(=O)N1CCOc2ccc(C)cc21	49004117	GXNOSIDXRRNNSO-UHFFFAOYSA-N	508.625	3.763	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)cc2)n1	59522846	HTTYWOZWIYWFQN-UHFFFAOYSA-N	577.688	3.894	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)c2ccc(F)cc2)cc1	60060521	PVYZKJMEZOUHAN-UHFFFAOYSA-N	570.624	3.864	0	40	KHAB	
Cc1ccc(N2CCN(CCc3nc4cc(NC(=O)Cn5nc(C)c6ccccc6c5=O)ccc4n3C)CC2)cc1	97955863	FNTGLNRPLHBWSB-UHFFFAOYSA-N	549.679	3.903	0	40	KHAB	
CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NO[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	100355285	RTVOULDYLGYXQU-XXBNENTESA-N	565.380	3.555	0	40	KHAB	
CSCC[C@@H](NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1)C(=O)O	100381725	GTBKMENUFIXGPI-PCRWRXJSSA-N	546.237	3.898	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	100618659	ZFEPFRVKDRJZJU-VLOXRPPESA-N	620.465	3.516	0	40	KHAB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@]1(CC(O)=N2)C(=O)N(CCc2ccc3c(c2)CCO3)c2ccccc21	101409986	XJQLKLFABOHQRZ-LJAQVGFWSA-N	532.564	3.649	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(Cl)cc2)cc1	108881636	ZRUBQSNANUKYOO-UHFFFAOYSA-N	564.085	3.503	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)CC2)cc1Cl	222601024	GKVKZTGSINMLFL-UHFFFAOYSA-N	550.106	3.833	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222723406	DDRYUUGHQKGNMQ-HSZRJFAPSA-N	513.704	3.983	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	222868986	IQIFRFZDHNCPIQ-QFIPXVFZSA-N	524.083	3.755	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223205471	LWRDAQQKRMTRSG-NDEPHWFRSA-N	549.693	3.740	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223343408	XHDNIVHOIMEJMF-IBGZPJMESA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223581949	LPCSIKIVPOCUHS-DSNGMDLFSA-N	566.496	3.866	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccc(I)cc2)s1)c1ccc(Cl)cc1	224030386	UPYRYMCIYVCGDI-UHFFFAOYSA-N	520.761	3.849	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224127446	ZIMUAEYOYQSQFK-HHHXNRCGSA-N	581.735	3.945	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	224132640	CYJJEBHGGSSVMG-SFHVURJKSA-N	538.508	3.856	0	40	KHAB	
CC(C)c1ccc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c(Br)c1	224313777	HLHSDXOGRGLXEP-UHFFFAOYSA-N	525.465	3.931	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224433636	WOFAKXKWGFXYBU-SFHVURJKSA-N	543.608	3.670	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	224508549	LPNXCPAPWKBYLB-JOCHJYFZSA-N	501.693	3.808	0	40	KHAB	
CCc1ccc(OCCNC(=O)CCCN(c2ccc(Br)cc2F)S(C)(=O)=O)cc1	224894188	CSLJXONSBNKNLY-UHFFFAOYSA-N	501.418	3.892	0	40	KHAB	
COc1ccc(NC(=O)c2cccc(I)c2)cc1S(=O)(=O)N1CCCCC1	224963498	KQLUFGNLSMUVGN-UHFFFAOYSA-N	500.358	3.727	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2ccc(F)cc2)cc1	225035394	QZZOQKAXPXHFIP-UHFFFAOYSA-N	515.588	3.972	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225450332	WELZMMBXORROJT-DEOSSOPVSA-N	523.646	3.887	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)c2ccccc2)cc1OC	225464934	PEFOAYXRDHKQFL-QFIPXVFZSA-N	553.681	3.841	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225682923	IOIQLVGHKQYOBD-SFHVURJKSA-N	512.047	3.743	0	40	KHAB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1	248379534	NCWMIZJSSSWXSP-HNRABGRISA-N	504.546	3.538	0	40	KHAB	
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@H]2C	253599724	ZNEIIZNXGCIAAL-AGADOOCCSA-N	578.787	3.618	0	40	KHAB	endogenous,in-man
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl	260824379	XYPFFXMPIIFHJN-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)cc1	260884987	DSIFHHLPBVSIPI-HXUWFJFHSA-N	503.640	3.621	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)cc2)cc1OC	408624805	UTVFVNXOZGNMMZ-NRFANRHFSA-N	553.637	3.690	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)CC1=O	408648559	YOLBYLSRVKJTRQ-UFMSNDFJSA-N	532.980	3.865	0	40	KHAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408687626	UYOGAKMYYZXDKF-CJBVTVNNSA-N	505.409	3.549	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2[C@H]1c1ccccc1OCC	408738746	NOIRZNKIJYFUMI-YOURIZNBSA-N	571.449	3.688	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(Br)cc1	408996958	KTBSJIKOGHAUQV-CVGPFBNFSA-N	557.466	3.968	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c2=O)=N1	409021796	YXAQBAZVKYLLSA-MLJBDGAYSA-N	615.502	3.813	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(O)c(Br)c3)c2=O)=N1	409034352	NOOODLRSTBWGKG-XGHXRCDJSA-N	533.831	3.920	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1cc(Br)ccc1OC	409115308	LQTJVLSKXFLUOM-YDJIHCHBSA-N	588.867	3.545	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	409167749	JONJAEYJTHJFGU-JMSJGMTKSA-N	697.810	3.971	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409333052	BLRMBMKASAHKOI-NFYDWNOTSA-N	572.595	3.794	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(C)cc2C)ccc1OC(C)=O	409376923	BXSNVJBCTWHCDN-NSOVKSMOSA-N	637.594	3.646	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	409386014	NGWVROYJBMGWQD-RQZCQDPDSA-N	601.371	3.858	0	40	KHAB	
CN1CCN(C(=O)CCn2ccnc2)CCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1=O	643567554	LMWIKTKZXOKFHS-UHFFFAOYSA-N	509.610	3.919	0	40	KHAB	
O=C1CN(Cc2ccccc2)Cc2cc(CCC(=O)NS(=O)(=O)c3ccccc3)ccc2OCCCCCN1	643575010	INUYFZGOJVIOOY-UHFFFAOYSA-N	549.693	3.805	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)C2(CC=CC[C@@H]3COCC[C@@H]3NC1=O)CCN(CC(=O)N1CCSc3ccccc31)CC2	2037879369	RXLLIZULBWVOPN-DSITVLBTSA-N	568.784	3.610	0	40	KHAB	
COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2c1	6409460	NXDYQFLZUGISEL-UHFFFAOYSA-N	550.618	3.970	0	40	KHAB	
COC(=O)c1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	10296242	KLXYLZICYKRFGI-UHFFFAOYSA-N	518.975	3.978	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)cc1	12702794	XHULXWSTLASUSS-AREMUKBSSA-N	514.586	3.776	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1	12711129	MZFYOCNBXABXGX-HSZRJFAPSA-N	521.643	3.897	0	40	KHAB	
CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)cc3OC)cc2Cl)CC1	57313817	INXCXFPZXUWLHX-UHFFFAOYSA-N	505.040	3.933	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3C)S(=O)(=O)c3ccccc3)cc2)n1	59852980	YNTZIZJHQQISBC-UHFFFAOYSA-N	551.650	3.728	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OCC(=O)O)c4)c(=O)n32)cc1	64675561	PGJHPHPFFIQELK-GKKFRVOYSA-N	569.639	3.736	0	40	KHAB	
CN1CCN(C(=O)C[C@H](c2ccc(O)cc2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1	96222480	GMHSJGFXROZDRP-OAQYLSRUSA-N	500.551	3.873	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1Cl	97962726	WLRCCXSXFYTKCW-YMSBRDKKSA-N	541.025	3.776	0	40	KHAB	
CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1	97981537	BHNHFKGFJTUGSW-UHFFFAOYSA-N	549.621	3.815	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccccc2F)C(=O)Cn2nnc(-c3ccccc3F)n2)cc1	100290546	APDRBMBVDIOAKS-NEKDWFFYSA-N	560.605	3.992	0	40	KHAB	
CSc1ccc(/C=C2/SC(=O)N(CCNC(=O)CN3C(=O)N[C@]4(C[C@H](C)CC(C)(C)C4)C3=O)C2=O)cc1	103019552	ZASNELPSJGBOBT-XKYVIDTKSA-N	544.699	3.698	0	40	KHAB	
CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)[C@@H]1CCS(=O)(=O)C1	103083431	OFWFWEUHRCMWQM-HGLWPWQMSA-N	510.637	3.976	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Br)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	105501052	JTRULNQQBLJMOF-YOURIZNBSA-N	571.449	3.688	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)c(Cl)c3)S(C)(=O)=O)cc2)c1	109796729	HYQOGEOXXXJPSP-UHFFFAOYSA-N	526.011	3.993	0	40	KHAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(CC)c2ccccc2)ccc1Cl	150512302	NLRBDBFTLYQXSU-UHFFFAOYSA-N	648.134	3.931	0	40	KHAB	
COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3cc(OC)c(OC)c(OC)c3)cc2)c1	222734851	JBRQZUJHKGFBKY-UHFFFAOYSA-N	530.599	3.559	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	223025767	WRERXONVDJFPPX-IBGZPJMESA-N	538.508	3.857	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223241229	UCCXACGXUVOBRW-JOCHJYFZSA-N	533.691	3.500	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223411828	IRIWLWJBCASVDG-QFIPXVFZSA-N	543.608	3.814	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	223481444	VPNVKPAMJHVDHY-VWLOTQADSA-N	537.682	3.795	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223689812	HKFDTTCAZYOLRQ-OAQYLSRUSA-N	508.084	3.871	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224299709	DUWVOESZUWZDLC-JOCHJYFZSA-N	583.682	3.982	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	224387519	NDDCKXAVXXRISN-JOCHJYFZSA-N	512.047	3.969	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224443888	JYGRPBYNVDGHQZ-SANMLTNESA-N	597.709	3.918	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224615718	MAZWDCUMDPFTCC-HXUWFJFHSA-N	514.475	3.745	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224623766	VKTGDHLEQVNSRG-MRXNPFEDSA-N	544.899	3.810	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224660171	YTCFMKVGTHLVOD-HNNXBMFYSA-N	518.438	3.840	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224696317	CYYAGYOXAFNFLC-JOCHJYFZSA-N	534.078	3.844	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	224720289	UYYAJQCIAYXNCC-SFHVURJKSA-N	538.508	3.719	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1	224747109	DECHBVNFZYRODR-MHZLTWQESA-N	537.682	3.626	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224954919	GQDZZZDIKQADIE-DEOSSOPVSA-N	501.693	3.692	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225596106	ZVSLLQQUTWZUKG-XMSQKQJNSA-N	554.109	3.845	0	40	KHAB	
CCc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225679825	NDEGIAOULSTGSV-NRFANRHFSA-N	517.692	3.746	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)NC4CCCCC4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NCc2ccccc2)cc1	245230488	SSUAGWZIDSHRDB-HVEQNJDSSA-N	557.691	3.544	0	40	KHAB	
Cc1cccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1C	260750955	AVFIPFJBQAFJAO-HSZRJFAPSA-N	513.704	3.978	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	260982024	OGFDODMEGCAGDI-CVDCTZTESA-N	508.084	3.871	0	40	KHAB	
O=C(CN1C(=O)N/C(=C\c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)C1=O)Nc1ccc(F)cc1	408540767	BOFAWIPFVHVXQT-JAIQZWGSSA-N	502.458	3.651	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CCCN(c2ccccc2)S(C)(=O)=O)cc1OC	408694218	GCUQAGBKCYOUOB-UHFFFAOYSA-N	539.654	3.861	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3cc(Cl)cc(Cl)c3O)c2=O)=N[C@@H]1c1ccc(O)c(OC)c1	408732215	PNDKTYHQGJXZEI-BFHGZXLWSA-N	535.405	3.634	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	408850784	RCOOVRCNJRVXPA-LWUPDDLQSA-N	522.623	3.690	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC(C)C)cc4)c(=O)n32)cc1	408923587	GIHLNFMTFIYQKU-GJFKPFFXSA-N	506.624	3.983	0	40	KHAB	
CCN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O	409072144	ISLZUAYRHOWGOP-WEVVVXLNSA-N	501.083	3.658	0	40	KHAB	
CC(=O)N1CCC(CC(=O)N2CCOCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)CC1	643566050	UXVVESIWZMWHNS-UHFFFAOYSA-N	530.021	3.957	0	40	KHAB	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](CC(=O)O)C[C@@]43O)C2)O[C@H](C)[C@H]1O	2039905825	KDOFJEYFCOARTO-MMBYBYIRSA-N	576.727	3.840	0	40	KHAB	biogenic
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@@H]1c1cccc(OC)c1	2168530	HOBLHYGJUOLMIX-LMTOTAIGSA-N	512.587	3.650	0	40	KHAB	
O=C(O)[C@H]1Cc2c([nH]c3cc(-c4ccc5c6c([nH]c5c4)[C@H]4CCC(=O)N4[C@@H](C(=O)O)C6)ccc23)[C@H]2CCC(=O)N12	4273441	SLJZXEUQNITRKF-MOUTVQLLSA-N	538.560	3.662	0	40	KHAB	
O=C(CNC(=O)c1ccccc1)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	9033135	MTKQPVGPUXWWHD-AREMUKBSSA-N	531.609	3.741	0	40	KHAB	biogenic
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1	10367956	HAGXJHMXSWPYKU-UHFFFAOYSA-N	516.085	3.864	0	40	KHAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(O)cc2)c1C	12473813	PFYAADITNJUUJJ-JOCHJYFZSA-N	509.632	3.697	0	40	KHAB	
CC[C@H](C)n1c(SCC(=O)NCC2CCCCC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	12623712	BJPRCTBUVCXPDW-IBGZPJMESA-N	535.736	3.726	0	40	KHAB	
CN(C)c1cccc2c(S(=O)(=O)NS(=O)(=O)c3nnc(-c4ccccc4Cl)s3)cccc12	16186616	PVVLUYMSGYCMQT-UHFFFAOYSA-N	509.034	3.745	0	40	KHAB	
COC(=O)c1sccc1NC(=S)NCC1CCN(C(=S)Nc2ccsc2C(=O)OC)CC1	20131490	UUHDWGLTALLLRR-UHFFFAOYSA-N	512.704	3.778	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C	59833859	FUWTZPYZFNALJP-HSZRJFAPSA-N	540.638	3.944	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1ccc(C)cc1	59967660	GXULCDGRKWGYOU-HXUWFJFHSA-N	530.668	3.788	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	60016582	FPQWEHHCIBTZNH-UHFFFAOYSA-N	549.646	3.663	0	40	KHAB	
CS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)o2)c1	60263569	CMVDTOKMZSRGEM-UHFFFAOYSA-N	538.607	3.534	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3cccc(OCC(=O)O)c3)c2=O)=N1	64638005	QVTNZDVTESHULI-RJFKIUDMSA-N	560.031	3.991	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	97959020	IUIKYRQBZMGGGO-NULZLWRNSA-N	634.732	3.892	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3F)s2)cc1	97961344	JTRJVTCMWLELFB-UHFFFAOYSA-N	523.637	3.691	0	40	KHAB	
Cc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	100290129	DHKKNYYOZJXBGL-XMMPIXPASA-N	531.613	3.972	0	40	KHAB	
COc1ccccc1Nc1nnc(SCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)s1	103082139	IFAPYXOUBCMGDU-UHFFFAOYSA-N	520.445	3.975	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(O)ccc4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC	105497695	UPHVNAASLTZCJZ-RISWYLRJSA-N	530.602	3.674	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)cc2)c(OC)c1	215931769	USEVPHGTJWAXBK-UHFFFAOYSA-N	545.639	3.741	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c2ccc(F)cc2)cc1OC	215955788	ACBHRWZJYSFIAZ-UHFFFAOYSA-N	600.650	3.873	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222807156	OYQMVUVRHPZPQN-OAHLLOKOSA-N	516.010	3.716	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	223123974	IOIPOYVDBBUSTG-IBGZPJMESA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223148236	FFMFWHBYWWTOMJ-HHHXNRCGSA-N	551.709	3.936	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223210675	CSYSQDRRUFFQPJ-AREMUKBSSA-N	565.692	3.656	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223376277	JHITWVDLOBHISS-VWLOTQADSA-N	528.074	3.882	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223422514	HZYHKMOHQMOJMX-HHHXNRCGSA-N	539.673	3.985	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223464104	BOEWOTYDSMOMRZ-NRFANRHFSA-N	533.691	3.584	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	224019615	XQTJCVIGLMAZJD-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	224362773	KFABTPQBCCIUIY-UHFFFAOYSA-N	585.748	3.869	0	40	KHAB	
COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)cc1Cl	225236671	QQOQZHMZGNKABU-BJKOFHAPSA-N	537.049	3.818	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225434863	DDGXDAQDFCTHTG-WOJBJXKFSA-N	508.084	3.789	0	40	KHAB	
CCOc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)N[C@H](C)C(=O)O)S2)cc1	252445522	UFPFQJKZKGHBMR-URZJWIJPSA-N	508.600	3.522	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)NC)S(=O)(=O)c1ccccc1	260853858	AYKXTPUPBLTHMA-RUZDIDTESA-N	553.681	3.843	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260875489	GGDQXXWTEBJPDV-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
COc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)cc1Cl	260908003	VYFFHXRLTLEFNI-SFHVURJKSA-N	502.976	3.500	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260929465	WHAGKUSBSKISEZ-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	260981987	OERAHRZCLLZLIA-JTHBVZDNSA-N	517.692	3.882	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1C(=O)NCc1cccnc1	408613917	YTLTYKCECUAOIP-UHFFFAOYSA-N	576.606	3.756	0	40	KHAB	
COC(=O)c1cc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc(C(=O)OC)c1	408622089	UFMKZPUXOCDZLK-KRWDZBQOSA-N	526.567	3.845	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCN(c2ccccc2)CC1	408637112	XUYPOYXDECLISV-UHFFFAOYSA-N	507.656	3.586	0	40	KHAB	
Cc1ccc(CN(Cc2ccc(/C=c3\sc4n(c3=O)CCCN=4)o2)S(=O)(=O)c2ccc(Cl)cc2)cc1	408827311	JBRBPSFLDCXYNM-IWIPYMOSSA-N	542.082	3.708	0	40	KHAB	
COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1)S(C)(=O)=O	408925161	KKOFUMZMYYZNAH-UHFFFAOYSA-N	517.629	3.518	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(O)c(OC)c3)c2=O)=N1	409031771	BBDPYFVKOVDJMB-JGTYQCAFSA-N	543.041	3.955	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409079938	KHDKWURXWJZYBY-PMPAQKPWSA-N	603.491	3.682	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409109685	JIEDUPSSOMOZNX-ONQGDUAMSA-N	566.683	3.612	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCCOC)S(=O)(=O)c1ccc(Cl)cc1	409259365	ZBHIIKDRKHSZGB-UHFFFAOYSA-N	546.045	3.949	0	40	KHAB	
COCC(=O)N1CCN(Cc2ccc(OCCN(C(C)C)C(C)C)cc2)C[C@](O)(COc2ccc(C)cc2)C1	2037931633	MMZYZXMDDUEZPF-WJOKGBTCSA-N	541.733	3.593	0	40	KHAB	
CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1	3393504	REYZGSSMQXUIEY-UHFFFAOYSA-N	520.655	3.762	0	40	KHAB	
CCOC(=O)c1ccc(N)[n+]([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c1	4896415	UBFZRZOQVPUXPK-UZFGVPKDSA-O	611.627	3.939	0	40	KHAB	
O=C(CCCCCn1c(=O)c2sccc2n(CC(=O)Nc2ccccc2)c1=O)NCc1ccccc1	9598920	DEULVUXFPXVWLT-UHFFFAOYSA-N	504.612	3.740	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(OC)c(OC)c2OC)c1	13145918	BFGGATBYXNDFQN-UHFFFAOYSA-N	500.573	3.794	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)c2ccc(Cn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)cc2)CC1	17337573	NBAKCLWCYCIRII-UHFFFAOYSA-N	530.606	3.807	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	19826037	SOZKBKQSSWKNFI-MHZLTWQESA-N	527.629	3.574	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1	19973285	KXNOBIBBLCCGFI-VWLOTQADSA-N	500.559	3.554	0	40	KHAB	
COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1OC	20009764	XTDVQJBGJMOZNM-LJQANCHMSA-N	504.992	3.894	0	40	KHAB	
CCCn1nc(C)c2c(C(=O)Nc3cnn(Cc4cnn(CC)c4C)c3)cc(-c3cnn(C)c3C)nc21	22822904	DUEZPSXCGLOPDB-UHFFFAOYSA-N	500.611	3.881	0	40	KHAB	
CC[C@H](Sc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)N2CCN(c4ccccc4)CC2)cc1)OCO3)C(=O)N1CCOCC1	33357896	NPSCLUSINPMFKF-HKBQPEDESA-N	655.777	3.865	0	40	KHAB	
COc1ccc(OCC(=O)Nc2cc(-c3ccc(OCC(C)C)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1	41155988	FQWLCEUPAHVVQK-FQEVSTJZSA-N	513.616	3.971	0	40	KHAB	
C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1)c1ccccc1	59838934	PEQXNZUFILVBOK-JOCHJYFZSA-N	571.721	3.596	0	40	KHAB	
COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1	60060872	HTUZPCFBFWBZAA-HXUWFJFHSA-N	530.428	3.969	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)OC)CCN(Cc3ccccc3)C4)cc2)CC1	97963449	DCFBOVLFCMTCLC-UHFFFAOYSA-N	626.757	3.808	0	40	KHAB	
COc1cc([C@H](CC(=O)N2CCN(C)CC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc(OC)c1O	97972070	KOQDBNLJBZSLLJ-FQEVSTJZSA-N	560.603	3.890	0	40	KHAB	biogenic
Cc1nn(C)cc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1	100307483	CEEYFBVAEVUUBI-WJOKGBTCSA-N	632.791	3.871	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)cc1	101390012	PTXPZNZZBNRQDI-XZSHTLEFSA-N	520.589	3.961	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C/c2ccc(OC(F)F)cc2)C1=O)[C@@H]1CCCN1C(=O)c1cccs1	102777821	LWFFMXMHWILVRK-HZGBGQKMSA-N	521.567	3.807	0	40	KHAB	
COC(=O)Cn1c(=O)c2c(=S)[nH]c(-c3c(Cl)cccc3Cl)nc2n(Cc2ccccc2)c1=O	102949879	DJJDYSKCYPPIEW-UHFFFAOYSA-N	503.367	3.811	0	40	KHAB	
CC1CCN(Cn2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n(Cc3ccc(F)cc3)c2=S)CC1	102991667	QMJLGDIHDRWUQG-UHFFFAOYSA-N	545.706	3.979	0	40	KHAB	
CCN(C(=O)COC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccc1)[C@@H]1CCS(=O)(=O)C1	103133225	DIQRFCOYQIIKLT-LJQANCHMSA-N	538.651	3.650	0	40	KHAB	
O=C(NCCSc1nc(-c2ccccc2)n[nH]1)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1	222552904	VGILVCZSFPZLOF-JOCHJYFZSA-N	521.668	3.934	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C	222697367	XHUPGVBYUFNGCW-FQEVSTJZSA-N	531.675	3.602	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccccc2)C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1	222735063	OERIZWYZGKLRJG-JOCHJYFZSA-N	549.693	3.802	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222855832	KLBNWJWBIUSOGR-RUZDIDTESA-N	577.625	3.866	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222880298	UPABGXOZUPUCPC-NDEPHWFRSA-N	567.708	3.636	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223019396	KRZTZFMOCJYKHR-IBGZPJMESA-N	585.508	3.699	0	40	KHAB	
Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)S(C)(=O)=O	223166808	ZQTOZVVUPPKYPJ-UHFFFAOYSA-N	557.694	3.543	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223305112	QGKIPAKUCLOIOE-LJQANCHMSA-N	612.317	3.917	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223376599	UIZQTIXOFHADHY-FQEVSTJZSA-N	512.047	3.967	0	40	KHAB	
CCC(=O)N1CCc2cc(S(=O)(=O)N(C)Cc3nc(-c4cccc(Br)c4)no3)ccc21	223800831	JLMCNPKWEISJIX-UHFFFAOYSA-N	505.394	3.619	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223806759	GXBVMCVJPKXNAA-HSZRJFAPSA-N	541.089	3.816	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	223883469	LRPBSWPPCGFPGJ-HXUWFJFHSA-N	505.656	3.878	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	224026682	JSZKBFPHELBMGG-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224495231	FHGNZUMBZSBZPQ-LJQANCHMSA-N	527.609	3.703	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224570564	NXUUDGUEMQTUGK-XMMPIXPASA-N	501.693	3.957	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224769280	UZUWLQUDFNJHPM-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
COc1ccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4Cl)s3)n2)cc1	225195518	UHNSZTHKYPDLPB-UHFFFAOYSA-N	555.425	3.977	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	225384485	SWCGVQKKBBFATK-VWLOTQADSA-N	517.692	3.883	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225413781	MZVHYEWDEBBORZ-NHCUHLMSSA-N	533.691	3.582	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc1	247913704	FDRPPJHHXIOWSH-HNRABGRISA-N	554.006	3.947	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	260991376	QDAAGYBGIMQKKT-GCJKJVERSA-N	552.093	3.947	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	261050255	LVUDFWWOZXZGRD-MSOLQXFVSA-N	524.481	3.547	0	40	KHAB	
O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)c(C(=O)O)c1	408541939	FYFIDQPTWFXQQD-UHFFFAOYSA-N	522.414	3.835	0	40	KHAB	
Cc1c(Br)ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C	408683125	HNHSZOFYRVHKKW-DWBCCHGXSA-N	551.437	3.966	0	40	KHAB	
Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@@H](C(C)C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408689959	ZXNZIAJIVOQAAJ-YDIRCUSSSA-N	525.827	3.948	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408911498	ZPJVMKDQWQPNHP-IMEWXKHHSA-N	603.491	3.682	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1	408926365	MYYJSXOEPROXBL-PZHBDVNGSA-N	513.015	3.859	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409033075	DJTJNSXMIUYMNB-XQAWFANUSA-N	645.528	3.520	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccccc3O)c2=O)=N1	409036905	RVOKHFKDKBPRKV-RQLGBQGVSA-N	513.015	3.946	0	40	KHAB	
CC(C)n1nccc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](Cc2ccccc2)NC(=O)C1	643559376	UCUDYZKBWLOKBZ-QHCPKHFHSA-N	552.075	3.890	0	40	KHAB	
CCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1CC	879207	OHOBOWBWSKETAY-UHFFFAOYSA-N	515.661	3.879	0	40	KHAB	
C[C@@H]1CCc2c(sc3ncnc(N4CCN(C(=O)CCCC(=O)N5CC(=O)Nc6ccccc65)CC4)c23)C1	1372060	KIUNESZLJPYGCJ-GOSISDBHSA-N	532.670	3.620	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@H]1c1ccc(F)cc1	2174087	FGIDGCPFZODDIS-YVVITCHPSA-N	530.577	3.789	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(Br)cc1	2185148	SZGBQXBZAZKKGS-ZMUHTPIZSA-N	533.831	3.920	0	40	KHAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cn4cc(Br)cn4)o3)cc2)no1	2762093	CCHVWQOQHCEUER-UHFFFAOYSA-N	506.338	3.636	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)c2cccc(Br)c2)cc1	9137096	HVCHHHKHDHLZHH-UHFFFAOYSA-N	502.390	3.690	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1N	12702359	IQPROFNXTKOVBN-LJQANCHMSA-N	518.064	3.982	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2cccc(C)c2C)cc1	16309934	ARWNVXFGZIJKMW-UHFFFAOYSA-N	521.639	3.918	0	40	KHAB	
Cc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)C	17123892	NHMHQZMMHFOYQM-UHFFFAOYSA-N	505.600	3.900	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)cc2c1	19973346	NEHSMRMOOSXSBN-VWLOTQADSA-N	501.635	3.576	0	40	KHAB	biogenic,in-vitro
O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)NCCCN1CCOCC1	20529916	LHHXBHJXIBCRJP-UHFFFAOYSA-N	509.628	3.513	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1Cl	22269720	AIOPQXQUDRAFLG-NRFANRHFSA-N	517.003	3.673	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@H]1c1cccc(OC)c1	22822625	WXXBOFFMKKWYIR-YHHBSCGTSA-N	500.576	3.846	0	40	KHAB	
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)c2)C[C@@H](C)O1	38152235	VGAZGRVPBABOQQ-IAGOWNOFSA-N	531.034	3.993	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	97947636	XMEZYALTHIPZPZ-LYRGBEMXSA-N	541.025	3.776	0	40	KHAB	
O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)N1CCN(CCOc2ccc(Cl)cc2)CC1	97986871	XIFHMILILHFJOL-UHFFFAOYSA-N	571.081	3.902	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]3C2=O)[C@H]2Sc3[nH]c(=O)sc3[C@H](c3ccccc3O)[C@H]42)cc1	101937302	QYHXPBBRMBSVRE-AVRKARDMSA-N	548.642	3.997	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2)cc1	106276439	VMVGCNWQBCKOMB-UHFFFAOYSA-N	543.667	3.704	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)Cc1ccccc1	108950780	HCTIDOILTWABLY-UHFFFAOYSA-N	511.619	3.682	0	40	KHAB	
C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2	195549749	XFSINJHEMLPDRL-XPEFGHIFSA-N	528.627	3.745	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	215935366	CQSRPUMZVYHDRE-UHFFFAOYSA-N	547.655	3.579	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c2ccccc2O1	222739738	BGYJXOTZJNCZRC-QHCPKHFHSA-N	530.986	3.795	0	40	KHAB	
COCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222797611	DPYAECQGEJDAOJ-OAQYLSRUSA-N	550.121	3.627	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222879021	FVZZNTPOABACQK-KRWDZBQOSA-N	512.047	3.886	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223122315	OIGOOGYINXPWBS-GOSISDBHSA-N	512.047	3.887	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	223873495	ABYNJUNPYRUDHL-OAQYLSRUSA-N	505.656	3.932	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2cc(C)ccc2C)cc1	224284938	SIEQZUVYZZCBHR-UHFFFAOYSA-N	585.748	3.787	0	40	KHAB	
CCOc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccc(C)cc1	224363885	DAPBAZZWVLNWQU-UHFFFAOYSA-N	615.774	3.959	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224662561	YYUNIDHBRDRGDF-VWLOTQADSA-N	559.729	3.892	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225510939	YQMVSQRQFBKAMZ-RUZDIDTESA-N	572.525	3.910	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	225530944	QVWUNZRKRDGHAW-MHZLTWQESA-N	521.683	3.764	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225568020	KEPAPLUUTUCWRX-SFHVURJKSA-N	512.047	3.967	0	40	KHAB	
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)CCc2nc(-c3ccc(F)cc3)no2)c2ccccc2O1	225872981	QZMCYLKGRVKZOJ-XMMPIXPASA-N	500.530	3.961	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)cc1	248288762	IHDOVVNBQYMCSF-BCVXLEMTSA-N	552.562	3.651	0	40	KHAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C(=O)NCc2ccccc2Cl)c2ccccc2)cc1	260719618	KMDIYYIWACYZFH-SANMLTNESA-N	544.073	3.626	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260939861	ZUDPXDFPNRPYPD-LJQANCHMSA-N	538.508	3.713	0	40	KHAB	
COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)c1	408645164	HNYNYCXDQGTUSG-KRWDZBQOSA-N	509.536	3.764	0	40	KHAB	
CC(C)OC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1	408652673	GNUOQOREANGIRS-INIZCTEOSA-N	503.349	3.549	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1C(F)(F)F	408687780	PINMEPWBMBWAQD-QXUYJFJKSA-N	512.484	3.606	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC(=O)OC)c(Cl)c4)c(=O)n32)cc1OCC	408934632	MANHRTDFVFHNCT-ZYDFGXJWSA-N	621.495	3.674	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(I)c3OC)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409031055	GDRRGZHXTDQADI-LWRBDHNKSA-N	818.424	3.967	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)ccc3OC)c2=O)=N1	409036997	MOPIYGDAEMEJQE-YMFQVDJJSA-N	513.413	3.569	0	40	KHAB	
CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OCC	409208065	ANXBVBIQJYLBPS-RQZCQDPDSA-N	506.328	3.917	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409333053	BLRMBMKASAHKOI-ZFWDJNJRSA-N	572.595	3.794	0	40	KHAB	
CCc1nccn1CCCOc1ccc(CN2CCOC[C@@](O)(COc3cccc(C)c3)C2)cc1OC	585272173	LPHCOMUHNCLMSE-GDLZYMKVSA-N	509.647	3.874	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)Cc2nnnn2Cc2ccccc2)cc1	1326944	AXMXGEBUWWHGQK-UHFFFAOYSA-N	510.554	3.503	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)Nc2ccc(C(=O)OC)cc2)cc1	1786053	CZALXJIVXYTRDE-UHFFFAOYSA-N	548.577	3.922	0	40	KHAB	
Cc1cc(O[C@H](C)C(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3	2138362	LGRKDENWZSMPQI-IVZQSRNASA-N	504.539	3.747	0	40	KHAB	biogenic
COc1ccc(CCNC(=S)N(CCCN2CCOCC2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1OC	6300317	WJCBIOIVTVRAEM-UHFFFAOYSA-N	552.741	3.804	0	40	KHAB	
CCOC(=O)CNC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1snc(C(=O)NC2CCCCC2)c1N	6546970	RXLHYZCDVLIPRU-SANMLTNESA-N	595.697	3.990	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)c(OC)c2)cc1	6601390	CMGWGJVGMGBLPZ-DEOSSOPVSA-N	569.684	3.791	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2OC)cc1	7059686	JMUPOFNEPGODLG-XMMPIXPASA-N	567.668	3.687	0	40	KHAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(C)ccc1OC	10041577	AHSQWOXIAWCEID-FMIVXFBMSA-N	525.631	3.693	0	40	KHAB	
O=C(C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O)NCCc1ccccc1	20643313	AIWLJWMTTBHHFZ-QHCPKHFHSA-N	517.655	3.576	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	70705546	MMNUQQYQOPVVFV-RQYFMHENSA-N	554.990	3.776	0	40	KHAB	biogenic
CCOc1ccc(N2C(=O)[C@H]3[C@H](c4ccc(OC)cc4OC)N[C@](C(=O)OC)(c4ccccc4)[C@@H]3C2=O)cc1	100421999	IWHMRSBUTHUYLK-NHICWYPXSA-N	530.577	3.621	0	40	KHAB	
COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C	101114676	WWHDJJDKTKLCPB-CYXNTTPDSA-N	542.523	3.838	0	40	KHAB	
CSCC[C@H](NC(=O)CCc1c(C)c2cc3c4c(oc3cc2oc1=O)CCCC4)C(=O)NCCCC(=O)O	101371144	FJEUITGPIUOOFE-NRFANRHFSA-N	542.654	3.878	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(C(=O)O)cc4)c(=O)n32)cc1	101518008	LTIUFYVMOPWWMY-OWXSRONMSA-N	525.586	3.581	0	40	KHAB	
O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1	103037987	GBKFCMQCHSSTEF-UHFFFAOYSA-N	596.049	3.560	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c2ccccc2O1	222719497	KDADWEIHRIGXNU-PMERELPUSA-N	583.666	3.927	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222735341	DQYQYDKEWGPRLB-MUUNZHRXSA-N	568.715	3.851	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1	222871182	HDKCTKMPZSMPER-QFIPXVFZSA-N	599.725	3.850	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	222893758	WLXYWWJFETZMHZ-NRFANRHFSA-N	511.619	3.535	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccc(C)cc2)cc1	224292123	XDSCMBMAICPGNV-UHFFFAOYSA-N	601.747	3.569	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224465217	JNQDERBMAPDZFS-NRFANRHFSA-N	547.480	3.689	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	225034533	LWGOYKSRFKVIFT-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)s1	225226328	JOVBLCWVFOUJKR-UHFFFAOYSA-N	505.485	3.593	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	225394807	RRHMBSCLXPFXLT-LEWJYISDSA-N	525.671	3.946	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225413511	HDHWKYWZIPGUTR-FCHUYYIVSA-N	517.692	3.882	0	40	KHAB	
O=c1sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2n1Cc1ccccc1Cl	225799149	TWOMLGHBWCFNMJ-UHFFFAOYSA-N	580.109	3.586	0	40	KHAB	
Cc1nn(C(C)C)c(C)c1CN1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1	257279889	OIOHOPXQPVEWHW-HHHXNRCGSA-N	518.102	3.548	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC	260761435	DHMNNYYGVNSSTA-OAQYLSRUSA-N	545.702	3.644	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	260960982	LBDFGYZYTONSHK-UTKZUKDTSA-N	512.047	3.967	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260993578	QKKFVEHOYZPGHP-ROUUACIJSA-N	522.067	3.641	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)c1ccccc1	261000405	FBUVBMNJZQWGJH-HHHXNRCGSA-N	550.725	3.854	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	261023052	INKSGXWAXXEESG-MSOLQXFVSA-N	584.533	3.564	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	261120865	ZEMRJCTYGJLBJE-HOTGVXAUSA-N	560.461	3.825	0	40	KHAB	
COc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)C1	408579458	NPMMSYMHPIMWIA-QFIPXVFZSA-N	501.583	3.999	0	40	KHAB	
CC(C)(C)c1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1	408650912	CJORLLUKHZMUNJ-HNNXBMFYSA-N	506.386	3.966	0	40	KHAB	
CC(C)[C@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O	408689932	ZRPVVWCGPFTHBN-LQOLNCQKSA-N	500.901	3.896	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1	408696003	YOXGRHNDBOSKDE-UHFFFAOYSA-N	502.058	3.555	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2[C@@H]1c1ccccc1OCC	408738745	NOIRZNKIJYFUMI-GSOQPGDSSA-N	571.449	3.688	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	408847581	NPUVQYONINAQNT-GJFKPFFXSA-N	520.607	3.511	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OC(C)C)c(OC)c4)c(=O)n32)cc1OCC	408936692	POXWXSUTIDSUIM-CBRVFMNDSA-N	552.649	3.611	0	40	KHAB	
CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OCC(=O)Nc4ccccc4)cc3)c(=O)n21	409017545	SDHXFKSJAVBUDU-CYGYJLBOSA-N	657.745	3.850	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409043852	ZYLHQOJHODXEME-DKOMQPSQSA-N	573.067	3.962	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c2=O)=N1	409164283	GAXRFGMMAXMCKT-CTHKJOMYSA-N	684.211	3.877	0	40	KHAB	
CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC	409167906	KBLPXAFGFAOSKE-UHFFFAOYSA-N	504.012	3.558	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)ccc1OCC(N)=O	409200255	KFYYPVWWMVRACY-OCKHKDLRSA-N	503.964	3.586	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC	409205486	NTLNPWIHUQPXMY-PXLXIMEGSA-N	665.506	3.627	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)N1CCOCC1	409276800	WOBJCFQIXUPDSO-UCQKPKSFSA-N	545.013	3.896	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(O[C@H](C)C(=O)OC)c(Br)c3)C2=O)o1	409398370	DMICIDBVLPPSLJ-IIBSKXHVSA-N	586.189	3.624	0	40	KHAB	
CC(C)CN1CCCN(C(=O)Cn2cccn2)Cc2cc(F)ccc2N(C(=O)c2cccnc2)CCC1	643572651	LFROBGWCVCZFBT-UHFFFAOYSA-N	506.626	3.845	0	40	KHAB	
CC(C)[C@@H](N)COc1cc(Cl)ccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	2037879851	UHJOYXJYAOPGCJ-GSDHBNRESA-N	552.071	3.855	0	40	KHAB	
COC(=O)c1cccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1	1222209	HLRNRVLRQNBMTN-UHFFFAOYSA-N	534.590	3.520	0	40	KHAB	
O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1	3220895	MCGZYOYIBBVSFN-UHFFFAOYSA-N	577.526	3.737	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1	6600960	MSJQRVPBXMDWJM-FQEVSTJZSA-N	513.595	3.665	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)c2ccccc2OC)cc1	9763317	ILDPPFSTOQWQEA-UHFFFAOYSA-N	525.627	3.924	0	40	KHAB	
O=C(CCCC(=O)OCCCc1ccccc1)NC(=S)Nc1ccccc1C(=O)NC[C@H]1CCCO1	12137367	JESSXYUQSWDMOT-OAQYLSRUSA-N	511.644	3.755	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(NC(C)=O)cc2)ccc1N1CCOCC1	12546666	MQMZYPYMNUANLW-UHFFFAOYSA-N	524.599	3.543	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	13032265	OHTWBUNBZMILMK-HHHXNRCGSA-N	529.597	3.941	0	40	KHAB	
COC(=O)[C@@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1S(=O)(=O)c1cccc(C(F)(F)F)c1	15676452	SGAQPDHPSHYFEM-IBGZPJMESA-N	513.925	3.892	0	40	KHAB	biogenic,in-vitro
COc1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(CN2CCN(c3ccccc3)CC2)cc1=O	16974734	YMDHJXHREFYPGN-UHFFFAOYSA-N	500.521	3.837	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1cccs1)N(Cc1cccs1)C(=O)Cn1nnc(-c2cccs2)n1	17594820	QUNXQDAOCJOKFX-HRAATJIYSA-N	528.685	3.590	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1	19856042	XCYOELSIYLXKLV-UHFFFAOYSA-N	516.019	3.859	0	40	KHAB	
Cc1nccn1-c1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	19934749	LXMFDUCTTBZINM-UHFFFAOYSA-N	505.015	3.831	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2C)S(C)(=O)=O)cc1	20060747	PBPPJDMWPQZIMJ-UHFFFAOYSA-N	517.629	3.518	0	40	KHAB	
COc1cc(C(=O)N2CCN(c3ccccc3)CC2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC	22253641	OSPPHVZHSUEPKU-UHFFFAOYSA-N	509.628	3.632	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@H](C)N2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2c1CC[C@H](C)C2	22920996	FDNJXZBLQQCJPX-ROUUACIJSA-N	513.660	3.923	0	40	KHAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)S(C)(=O)=O)cc1	59885196	RRCOTNJGAIKKGT-LJQANCHMSA-N	531.656	3.906	0	40	KHAB	
CCn1cc(C(=O)N(CC(C)C)CC(C)C)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338210	OZKQEOMLNUZDGW-UHFFFAOYSA-N	503.713	3.785	0	40	KHAB	
O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1I	97948262	POOGIHVBYNKBHY-UHFFFAOYSA-N	560.417	3.973	0	40	KHAB	
CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)cc4OC)N[C@](C(=O)OC)(c4ccccc4)[C@@H]3C2=O)cc1	100422006	IWHMRSBUTHUYLK-YYZJCXNBSA-N	530.577	3.621	0	40	KHAB	
Cc1cccc(C)c1NC(=O)CN1C(=O)[C@]2(CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2ccccc21	101407615	RSEMLOCPMGWVCI-GDLZYMKVSA-N	547.579	3.727	0	40	KHAB	
Cc1ccc(C)c(-n2c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc3sc4c(c3c2=O)CC[C@H](C)C4)c1	103127987	LCCCGCIIXUHQSK-WMZOPIPTSA-N	545.752	3.926	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC)c2ccc(F)cc2)cc1	222947482	AJTKVPDPDIBXGE-SANMLTNESA-N	541.645	3.973	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223195779	RONDAABBDIFADV-MHZLTWQESA-N	567.708	3.554	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223277323	JOHFWAKRTQGXGL-OAQYLSRUSA-N	514.475	3.948	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223358646	DESARFBNMDRETA-OAQYLSRUSA-N	543.517	3.776	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223412868	KZPJNOWKKYBGKH-KURKYZTESA-N	508.446	3.968	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223663092	ISZDJOREYIEKNG-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	223663872	ZLPKOYJLNXBTBB-NRFANRHFSA-N	511.619	3.883	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223803769	RJMCDSYJEBZLIB-NRFANRHFSA-N	515.676	3.554	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CCCN(Cc2ccccc2Cl)C1	224414670	MGNFUOOOZNDWHC-QFIPXVFZSA-N	520.095	3.922	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224552838	YFAUSKBPTFHQSQ-RUZDIDTESA-N	573.712	3.836	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224589308	OQNVEXPFWRAWRZ-VWLOTQADSA-N	559.729	3.892	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224712036	ICWIBLBNIOGLIR-GOSISDBHSA-N	536.492	3.691	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(N4CCOCC4)cc3)Oc3ccc(C)cc32)cc1	225006076	GIEXJWYQUMQZJT-SANMLTNESA-N	507.612	3.735	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	225419069	BFHXHZZZFMKKBS-HXUWFJFHSA-N	527.618	3.501	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)[C@@H](C)C(=O)NC(C)C)cc1	225675119	ZYOLAWHOIFACAR-NRFANRHFSA-N	571.671	3.980	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O	247837119	MMNUQQYQOPVVFV-BXZATZBJSA-N	554.990	3.776	0	40	KHAB	
C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2	253529458	XFSINJHEMLPDRL-NOYKIMNZSA-N	528.627	3.745	0	40	KHAB	
CC(C)(C)c1cc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)[nH]n1	257333006	XZQMUMVSMSZGPE-SANMLTNESA-N	503.043	3.911	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)Oc3cc(C)ccc32)cc1	260832645	LFYWKYLLPMICQH-BCHFMIIMSA-N	508.596	3.908	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	260892039	CYSFOXIDFYPBMG-CVDCTZTESA-N	508.084	3.991	0	40	KHAB	
CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nc2sc3c(c2c1=O)CCCC3	408599027	COVJEJATJPKZOK-UHFFFAOYSA-N	515.613	3.661	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc(C(=O)OC)c1	408613960	WXZUQKPMBCEIMM-UHFFFAOYSA-N	575.437	3.852	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)c(C)cc1Br	408686211	MXAMVJSJIYXWCW-INIZCTEOSA-N	515.360	3.636	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1cccc(Br)c1	408986235	OXBUSCRHWFXLEO-FNGUVFISSA-N	543.439	3.578	0	40	KHAB	
COc1ccc(Br)cc1N1C(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1=O	409292109	ZQOQZLQVMSTLRT-NHCUHLMSSA-N	524.323	3.782	0	40	KHAB	
O=S(=O)(c1cccc2cccnc12)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1	618256662	LDKWRAYOAOEZHR-UHFFFAOYSA-N	505.566	3.624	0	40	KHAB	
Cc1ccc(NC(=O)CN2CC[C@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)c(C)c1	2037879223	GLPBXGOLUMJOGU-SHSRKSKBSA-N	572.750	3.923	0	40	KHAB	
CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)c3cc4c(cc3c2=O)OCO4)cc1	2690656	BIPITMAJUPCEFP-UHFFFAOYSA-N	512.518	3.934	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1cccc(OC)c1)C(=O)c1snc(C(N)=O)c1N	6462013	OSMSZJMJFFWDFO-OAQYLSRUSA-N	527.622	3.660	0	40	KHAB	
CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N1CCC[C@@H]1C(N)=O	8387187	YCFCMPUJZHWFAP-YXOGWZJSSA-N	679.859	3.849	0	40	KHAB	
COc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)[C@H](C(=O)Nc2ccc(OC)cc2)C(C)C)cc1	8712765	VLGKRHUJYALACM-MHZLTWQESA-N	529.593	3.925	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	8767096	LCQKOODRDZWLKY-OVGLXYEQSA-N	589.117	3.934	0	40	KHAB	
Cc1c(C(O)(c2ccc(N(C)C)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C	9144806	HXBNKXSMXWGQAG-UHFFFAOYSA-N	523.637	3.632	0	40	KHAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3cc(C)c(C)cc3C)CC2)cc1	12541007	TVPOUSUQFLJNQS-UHFFFAOYSA-N	501.601	3.615	0	40	KHAB	
O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2	14413364	FSDNRYQWIDXOOP-UHFFFAOYSA-N	503.374	3.690	0	40	KHAB	
CCN(CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1)S(=O)(=O)c1ccc(OC)c(Cl)c1	19930276	RPTYFIWRNKCIQU-UHFFFAOYSA-N	500.448	3.670	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	70699629	BQISCCZYILXTSA-XTQYNZLPSA-N	548.599	3.821	0	40	KHAB	biogenic
CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712365	MKCCVWPOXJROOY-KUXNCQQFSA-N	518.573	3.579	0	40	KHAB	biogenic
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1nnc(C2CCCCC2)s1	97969368	OMPORDQMQOAUJB-UHFFFAOYSA-N	570.535	3.600	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1	102778726	ZPCKZEQIVFPPNF-GDJIYFAZSA-N	592.674	3.985	0	40	KHAB	
O=S(=O)(Oc1c(I)cc(I)c2cccnc12)c1ccc2c(c1)OCCO2	102974820	AZXDCDQVKXMDTB-UHFFFAOYSA-N	595.152	3.983	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1F)c1cccc(Cl)c1	113511366	XEFPOTYJFIMHKR-UHFFFAOYSA-N	531.993	3.967	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222550245	WMUSSEMACUCWKM-ZJSXRUAMSA-N	547.718	3.972	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222625189	OBUHXRWONXKOBS-FQEVSTJZSA-N	528.046	3.586	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222649965	ULAFVWMYVVAVHD-QFIPXVFZSA-N	521.655	3.713	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223016044	IKLURUARRSZANI-IBGZPJMESA-N	538.508	3.857	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	223743744	BPFQJXIUFYYBNQ-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
COC(=O)c1c(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)sc2c1CCCC2	223785892	PTCYFFPHDZEEIZ-UHFFFAOYSA-N	506.646	3.778	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223882534	VNGIHMMJTAGUFT-KRWDZBQOSA-N	601.482	3.672	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	223987307	PMKFZLFBSFFRPJ-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	224032495	CYXGSXHCYCVPBW-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
Cc1cccc(C)c1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224221368	UUMJYOMGGMDCRE-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224257827	OUTDSMOLISSGLQ-XMMPIXPASA-N	503.640	3.766	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccc(Cl)c2)cc1	224285431	YISNMNVSNWHQKY-UHFFFAOYSA-N	592.139	3.823	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224537508	RRZNFYDBKKAWIR-AREMUKBSSA-N	583.707	3.851	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224648075	YZMQSZCNLKELIZ-VWLOTQADSA-N	501.693	3.903	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224744127	JQYSVIGSRJWSJV-QGZVFWFLSA-N	554.482	3.830	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	224803597	POUPGYJZIUICFR-MHZLTWQESA-N	581.735	3.943	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225285698	VGZWMZJTXDVQTE-AREMUKBSSA-N	547.677	3.778	0	40	KHAB	
C[C@@H]1O[C@H](O[C@@H]2CO[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	248340666	VGUPGGKBLLIMNO-RYDSPNIPSA-N	750.967	3.521	0	40	KHAB	biogenic
O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccc(C(F)(F)F)cc4)C[C@@H]13)O2	253405223	SCDTZMPHTMOTOZ-FIXSFTCYSA-N	531.575	3.868	0	40	KHAB	
CC(C)CS(=O)(=O)N1CC2(CCN(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)CCC1(C)C	257258733	KVHGGRIMGQFNNE-UHFFFAOYSA-N	582.833	3.742	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2	260772149	GSMQUYVOAZHBEQ-LJQANCHMSA-N	547.649	3.577	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260789900	MWWIJGDXRDXUFN-HXUWFJFHSA-N	533.691	3.582	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260815147	VNUMXGWZTRVURM-OAQYLSRUSA-N	515.676	3.554	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	261048442	ZQRBELPGBOCWAP-AVRDEDQJSA-N	568.534	3.946	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	261050257	LVUDFWWOZXZGRD-ROUUACIJSA-N	524.481	3.547	0	40	KHAB	
Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NC[C@@H]2CCCO2)c(Br)c1	408582194	VVZLIONXLZIPBS-INIZCTEOSA-N	533.810	3.983	0	40	KHAB	
O=C(Nc1ccc2c(c1)OCO2)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	408598144	XKLINBPULYKARH-LJQANCHMSA-N	503.374	3.706	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	408622946	XAXQPRKIUWZIQS-UHFFFAOYSA-N	510.568	3.711	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)cc1Cl	408635984	MZFHCCVICZNPEZ-GOSISDBHSA-N	510.031	3.627	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c2=O)=N1	409041612	AUNFORSDEIHEAO-DLBLZJNESA-N	514.559	3.757	0	40	KHAB	
CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)OCC)C1=O	409202159	PLXNIEYXRWMPHY-MHWRWJLKSA-N	500.367	3.771	0	40	KHAB	
COc1cccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c1OCC(=O)O	409223145	GTBVYJXQSYKRAQ-RQZCQDPDSA-N	506.330	3.840	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OC(C)(C)C	409336319	NKBQGPDNPLOWQE-YGRLFVJLSA-N	588.224	3.952	0	40	KHAB	
COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O	524729836	LLHYTDSXYGJQTM-XDBZFTIUSA-N	551.548	3.804	0	40	KHAB	biogenic
Cc1nn(C)cc1NC(=O)CN1CCC[C@H]1c1csc(NC(=O)c2ccc(Br)cc2)n1	585273423	VFJVRRAIWMEHOC-SFHVURJKSA-N	503.426	3.975	0	40	KHAB	
CCc1nccn1CCCOc1ccc(CN2CCOC[C@](O)(COc3ccc(F)c(F)c3)C2)cc1OC	585281502	KJOUHYVGZFQIKX-NDEPHWFRSA-N	531.600	3.844	0	40	KHAB	
Cc1cc(C)n(CCCC(=O)N2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)N(C)C3)CC2)c(=O)n1	643563750	RGNSWKVEBPLIJA-XMMPIXPASA-N	522.690	3.901	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(N(C)C)cc3)n2CC)cc1	920633	OLVDNOBPHZTEPB-UHFFFAOYSA-N	516.693	3.792	0	40	KHAB	
COc1cccc(-n2c(SCC(=O)c3ccc(O)cc3O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1	2627376	IWNGNRNMUCPEDC-UHFFFAOYSA-N	540.623	3.579	0	40	KHAB	
O=C(CC[C@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O)NCc1cccs1	2967473	LENCHSZOWJXITQ-OAQYLSRUSA-N	542.646	3.745	0	40	KHAB	
CCOc1ccc(S(=O)(=O)Nc2cc(NS(=O)(=O)c3ccc(OCC)cc3)cc(C(=O)O)c2)cc1	3275036	TUULOZKOYXUBCT-UHFFFAOYSA-N	520.585	3.784	0	40	KHAB	
CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(C)C)C(=O)O	8791492	UYKSEYIDBQCQEI-YADHBBJMSA-N	517.667	3.712	0	40	KHAB	biogenic
Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1	22246531	PBJHUSCYNXUWDB-SANMLTNESA-N	509.647	3.989	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](c2ccc(C)o2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1	100324787	VOCKRSWJXKWLRK-JOCHJYFZSA-N	537.573	3.578	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)[C@@H](CC)c3nnnn3C[C@H]3CCCO3)cc2c1	100375348	ZWFQNDCIFMYESL-NOZRDPDXSA-N	546.628	3.975	0	40	KHAB	
CC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)C1	100613622	XMSMRYHEBKHZRW-WXVAWEFUSA-N	561.726	3.549	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	105497910	GIUJVONQFOHQGO-MFUBYVTQSA-N	617.518	3.985	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1	216241395	RUJOMBHVVOEYEL-UHFFFAOYSA-N	590.551	3.967	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	222465397	GHZAJDSNDBOHSS-QFIPXVFZSA-N	507.656	3.916	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222509175	JUZQNYBRTKFVRC-DEOSSOPVSA-N	532.037	3.631	0	40	KHAB	
C[C@H](C(=O)NCc1cccnc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222813938	IXBQSQXCVNCTEU-HXUWFJFHSA-N	555.100	3.842	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccc(C)cc1	222883385	IPSTUECAFSTIOQ-QHCPKHFHSA-N	521.683	3.959	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223053986	YRHYMKVURROSMP-OAHLLOKOSA-N	575.323	3.531	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	223119177	ZYXBLCSWOFAPAX-HXUWFJFHSA-N	505.656	3.746	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223710107	VFRMDNMFVDJQIM-HSZRJFAPSA-N	574.486	3.914	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	223976306	DUXDMLATRUIPSE-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	224031513	DRHZVRHTSUUGAH-AWEZNQCLSA-N	550.892	3.975	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224284334	MUBWYQIJZVYDNS-IBGZPJMESA-N	530.474	3.712	0	40	KHAB	
C[C@@H](C(=O)Nc1ccccc1C(=O)NCCc1ccccc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	224528003	LEXJZCKKWOHDAN-KRWDZBQOSA-N	501.555	3.731	0	40	KHAB	
O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224776808	QTFKJWMYTUAXAH-AREMUKBSSA-N	545.661	3.530	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224927621	GWTKUSZYLGJGMU-QHCPKHFHSA-N	542.073	3.833	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225153769	GVVGKRNFWBQKKU-HZPDHXFCSA-N	516.010	3.716	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225560883	LILGNWSKFAXKCG-MRXNPFEDSA-N	500.448	3.701	0	40	KHAB	
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c(C)n1-n1cnnc1	225607954	BWDWYKULQQGQTH-ZEQRLZLVSA-N	504.595	3.543	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(OCc4ccccc4)cc3)c3sc(=O)[nH]c3S[C@@H]12	245225659	BBDDYYAZHPSNEG-PAPDKYOYSA-N	548.642	3.573	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O	260705054	DYUJCQFSSHYOAN-XMMPIXPASA-N	547.718	3.972	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)N(C)C)c1	260768035	VWPKIAWEZCFMFY-HXUWFJFHSA-N	523.099	3.512	0	40	KHAB	
Cc1cccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C	260852144	DUVXAVCWNMQMQA-OAQYLSRUSA-N	505.656	3.931	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	260873174	BFZUMZKHCSVVGT-MSOLQXFVSA-N	512.047	3.886	0	40	KHAB	
O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2	408545121	YTHSALXREPFCRU-UHFFFAOYSA-N	502.084	3.930	0	40	KHAB	
COc1ccccc1Oc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)cc1	408661006	NYSRKPJNPLPRET-IBGZPJMESA-N	517.538	3.981	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@@H]1c1ccc(C)cc1	408823926	GXXXQJPXAWYDBO-KZIRBZLESA-N	503.443	3.931	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(F)cc1	408922997	ICNRHHSXFQBWIH-UHFFFAOYSA-N	511.984	3.685	0	40	KHAB	
COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c1	408953610	OUINLXMLRNANFO-JUTHHCEFSA-N	557.466	3.967	0	40	KHAB	
CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n21	409010560	BZHXKTQDALVCCI-ABBNRAPFSA-N	618.664	3.790	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)ccc1OS(=O)(=O)c1ccccc1	409195821	LDFLLHDLBXPGDS-ITYLOYPMSA-N	609.682	3.975	0	40	KHAB	
CN1CCOc2ccccc2C(=O)NCCCCC2(CCN(C(=O)c3cc(-c4cccs4)nn3C)CC2)C1=O	2037884836	YDOZDWGDMPBRHM-UHFFFAOYSA-N	549.697	3.822	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	858016	FAAVJWROIIWTSC-QUYTYNJFSA-N	561.454	3.951	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O	1375620	CTWUMNNFLJCLPE-XMMPIXPASA-N	502.619	3.891	0	40	KHAB	
COc1ccc([C@H]2[C@H](C(=O)OC(C)(C)C)N3N=Cc4ccccc4[C@H]3C23C(=O)OC(C)(C)OC3=O)cc1	9462855	OBUFURAYGUFDLF-BDTNDASRSA-N	506.555	3.716	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)o1	12472935	PWMSLPORWOAXQD-NRFANRHFSA-N	507.547	3.569	0	40	KHAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1cccs1	12482891	JDFLANJJPQUYGF-WXVAWEFUSA-N	517.655	3.909	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NS(=O)(=O)c1ccc(NC(C)=O)cc1	12658170	VZMSNBDYUTUXAH-UHFFFAOYSA-N	509.993	3.909	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	19856398	KGVMFNPURLASFR-LJQANCHMSA-N	511.600	3.648	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	19941372	JFSCVOOOABRRQT-AREMUKBSSA-N	529.645	3.604	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1	20080127	ZPNXROXRGBZEOL-XMMPIXPASA-N	505.598	3.719	0	40	KHAB	
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	20083126	HLRVHDMBWYFNBB-SANMLTNESA-N	529.645	3.522	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2OC)cc1Cl	22269738	FHAMNXPXUVJNOT-QFIPXVFZSA-N	503.020	3.953	0	40	KHAB	
Cc1nccn1-c1ccc(CNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1	44950075	IXBLLHYGNCJUIJ-UHFFFAOYSA-N	504.612	3.842	0	40	KHAB	
Cc1ccc(C(=O)Cn2nc3n(CCC(C)C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n3c2=O)cc1	45943627	NZIGOMXOWDTULP-UHFFFAOYSA-N	515.614	3.721	0	40	KHAB	
CN(c1ccccc1CNc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F)S(C)(=O)=O	49872505	CRAIIXIGEFCHBX-UHFFFAOYSA-N	529.566	3.650	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCN(S(=O)(=O)c5ccccc5)CC4)cc3)cc2)n1	60028704	SHWDPUJLORALDE-UHFFFAOYSA-N	620.757	3.653	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)C(=O)O	79228405	GPARBZTZAHGRDH-PKWWMSHRSA-N	610.745	3.664	0	40	KHAB	
COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@H](O)[C@@H]1OC(=O)c1cc(OC)c(OC)c(OC)c1	85641539	ULKKVMYTACUXQA-CBINOIRBSA-N	564.635	3.508	0	40	KHAB	
Cc1ccc(S(=O)(=O)n2cnc(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c2)cc1	100630473	PHAKSHNECOECCD-AREMUKBSSA-N	531.590	3.963	0	40	KHAB	
CCOC(=O)[C@H]1C(c2c(Cl)cccc2Cl)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	101460216	FBLINOOMQTVGHP-KYQOMENCSA-N	542.256	3.541	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(C(=O)NCCNC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1)c1ccccc1	150399706	NPJKZMKXOXQTOW-UHFFFAOYSA-N	634.780	3.779	0	40	KHAB	
O=C(Nc1ccc(-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	150441455	SUNOHCGPUFIPOH-UHFFFAOYSA-N	690.800	3.900	0	40	KHAB	
O=C(Nc1cccc2ccccc12)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	221888655	YBUOQWSSGSYVED-AREMUKBSSA-N	535.647	3.542	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	222373654	VDDKPZWPMBWESY-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222462425	BSKSBRYNLPZWLF-RUZDIDTESA-N	574.099	3.509	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222559333	YFCHWKSVFBSOBP-DEOSSOPVSA-N	576.488	3.740	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	222610700	NEOIENIVIRQGMX-SANMLTNESA-N	602.551	4.000	0	40	KHAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c(Cl)c1	222842645	AOOIWMDYQBRJBK-HHHXNRCGSA-N	586.110	3.950	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222967180	ZHCFIWOLNMFQON-SFHVURJKSA-N	524.481	3.549	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223196017	HBCRFUSPDQROBI-AREMUKBSSA-N	567.708	3.554	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H](c2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1OC	223401577	YIRFAJVQQNWEAC-NDEPHWFRSA-N	588.126	3.677	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1	223566169	BRZNGMQRPIHFRJ-PMERELPUSA-N	515.654	3.846	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223916754	XIPFMNKLGNBSHP-KRWDZBQOSA-N	572.511	3.864	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223959084	ZJRMJXBVZQEHLN-XMMPIXPASA-N	517.692	3.802	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(F)cc1	224032688	QSWWUGLCCPJIQC-NRFANRHFSA-N	571.671	3.982	0	40	KHAB	
COc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1	224201315	QBMPQIOPONCJSG-UHFFFAOYSA-N	501.432	3.739	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224392993	ZZNODHGXQLAJCW-XMMPIXPASA-N	561.676	3.967	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)cc1C	225080796	JPAWZVUVPWKOOU-UHFFFAOYSA-N	513.597	3.558	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225191230	AIQDNSUAXLYSCQ-IBGZPJMESA-N	608.555	3.853	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225417740	ONBLHABAEUIFQZ-AREMUKBSSA-N	525.671	3.803	0	40	KHAB	
S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(Sc2ncccn2)cc(Sc2ncccn2)n1	226015502	XPXFBAJEDRDYLH-UHFFFAOYSA-N	522.641	3.617	0	40	KHAB	
CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	256027931	KEKPFUNDVDBPAJ-FQEVSTJZSA-N	508.552	3.684	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	260771189	ZAJIUHABYCLPOC-HHHXNRCGSA-N	521.683	3.710	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260794893	OCSBJPJRTWWXOY-LJQANCHMSA-N	521.655	3.713	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	261019294	VWFDUGCJTNLCMG-QPPBQGQZSA-N	501.693	3.780	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)Nc1ccc2c(c1)OCO2	408559018	KXEYBMBIYCQIES-UHFFFAOYSA-N	505.346	3.996	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)OC(C)C)c(OC)c2)C1=O	408604545	VDSICVBLWJMDEO-MTJSOVHGSA-N	514.556	3.709	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	408853561	PNKOROKNXJNAKA-QDNAUZDWSA-N	692.528	3.662	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409032594	JZYISLVDYKLSMI-GGARDQMFSA-N	659.555	3.908	0	40	KHAB	
CCn1c(CNC(=O)COc2cc(C)ccc2C(C)C)nnc1SCC(=O)NCCc1ccccc1	409159724	WRAAFYNIASIPIR-UHFFFAOYSA-N	509.676	3.876	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC(=O)OC	409227866	SEQNGZOCHLEPCR-CXUHLZMHSA-N	556.740	3.992	0	40	KHAB	
COCCN1CCCCCN(C(=O)c2cnn(C)c2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O	643583586	CFACXPNOQJYUNY-VWLOTQADSA-N	504.631	3.825	0	40	KHAB	
O=C(CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccc(C(F)(F)F)cc1	2037879642	IRMPVRJZUUHPNI-MHZLTWQESA-N	544.574	3.611	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)S(=O)(=O)c1ccc(Br)cc1)OCCO3	919477	MNGCYQHMTVOPKV-UHFFFAOYSA-N	542.411	3.848	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(C)cc3[nH]c2=O)cc1	926210	JPGHJLBESCYXOK-UHFFFAOYSA-N	524.581	3.811	0	40	KHAB	
O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1)Nc1ccccc1	9364092	CIQADXCZJWYOAY-UHFFFAOYSA-N	517.658	3.696	0	40	KHAB	
CCOc1cc(C(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)cc(OCC)c1OCC	9600035	PMFNWGDFFBQOEU-UHFFFAOYSA-N	506.606	3.988	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1F)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	12483245	GEFWAXOPQTWJOQ-IQGLISFBSA-N	507.591	3.697	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(Br)c2)cc1OC	20005375	LLGLIECASYEZBP-FQEVSTJZSA-N	519.417	3.995	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	20060942	FNGSSTNFDDGIBI-UHFFFAOYSA-N	527.618	3.695	0	40	KHAB	
COc1ccc([C@@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1OC	22515830	DGWVKTNLSSHEEI-GOSISDBHSA-N	512.584	3.548	0	40	KHAB	
COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3O)CC2)c1	33028045	JZLXFIDYCYSLSO-UHFFFAOYSA-N	501.992	3.817	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1	59418511	QIMPGBXTLCHDAR-DLBLZJNESA-N	524.664	3.928	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59852132	TVTIHKHHFMOODK-UHFFFAOYSA-N	604.150	3.961	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1	60015911	ZJUOLEUPSIQBPZ-UHFFFAOYSA-N	596.525	3.978	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl	60028219	JYPQTDNOIOFCLM-UHFFFAOYSA-N	580.084	3.731	0	40	KHAB	
CCc1ccccc1OCC(=O)NCCN1C(=O)S/C(=C/c2cc(OC)c(OC)c(OC)c2)C1=O	96398802	CURJJOKCWSFRRQ-KGENOOAVSA-N	500.573	3.506	0	40	KHAB	
O=C(O)c1cc(NC(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3)cc2)cc(C(=O)O)c1	98006814	FJMGGYKITXVDRZ-UHFFFAOYSA-N	632.559	3.817	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](C(=O)NC2CCCC2)c2ccc(O)cc2)c1N	100284931	SVXYMVMWQLOYFB-HXUWFJFHSA-N	547.559	3.996	0	40	KHAB	
C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccc(S(=O)(=O)N5CCCC5)cc4)o3)cc2)C1	100285955	MNQZATKJMWYOPR-IBGZPJMESA-N	605.764	3.673	0	40	KHAB	
O=C1[C@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2	103537829	IWQPULVMROQYLD-NHNGLUSSSA-N	554.990	3.713	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1cc(OC)ccc1OC	105497638	LKXUBRGWCKVRAD-ZYDFGXJWSA-N	603.491	3.595	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)cc1	215957375	ZDIBCUGKCJVYJP-QFIPXVFZSA-N	536.031	3.615	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222372165	ZWICJFJONIDOIC-JOCHJYFZSA-N	553.681	3.679	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1	222803149	HZQOHWIDPQIDDZ-LJQANCHMSA-N	560.072	3.716	0	40	KHAB	
C[C@@H](NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2	222924735	AYBUKCVZSLRFKK-OAHLLOKOSA-N	512.413	3.813	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@@H](C)C(=O)NCCC(C)C)cc1	222966839	BNJBTKYWVHPDQH-NRFANRHFSA-N	529.703	3.648	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	223028067	GLIQVEIRDIGXSY-IBGZPJMESA-N	568.534	3.947	0	40	KHAB	
CN(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1)S(C)(=O)=O	223041589	IUKXUSAUMDOFHB-SANMLTNESA-N	511.688	3.525	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCCCO)cc1	223091910	XCNWGDWRLNHWOD-MUUNZHRXSA-N	586.154	3.710	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223764001	FPOMAAQWTHWQGZ-QFIPXVFZSA-N	554.109	3.847	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223814867	NIGVLONELCLPCA-HSZRJFAPSA-N	549.665	3.824	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223849577	FYMVVBBZUKVOPF-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223961793	PXHNMALCOJROMS-SFHVURJKSA-N	582.517	3.668	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	224088940	HAFAYYGEILFKCW-FQEVSTJZSA-N	508.084	3.791	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224148632	SIRBFYYMEUHPBJ-QHCPKHFHSA-N	506.068	3.827	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224161315	IMJWPWBITXEDDJ-QFIPXVFZSA-N	538.508	3.775	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)Oc3ccc(C(C)(C)C)cc32)cc1	224325656	LFWSIFDDDNLECY-PMERELPUSA-N	657.811	3.929	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1	224482098	OWEGJHATYMBTQA-UHFFFAOYSA-N	577.747	3.971	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224491788	QHIBTACLUZAGOW-FQEVSTJZSA-N	560.500	3.720	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224540735	ZPRXPXQZZPIWQX-VWLOTQADSA-N	529.703	3.944	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224750444	FIWUOTWUYNGZIM-QHCPKHFHSA-N	505.656	3.788	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224751783	OLPKAAFGJHGZRZ-AREMUKBSSA-N	525.646	3.756	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224921078	CFRQHXWISIJIDX-HSZRJFAPSA-N	568.534	3.803	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225220696	RWZIYZSAUGIYAE-YSZBQJHXSA-N	544.490	3.956	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	225392096	FBEZNTXVJHIYMN-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1	225452675	VBZQDEXRVVUKHX-UHFFFAOYSA-N	592.508	3.691	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2c(OC)cccc2OC)Cc2ccccc2)cc1Cl	226050941	AWQJJMIXDNVXEA-UHFFFAOYSA-N	519.019	3.873	0	40	KHAB	
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)n2)[nH]n1	257280204	OJYFCOOUMKBMMY-IBGZPJMESA-N	509.058	3.752	0	40	KHAB	
Cc1cc(Nc2cc(CC3CCN(C(=O)c4cccc(Cl)c4F)CC3)nc(N3CC[C@H](O)C3)n2)[nH]n1	257299999	RSMKSUNSWQBQBD-SFHVURJKSA-N	514.005	3.710	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	260886980	PUXILTCILGKXBP-HHHXNRCGSA-N	581.735	3.943	0	40	KHAB	
Cc1cc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCC(C)C)CC3=O)cc2)ccc1Br	408580535	REUJXVYCOBLOOA-QGZVFWFLSA-N	502.409	3.900	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1	408588621	DLHUDIGMHWTNSO-LJQANCHMSA-N	525.593	3.772	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1cc(C)ccc1OC	408619530	IIYPHUGJDHJPEH-UHFFFAOYSA-N	558.609	3.650	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)Nc1ccc(C(=O)O)cc1	408656414	MGKREIJEZHYAQQ-PRSBGKBPSA-N	521.356	3.917	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	408847130	LRYXUSICNUYHGF-BIWBSIMWSA-N	564.660	3.910	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408933494	BAYGRJREIRIGST-BYHQVZLYSA-N	549.432	3.741	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(O)c(I)c4)c(=O)n32)cc1OCC	408943967	ZVALZFTWABVAFZ-UYNZCYITSA-N	685.334	3.888	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OC)c(O)c4)c(=O)n32)cc1	409078907	JAZPLIIFDDGGEZ-OCEWKHMESA-N	527.602	3.597	0	40	KHAB	
CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C1=O	409094784	GAXYAZXBBTYNMH-LFYBBSHMSA-N	584.182	3.505	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c2=O)=N1	409149521	IYFAGGZLXRMUSN-KQAPWQHSSA-N	545.661	3.712	0	40	KHAB	
CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Cl)n2C)c1	409362649	FUHLXFYXBZNTON-UHFFFAOYSA-N	501.996	3.695	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(OC)c(OC)c3)cc2)cc1	409393384	VYZJKNXCIKIZBM-UHFFFAOYSA-N	514.600	3.641	0	40	KHAB	
COc1cccc(CCc2nc(N3CCc4ccccc4C3)ncc2C(=O)NS(=O)(=O)c2ccccc2)c1	585265451	MGDGLMQUXKUCNY-UHFFFAOYSA-N	528.634	3.952	0	40	KHAB	
COc1ccc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)cc1OCCCN1CCCCCC1=O	585280861	UGGGHUVTAOZJPP-GDLZYMKVSA-N	530.637	3.648	0	40	KHAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cccc(C)c3)C2)ccc1OCCCN1CCCCCC1=O	585281621	NLCXRUCCWCQVQH-JDXGNMNLSA-N	526.674	3.552	0	40	KHAB	
COc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2Cc2ccc3c(c2)OCO3)cc1	1101419	JIOINHONFWTAFD-JOCHJYFZSA-N	503.580	3.951	0	40	KHAB	
Cc1cccc(N(CCOC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)C2=NS(=O)(=O)c3ccccc32)c1	1462435	AEVPIKGDANDRPI-FQEVSTJZSA-N	503.580	3.547	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1	1777905	YJXHREKIJSZDAD-UHFFFAOYSA-N	526.665	3.704	0	40	KHAB	
CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(OCCC)c(OCC)c4)sc3nc2=O)cc1	2201435	SHYGYTWPKRFBEG-ULJHMMPZSA-N	507.612	3.626	0	40	KHAB	
C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O	2665028	ATZGCCCTOXABQG-FHNWIRHTSA-N	528.439	3.513	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1S(=O)(=O)N1CCCCCC1	8443055	XOBYKGJIHAHLGF-UHFFFAOYSA-N	554.756	3.957	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3cnn(C)c3C)c2=O)=N1	8455136	ZZGLTCOYAKOCOL-LYRGBEMXSA-N	518.042	3.878	0	40	KHAB	
CCSC1=NC2(CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)N=C1c1ccc(OC)cc1	9300189	MDPZAQYWUAQLSI-UHFFFAOYSA-N	503.646	3.848	0	40	KHAB	
O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12	9361111	QQHXORBSITXSRH-NDBXHCKUSA-N	513.937	3.873	0	40	KHAB	
O=C(NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1	13150697	GLRNHRGZDORCQX-LJQANCHMSA-N	503.024	3.693	0	40	KHAB	
CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	13679773	NIPPNQLWIRIXQN-DFBJGRDBSA-N	507.612	3.951	0	40	KHAB	
CCC(=O)Nc1ccc(C(=O)CN2C(=O)NC(c3ccc(OC)cc3)(c3ccc(OC)cc3)C2=O)cc1	14141097	QSMSCPWWTKAFDA-UHFFFAOYSA-N	501.539	3.731	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4F)CC3)cc2c1	19826095	DXWZKQRHXYSMBG-MHZLTWQESA-N	509.589	3.922	0	40	KHAB	
COC(=O)c1cc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cc(OC)ccc4OC)C3)ccc2s1	20017148	TTYBGPPFJXBXKD-HNNXBMFYSA-N	518.613	3.745	0	40	KHAB	
COc1ccc(CCN2C[C@@H](C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)cc1OC	38145830	SZPJMAFXAYATIJ-INIZCTEOSA-N	541.954	3.864	0	40	KHAB	
O=C([C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1	97994513	PPUFRLRHNSRKKD-CQSZACIVSA-N	533.047	3.791	0	40	KHAB	
COc1ccc(CCN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1OC	100276507	YSPLEJPURMAVNX-PMERELPUSA-N	618.691	3.839	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)c1	100337839	IFLSQYQDYSBIGC-YWEHKCAJSA-N	531.588	3.644	0	40	KHAB	
COc1cc2c(cc1OC)[C@@H](C1C(=O)CC(C)(C)CC1=O)N(C(=O)CSC(=S)N1CCCC1)CC2	100686054	IFHKUJJUPUTTRQ-DEOSSOPVSA-N	518.701	3.818	0	40	KHAB	
C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	108931115	XFSINJHEMLPDRL-SHUHUVMISA-N	528.627	3.745	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2cc(Cl)ccc2OC)cc1OC	113634739	MXXVAUWHNHAMLK-UHFFFAOYSA-N	540.082	3.553	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	215914153	LVGBYYBWTYMPCB-XMMPIXPASA-N	580.084	3.630	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1	222402387	OUPDIJACQBTLHH-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222517581	QDWXZYDIBKLSJW-PXDATVDWSA-N	517.692	3.800	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222960537	XJNWFGUIBKNZSG-OAQYLSRUSA-N	601.697	3.990	0	40	KHAB	
CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223532925	LQINCAGNEFTONR-LJAQVGFWSA-N	549.693	3.975	0	40	KHAB	
C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)c1ccc(S(C)(=O)=O)cc1	223859407	FYCLWAPHCGOOKQ-NVXWUHKLSA-N	533.499	3.816	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225027670	GBSXQRKOPXJFMR-RBUKOAKNSA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225174737	DKKRKGZSXLKNEP-JOCHJYFZSA-N	532.062	3.741	0	40	KHAB	
COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1OC	225186165	QUJJMGQWWLVVMJ-NKFKGCMQSA-N	506.628	3.927	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	225391657	UOSSBERWWOILEY-ZDUSSCGKSA-N	540.391	3.942	0	40	KHAB	
Cc1cc(C)cc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225592121	SJTKVQKYDNBVBR-NRFANRHFSA-N	505.656	3.931	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)c1	225653183	HZAMBZWIUUSNIS-QFIPXVFZSA-N	583.707	3.850	0	40	KHAB	
CCOc1ccc(N(CC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)S(=O)(=O)c2cc(C)ccc2OC)cc1	226059647	FKCZECWWAYHNBF-VWLOTQADSA-N	554.621	3.565	0	40	KHAB	
CN1CCN(C(=O)C[C@]2(COc3ccccc3)CCCN(C(=O)c3ccccc3Br)C2)CC1	257281745	OQUDISDAVBPMQS-AREMUKBSSA-N	514.464	3.915	0	40	KHAB	
COc1c(CN2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c(C)nn1C	257290449	QCZRNDLLDQUBQM-HHHXNRCGSA-N	518.102	3.524	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260757665	RPAMRZRIOLWNMV-HXUWFJFHSA-N	511.644	3.556	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	260949674	FFVJTHZYAUHAQF-GOSISDBHSA-N	550.077	3.701	0	40	KHAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)CCc3ccccc3)cc2)cc1OC	408582843	FKIANQWTNZYNMP-OAQYLSRUSA-N	526.655	3.741	0	40	KHAB	
Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1	408656220	MWHKSHJCSPJKSM-NRFANRHFSA-N	519.985	3.842	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCCC4)c3)cc2)c1	408693264	LTLCTZAHPJOHCO-UHFFFAOYSA-N	575.665	3.550	0	40	KHAB	
Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)CC2)c1	408695712	UEKXTEDQYKEUQB-UHFFFAOYSA-N	527.668	3.976	0	40	KHAB	
COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(I)c1OCC(=O)O	408845005	XMIDYVDLKCSLBC-HWMPQDOQSA-N	682.920	3.917	0	40	KHAB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=c1/sc2n(c1=O)[C@H](c1cccs1)C(C(=O)Nc1ccccc1)=C(C)N=2	409022980	AKNQKBLQAYUDKZ-QZNLDOEVSA-N	553.669	3.926	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4ncccn4)o3)c(=O)n2[C@@H]1c1ccccc1OC	409102299	RRRKHLPOAHOFSF-OFVJEAJMSA-N	561.689	3.646	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c2=O)=N1	409159079	UVOGSRPUTSQYPA-BFOKUZPWSA-N	629.138	3.765	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2)c2ccccc2)cc1OC	409175737	BKJZMJMGBZZVMS-UHFFFAOYSA-N	500.642	3.949	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409251521	QXQXFKDSMYJUOQ-UHFFFAOYSA-N	605.735	3.967	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@@H]1c1cccc(OC)c1	409276894	XSGJPDTVMCJJMD-UQTDQPHJSA-N	521.639	3.636	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2cccc(Br)c2)ccc1OC(C)=O	409383336	WERDIXYUVIQLQE-UIOOFZCWSA-N	688.436	3.791	0	40	KHAB	
CC(C)(C)CCN1CCC2(CCOc3cc(-c4ccccc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1	1548888909	CBYHTQNXNKBXKZ-RPBOFIJWSA-N	555.741	3.647	0	40	KHAB	
Cc1cc(Br)c(OC[C@H](O)CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(Br)c1	1839055	KEIZTNGUQYYXTI-ARFHVFGLSA-N	512.242	3.541	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	2280614	VUKZEKRTVWOOAJ-FMGUKJHCSA-N	532.618	3.787	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1OC	6134435	QPKDHNSOUGTSMB-QFIPXVFZSA-N	543.621	3.531	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)cc(C)c1	6462197	GLTUHDBLTDTDAC-NRFANRHFSA-N	509.632	3.840	0	40	KHAB	
COc1ccc(COC[C@@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1OC	8431493	WXIVAIPFVFMLTF-QHCPKHFHSA-N	518.610	3.743	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2)n1C	8438180	SMWJNHRLPVVRMJ-AWEZNQCLSA-N	535.411	3.950	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(I)c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	8443346	HJXWHISNAPMYHZ-IDQDRXHYSA-N	732.334	3.730	0	40	KHAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1nc2ccccc2n1C	8690020	JXDNSOUMZHEDLG-NGQVCNFZSA-N	565.678	3.734	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1	12474336	MYHNJBIPHSSFPM-HSZRJFAPSA-N	515.595	3.543	0	40	KHAB	
NS(=O)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc2)c1	12548991	VJQKVEMFGBUYQV-UHFFFAOYSA-N	506.414	3.755	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(=O)OC)c1	13023799	IKNOKZGSYIQMKD-RUZDIDTESA-N	514.586	3.692	0	40	KHAB	
COc1cccc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1OC	13029892	MUHJGGMNXZYRIV-AREMUKBSSA-N	517.586	3.870	0	40	KHAB	
COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1OC	13677555	DCERWOFPQIKHSA-UHFFFAOYSA-N	515.459	3.911	0	40	KHAB	
CCCCCCOCCOCCOCCOCC(O)COCCOCCOCCOCCCCCC	16638248	QNWMQWRZRLKDKV-UHFFFAOYSA-N	524.736	3.641	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1	20080643	DTDAEKMLDVHOIL-RUZDIDTESA-N	523.682	3.717	0	40	KHAB	
O=C(CSc1nc2ccc(Oc3ccc4nc(SCC(=O)NC5CC5)[nH]c4c3)cc2[nH]1)NC1CC1	20102693	PPHMVFHNZRCBKM-UHFFFAOYSA-N	508.629	3.973	0	40	KHAB	
Cn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCC(=O)Nc3cccc(Cl)c3)nnc12	33256832	SQXYHWCQMXYDNX-UHFFFAOYSA-N	511.007	3.638	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(F)cc3)c2=O)=N1	58840516	NZUWQCVWEYRWFB-IGSWSUAKSA-N	510.587	3.735	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc1OC	60060434	HMEUSWQLMLKLHF-UHFFFAOYSA-N	553.637	3.613	0	40	KHAB	
CCCCC(=O)NC(=S)Nc1c(I)cc(I)cc1C(=O)O	100007833	KDBZMYPNYGSOQR-UHFFFAOYSA-N	532.141	3.597	0	40	KHAB	
C[C@H](c1nc(N2CCOCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	100036378	FLPKLXLHMFZIIM-GOSISDBHSA-N	535.592	3.553	0	40	KHAB	
COc1cccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1	100310227	KNVYFBUIGLPPTA-XMMPIXPASA-N	547.612	3.672	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H](c5ccco5)c5sc(=O)[nH]c5S[C@H]43)[C@H]2C1=O)Nc1ccc(Cl)cc1	101175804	NLZOBSTUZGCGQY-BUNDDJHWSA-N	542.038	3.795	0	40	KHAB	
CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	102777537	AEUVKAFUUWGPKD-AEGPPILISA-N	504.333	3.755	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCCc3ccncc3)c(=O)cc1[C@@H](NC(C)=O)CC2	108450596	UIAQLKQZKAPYAZ-VWLOTQADSA-N	574.678	3.809	0	40	KHAB	biogenic
COc1ccc(OC)c(N(CC(=O)NCCCc2cccc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	113635406	QPMWNJYFPGOUNY-UHFFFAOYSA-N	542.654	3.974	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	150633989	XDHMDUMQWRVQMO-FJWZAKCXSA-N	634.492	3.904	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(I)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	163228895	KJARGSJQIRMLPL-JGTYQCAFSA-N	634.492	3.819	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222480944	UKZWBAZGQSZKAL-QFIPXVFZSA-N	585.508	3.698	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222847835	RBNQGWQJLXOEHQ-GOSISDBHSA-N	552.093	3.947	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223239244	VSGTVZKMWKNBDX-SANMLTNESA-N	507.656	3.537	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223657151	NYTIUEATBWTZIE-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1	223856949	GCEDUIIFRNTZIE-IBGZPJMESA-N	506.068	3.745	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223914539	UMPNGGWYROHVQE-QGZVFWFLSA-N	514.475	3.948	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224495825	VHPMDLWINWDAFA-FQEVSTJZSA-N	508.084	3.646	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224986876	IXSGKVSPHZCQKI-QZTJIDSGSA-N	513.582	3.803	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225216483	MTTQJAPUZQZCPK-IBGZPJMESA-N	608.555	3.853	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225243314	POIKHWRBUUUOHW-LJQANCHMSA-N	568.534	3.866	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225608700	GIRUJIPLYYZOCI-GCJKJVERSA-N	534.078	3.987	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225643996	BPQHMNPWICPDGC-MRXNPFEDSA-N	547.480	3.687	0	40	KHAB	
COc1cccc(CN(CC(=O)O)C(=O)[C@@H]2OCC(=O)N(Cc3cccc(Cl)c3)[C@@H]2c2ccccc2)c1	257246454	IUFBKCILMDYDDO-KAYWLYCHSA-N	522.985	3.931	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260874288	LKTOMVGTGCBHAC-MRXNPFEDSA-N	574.925	3.819	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	261005629	SMQPLNUTDYGGAL-JPYJTQIMSA-N	524.083	3.837	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261026381	WQBYLVOCUHGPIU-QPPBQGQZSA-N	545.702	3.726	0	40	KHAB	
COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)cc1	408638854	UAZOLPMAFRZBBW-GOSISDBHSA-N	507.520	3.533	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1	408646133	VPCHYCBADNNZJP-FJSPMQPASA-N	523.383	3.943	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N[C@@H]1c1ccc(OC)cc1	408732433	RJGFTVBSFDWDNY-CNSVBDKNSA-N	513.413	3.678	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@@H]1c1ccccc1	408987317	OBUILQKXIAIWSU-YPKVGQCMSA-N	512.587	3.650	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C3\C(=O)Nc4ccc(C)cc43)c2=O)=N1	409114277	GSQQCYFBOYEZCR-MYXKAAJQSA-N	524.577	3.644	0	40	KHAB	
COc1cc(CN2CCOC[C@](O)(COc3cccc(Cl)c3)C2)ccc1OCCCn1ccnc1	585270983	DXGMBRSVZGHIKQ-SANMLTNESA-N	502.011	3.657	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3Cc3ccc(OC)cc3)cc2c1	928087	PZASACAILXXVBR-UHFFFAOYSA-N	511.586	3.568	0	40	KHAB	
O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	1506133	KUZDVAWXBNZOAO-UHFFFAOYSA-N	529.412	3.953	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(O)c(OC)c4)c(=O)n32)cc1	2049612	VWMHHFAQGILJLV-CMISJSSVSA-N	541.629	3.987	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	2186271	UZIAUPDFBMNLQC-GJFKPFFXSA-N	506.624	3.939	0	40	KHAB	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccc(OCC)cc4)C(=O)[C@H]3C1(C)[C@@H]1C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21	4015813	MHVMSWYLOIBQDP-QUSKXDSLSA-N	586.641	3.925	0	40	KHAB	
COc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccc(F)cc4)c(=O)n2C3)cc(OC)c1	4236210	AVJMDZLGQROING-FUHWJXTLSA-N	506.534	3.908	0	40	KHAB	biogenic,in-vitro
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc1O	6074817	LWWWNEVUDUJBSB-VWLOTQADSA-N	505.550	3.974	0	40	KHAB	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)N=c3s/c(=C\c4cc(OCC)c(OC)cc4Br)c(=O)n32)ccc1O	8443526	RLBMQMCUXWIMLT-DKOMQPSQSA-N	603.491	3.682	0	40	KHAB	
CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)COc2ccc(OC)cc2)c1	9907972	SOOBYNGDPCIMTQ-UHFFFAOYSA-N	517.582	3.852	0	40	KHAB	
COC(=O)c1cc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	10326309	DSVYBQMQHQNYMN-INIZCTEOSA-N	508.552	3.652	0	40	KHAB	
CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-]	12658866	DMARTWZICBDIDE-RYDQIBRESA-N	502.561	3.748	0	40	KHAB	biogenic
O=C(NCc1ccco1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	13685039	DIYIBASHYWEKOI-UHFFFAOYSA-N	501.992	3.902	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(OC)c(OC)c3)c(C)c2)cc1	20022534	NRGVRVYOJSITBJ-UHFFFAOYSA-N	514.600	3.907	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	33354169	RVIBPRAXJOBREJ-YMFQVDJJSA-N	592.899	3.644	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)c1	38754578	YOBGQAZNTGVRSM-UHFFFAOYSA-N	502.932	3.966	0	40	KHAB	
COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1S(=O)(=O)N1CCCCC1	59853494	RUSSFUSRKAMFFU-UHFFFAOYSA-N	614.584	3.813	0	40	KHAB	
C[C@H](O)[C@H](NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C1=O)C(=O)O	70705766	ZWCZZKQDONHMCA-JMTGYTTLSA-N	573.005	3.868	0	40	KHAB	biogenic
CCOc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)Nc2ccc(F)cc2)cc1	97985164	UJXGOMYFVXIMEB-UHFFFAOYSA-N	612.709	3.716	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1	100284579	LQLQIBVCRHKANU-HSZRJFAPSA-N	533.585	3.676	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1	215943930	PRRIDPIVLROIAZ-UHFFFAOYSA-N	549.074	3.716	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1	216236858	OZOJACSFFIVCAY-UHFFFAOYSA-N	578.540	3.869	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	222805086	DCQDRLSAZFUPDZ-KRWDZBQOSA-N	522.067	3.641	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223625423	WSKBPZBEKSHQQX-DEOSSOPVSA-N	575.728	3.735	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223763838	STBONFOOLPWXNW-GDLZYMKVSA-N	580.751	3.701	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223903167	GLUGQFUXDPCXHA-INIZCTEOSA-N	544.899	3.812	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224002954	QDUXPJOOHKZIOS-DEOSSOPVSA-N	517.692	3.802	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N(C)Cc1cc(OC)c(OC)c(OC)c1)c1ccccc1	226049042	JBQRSWFNYWMMKA-UHFFFAOYSA-N	528.627	3.883	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260801775	QMDQDFCCLVYTFS-LJQANCHMSA-N	506.068	3.891	0	40	KHAB	
Cc1cc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)ccc1Br	408545260	JUMAOAKTGIEOOA-UHFFFAOYSA-N	558.520	3.727	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccc(I)cc1	408590152	GHSRHFXIGUULLC-VIZOYTHASA-N	587.164	3.619	0	40	KHAB	
C[C@H](OC(=O)[C@@H](CC(N)=O)N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)C(=O)c1ccccc1	408659143	OUJCIWNAQFHJKA-ANODXVPCSA-N	591.447	3.638	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	408679561	CQDOEXRIGGBOFL-RZTYQLBFSA-N	509.356	3.865	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cc(Cl)ccc1Cl	408682436	GIXZLSXASMFHNI-QDUHRBGYSA-N	513.377	3.894	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC(=O)O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408828848	OCOWPLAYUQJALQ-QYAMMSNYSA-N	615.502	3.731	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408828949	NKJJCVJSQHDORB-PERAKIGCSA-N	773.396	3.655	0	40	KHAB	
CCOC(=O)COc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(C)N=2	408919938	FNTCOMPZWPFMNZ-LRUGRNCASA-N	586.666	3.902	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(OCC(=O)OC)c(I)c4)c(=O)n32)cc1OCC	408932206	BOMWNWSMYUTYPW-QJWUKVPRSA-N	804.397	3.577	0	40	KHAB	
CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3c(C)[nH]c4ccccc34)c(=O)n21	409014708	NUQPIBYYNCJWKB-OCEWKHMESA-N	561.660	3.622	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)cc3O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409031806	BKBTXHLKIXMRRG-QJWUKVPRSA-N	650.491	3.610	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(I)c(OCC(=O)O)c(OC)c4)c(=O)n32)cc1	409077345	DFRSGUACAPJTCV-JYXZFHPPSA-N	711.534	3.959	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1OC	409097750	NKRKZRJQRUXJGF-OGRZUZBBSA-N	519.667	3.899	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409104774	IBHBMBHLUMARDU-DBLMTGOPSA-N	557.672	3.980	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@H]1c1cccc(OC)c1	409171531	DBZBTSZUBCHOBZ-YLUGWWQMSA-N	683.783	3.581	0	40	KHAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C1=O	409244290	ARSOFCIXWNQBII-RQZCQDPDSA-N	628.217	3.611	0	40	KHAB	
O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccccc1Br)c1ccccc1	409371624	XNEXMTQBJJHDSQ-WOJBJXKFSA-N	512.312	3.923	0	40	KHAB	
CNS(=O)(=O)c1ccc(CCC(=O)N2Cc3ccccc3N(C(C)=O)CC[C@@H]3CC[C@H](C2)N3Cc2ccccn2)cc1	643567808	XHNKPKIBPLJMCK-URLMMPGGSA-N	589.762	3.741	0	40	KHAB	
CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCc3cnn(C)c3)Cc3ccccc31)N2Cc1ccncc1	1615145519	CBGXNKRJYSTHHP-SXOMAYOGSA-N	500.647	3.566	0	40	KHAB	
O=C(c1ccc2c(c1)C(=O)N(c1ccccc1O)C2=O)c1ccc2c(c1)C(=O)N(c1ccccc1O)C2=O	865534	PBHXDSQOYKBFAU-UHFFFAOYSA-N	504.454	3.930	0	40	KHAB	
Cc1nn(C)cc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1	922707	SRBMMQWFCVYPDT-SANMLTNESA-N	503.582	3.836	0	40	KHAB	
COc1ccc(CNC(=O)CC[C@H]2N=C3c4ccccc4N=C(SCc4cc(=O)n5ccccc5n4)N3C2=O)cc1	2967315	JELAEVUOWYYWAT-XMMPIXPASA-N	566.643	3.692	0	40	KHAB	
CCOC(=O)Oc1ccc(C(=O)OCCOC(=O)c2ccc(OC(=O)OCC)c(OC)c2)cc1OC	4683195	DRKRINMZUXQUNL-UHFFFAOYSA-N	506.460	3.788	0	40	KHAB	
CC1(C)O[C@H]2[C@@H](n3ccc(=O)[nH]c3=O)O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2O1	4916505	XVGDBKLBNXKLMP-SATIQFTFSA-N	526.589	3.963	0	40	KHAB	
COC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	5461758	HUFIUXDMYKUUQX-RPWUZVMVSA-N	541.645	3.877	0	40	KHAB	
O=C(NC1CCCC1)[C@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)cc1	6445042	WKDUYEIGQRHYFG-VWLOTQADSA-N	517.540	3.847	0	40	KHAB	
CC(=O)OC[C@@H]1O[C@@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	8417097	GVUYKDYEPJVYJM-FSCOXHAFSA-N	651.115	3.962	0	40	KHAB	
Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2F)cc1	12480929	OZNLLFCEXGYXHK-SKCUWOTOSA-N	515.589	3.944	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)c1	12532662	XCHSDGBAYAHVRR-UHFFFAOYSA-N	525.627	3.747	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1	12711123	FUGCABGKKYTAJQ-JOCHJYFZSA-N	507.616	3.588	0	40	KHAB	
CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2[nH]c1=O	13495238	TXBHXBZIMGWNHJ-LADGPHEKSA-N	516.602	3.884	0	40	KHAB	
CC(C)(NC(=O)NCCN1CCCCC1)c1cccc(C(C)(C)NC(=O)NCCN2CCCCC2)c1	16323370	IYBOSJAIXDNQCB-UHFFFAOYSA-N	500.732	3.727	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N(Cc3cccnc3)C[C@@H]3CCCO3)cc2c1	20083978	GZRNNBDFPDCVPO-OZXSUGGESA-N	515.618	3.804	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3-n3ccnc3C)Oc3ccccc32)cc1	20460049	XFMNEBPJUXBFKM-AREMUKBSSA-N	502.596	3.762	0	40	KHAB	
C[C@@H](NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	22339209	JBYOYOACWHKUGX-GOSISDBHSA-N	502.614	3.526	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	60028329	SDSAOLDJYRJNLF-UHFFFAOYSA-N	544.626	3.631	0	40	KHAB	
CCCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	97946235	LXXLLOVYMYAKDP-FUFNRSNVSA-N	594.686	3.920	0	40	KHAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O	97980367	ZOOQSCVMOCEPNI-VKWWEQSPSA-N	596.514	3.880	0	40	KHAB	
O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	97980426	FLCRLPSSQMUTNY-QHHAFSJGSA-N	526.442	3.503	0	40	KHAB	
C[C@@H](C(=O)Oc1ccc([C@@H]2C3=C(O)c4ccccc4C3=Nc3nc(O)n(C)c(=O)c32)cc1)N1C(=O)c2ccccc2C1=O	102650985	ZZFXJINZKHLXFC-OYHNWAKOSA-N	574.549	3.625	0	40	KHAB	
COC(=O)C1=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1	102970360	KHURTBZQRVYCCU-ONQWYEKWSA-N	599.517	3.725	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)nc2c1	103088166	OEWULUAHRQGDEL-UHFFFAOYSA-N	576.678	3.618	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)NCCCNc1ccnc2cc(Cl)ccc12	222641105	NOUIWWTVASAEFZ-UHFFFAOYSA-N	503.024	3.670	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	222702630	VSEQQJDZSDNTDD-AWEZNQCLSA-N	520.866	3.885	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222838131	DOCFFNPLQOSAIX-JOCHJYFZSA-N	553.681	3.679	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222866897	YYZHSRYKOZWWNH-JOCHJYFZSA-N	554.507	3.556	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223004417	XMPHMYQJNXFYBO-SSEXGKCCSA-N	593.746	3.643	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223149176	UDUNKQVQWJJVAL-NRFANRHFSA-N	538.508	3.937	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](CC)C(=O)NC)S(C)(=O)=O	223342865	LXLJTQQWKQIGIU-FQEVSTJZSA-N	514.475	3.875	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223365531	WMLAICGKFLPOAI-OAQYLSRUSA-N	514.475	3.948	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223400842	PWLMYBLOVLWPIG-XMMPIXPASA-N	554.068	3.651	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223430760	QGDFVGZZGRSFJV-MHZLTWQESA-N	539.673	3.930	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC)c2ccc(F)cc2)cc1	223442191	FKYQMZKANMMFBJ-MHZLTWQESA-N	571.671	3.982	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223484263	SCQCVWSAQURJFE-AREMUKBSSA-N	583.682	3.529	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224008819	GDXVBFMJNCGLJE-HHHXNRCGSA-N	554.688	3.605	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224026552	UIINWYPRGAKPNG-SFHVURJKSA-N	566.518	3.700	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224087747	NOTNXWFNZARNBX-GOSISDBHSA-N	513.582	3.661	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	224588705	HCOSBGKUJWNNON-RUZDIDTESA-N	517.692	3.802	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	225034629	NNCJAKFZHBDUNS-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)ccc1NS(C)(=O)=O	225416404	RFORSHFIJULSHO-RPWUZVMVSA-N	520.640	3.825	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225717729	CVHHKBWARXCPJX-QHCPKHFHSA-N	509.619	3.843	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cc(-c3csc(NC)n3)ccc2OC)cc1	226085560	VJTBHNYJIAPTFO-UHFFFAOYSA-N	504.634	3.908	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)cc1	260776900	YCIFTSNIXJBYRT-QGZVFWFLSA-N	514.475	3.864	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260823738	ZIAAOHXHCXBNQC-HXUWFJFHSA-N	525.671	3.946	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1	408592218	KSYVSERLUZTYSB-QGZVFWFLSA-N	528.583	3.547	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1	408643249	QUFZDOCTOWDYOL-NXEUSJOTSA-N	523.383	3.943	0	40	KHAB	
COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)c1	408658674	VELPZRHNYBVTKJ-FQEVSTJZSA-N	503.507	3.702	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2c(OC)ccc3ccccc23)n2c(s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1	408861718	BWSUJTDFDWNUBD-KEBLUXQBSA-N	596.709	3.931	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1	408986041	OOHUCDLJNAAHET-RJQPNXBESA-N	584.650	3.798	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/[C@H]4C(=O)N(c5ccccc5)N=C4C)c(=O)n32)c1	409016245	FTSXRTHANVVFIG-PJEDMOSUSA-N	577.666	3.873	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)c1	409334750	MVKWZYWZWWPEEU-UHFFFAOYSA-N	546.985	3.756	0	40	KHAB	
COc1cc(CN2CCOC[C@](O)(COc3cccc(Cl)c3)C2)ccc1OCCn1cc(C)cn1	585274709	MIZDHWLEDOWHDF-SANMLTNESA-N	502.011	3.575	0	40	KHAB	
O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NC(c1ccccc1)c1ccccc1	1889296367	MZQJUIRLTCHZHM-UHFFFAOYSA-N	532.644	3.959	0	40	KHAB	
CCOC(=O)c1c(NC(=S)NC(=O)c2c(I)cnn2C)sc2c1CC[C@H](C)C2	832650	BVXXVJSLJOMMER-VIFPVBQESA-N	532.429	3.515	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1	922717	TXRFSFAKJVFOMU-MHZLTWQESA-N	515.618	3.705	0	40	KHAB	
COc1cccc([C@H](C(=O)NCc2ccccc2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	931995	NAWYLLYRAAHSIH-UFHPHHKVSA-N	513.598	3.505	0	40	KHAB	
COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCCc4ccccc4)C(=O)N23)c1	2968709	CWXAXABECXGGAN-DEOSSOPVSA-N	541.633	3.775	0	40	KHAB	
Cc1nn(C)cc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1	8671035	IAWAXTKNOWKCCA-AREMUKBSSA-N	503.582	3.836	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3OC)n2-c2ccccc2)cc1	9404194	SRGIFNIOURQAIC-UHFFFAOYSA-N	503.584	3.945	0	40	KHAB	
COc1ccc(CCNC(=O)Cn2c(=O)c3sccc3n(Cc3c(C)cc(C)cc3C)c2=O)cc1OC	9598800	CIMURKAUIIOUNY-UHFFFAOYSA-N	521.639	3.574	0	40	KHAB	
COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1	11758015	JYOFLYSIAONRMD-UHFFFAOYSA-N	566.949	3.646	0	40	KHAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1	12477788	ZWAZNHKTDQWEAS-HSZRJFAPSA-N	522.631	3.996	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1	12702552	PYHLNQDHNRJMIT-AHWVRZQESA-N	520.609	3.595	0	40	KHAB	
NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c1	12770477	TZJCXBARTCCJKK-UHFFFAOYSA-N	510.959	3.636	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCC(C)C)c1ccc(OC)cc1OC	13030475	DOHWUFIQEFZVIE-HHHXNRCGSA-N	525.650	3.607	0	40	KHAB	
CN(C(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)o1)c1nc(-c2ccccc2)cs1	13496163	FGQFUSUQGMOBHD-UHFFFAOYSA-N	501.615	3.987	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1C(=O)N1CCC(C)CC1	26119283	IXHNRMQPMDBBSG-LJQANCHMSA-N	531.700	3.990	0	40	KHAB	
CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21	33355715	XIIOMBGXORSYBK-UHFFFAOYSA-N	541.516	3.502	0	40	KHAB	
C[C@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccccc1	38856011	SPMIPUQBXQMZFU-HJPURHCSSA-N	514.003	3.997	0	40	KHAB	
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(C)(=O)=O)cc1	59888897	JWRIYRBZIFWXQQ-UHFFFAOYSA-N	526.011	3.993	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=Cc4ccccc4N2[C@H]3C(=O)Oc2ccc(C(C)=O)cc2)cc1	70672481	QGBULTMKWYSGPO-LAJGZZDBSA-N	536.540	3.810	0	40	KHAB	biogenic
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	100303473	SQMANVZIACNFHD-STEKTNRRSA-N	570.623	3.682	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1OC	100308936	VTUOLGOIZGCQKD-XMMPIXPASA-N	551.669	3.987	0	40	KHAB	
O=C(Nc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1	102938435	POABHGQWUHNKAC-UHFFFAOYSA-N	582.704	3.760	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1	103034114	VHNNINLQHYCKID-UHFFFAOYSA-N	542.079	3.560	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12	103061506	SVATZEIHRMNICZ-UHFFFAOYSA-N	565.604	3.628	0	40	KHAB	
COc1cccc(CNC(=O)/C(=C/c2ccc(I)o2)NC(=O)c2ccccc2)c1OC	113560796	PRTHSMPUCHAVRV-AQTBWJFISA-N	532.334	3.989	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222460820	LZJDQJMZQWAUQH-FDDCHVKYSA-N	554.109	3.845	0	40	KHAB	
Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)s1	222550202	VTBYEBLSOSEWRA-UHFFFAOYSA-N	512.617	3.925	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	222706761	ZIAKWERMYGLYQW-NRFANRHFSA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222771123	DIRDHDYKGQUREF-MRXNPFEDSA-N	500.448	3.557	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223268265	UMRWUQDWBLPTJI-HXUWFJFHSA-N	558.484	3.822	0	40	KHAB	
CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223520990	KMLLIUHQNYSFFX-GDLZYMKVSA-N	549.693	3.928	0	40	KHAB	
COc1cc(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c(OC)cc1Cl	223553038	LRLZMJBZLICRPB-UHFFFAOYSA-N	517.416	3.934	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	223969053	SIXKUFQZISWMLW-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224048625	KHOGEAWRLZPPEE-QFIPXVFZSA-N	538.110	3.881	0	40	KHAB	
Cc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1Cl	224153940	NIOYMXGEYPNSCP-DEOSSOPVSA-N	501.004	3.941	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(OC)c1	224399161	KLOVQZZDKUGSHD-KRWDZBQOSA-N	574.527	3.966	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224906974	LEZYQFCGWFRVON-RUZDIDTESA-N	575.728	3.592	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224988284	UKCPRGPRXWRPRY-ZWKOTPCHSA-N	524.481	3.547	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	224997887	UPWLUQSKBNPUOU-HXUWFJFHSA-N	517.692	3.702	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225649055	UUEGFQFXKSBLLJ-NDEPHWFRSA-N	609.745	3.789	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225654803	KLNHIQQBHOWGPJ-MHECFPHRSA-N	519.639	3.516	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3cc(OC)c(OC)c(OC)c3)C2)cc1Cl	260749529	VZGXBYOPQJEVQN-SFHVURJKSA-N	541.066	3.824	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](CC)C(=O)NC)S(=O)(=O)c1ccccc1	260858193	LQULJFKCIIVLBA-RUZDIDTESA-N	537.682	3.877	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260927911	HGGOZPHNRMTXRY-DHLKQENFSA-N	546.734	3.647	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	260974556	NAWOQVZUSVNXMD-UXHICEINSA-N	523.646	3.886	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1	260986274	BWMAOILAWQVJPJ-GDLZYMKVSA-N	580.751	3.720	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260992520	QGTPMICEUUWDSD-QPPBQGQZSA-N	545.702	3.992	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	261029916	WVBXPYFKQFNAJU-GOSISDBHSA-N	522.067	3.591	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(Br)cc3)c(OC)c2)C1=O	408548558	IRCIGXRXXHTTFE-LZYBPNLTSA-N	601.191	3.707	0	40	KHAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1)Nc1cc(Cl)cc(Cl)c1	408581289	SEUZFBNTVRUBFV-YCRPNKLZSA-N	506.386	3.659	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Cl)cc3Cl)c2=O)=N[C@H]1c1ccc(O)c(OC)c1	408731424	KKYGKSVWDHEUNI-LYFUXTGPSA-N	519.406	3.928	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408753806	QKENEHUBPCKKBZ-RTXJXEIKSA-N	547.814	3.553	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408808153	FFRHGZAHJQMTPM-DLBLZJNESA-N	510.587	3.735	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408808154	FFRHGZAHJQMTPM-FCKOQQNDSA-N	510.587	3.735	0	40	KHAB	
COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(OC)c1O	408982152	IPVNBCZJNUQESJ-PZDOZLBDSA-N	529.014	3.563	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409032966	JYSYGRUZOCQUPL-AMXTYKKZSA-N	645.528	3.820	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1	409123920	FVGWDWMVYMFPIR-UDWIEESQSA-N	608.442	3.509	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc(Br)c1OC	409197124	WOJQGVKIFCGDLJ-DEDYPNTBSA-N	562.442	3.978	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccccc2I)ccc1OC(C)=O	409375727	OMEZXCYPUHNERT-FTJBHMTQSA-N	735.436	3.633	0	40	KHAB	
O=C(O)COc1c(Br)cc(I)cc1/C=C1\SC(=O)N(CC(=O)N2CCCCC2)C1=O	409376958	CSKVLLGMFWUVBA-AUWJEWJLSA-N	609.236	3.566	0	40	KHAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccncc5)ccc41)CC[C@@H]3O)N(Cc1ccc(C(F)(F)F)cc1)C2	514287580	NQJARHOMSDYVCA-MBFGAFETSA-N	624.660	3.948	0	40	KHAB	
CSCC[C@H](C(=O)Nc1ccc(I)cc1C)N1C(=O)[C@H]2CCCC[C@H]2C1=O	514387305	GJMIJKFNADHKOM-HLLBOEOZSA-N	500.402	3.835	0	40	KHAB	
CC(C)CC(=O)N1CCCN(C(=O)CCCn2cnc3ccccc3c2=O)CCNCc2ccccc21	643557094	BHLWEWBWLMDXFT-UHFFFAOYSA-N	503.647	3.578	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CC[C@@H](C(=O)NC2CCCC2)NC(=O)c2ccccc2OCCCCCCNC1=O	1615162028	ZCVVEMHAPUDGBK-CPCREDONSA-N	675.871	3.951	0	40	KHAB	
Cc1nc(-c2cccc(NC(=O)CN3CCO[C@]4(CC=CCc5ccccc5OCCNC4=O)C3)c2)cs1	2037885036	RVGBBBVPKDQVEC-GDLZYMKVSA-N	532.666	3.826	0	40	KHAB	
CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCn3ccnc3)Cc3ccccc31)N2Cc1ccccn1	2037940830	LQAXXXJTCQSRGV-SXOMAYOGSA-N	500.647	3.877	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(C)o1	903893	LSLRIMZCVIELOT-AJTFRIOCSA-N	562.602	3.767	0	40	KHAB	
COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2Cc2ccc3c(c2)OCO3)cc1	1101418	JIOINHONFWTAFD-QFIPXVFZSA-N	503.580	3.951	0	40	KHAB	
Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	1362022	VQWZMSSPDDDVHX-HHHXNRCGSA-N	537.624	3.515	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)Cc2nnnn2Cc2ccc(F)cc2)cc1	1373689	MPXMLVJAUIXYRC-UHFFFAOYSA-N	544.587	3.930	0	40	KHAB	
CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1374802	XEVHXUIBRVWXRE-NRFANRHFSA-N	532.601	3.923	0	40	KHAB	
Cc1cc(O[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3	2138358	LGRKDENWZSMPQI-QRQCRPRQSA-N	504.539	3.747	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@@H]1c1ccc(F)cc1	2139736	BZQHHDHVMMFOGE-LWUPDDLQSA-N	546.576	3.984	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c1CCN(C(C)=O)C2	3007276	CLCWOCVGGQYZRO-UHFFFAOYSA-N	533.672	3.502	0	40	KHAB	
COc1cccc(-c2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@H]23)c1	4270630	XGQIQIJXGBCGLH-CXSMSNRLSA-N	514.542	3.670	0	40	KHAB	biogenic,in-vitro
CC(C)CCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1	6134494	SWLGCEMLPZYXHG-FQEVSTJZSA-N	501.559	3.653	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1	12530855	UINRWSGILFEGLS-FQEVSTJZSA-N	503.577	3.593	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)Cc2cc(OC)c(OC)c(OC)c2)c1	13135811	CDHXRLYEQTWRFM-UHFFFAOYSA-N	505.637	3.524	0	40	KHAB	
O=C(NCCN1CCOCC1)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C1=O	38140009	QAUFEYITPFCZGA-LMSSTIIKSA-N	549.631	3.713	0	40	KHAB	biogenic
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2cccc(Cl)c2)cc1	59853364	VWFVITASCTUNMZ-UHFFFAOYSA-N	588.067	3.773	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)c1	59885016	ACWFQOYVRKLGOW-UHFFFAOYSA-N	554.046	3.563	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)S(C)(=O)=O)c(OC)c1	59886424	GYBKSKWOCFHJSP-UHFFFAOYSA-N	587.598	3.928	0	40	KHAB	
C[C@@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)Nc2ccccc2C(F)(F)F)c1	71772550	LJCYPMBLNKQNBR-OAHLLOKOSA-N	508.522	3.617	0	40	KHAB	
CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccccc3OC)c2)cc1	97982336	CVPSMDIDNRMRES-UHFFFAOYSA-N	570.693	3.858	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1C	102974705	AKEVJXAKZAYQLS-UHFFFAOYSA-N	529.640	3.841	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCc3nc4ccccc4[nH]3)c(=O)cc1[C@@H](NC(C)=O)CC2	108448211	IKWIWPHIOMXEKT-MBSDFSHPSA-N	599.688	3.899	0	40	KHAB	biogenic
O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1	113946855	YLWOAVJRKBMOFJ-UHFFFAOYSA-N	540.469	3.646	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCCC3)ccc2N2CCOCC2)cc1	150438550	OXWUCSCBPFCMKE-UHFFFAOYSA-N	699.852	3.596	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222949374	WCZGITLQLQEZDJ-NRFANRHFSA-N	571.671	3.900	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223038073	HXNWDRHTYXSEDI-JOCHJYFZSA-N	517.692	3.883	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223254696	RUTBWVHBZXQORH-SFHVURJKSA-N	520.866	3.966	0	40	KHAB	
O=C(NCc1ccncc1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223295691	UOSVWTYJPOXBCQ-YTTGMZPUSA-N	614.724	3.568	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223319363	CFWFCWAJFDQALL-FFZOFVMBSA-N	508.446	3.968	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	223423337	ARVNXSQLCIDTBZ-XMMPIXPASA-N	527.618	3.583	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223424370	KIPAAROXVRPEPU-MHZLTWQESA-N	555.672	3.767	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl	223733294	BAVVGDGEAUIUES-SFHVURJKSA-N	522.067	3.591	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223807816	UNEXMMJHJVGOFL-JOCHJYFZSA-N	534.078	3.988	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224008868	GDXVBFMJNCGLJE-MHZLTWQESA-N	554.688	3.605	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224578363	DJJJZVDDFWFQCW-HSZRJFAPSA-N	509.619	3.619	0	40	KHAB	
COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O	224761758	YWOGZWBDAJUOKO-UHFFFAOYSA-N	511.619	3.759	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224772459	URRJPPLOMJTOEM-JOCHJYFZSA-N	517.692	3.883	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O	224938339	LFWBXHBWPTXTAZ-AREMUKBSSA-N	525.646	3.756	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc4c(c3)sc(=O)n4C)Oc3ccc(Cl)cc32)cc1	225055296	YUAUKVAGYIPTOS-NRFANRHFSA-N	546.026	3.857	0	40	KHAB	
CS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1	225389864	FYEXEPMXONHXFM-ZEQRLZLVSA-N	504.641	3.875	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225414430	KWUYORADMWOKOT-VQTJNVASSA-N	521.655	3.713	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	225460329	YDZSPKQSOBNYMA-KRWDZBQOSA-N	538.508	3.676	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225581758	MYWOJGWOQKNJQH-INIZCTEOSA-N	517.545	3.552	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)C1	260743293	ONVPNSFXILOSJL-HOFKKMOUSA-N	563.676	3.515	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260869637	AWLHOKOXOXIDML-GOSISDBHSA-N	524.083	3.837	0	40	KHAB	
CCCOC(=O)CNC1([C@@H](Cc2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)NC(=O)OC(C)(C)C)COC1	306145690	NUEVIKULQHNPSZ-AREMUKBSSA-N	585.723	3.934	0	40	KHAB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1	408700553	HUCIJJITGKMGKX-UHFFFAOYSA-N	503.640	3.707	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)c(OC)c4)c(=O)n32)c1	408768041	HQXKBFYTQHZZAU-FUFNRSNVSA-N	569.639	3.816	0	40	KHAB	
CCOC(=O)Oc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCCOC)=C(C)N=3)cc1OC	409011156	DYPRKLKBPDYCSF-ABBNRAPFSA-N	610.685	3.756	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(C)c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC	409102487	AISYUVZGGUFTKO-MKWGYRPRSA-N	514.651	3.604	0	40	KHAB	
CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)c1OCC(=O)O	409197822	PPCQUVICHUSBJR-NVNXTCNLSA-N	510.446	3.641	0	40	KHAB	
COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1OC	409263552	HPOJPKSNGJODAI-CHHVJCJISA-N	636.342	3.944	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(Br)cc2)ccc1OC(C)=O	409369879	GUOYDMWJZIBCTO-UIOOFZCWSA-N	688.436	3.791	0	40	KHAB	
CCOc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(OC)c2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)cc1	409375977	RPOHTLFOKQRVEH-BJKOFHAPSA-N	537.521	3.577	0	40	KHAB	
CN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)COc3ccc(F)c(Cl)c3)CCO2)C1=O	643556872	OPODKCBNQBBQJI-AREMUKBSSA-N	504.986	3.719	0	40	KHAB	
CC(=O)N1CCCN(Cc2cccnc2)CCN(C(=O)C2CN(C3CCCCC3)C2)Cc2ccccc21	643564964	POZOWMQEJYFTEY-UHFFFAOYSA-N	503.691	3.934	0	40	KHAB	
Cc1ccc(S(=O)(=O)CCNC(=O)c2cccc3c2CN(CCC(C)C)CC(=O)NCCCCCO3)cc1	643570661	HKMQSKXTKDEECN-UHFFFAOYSA-N	543.730	3.726	0	40	KHAB	
CN1CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN3CCCC3)cc2)CC(=O)N(Cc2ccccc2)CC1=O	643574715	LMCQXADWAMPSLW-ZUBDYPCQSA-N	758.920	3.694	0	40	KHAB	
CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C1CCN(Cc3ccccc3)CC1)CC2	643581748	XCISSTAALPKWGE-LSYYVWMOSA-N	526.766	3.971	0	40	KHAB	
Cc1ccc(C)c(NC(=O)CN2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)c1	1615125764	HBOVNSFSRLHPDE-OYKXOOMRSA-N	572.750	3.923	0	40	KHAB	
CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCNC(=O)CNc4cccc5c4C(=O)N([C@H]4CCC(=O)NC4=O)C5=O)CC3)cc2)ncc1Cl	1775962653	YNGWQHGVASHCBK-DHUJRADRSA-N	931.473	3.584	0	40	KHAB	
CCCSc1nc2cc(Br)ccc2c(=O)n1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1	1889252068	OHQNJWWPMGMDFE-INIZCTEOSA-N	515.433	3.780	0	40	KHAB	
CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCCn3cncn3)Cc3ccccc31)N2Cc1ccccn1	2037940836	OWAQSTRPIXZZSG-SXOMAYOGSA-N	515.662	3.662	0	40	KHAB	
CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4cc(OC)c(OC)c(OC)c4)c3)nn12	4125358	OETMPJQSOSURAW-UHFFFAOYSA-N	512.617	3.876	0	40	KHAB	
CC(=O)CCC(=O)O[C@@H]1C[C@H](n2cnc3c2N=CN[C@@H]3NC(=O)c2ccccc2)O[C@@H]1O[P@@](=O)(O)Oc1ccc(Cl)cc1	5225308	BFXPUCOJJXHAIP-XEZZBHEQSA-N	631.966	3.950	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2c[nH]c3ccccc23)cc1	6074374	SJUMFBRRCQSVEY-OAQYLSRUSA-N	520.615	3.617	0	40	KHAB	
Cc1ccc(C)c(Cn2nnc3c(=O)nc(C4CCN(S(=O)(=O)c5ccc(OC(F)(F)F)cc5)CC4)[nH]c32)c1	6173113	DSNITGJOPUQCDH-UHFFFAOYSA-N	562.574	3.647	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c1	12532498	BLXJNDKKUYDFOZ-GOSISDBHSA-N	508.040	3.870	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1OC	13023588	BKIOOELQJPLIIL-AREMUKBSSA-N	516.602	3.923	0	40	KHAB	
COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1Br	16574920	IRYMTCQCQFUANI-UHFFFAOYSA-N	519.465	3.889	0	40	KHAB	
O=C(c1ccc(Br)cc1)[C@@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)n1ccccc1=O	19831869	FVBQHWUIFLZVSZ-QLUGYHCRSA-N	520.427	3.892	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c1	22913818	MINFURXCBWJDNS-UHFFFAOYSA-N	507.612	3.622	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c(OC)c1	38145821	YFSZJJVQGYAVLW-RLWLMLJZSA-N	537.638	3.565	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1	60028624	CTHDEDRDXWOCRM-UHFFFAOYSA-N	584.507	3.765	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccco3)n2C)sc2c1CCCCC2	98049592	OKLUAJAWRPHINR-CQSZACIVSA-N	531.660	3.965	0	40	KHAB	
COc1ccc(OC)c([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)c1	100314217	CXDJKUQNCAXQFE-DEOSSOPVSA-N	551.669	3.905	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)cc2)cc1	100335435	AJSVJRGISSYLIU-VAVYLYDRSA-N	543.624	3.908	0	40	KHAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1cc(OC)c(OC)c(OC)c1	102099241	RVYDZFQHYLDZJH-NSOVKSMOSA-N	586.689	3.826	0	40	KHAB	
COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1	102229959	RMLQSCDBZHXTOJ-UHFFFAOYSA-N	594.715	3.763	0	40	KHAB	
CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)[nH]c2=O)cc1	102606572	XAMUWJHMOBXRBD-UHFFFAOYSA-N	544.674	3.525	0	40	KHAB	
COc1ccc(CNC(=O)C[C@H]2N=C3c4ccccc4N=C(SCC(=O)Nc4cc(OC)ccc4OC)N3C2=O)cc1	102746885	MMKFUHIEAJWTTE-XMMPIXPASA-N	587.658	3.749	0	40	KHAB	
O=C(CSC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1ccc(I)cc1	113480841	CJPADJXVSAGEEG-ZIAGYGMSSA-N	525.437	3.529	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222899522	SKAKZKMPRRKXQJ-KRWDZBQOSA-N	527.609	3.982	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223201940	FRDUFZYWPGPNHF-XMMPIXPASA-N	557.644	3.592	0	40	KHAB	
COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)o1	223209758	TWHBPZZPXRIYDS-JWQCQUIFSA-N	506.628	3.823	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223376010	OVANYGAVMTVGNA-NRFANRHFSA-N	554.109	3.845	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1	223566108	BRZNGMQRPIHFRJ-SSEXGKCCSA-N	515.654	3.846	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223651014	UHTWJYOSPQWNKT-QFIPXVFZSA-N	615.534	3.788	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223745074	MBVIBQDDVIFTDT-HHHXNRCGSA-N	537.682	3.546	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O	223967115	FEYPAGCDIMAASF-KRWDZBQOSA-N	514.420	3.769	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224119269	UQEUPNAKIQBNEN-RUZDIDTESA-N	551.665	3.597	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	224529190	DLYDDDPTCMQOTG-DEOSSOPVSA-N	503.665	3.528	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	224627007	JNTCHSAQSVYKKC-VWLOTQADSA-N	501.693	3.836	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224682236	OWSFZWQRAOXJMB-QGZVFWFLSA-N	510.031	3.721	0	40	KHAB	
O=C(NCc1cccc(CN2CCOCC2)c1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1	224723462	NLVNTHFFMKKNOL-UHFFFAOYSA-N	500.020	3.903	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224744082	JQYSVIGSRJWSJV-KRWDZBQOSA-N	554.482	3.830	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225739153	FCHNLHXOMVKEGR-MHZLTWQESA-N	579.719	3.636	0	40	KHAB	
Cc1ccc(NCC(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)cc1	257290699	QDZLEBWSCDAEEI-NDEPHWFRSA-N	513.082	3.912	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c2ccccc2O1	260746075	PXVRFERDFFVQQG-LVXARBLLSA-N	554.068	3.851	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	260856040	JBTHFQQYNQCJLE-JOCHJYFZSA-N	583.707	3.504	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1OC	260879873	NUIQJGJQWGEXRV-OAQYLSRUSA-N	571.671	3.980	0	40	KHAB	
CS(=O)(=O)N(CC(=O)NC[C@H]1COc2ccccc2O1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	260901625	MOPWPFSCWORUCG-VSFNCYNZSA-N	510.656	3.877	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261116529	YOPZLFYLAOPBQY-RLWLMLJZSA-N	583.682	3.875	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C2CCCCC2)cc1	408637121	YAENWTZYDPDGLL-UHFFFAOYSA-N	503.640	3.897	0	40	KHAB	
O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1	408695791	ZLBDVWFKEVYAIH-GOSISDBHSA-N	509.559	3.549	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OC)cc4OC)c(=O)n32)c1	408770051	SCNWWUMNLWLPGO-BIWBSIMWSA-N	541.629	3.900	0	40	KHAB	
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(OC)c(O)c(Br)c2Br)C1=O	409009543	AWHIGQASOHUSTR-VSUWBIFXSA-N	509.172	3.914	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)Nc5ccc(Cl)cc54)c(=O)n32)cc1	409121112	YJVZQVIXUWJPIK-MOBKVPTQSA-N	538.025	3.561	0	40	KHAB	
O=C(COc1ccccc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2F)C1=O)Nc1ccc(F)cc1	409214775	ULTFAISNWTXTII-FYJGNVAPSA-N	506.465	3.514	0	40	KHAB	
Cc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(N(C)C)cc2)c1	409376376	AIFAAKAFTAFBOC-RPWUZVMVSA-N	504.539	3.844	0	40	KHAB	
Cc1cccc2c1OCCCNC(=O)C1(CCCCNC2=O)CCN(CC(=O)Nc2nc(C)c(C)s2)CC1	643557178	WOLHCFRBYPTQDB-UHFFFAOYSA-N	541.718	3.588	0	40	KHAB	
Cc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCN(C(=O)CN1CCCCC1)CCO2	643581665	OIKUYYZWZXCEJZ-UHFFFAOYSA-N	516.642	3.986	0	40	KHAB	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@H]2C	1529051593	WXMARHKAXWRNDM-QIFJDCLPSA-N	576.771	3.538	0	40	KHAB	
CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N/C(CC(=O)O)=C(/[O])COc1c(F)cccc1F	1560407669	NHHINUUFPZGLKL-QHCPKHFHSA-N	512.489	3.579	0	40	KHAB	
O=C1N[C@@H]2CCN(C(=O)CCc3ccccc3F)C[C@@H]2CC=CCC2(CCOCC2)C(=O)N[C@H]1Cc1ccccc1	1614480743	RASQMGZKPMKPAD-MKYKQAKUSA-N	561.698	3.966	0	40	KHAB	
CN1C(=O)C[C@@H](C(=O)NCc2ccc(F)cc2)NC(=O)c2ccccc2OCCCCCCNC(=O)[C@@H]1Cc1ccccc1	1615158225	LAONMBTUQZHBNW-VMPREFPWSA-N	602.707	3.769	0	40	KHAB	
CC(C)(C)c1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@H]2CCCO2)cc1	1329260	YIZFXPABAZQZSZ-OAQYLSRUSA-N	512.628	3.967	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)O[C@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1	3271214	VYYZHOUELKEMRS-CQSZACIVSA-N	501.388	3.507	0	40	KHAB	
COc1ccc(C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cc(S(=O)(=O)N(C)C)ccc1C	3304874	LGNYUELDBXIUFY-UHFFFAOYSA-N	552.678	3.992	0	40	KHAB	
CC(=O)O[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	4429808	GCZABPLTDYVJMP-KVOKEACQSA-N	504.491	3.583	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2ccccc2)C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	6023285	OFACRNOHPCOUNB-SFQUDFHCSA-N	500.583	3.619	0	40	KHAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)C2CCCC2)cc1	6195165	UQPIZOPVAOBRHT-UHFFFAOYSA-N	514.600	3.856	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1ccc(OCC)cc1	8767190	QKLYHJPKRKMSIT-NPJXXVDRSA-N	598.725	3.679	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2-c2ccccc2OC)cc1	9404192	VVKGIOMYXTYYMI-UHFFFAOYSA-N	503.584	3.945	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2cc(S(C)(=O)=O)ccc2Cl)c1	12631653	NLQCKDHZASTXLR-UHFFFAOYSA-N	503.042	3.814	0	40	KHAB	
COc1cc(OC)cc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2cccnc2)c1	13030883	AKBYZXNDGDCYCG-MHZLTWQESA-N	516.602	3.780	0	40	KHAB	
COc1cc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2cc1OC	22867584	NUBLXIHTXOFJKY-MUUNZHRXSA-N	543.672	3.620	0	40	KHAB	
Cc1cccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N(Cc3cccs3)C[C@@H]3CCCO3)c(=O)[nH]c12	33936825	SSLNYDCRWSGPKO-BPYKYCOYSA-N	520.659	3.834	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)c1OC	49766345	XZCANIDONXZXBA-QHCPKHFHSA-N	551.669	3.987	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCc3cnc(C)c(N)c3OC)c(=O)cc1[C@@H](NC(C)=O)CC2	70673872	DSTNQGFRWGLCRL-NRFANRHFSA-N	534.613	3.769	0	40	KHAB	biogenic
O=C(O)c1c(I)c(I)c(I)c(I)c1C(=O)O	95703905	VDUYRWSXEFCNRN-UHFFFAOYSA-N	669.716	3.501	0	40	KHAB	
Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCOCC2)c1	96022004	UWRWJHDKWAZXHN-UHFFFAOYSA-N	557.629	3.643	0	40	KHAB	
CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1	97987844	XFUGUIUICUBYII-OAQYLSRUSA-N	543.671	3.791	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1	100095486	COWJTRPTFWJRPG-UHFFFAOYSA-N	542.485	3.940	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1cccc(OC)c1OC	100336956	AFLFZHQXRGQTBL-MMTVBGGISA-N	559.623	3.527	0	40	KHAB	
CCOc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCc3ccccc3)c(=O)c3ccccc32)cc1	101331243	HBEYNPASOKUVOM-UHFFFAOYSA-N	542.636	3.730	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	103789248	YTTLQQHGFWDCQC-LYPXWFNGSA-N	550.942	3.781	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	222525342	IXTZEONKQYPNIV-SANMLTNESA-N	543.636	3.897	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222550485	GEKFETSFAZDVGW-HFZDXXHNSA-N	547.718	3.972	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223684011	LXZQXWAXGSTNNI-WXVAWEFUSA-N	597.709	3.918	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224327661	CNDIXQWFMPZUKE-HXUWFJFHSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224936003	BYWHMQLHUIOFCH-INIZCTEOSA-N	547.480	3.689	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224994702	LQEMOEIOTTXLGX-NRFANRHFSA-N	601.697	3.990	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225145536	DKDQBXQAFNYQFY-OAQYLSRUSA-N	538.508	3.857	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	225460246	NJQWTHNFTLSXBF-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225673841	GRYCJZFXRDLXCJ-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)C1	260749312	UTAPGWMTWQWJBL-HFZDXXHNSA-N	584.094	3.860	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1	261081748	RKEAXZXTUWKCMV-GDLZYMKVSA-N	598.741	3.859	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1	408610358	QIEHHCCULPJPFI-UHFFFAOYSA-N	518.975	3.978	0	40	KHAB	
Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1	408680165	OTZNGCIHXQQEFC-UHFFFAOYSA-N	527.668	3.976	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(I)cc1	408701510	ZBMZXXPRTGENAB-UHFFFAOYSA-N	514.385	3.973	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(OC)cc3Br)c(=O)n2[C@H]1c1ccc(OC)cc1OC	408995886	BVSFRZYSTUEPFP-WLPTYJMBSA-N	617.518	3.985	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1Br	409043464	QXRFIIYAXZKKRP-NTUHNPAUSA-N	506.758	3.644	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409084786	QNTOUKFHFFMLDM-NWKGEQBZSA-N	573.465	3.587	0	40	KHAB	
COCCNC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c2cc(Br)ccc21	409145684	RMDRZWKCRAJBST-FBHDLOMBSA-N	589.443	3.981	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(C)n4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409146722	STYJVUVCMWJYRG-YXFINDDBSA-N	576.656	3.678	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3F)c(OC)c2)C1=O	409248712	IDDQLSRYODDSDV-FYJGNVAPSA-N	505.502	3.953	0	40	KHAB	
O=C1NCCCCC2(CCN(C3CCN(Cc4ccccc4)CC3)CC2)C(=O)NCCOc2ccccc21	643566827	KPZJKNWXDAWNES-UHFFFAOYSA-N	518.702	3.842	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)c2ccccc2S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1	2671288	SSYAHWOFQHRQGH-HXUWFJFHSA-N	560.451	3.773	0	40	KHAB	
O=S(=O)(c1cccc2ccccc12)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1	6161901	GYOFVUXCZLSZMR-IBGZPJMESA-N	518.574	3.836	0	40	KHAB	
COc1ccc(OC)c([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2Cl)C(=O)c2snc(C(N)=O)c2N)c1	6924636	OJMPZLSBOZDHPG-HSZRJFAPSA-N	572.087	3.937	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(OC)cc3Br)c(=O)n2[C@H]1c1ccccc1	8438587	LXDAVPATWCRQBG-RQLGBQGVSA-N	557.466	3.968	0	40	KHAB	
CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC)c(I)c2)N3)C1	8722359	UNBXGGJGMQCVAQ-MRXNPFEDSA-N	513.357	3.730	0	40	KHAB	
COc1ccc(-n2c(SCC(=O)N3C[C@H](C)O[C@@H](C)C3)nc3c([nH]c4ccccc43)c2=O)cc1OC	10244896	DPETZQBTNAGXRX-HOTGVXAUSA-N	508.600	3.612	0	40	KHAB	
COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OC(F)F	12645515	RCORBPJGOFTFAV-JCSUNJAGSA-N	524.542	3.665	0	40	KHAB	
CCN(C[C@@H]1COc2ccccc2O1)C(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC	13101672	IYZCDRMAFHQTSR-HXUWFJFHSA-N	508.596	3.749	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)c1ccccc1	14412338	YETWYPMNHMXKNL-UHFFFAOYSA-N	513.641	3.690	0	40	KHAB	
Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@@H]2CCCN21	15999273	MYUKAGCSYARXIH-DDOIHHOZSA-N	500.780	3.842	0	40	KHAB	
COC(=O)c1cc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(OC)c(OC)c4)C3)ccc2s1	20017197	LJBIPNLPNHKEKW-HNNXBMFYSA-N	518.613	3.745	0	40	KHAB	
COc1cccc(CN(C)C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)c1OC	32735832	GDMGHVASSKECIA-JOCHJYFZSA-N	524.643	3.789	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(CN4CCCC4)cc3)Oc3ccccc32)cc1	44871853	RQCJUXAXQNURAR-MHZLTWQESA-N	505.640	3.864	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(OC)c(OC)c2)cc1Cl	59952471	SWMCMJICBXCPOU-JOCHJYFZSA-N	533.046	3.962	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	100370539	RRJCYXYFFLLAMJ-UPVQGACJSA-N	534.592	3.757	0	40	KHAB	
CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccccc1OC)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	100375660	SKRGMLIMTWMTQZ-JTHBVZDNSA-N	532.601	3.584	0	40	KHAB	
CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)nc2c1	102931878	NJTUGFNTYYRQBA-UHFFFAOYSA-N	537.685	3.835	0	40	KHAB	
COc1cc(OC)c(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1Cl	102997446	HPUXKVPLHAPLFY-UHFFFAOYSA-N	574.055	3.845	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	105498914	QPMJWPHJVJDSMA-VZIOXZNFSA-N	601.475	3.503	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)cc1[C@@H](NC(C)=O)CC2	108447400	MMHYFUCPZMXUBA-VWLOTQADSA-N	598.660	3.553	0	40	KHAB	biogenic
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	109761179	WLIJSMVKAFRKAU-GLSAMTQTSA-N	555.052	3.782	0	40	KHAB	
CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2C)cc1	143126300	BDKDYJKEOFLDAW-GOSISDBHSA-N	539.658	3.757	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1	222835282	QNJCJDFUMAQMMR-QHCPKHFHSA-N	537.682	3.979	0	40	KHAB	
COc1ccc(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)NCc1ccccc1	222908120	QNPHUHLFBXVAJA-LJAQVGFWSA-N	585.682	3.940	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223113864	AXTPWRBSNHZAPF-YTTGMZPUSA-N	653.245	3.802	0	40	KHAB	
S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Br)c2)N1CCN1CCOCC1	223152301	SFRDXHQJHDLSIE-GOTSBHOMSA-N	512.477	3.940	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	223468613	BHLJZUXGCUZVNL-AREMUKBSSA-N	507.656	3.786	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223574982	ZVQLXSKZUYUGJE-AREMUKBSSA-N	601.567	3.838	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCOc1ccccc1Cl	223858226	UTGVLOLKWNTIKF-UHFFFAOYSA-N	520.966	3.641	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223862669	JXCMWYROXOKDSP-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224038308	HQGRVNAHAHQPRL-NDEPHWFRSA-N	551.709	3.936	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224407610	OMFLASPHHWPVDM-KRWDZBQOSA-N	572.511	3.720	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224410759	SFBWPVIXHSLAHL-IBGZPJMESA-N	518.438	3.842	0	40	KHAB	
COc1cccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)c1	224512678	SXFDVYVCOIUUTO-XMMPIXPASA-N	517.003	3.809	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225090679	SBLLNYZARVDJST-SANMLTNESA-N	565.692	3.987	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225122986	SDZUGLPBEODUHA-MHZLTWQESA-N	555.672	3.765	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225127177	CIXIVXNRFKYAMT-FCHUYYIVSA-N	545.702	3.644	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225278521	WGNHFIWZSXFYAC-SANMLTNESA-N	565.692	3.738	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225551656	NQRVBHUHZLEFLU-MRXNPFEDSA-N	500.448	3.556	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225568832	MNHHSTHXMMEBNE-MHZLTWQESA-N	521.683	3.782	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225571952	MIYTYLKXTXAFFZ-GOSISDBHSA-N	512.047	3.967	0	40	KHAB	
O=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCOCC1	257233870	GRCVARXRTVZQRJ-XMMPIXPASA-N	537.476	3.548	0	40	KHAB	
CCCc1cc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)no1	257277465	NYCAWVZODMWBFO-SANMLTNESA-N	503.043	3.746	0	40	KHAB	
CCc1ccc(S(=O)(=O)N2CCC[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)cc1	257327123	XABFPHPHVQOPSY-HHHXNRCGSA-N	534.122	3.916	0	40	KHAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c2ccccc2O1	260737177	KDADWEIHRIGXNU-SSEXGKCCSA-N	583.666	3.927	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCC2)cc1	260778906	JYOOUYLXXAZZIJ-HSZRJFAPSA-N	528.719	3.701	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260921281	TXBAYLPZRFKHPO-LJQANCHMSA-N	508.084	3.858	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCO2	261093441	UNNBITWUEBDOOM-QGZVFWFLSA-N	582.517	3.666	0	40	KHAB	
O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCCn1ccnc1	408605566	JLWNOGYKCKHPQH-UHFFFAOYSA-N	500.930	3.957	0	40	KHAB	
CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1	408651778	DVXOUTZCCHRAOG-INIZCTEOSA-N	503.349	3.551	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1	408678955	GIYHZFZDWSEQTH-SFHVURJKSA-N	549.696	3.905	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	408714873	XYQUWPLBXNMPHF-SFHVURJKSA-N	560.525	3.958	0	40	KHAB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cccc(Cl)c2)c1	409380809	AREVTZNTTTXPNJ-FGZHOGPDSA-N	527.913	3.832	0	40	KHAB	
Cc1c(Br)ccc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)c1C	409393908	ZCOTYUVTQNZJJJ-UHFFFAOYSA-N	529.464	3.984	0	40	KHAB	
C[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@@]2(C)CO)[C@H](O)[C@@H](O)[C@H]1O	1857523754	WSSVJIGMYVWUJL-LRSKSROMSA-N	618.852	3.953	0	40	KHAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)Nc1c(F)c(F)c(F)c(F)c1F	3274516	RWBIVWJKIGBFCJ-UHFFFAOYSA-N	540.466	3.925	0	40	KHAB	
COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1	6282795	ZDUQGICLZIFWCE-UHFFFAOYSA-N	536.591	3.661	0	40	KHAB	
O=C1CC(=O)N(c2ccccc2N2C(=O)CC(=O)N(c3ccccc3)C2=S)C(=S)N1c1ccccc1	8873421	DIUYBZXROCNZLZ-UHFFFAOYSA-N	514.588	3.796	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cc5ccccc5oc4=O)cs3)cc2)CC1	11852963	MMVHOUYWYUXCLA-UHFFFAOYSA-N	568.633	3.632	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1	12481582	URIGAOALNOOUCT-QFQXNSOFSA-N	503.628	3.867	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	13032534	OPDJCVLZXMGEQG-RUZDIDTESA-N	503.559	3.875	0	40	KHAB	
Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)c1	20060978	QQSPEPCHWQNOHT-UHFFFAOYSA-N	501.630	3.817	0	40	KHAB	
CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](CCSC)NC(=O)c1ccc(OC)cc1	33692457	JJJFPGOYLDDOGW-MRXNPFEDSA-N	506.679	3.718	0	40	KHAB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](CS)CC(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	70680362	OHPFWUCPFOYCAG-VJHUIMEUSA-N	601.810	3.716	0	40	KHAB	
C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)Nc1ccc(F)cc1	70686519	VYGFDHBCFPESKQ-CYFREDJKSA-N	540.636	3.644	0	40	KHAB	biogenic
O=C(NC(=S)Nc1c(I)cc(I)cc1C(=O)O)c1cccc(F)c1	100008963	LHEINUFBHASCAA-UHFFFAOYSA-N	570.121	3.860	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)c1	100337831	IFLSQYQDYSBIGC-RBJSKKJNSA-N	531.588	3.644	0	40	KHAB	
CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1I	150480824	DQSGUZCGHLCSKL-UHFFFAOYSA-N	930.681	3.887	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222499535	VSDKKMICEDCBJN-RUZDIDTESA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222515907	GSBRTGVFQNRUQO-FQEVSTJZSA-N	544.073	3.848	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222560849	GGHNVAGFUDHAOJ-LJQANCHMSA-N	560.072	3.716	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1	222829811	MIWMXXKGQXTLSG-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223110681	VDYZFMFDSHSDMP-LJQANCHMSA-N	538.508	3.857	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223600669	KQTFUEFYBFSLQJ-JOCHJYFZSA-N	524.083	3.837	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223991685	JVFQUPARMREYER-HHHXNRCGSA-N	521.683	3.927	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	224011946	QUUBOLHYBSKTEJ-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1	224204841	ISMZZDOSKSXTGE-UHFFFAOYSA-N	586.519	3.634	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224376420	XCTWKSYFUIBVON-LJQANCHMSA-N	518.438	3.842	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225046826	CZEJYJOJLHBFNO-FCHUYYIVSA-N	517.692	3.882	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225114530	PKHKDFNPXOVOPI-OAQYLSRUSA-N	524.083	3.757	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225373402	GZYFRAKCRVNVLO-QFIPXVFZSA-N	524.083	3.757	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)Cc2ccc(Cl)cc2)c(C)c1	226043763	WWQVWEIMJYJIGM-UHFFFAOYSA-N	522.096	3.791	0	40	KHAB	
CCN(CC)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCCC(=O)O)C(=O)[C@H]54)[C@H]23)cc1	245229290	SPXIXMYOIAPHLD-FPDYHLPZSA-N	541.695	3.621	0	40	KHAB	
COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)N4CCCC[C@H]4C(=O)O)S3)[C@H](c3ccccc3)C2)cc1	252501910	ULICAKPEEQBQDJ-VABKMULXSA-N	520.611	3.700	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)cc1	260727272	IVJPYYKMDZUOKR-OAQYLSRUSA-N	541.645	3.972	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	260995596	QREVTIAQQLQJJC-IRXDYDNUSA-N	589.471	3.528	0	40	KHAB	
COc1ccc(OC)c(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)c1	408594266	OFZJVZTZRBLQNI-OAQYLSRUSA-N	519.417	3.995	0	40	KHAB	
O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)N1CCN(C/C=C/c2ccccc2)CC1	408694385	FFWVIPFCLUIGAY-QPJJXVBHSA-N	502.080	3.739	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1	408701696	CYGOTRLGTFIFDJ-UHFFFAOYSA-N	529.640	3.841	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408768401	IPEZAMBKPCUYJW-WRFQGRBFSA-N	659.296	3.776	0	40	KHAB	
COc1cc(OC)c(OC)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(SC)cc1)C(C(=O)OC(C)C)=C(C)N=2	408921199	MHINRBRCRTXFQE-YXDQGSNCSA-N	554.690	3.935	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1	409105546	KYDGRZKEEFGLIM-LPYMAVHISA-N	532.528	3.692	0	40	KHAB	
CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@H](C)NC(=O)c1ccccc1Cl	409359664	XJSAUWLBWALNEY-SFHVURJKSA-N	513.067	3.883	0	40	KHAB	
COc1cc([C@@H]2CC(=O)N=C3N=CNN32)cc(I)c1OCc1ccc(Cl)cc1	409381514	HGLBEHKRHKPAMM-HNNXBMFYSA-N	510.719	3.708	0	40	KHAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)N(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1N(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1C	575426716	YVFGKPFXQHJRQZ-LOYHVIPDSA-N	726.851	3.947	0	40	KHAB	
CC(C)(CNC(=O)[C@@H]1CC(=O)NC2(CCCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOc2ccccc2C(=O)N1)c1ccc(F)cc1	643576562	RNMSLNZUSHCGGU-ACHIHNKUSA-N	713.851	3.854	0	40	KHAB	
CN1CCN(C(=O)CC[C@H]2CCCO2)CCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1=O	643581629	MNINKNSVOXVJNG-HHHXNRCGSA-N	514.626	3.987	0	40	KHAB	
Cn1c(=O)n(CCOc2ccc(CN3CCC(O)(COc4ccccc4F)CC3)cc2)c2ccccc21	2037926482	RCVLLDCEMNRAKK-UHFFFAOYSA-N	505.590	3.964	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	1764914	LFAQLZFKTWOPTR-OGRZUZBBSA-N	558.612	3.545	0	40	KHAB	
COc1ccc(CCNC(=O)c2c(N)n(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc23)cc1OC	3310980	JWZQHMZMLOLTRD-UHFFFAOYSA-N	525.565	3.933	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1	6601581	ZOGGOMGWJGZKBD-HSZRJFAPSA-N	537.642	3.678	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1cccs1	8424709	HTHJNQGWFRXMGI-CYEGBWLXSA-N	549.468	3.640	0	40	KHAB	
O=C(NC12CC3CC(CC(C3)C1)C2)[C@H](c1csnn1)N(Cc1ccco1)C(=O)CN1C(=O)c2ccccc2C1=O	8748764	YGBGMOSBVWPDIE-QDPBCONJSA-N	559.648	3.582	0	40	KHAB	
CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)c2C(=O)OC)C1	11847504	ZFXHRVDPJVCZMI-MRXNPFEDSA-N	505.662	3.586	0	40	KHAB	
Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Br)cc1)N([C@H]1CCS(=O)(=O)C1)C3=O	12062825	ACGWBPWTYDQJHG-OXJNMPFZSA-N	502.386	3.905	0	40	KHAB	
CC1(C)CCc2c(cc(OCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c3c4c(c(=O)oc23)CCC4)O1	12890331	UPUYRXZNDIKZLZ-MSOLQXFVSA-N	516.594	3.572	0	40	KHAB	biogenic
O=C(NCc1ccccc1)[C@H](c1ccccc1F)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13028332	OBMXUUXZMASPIB-ZBLYBZFDSA-N	501.562	3.636	0	40	KHAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ncc(Br)cc4[nH]3)cc2)nc(C)n1	17527856	QFQBOCPWVOZXHL-UHFFFAOYSA-N	548.448	3.659	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccc(C)cc1	20061047	LLGPINCNVOKDKM-UHFFFAOYSA-N	511.619	3.995	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)Cc1nnnn1Cc1ccc(F)cc1)OCO3	20109433	NRXSKYREJZKXFT-UHFFFAOYSA-N	512.545	3.676	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1	100074882	CMQCYPWLAYCXQM-YMFQVDJJSA-N	590.439	3.507	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C3CCN(Cc4ccccc4)CC3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)o1	100277429	CMWUGCJKYCRMEZ-QCENPCRXSA-N	615.710	3.910	0	40	KHAB	
O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cc(I)ccc1I	100318439	VOUZDSXQSFNFLI-UHFFFAOYSA-N	607.255	3.855	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(Cl)cc2)C(=O)CNC(=O)c2ccco2)cc1OC	100413055	KOPDMUQPXSOUBP-CUNXSJBXSA-N	570.042	3.745	0	40	KHAB	
CC(C)(C)NC(=O)[C@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@@H]2[C@H](C(=O)NCc3cccs3)[C@@]3(C)C=C[C@]12O3	100431919	LRCFXTJGRZHGOK-RYVIPUGDSA-N	528.074	3.673	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222709174	AENAYFGHRWNAMW-IBGZPJMESA-N	513.591	3.559	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222782114	JNDJXMIHKXUZQS-HSZRJFAPSA-N	574.486	3.914	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223073668	PSBLHVKJTSBDBJ-IAGOWNOFSA-N	514.475	3.946	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223146655	VUCKFLKDZVSXFR-OAQYLSRUSA-N	516.010	3.718	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223229853	BALWAMGJCMPZGA-QZTJIDSGSA-N	566.518	3.750	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223263809	OEYPFGWVQRMZOS-SFHVURJKSA-N	556.498	3.996	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223422638	ZRHFKIXDOFKFPO-HHHXNRCGSA-N	539.673	3.985	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223750426	BZOSZYFYMXTRTH-MUUNZHRXSA-N	551.709	3.854	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223960024	VMLIDYJIUIDGRL-HSZRJFAPSA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	224379886	NROXRIMWYDQNFL-QHCPKHFHSA-N	505.656	3.833	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224432556	CZTWEWKFDXXXTG-NRFANRHFSA-N	517.692	3.774	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224888564	JUDXDLYMPMKFRY-RUZDIDTESA-N	517.692	3.658	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224897367	MYSITAVWFPMGHV-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	225210096	LQMVQGSKLHRELQ-LJQANCHMSA-N	538.508	3.857	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225226069	QREVTIAQQLQJJC-IAGOWNOFSA-N	589.471	3.528	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225248176	VWHSWTMSTUSAPO-KRWDZBQOSA-N	542.471	3.688	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225556115	IHIXLVJCTIICDU-RUZDIDTESA-N	528.074	3.801	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225666171	VYGVGMLXWUVRQE-KRWDZBQOSA-N	605.926	3.900	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225719262	OJKKSPOUPLPJHX-KRWDZBQOSA-N	542.471	3.544	0	40	KHAB	
COc1cccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccccc3)n2)c1	225752737	MEUHXHAFIURCJI-UHFFFAOYSA-N	508.581	3.648	0	40	KHAB	
Cc1cc(OCC2(CC(=O)N3CCN(C)CC3)CCN(S(=O)(=O)c3c(F)cccc3F)CC2)ccc1Cl	257211148	BXRLTSSAEYKNTI-UHFFFAOYSA-N	556.075	3.941	0	40	KHAB	
O=C(O)c1cnc(N2CCN(CCOc3ccccc3F)CC2)nc1COc1ccc2c(c1)CCCC2	257278381	OCAOCJBJUFRKAQ-UHFFFAOYSA-N	506.578	3.973	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260815522	WBVLPWQPSFQFQU-OAQYLSRUSA-N	515.676	3.554	0	40	KHAB	
CC(C)[C@]1(O)N2CC[C@H](C[C@H](O)CC(=O)O)O[C@]2(c2ccc(F)cc2)[C@@]2(c3ccccc3)O[C@]21C(=O)Nc1ccccc1	299872155	MVZMCOIMLLJPJD-UKJFTCBOSA-N	590.648	3.957	0	40	KHAB	in-vitro
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	408592249	JPLKBACKRALHMI-NRFANRHFSA-N	577.453	3.781	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1	408773664	INXQAGQVALPIMY-UHFFFAOYSA-N	528.074	3.931	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1	409018848	VYHFDJZRGNBHKM-LJTHHDGTSA-N	558.660	3.578	0	40	KHAB	
CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)c1OCC(=O)O	409200364	LAPXYOPSGHFLMO-YVLHZVERSA-N	535.372	3.986	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCc1ccc2c(c1)OCO2	409399837	NMEQLJRNKOGFMD-GRSHGNNSSA-N	520.494	3.866	0	40	KHAB	
COc1cc(CN[C@@H]2CCC[C@H]3N(C)[C@@H](c4ccccc4)C[C@@]3(C)[C@H]2O)ccc1OCCN1CCOCC1	585272131	JAYLYJNGEKCFOO-PUYDCDOVSA-N	523.718	3.861	0	40	KHAB	
CC(=O)N1CCC[C@@H](c2cncc(CCC(=O)N3CCN(CC(C)C)CCCN(C(C)=O)c4ccccc4C3)n2)C1	643561362	HDWFQTQHJUDNGS-HHHXNRCGSA-N	562.759	3.879	0	40	KHAB	
CNC(=O)Cn1cc(-c2ccc3c(c2)[C@H](F)C[C@]32NC(=O)N(CC(=O)N(Cc3ccc(F)cc3)[C@@H](C)C(F)(F)F)C2=O)cn1	1777699017	SWXCHCQCWFXILM-DAXQEMQKSA-N	618.563	3.576	0	40	KHAB	
C[C@@H](C(=O)O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O	959883	KPOUWIJUNZQRPX-REOHCLBHSA-N	534.780	3.806	0	40	KHAB	
CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1	3168340	ZFDGMTYEAXSHTL-UHFFFAOYSA-N	501.611	3.777	0	40	KHAB	
CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)CSc1nnc(N)s1	3332140	XHYPFRGLVZWUCH-UHFFFAOYSA-N	513.022	3.953	0	40	KHAB	
O=C(CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)Nc1cccnc1Cl	3655022	KPSFQBMIWWLOBE-UHFFFAOYSA-N	514.869	3.742	0	40	KHAB	
CC(=O)N[C@H]1CCN(C(=O)C[C@@H]2[C@H](O)CC[C@H]3[C@@]2(C)CC[C@@H](OC(=O)Nc2cccc(C(F)(F)F)c2)[C@@]3(C)CO)C1	4236736	BRUUDPGUZKDACN-MMQFYJDDSA-N	583.648	3.935	0	40	KHAB	biogenic,in-vitro
COc1cc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	6074794	BIAHFOXQOCAOPE-NDEPHWFRSA-N	589.649	3.871	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	6227208	DSXDPPBBBMWODW-AQIZGWBQSA-N	506.624	3.939	0	40	KHAB	
COc1ccccc1N1CCN([C@@H](c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	6282168	CDAXOMQDSVKIGY-NDEPHWFRSA-N	539.615	3.931	0	40	KHAB	
COc1cc(/C=C/C(=O)n2cnnc2SCC(=O)c2ccccc2)ccc1S(=O)(=O)N1CCCCC1	8431026	FROIQWJEBUDJRG-ACCUITESSA-N	526.640	3.790	0	40	KHAB	
Cc1cccc(CCN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c1	12473025	AZXPWUVGMGNVGX-OAQYLSRUSA-N	511.623	3.613	0	40	KHAB	
COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)[C@@H]2COc3ccccc3O2)cc1OC	12541160	BIVSRTCJJSIUPL-MBSDFSHPSA-N	508.552	3.826	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)o1	12703803	YZYURWLEXNBFJG-XUZZJYLKSA-N	527.025	3.703	0	40	KHAB	
Cc1ccccc1CN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1)S(C)(=O)=O	14411453	PMSXLDYNEAWCLH-UHFFFAOYSA-N	507.612	3.686	0	40	KHAB	
C[C@H]1CCc2sc(C(=O)OCC(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc2C1	16050344	YLWMDOSTKKCZFY-SFHVURJKSA-N	512.653	3.716	0	40	KHAB	
CCCCOc1ccc(N2C(=O)C[C@H](N(O)[C@H]3CC(=O)N(c4ccc(OCCCC)cc4)C3=O)C2=O)cc1	18156582	ILABNMQRQHMWEU-ZEQRLZLVSA-N	523.586	3.700	0	40	KHAB	
COC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)c1C	19856378	IUBVQQAFQWHMDP-UHFFFAOYSA-N	512.584	3.941	0	40	KHAB	
Cc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1	19940581	FNPPGTJZDZFUDV-MHZLTWQESA-N	509.589	3.922	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1	22247852	IDPYCOOWHBJCSI-MHZLTWQESA-N	521.683	3.941	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)c1	32970875	HBDASQIUVZHJBP-AREMUKBSSA-N	511.619	3.844	0	40	KHAB	
O=C(Cn1c(=O)n(CCCCC(=O)NC2CCCC2)c(=O)c2ccccc21)Nc1ccc(F)c(Cl)c1	45898906	VYWQXRMDOXRQAH-UHFFFAOYSA-N	514.985	3.824	0	40	KHAB	
CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	59459798	LVVPSGFRIUISSM-UHFFFAOYSA-N	500.573	3.945	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccc(Cl)cc2)cc1	60061091	DFIMVDXBDORQON-UHFFFAOYSA-N	588.067	3.773	0	40	KHAB	
COc1ccc(CCN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccs2)cc1OC	100337545	FBKMIQYTBBJBBR-LYZGTLIUSA-N	563.680	3.618	0	40	KHAB	
O=C(c1ccccc1F)N1CCc2nc3cc([C@H]4CCCN(C(=O)c5ccccc5F)C4)nn3c(O)c2C1	100493012	DYADJSHOFDCBLK-KRWDZBQOSA-N	517.536	3.931	0	40	KHAB	
CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)C[C@@H](NC(N)=O)c3ccc(Br)cc3)C2=O)cc1OC	102808096	XAXNBDOWFNZVMI-KOMLCTQHSA-N	591.484	3.809	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223063414	ZXSCOQDARAGQDT-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223123833	FAIHAYOLHMASFM-RUZDIDTESA-N	528.074	3.737	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223658332	MYHFHOKBKWEFHX-HSZRJFAPSA-N	561.701	3.692	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223936107	MNJNUBNLPJXDKR-INIZCTEOSA-N	514.475	3.875	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	224581087	PLEONGWIFHDZIQ-XMMPIXPASA-N	517.692	3.802	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2ccc(C)cc2)cc1	224716913	HOZFYKSWNDTFEN-UHFFFAOYSA-N	537.682	3.738	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	224955620	APKUBBJTTHPRNE-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225030054	BJKYUWTUIYFNLM-RTBURBONSA-N	585.508	3.698	0	40	KHAB	
CCCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)s1	225126252	VBKJJZSLZDBFFX-LJQANCHMSA-N	520.658	3.952	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225240066	HVXXQXMEFXJGDI-VQTJNVASSA-N	513.635	3.931	0	40	KHAB	
COc1ccc(C(=O)N2CCS/C2=C/c2csc(-c3cccnc3)n2)cc1S(=O)(=O)N(C)C	225260349	SQLMHADNCHNLSR-UDWIEESQSA-N	502.643	3.652	0	40	KHAB	
CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-n2cnnc2)c1C	225544169	FQROCYUVDLZVBX-UIOOFZCWSA-N	514.659	3.967	0	40	KHAB	
COc1cccc(-c2noc(CNC(=O)/C(=C/c3cccs3)NC(=O)c3ccc(OC)c(OC)c3)n2)c1	225547144	FTCNYAHAELSZRQ-ZHZULCJRSA-N	520.567	3.911	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	225586687	KXHXFISPWXQRGL-IBGZPJMESA-N	505.656	3.831	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225605184	GDOWGOOEFGRVHE-VWLOTQADSA-N	558.100	3.809	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225623172	KOEYYHCBDAZHLM-WZONZLPQSA-N	524.083	3.837	0	40	KHAB	
O=C(CCc1nc(-c2ccc(I)cc2)no1)N1CCN(c2ccc(F)cc2)CC1	225839721	MXOQBZDHOYALJH-UHFFFAOYSA-N	506.319	3.762	0	40	KHAB	
COc1cccc(N(CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)S(=O)(=O)c2cc(C)ccc2OC)c1	226074531	LIHODDWDVPRNEY-UHFFFAOYSA-N	548.621	3.905	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	260747847	PAGRWNLPVTVGDD-GOSISDBHSA-N	542.073	3.976	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260861136	BMDQVUQBZVLILV-GOSISDBHSA-N	543.608	3.670	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	260892123	CZEJYJOJLHBFNO-VXKWHMMOSA-N	517.692	3.882	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)c1	408549338	XPFITHBQEUXMPI-UHFFFAOYSA-N	529.640	3.712	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1	408630643	WEWWBBLSJIGOKB-UHFFFAOYSA-N	516.019	3.940	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408913848	UNJNBBNVVNVCHB-KEWOFRHOSA-N	547.427	3.561	0	40	KHAB	
CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3c(C)n(C)c4ccccc34)c(=O)n21	408963659	IIDTXIFZJHOIQI-CSJROMOCSA-N	575.687	3.632	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccc(Cl)cc1	409095630	ILVXVFZBTSKHPF-QFVBLGFASA-N	526.058	3.774	0	40	KHAB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(OCC(=O)OC)c(OC)c3)C2=O)cc1	409107434	PRTXCODCBINXGX-YBFXNURJSA-N	534.974	3.974	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1cc(Br)ccc1OC	409121665	VLWIMJGKZJCWLH-NHFXJNLRSA-N	633.318	3.654	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)N5CCCC5)c(OCC)c4)c(=O)n32)cc1	409163972	ANGHQXZYODZENE-POKSHJSXSA-N	633.767	3.985	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OC	409272241	MWBFXZIZRFZLLB-WQRHYEAKSA-N	510.996	3.585	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)ccc1OCC(=O)OC	409272974	ORQBIJATKLWIFY-RQZCQDPDSA-N	524.473	3.729	0	40	KHAB	
Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C1=O	409374823	ADMKBVPYHXNEFF-BKUYFWCQSA-N	588.480	3.979	0	40	KHAB	
COc1cc(CN2CCOC[C@](COc3cccc(Cl)c3)(OC)C2)ccc1OCCn1cccn1	585274233	XUKAIYKLSVCYIE-AREMUKBSSA-N	502.011	3.921	0	40	KHAB	
CCOc1ccc2nc(NC(=O)CN3CCO[C@]4(CCCCc5ccccc5OCCNC4=O)C3)sc2c1	643554242	DLLHFFGQYYLDLP-MUUNZHRXSA-N	538.670	3.626	0	40	KHAB	
Cc1cccc(C)c1NC(=O)CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3	2037879352	QMIDPDSWJKXNSR-ZGIBFIJWSA-N	572.750	3.923	0	40	KHAB	
COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)NCCc3ccc(OC)c(OC)c3)cc2c1	880102	ZGOAMUVRFASUTM-JOCHJYFZSA-N	511.644	3.652	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(Cc2cccs2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1	1373661	OYXRLBOTOPHRJI-UHFFFAOYSA-N	532.626	3.853	0	40	KHAB	
CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)c2C(N)=O)C1	3007191	IYSSTBYXWKAVNC-UHFFFAOYSA-N	518.705	3.819	0	40	KHAB	
O=C(NC(=S)Nc1ccc(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccco3)cc2)cc1)c1ccco1	3225771	HQEIWHYUOADJLI-UHFFFAOYSA-N	554.631	3.959	0	40	KHAB	
CSc1cccc(NC(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC(=O)N4CCC[C@H]4CO)[C@H](O)CC[C@@H]3[C@]2(C)CO)c1	4236782	GCDCRQVPRUCYRW-ZYQGZJQBSA-N	534.719	3.885	0	40	KHAB	biogenic,in-vitro
CCOc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1	6601410	OEMYQKUSKLCOOP-QHCPKHFHSA-N	539.658	3.782	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(OC)cc3Br)c(=O)n2[C@H]1c1ccccc1OC	8438580	HGATVBOBFRRMAR-JGTYQCAFSA-N	587.492	3.977	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1N	12702384	FUOHLMKWKTVTLZ-LJQANCHMSA-N	501.996	3.513	0	40	KHAB	
COc1ccc(CNC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1OC	30864493	FZWWDFIMGMEDNN-UHFFFAOYSA-N	501.580	3.586	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	60016590	OIYQDKWAISAEPH-UHFFFAOYSA-N	561.657	3.761	0	40	KHAB	
O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1	97982884	XSWPLZGPKPUXIT-UHFFFAOYSA-N	554.021	3.553	0	40	KHAB	
COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1SCC(=O)N1CCc2ccccc21	97985074	QVQHMTZITUNLBL-UHFFFAOYSA-N	632.768	3.672	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	100684093	CFWVGFIJSZFCAP-MFCBUNOESA-N	580.659	3.530	0	40	KHAB	
Cc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)Nc3cccc(OC(F)(F)F)c3)CC2)c1C	102920722	NOQFLOXBQUBQCU-UHFFFAOYSA-N	537.564	3.699	0	40	KHAB	
COc1ccc(C(=O)O[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)c(OC)c1OC	195999028	SWRQVXPFQLCEFM-UHFFFAOYSA-M	561.222	3.536	0	40	KHAB	
COc1c(I)cc(I)cc1/C=C1/SC(=O)N(CC(=O)OC(C)C)C1=O	205703629	VVYWFNMLLJAQIQ-LFYBBSHMSA-N	587.173	3.892	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1	222402249	FFCKTIHJJYMOAK-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222642989	RJSUHGZXDUUBOH-KRWDZBQOSA-N	524.481	3.547	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222648941	ITVMWQSTYFJHBX-RUZDIDTESA-N	513.635	3.931	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223078096	QZGSFYPHTLDKDR-QGZVFWFLSA-N	542.471	3.688	0	40	KHAB	
CN(Cc1nc(-c2ccccc2Cl)no1)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1	223686590	OYLSTEBYZXPPLG-UHFFFAOYSA-N	525.399	3.968	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223926893	NWCOLIMSMBNAOE-LJQANCHMSA-N	568.534	3.947	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224129880	FHUKRCOSTIUIEA-QHCPKHFHSA-N	536.094	3.981	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1C	224257665	MWQGARDNKKNKOR-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224345911	MBJYHGYAGFUDIO-JOCHJYFZSA-N	536.094	3.981	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O	224594850	ZVFUAIYFLIWBAD-VWLOTQADSA-N	505.615	3.938	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCCC3)c2)c2ccccc2)cc1OC	224605130	MOJJPRKMUWOJIS-UHFFFAOYSA-N	523.655	3.811	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	224982296	NVAOUHQXJJYGKC-QFIPXVFZSA-N	583.707	3.851	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225242661	KCLORWRDPADXAD-SFHVURJKSA-N	584.533	3.566	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	225358286	XUPLTJYWWGVUFY-NHCUHLMSSA-N	517.692	3.917	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC)c2ccc(F)cc2)cc1	225429505	NCQDYKRBKZCCDM-IBGZPJMESA-N	545.608	3.722	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225562417	HNWLXJLEOOBPDK-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
C[C@@H]1O[C@H](O[C@@H]2CO[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O	248340663	VGUPGGKBLLIMNO-KKASTXHVSA-N	750.967	3.521	0	40	KHAB	biogenic
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(C)cc2)cc1	260853936	CHSLGTQLGDZPBQ-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cc1	408592868	MEJUNPXMKZOILY-LJQANCHMSA-N	525.593	3.854	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1	408594295	PPRJRFXQJJMUFB-ZDUSSCGKSA-N	531.414	3.837	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	408617288	CJIVEXGVXRECOO-HXUWFJFHSA-N	528.074	3.949	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1	408659857	SWOPWGJJUPNFBB-OAQYLSRUSA-N	524.570	3.744	0	40	KHAB	
COC(=O)c1ccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408686711	SQWZLQHWFRYKLB-AUZHQEEXSA-N	566.610	3.872	0	40	KHAB	
Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Br)c(C)c4)cc3C2=O)s1	408688345	QPHQERXLNIIUJD-UHFFFAOYSA-N	515.345	3.514	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)S(C)(=O)=O)c(OC)c1	408925287	LXNVCRVKMBRAQS-UHFFFAOYSA-N	554.046	3.563	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc3c(c1)OCO3)C(C(=O)OCC)=C(c1ccccc1)N=2	408927281	PARKYKZCZVBBTA-KDNBERQASA-N	612.660	3.606	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OS(=O)(=O)c1ccccc1	409196458	VZSVLFVSJFGEEF-NDENLUEZSA-N	505.570	3.698	0	40	KHAB	
O=S1(=O)CC[C@@H](N(Cc2ccccc2)S(=O)(=O)c2cc(Br)ccc2Br)C1	575420330	AULROJFKMGPSSH-OAHLLOKOSA-N	523.268	3.590	0	40	KHAB	
O=C(Cn1ncc2ccccc2c1=O)N1CCC2(CCCCc3ccccc3OC[C@@H]3CCCN3C2=O)CC1	643557595	QUNZFWXJSGGFTF-VWLOTQADSA-N	528.653	3.802	0	40	KHAB	
CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)CCn2nc(C)nc2C)Cc2cc(F)c(F)cc21	643581197	CVDRKJUNPMGVTL-UHFFFAOYSA-N	504.626	3.839	0	40	KHAB	
CCOc1ccc(NC(=O)CN2CC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)cc1	1615128804	VXTGZTOQEMCGPK-NSGJQZOKSA-N	588.749	3.705	0	40	KHAB	
Cc1cc(C)n(-c2ccc(C(=O)N3CCC4(CCCCNC(=O)c5ccccc5OC[C@@H](C)NC4=O)CC3)cn2)n1	2037895390	VPBRWHJZSLVOLR-JOCHJYFZSA-N	558.683	3.604	0	40	KHAB	
COc1cc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc43)c(=O)[nH]c2cc1OC	912450	UGGNTWGZWJFRSC-AREMUKBSSA-N	512.545	3.871	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074926	VNEVDKQRRMKDFI-QHCPKHFHSA-N	508.529	3.896	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccc(C)o2)cc1	12478587	XSCOGCUOFCEDOQ-HSZRJFAPSA-N	506.563	3.841	0	40	KHAB	
COc1ccc(CCNC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)cc1	12622297	CQZINDOLOMPBCW-SANMLTNESA-N	517.557	3.559	0	40	KHAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc(-c3ccc(OC)cc3)cs2)CC1	12800734	COLXXTXKHJATKQ-UHFFFAOYSA-N	515.613	3.645	0	40	KHAB	
Cc1ccc(NC(=O)CSc2nnc(Cc3ccc(C(C)(C)C)cc3)c(O)n2)cc1S(=O)(=O)N(C)C	13022303	ZDBHSDDPBPXNAP-UHFFFAOYSA-N	529.688	3.755	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)sc(-c2ccccc2)c1C	97981489	MGLZWVUFLIEQOL-UHFFFAOYSA-N	533.697	3.907	0	40	KHAB	
CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2NC(=O)Cc2ccc(OC)cc2)cc1	98005934	JMEGZILHPOXBSB-DEOSSOPVSA-N	532.622	3.699	0	40	KHAB	
CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C[C@@H]1CCCO1	100370912	RETGPZFQOQDLKM-UPVQGACJSA-N	536.608	3.852	0	40	KHAB	
O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1	101091411	BMCKFOUFCLGLHJ-QSNWEANLSA-N	520.305	3.899	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccc(Br)c2)cc1	108881954	BAZSTZRIGFPPTO-UHFFFAOYSA-N	608.536	3.612	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	223376479	DFTNFGBLLZGYOT-VWLOTQADSA-N	523.655	3.752	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223434145	UKXPGWRUUDNDCY-FQEVSTJZSA-N	549.999	3.687	0	40	KHAB	
Cc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	223813515	OBLLICGIZVLVJV-QFIPXVFZSA-N	557.713	3.789	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O	224300869	NBDMQYMERSQDCL-SANMLTNESA-N	525.646	3.758	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224891594	JKAYHDVYMWGHGV-XMMPIXPASA-N	517.692	3.658	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1	225196859	VAIGZNRMEXGURP-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225506210	DWZBPDZOPWEBNS-IBGZPJMESA-N	538.508	3.774	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225654553	RTRFFNYNNBXOOL-HHHXNRCGSA-N	577.703	3.786	0	40	KHAB	
CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCCc3ccc(OC)c(OC)c3)ccc21	225694703	VPFUAUVWDRVVSH-UHFFFAOYSA-N	541.651	3.873	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccc(Oc4ccccc4)c3)c3sc(=O)[nH]c3S[C@@H]12	245225884	XYOJDILCFFZOTH-SFUHOGEXSA-N	534.615	3.787	0	40	KHAB	
CCN1CCN(CC(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCc4ccccc4C3)CC2)CC1	257260336	LCJZXHJRRDMEMX-UHFFFAOYSA-N	553.147	3.940	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	260854924	GEBPGHRWPSKULZ-MUUNZHRXSA-N	581.735	3.943	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc4c(c3)sc(=O)n4C)Oc3ccc(Cl)cc32)cc1	260903960	YUAUKVAGYIPTOS-OAQYLSRUSA-N	546.026	3.857	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	260938616	YYZGYGIHNPYALG-SFTDATJTSA-N	503.665	3.573	0	40	KHAB	
Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	408588530	DAXMLEWSUMZWSY-UHFFFAOYSA-N	513.582	3.676	0	40	KHAB	
CCOc1ccc(NC(=O)c2cc3cccc(OC)c3n2NC(=O)C(=O)Nc2ccc3c(c2)OCO3)cc1	408610967	VGOGGTSUWPGBOJ-UHFFFAOYSA-N	516.510	3.738	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4OC)CC3)c(Cl)c2)cc1	408636531	RTIKZHRWZOJUEN-UHFFFAOYSA-N	546.045	3.886	0	40	KHAB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1	408681768	SMKAVYLZDRGRKK-UHFFFAOYSA-N	519.670	3.897	0	40	KHAB	
COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)cc1OC	408700692	KILZKUBWIQXSLE-UHFFFAOYSA-N	504.649	3.595	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1ccccc1OCC	408739563	XRAVGDRMPDQVPR-CVGPFBNFSA-N	557.466	3.968	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC)c(=O)n2[C@@H]1c1ccccc1Cl	408825165	ALVQNKWMZCBXPI-FBHQFGEZSA-N	513.015	3.859	0	40	KHAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1I	408937537	QZLNLXNOGIQUSS-XKKBFUJGSA-N	634.492	3.819	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl	409028511	OIOYUYKFPYPJEZ-UHFFFAOYSA-N	572.083	3.925	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3OC)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409087098	GGUHOZUFJHLWKJ-HKXGNNSISA-N	647.544	3.994	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)N1CCN(Cc2ccccc2)CC1	409253703	GMAQLQYQHUZLTF-UHFFFAOYSA-N	514.047	3.542	0	40	KHAB	
O=C(c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2)N1CCC[C@@H]1CO	643579882	GZXLFHZTHYJTLG-MUUNZHRXSA-N	501.627	3.681	0	40	KHAB	
O=C(CN1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3)Nc1ccccc1OC(F)F	1615129679	WKTOUHZLBRWPAY-CMTIAEDTSA-N	610.702	3.908	0	40	KHAB	
CCCSc1nc2cc(Br)ccc2c(=O)n1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1	1889252069	OHQNJWWPMGMDFE-MRXNPFEDSA-N	515.433	3.780	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)c(OC)c1	637051	YCPTWMQUIQCQCS-AQIZGWBQSA-N	522.623	3.523	0	40	KHAB	
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(OC)c(OCC)c(Br)c1Br	689012	LQCQNICMRDYGMY-AWEZNQCLSA-N	508.232	3.975	0	40	KHAB	
CCC(C)(C)n1nnnc1CN(CCc1ccc(OC)c(OC)c1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1373752	NGSFPLHYAPNQPI-UHFFFAOYSA-N	548.644	3.693	0	40	KHAB	
COc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1OC	6136437	AGVUCMBWZLFHRK-SANMLTNESA-N	533.608	3.698	0	40	KHAB	
CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(OC)cc1OC	6501078	WAQIMYDDDSWODL-NRFANRHFSA-N	510.595	3.519	0	40	KHAB	
Fc1ccc(N2CCN(C[C@H]3CN4CC[C@H]3C[C@@H]4CNC(=S)Nc3ccc(-n4cccn4)cc3)CC2)cc1	8635656	CGXFZCUYYOYLKC-UXWDXCIHSA-N	533.721	3.830	0	40	KHAB	biogenic,in-vitro
CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3ccc(OC)cc3OC)scc12	9381670	NCENFWYAUGWAMO-UHFFFAOYSA-N	509.540	3.902	0	40	KHAB	
O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)NCc1ccc2c(c1)OCO2	9831461	MRAAEZXAQIDMDG-UHFFFAOYSA-N	515.957	3.724	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cccc(NS(C)(=O)=O)c2C)cc1OC	10315146	DUYDIIJEPMHRMP-UHFFFAOYSA-N	511.600	3.609	0	40	KHAB	
Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1	13500660	ITVXSOCELMHKAW-MUUNZHRXSA-N	529.689	3.793	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1cccc2c1CCCC2	20097780	MOQCUKDHGFYDOW-ZQPBCWQSSA-N	527.662	3.872	0	40	KHAB	
COc1ccc(NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2)S(C)(=O)=O)c(OC)c1	22253519	WPPXGYUKIMOLAE-UHFFFAOYSA-N	500.573	3.940	0	40	KHAB	
Cc1nc2sc([C@@H](c3ccc(Br)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1	23157070	WTYNQLSGIZGLED-QGZVFWFLSA-N	502.394	3.708	0	40	KHAB	
CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC	34806969	AKMCCTNTIDRWFU-UHFFFAOYSA-N	504.012	3.672	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3-n3ccnc3C)cc2)cc1OC	38771448	YLLDRIDHLISXDG-UHFFFAOYSA-N	520.611	3.953	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	60016522	XBWXUADJFBHRKI-UHFFFAOYSA-N	603.719	3.639	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1	60017904	WXQSIDLQOCEAHB-UHFFFAOYSA-N	545.683	3.909	0	40	KHAB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](CS)CC(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	70680356	OHPFWUCPFOYCAG-NTUGNETBSA-N	601.810	3.716	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](CC(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712195	HOQIEASJIWGZLJ-DXHIYDNGSA-N	547.615	3.725	0	40	KHAB	biogenic
COc1ccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)N[C@H]3CCCC[C@H]3C)cc2)cc1	100407842	DLYFREIJEXJINX-IBVKSMDESA-N	575.709	3.975	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)CNC(=O)c2cccs2)cc1OC	100414394	SXYVEIHVFAHFNB-AMGIVPHBSA-N	569.655	3.700	0	40	KHAB	
Cc1ccc(C(=O)N/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1	100737466	WCABXMDYVIKCEM-ZKFYFQMZSA-N	546.674	3.983	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	105498030	FRMXXUWCBNLUPQ-JUTHHCEFSA-N	557.466	3.886	0	40	KHAB	
O=C(COc1ccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1)N1CCOCC1	215230212	BYLIVGZINZFXSG-ZVBGSRNCSA-N	516.959	3.543	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)S(=O)(=O)N(C)C)c1	222698913	OYDBKCSRLXCADH-QFIPXVFZSA-N	516.708	3.557	0	40	KHAB	
C[C@@H](C(=O)NCc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222734285	KJDNCRMQNNNYGA-QFIPXVFZSA-N	519.667	3.794	0	40	KHAB	
C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222785078	JBFOZAVZJVSIBO-FQEVSTJZSA-N	572.083	3.564	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1	222876989	YDMRDQMZWVQUOI-QHCPKHFHSA-N	507.656	3.705	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	222961403	FJEIKQNWDOMSKE-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(OC)cc2)C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1	222964744	ZZAFPPSISBJAEL-QFIPXVFZSA-N	579.719	3.811	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	223441749	YDWNYWIJOXHRMS-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	223754698	UUSGJEYXHRTDES-GOSISDBHSA-N	508.084	3.957	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	223969192	JPWDDDWFJYXZMO-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224309603	VWPPQGGAOMJOOM-SANMLTNESA-N	555.672	3.767	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224606113	ATMFEHHAOQOXDG-HSZRJFAPSA-N	508.084	3.994	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC1CCCCC1	224694749	WTLDTWSALQBBST-NRFANRHFSA-N	532.682	3.613	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc4c(c3)sc(=O)n4C)Oc3ccc(C)cc32)cc1	225054813	OPXNEQZKHGKFHC-QFIPXVFZSA-N	509.609	3.812	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	225060390	HFBGGJNYRPYHGT-OAQYLSRUSA-N	501.693	3.736	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225224202	SEKUWUHGKJSOHJ-IAGOWNOFSA-N	542.471	3.686	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225278818	HAQKPFGGTHXUHF-QHCPKHFHSA-N	527.609	3.984	0	40	KHAB	
O=c1sc2cc(S(=O)(=O)NC[C@H]3COc4ccccc4O3)ccc2n1Cc1ccccc1Cl	225285012	AUCZAFANDVJWBO-INIZCTEOSA-N	503.001	3.883	0	40	KHAB	
S=C(NC[C@@H]1CCCO1)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2Cc3ccccc3C2)n1	225908896	GYEZUMRGOTTYSR-DEOSSOPVSA-N	515.687	3.789	0	40	KHAB	
O=C1NC[C@H]2O[C@H](CCOc3cc(-c4ccccc4)ccc3C(=O)N3CCN(C4CCC(F)(F)CC4)C[C@@H]13)CC[C@@H]2O	253399538	JQUKLBQZRXNARU-KEQINOFFSA-N	583.676	3.865	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)C1	260753539	ZMNAXJJTEJZHIF-IBGZPJMESA-N	520.051	3.553	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260772637	HIKIAEXIZCMXCG-LJQANCHMSA-N	521.630	3.905	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC(C)C)c1ccc2c(c1)OCO2	260857355	GZPLTCPTWMTOPZ-AREMUKBSSA-N	583.682	3.875	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	261004420	SGCQHIFFKVJKJD-VXKWHMMOSA-N	517.692	3.882	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	261007615	GEMOFNWCQDTUCH-ROUUACIJSA-N	522.067	3.641	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1	408609411	NHACHTUZDLCUMW-UHFFFAOYSA-N	524.595	3.706	0	40	KHAB	
COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)c1	408669546	WLLDGSPWSDQLTO-LBPRGKRZSA-N	511.756	3.655	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	408728435	MHCKSBWAGRFPQZ-BUDOKORBSA-N	655.308	3.880	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2)c2ccccc2OC)cc1	409023376	SQEACRHWENERNV-UHFFFAOYSA-N	500.642	3.949	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1	409175526	ZWVJPNOQYLYXIH-NDEPHWFRSA-N	551.690	3.777	0	40	KHAB	
CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	409179314	RDVFIIVBXORDMX-GOSISDBHSA-N	541.601	3.959	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCC(=O)Nc1ccccc1	409399812	MXDPEKRVZDRRDC-MOSHPQCFSA-N	519.510	3.575	0	40	KHAB	
Cc1ccc(C(C)C)c(OCCNC(=O)[C@@H]2CCC(=O)N[C@H](Cc3ccccc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)c1	643580856	WUYSLCFJTLNNDA-XZWHSSHBSA-N	628.770	3.771	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCCC3)c3cccs3)n2)cc1	888490	APGBSVDWXLTOIC-DHLKQENFSA-N	538.674	3.608	0	40	KHAB	
CCn1cc(C(=O)NCc2ccccc2F)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21	2274735	LMVPAOLOQSAAHE-UHFFFAOYSA-N	520.536	3.785	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	2279534	IFHZAQFFGKULHX-XGHXRCDJSA-N	503.805	3.824	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2cc(OC)ccc2OC)cc1	6600948	PEHHBSXEJJIELT-DEOSSOPVSA-N	567.668	3.687	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)C2CCCCC2)cc1	6601642	SFBCFTZAPHAWBL-JOCHJYFZSA-N	515.680	3.901	0	40	KHAB	
COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccc(F)cc4)cc3)CC2)c1	8903488	IJSYEFWNYFOAJS-UHFFFAOYSA-N	522.602	3.932	0	40	KHAB	
COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccc(F)cc2)cc1	9934292	MZUZBNSJIRMTJQ-QHCPKHFHSA-N	505.502	3.987	0	40	KHAB	
CCOc1ccc(CCNS(=O)(=O)c2ccc3oc4cc(-n5cnnn5)ccc4c3c2)cc1OCC	12412207	GTKBUABZCIHNAX-UHFFFAOYSA-N	507.572	3.880	0	40	KHAB	
NS(=O)(=O)c1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)c1	12539456	UMKMXQUKAAZGON-UHFFFAOYSA-N	518.686	3.830	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cccc(NC(=S)NCCc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C	12549015	ZBZSULCZOAYIJO-UHFFFAOYSA-N	521.668	3.814	0	40	KHAB	
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccccc1	12635242	XFBUOWMABYUYJH-UHFFFAOYSA-N	533.716	3.501	0	40	KHAB	
COCCn1nnnc1[C@@H](C(C)C)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O	13498688	MFQHBYDOEADTGR-RUZDIDTESA-N	506.607	3.578	0	40	KHAB	
COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)o2)c1	17244943	JDZYURBKWLPECS-IYBDPMFKSA-N	500.577	3.673	0	40	KHAB	
O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)N1CCOCC1	19855946	XHLDMPAEUMUDTQ-UHFFFAOYSA-N	514.003	3.646	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N[C@@H](NC(=O)c3ccccc3)C(=O)c3ccccc3)cc2)n1	26967075	CQGUKDUQZUMNNL-VWLOTQADSA-N	515.595	3.945	0	40	KHAB	
CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1	57641277	BKQPQTZTWDVEEG-JTHBVZDNSA-N	508.623	3.923	0	40	KHAB	
O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12	70686988	OBRSQMGKGLVSLE-QYOOZWMWSA-N	508.486	3.542	0	40	KHAB	biogenic
CC(=O)N1CCC(N2C[C@@H]3C[C@H]2C(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ccccc2O3)CC1	96111962	PDJRESRVOJVCTM-GMAHTHKFSA-N	503.521	3.965	0	40	KHAB	biogenic,in-vitro
Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)s2)c(C)c1	97961331	LEONWNLJEFDHPD-UHFFFAOYSA-N	531.685	3.923	0	40	KHAB	
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3c(F)cc(Br)cc3F)cc2)s1	101362169	QVLSLPZDEQFOFM-UHFFFAOYSA-N	533.376	3.960	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)cc1	101392325	VMSNXNXFRGHQLI-XTQYNZLPSA-N	547.615	3.911	0	40	KHAB	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@H]2[C@@H]2CCCN21	107177375	URJKLHVZISVBLJ-ORQYLMBXSA-N	500.780	3.842	0	40	KHAB	
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	197825145	OTVBCSYPTHYHIF-LJAQVGFWSA-N	668.819	3.807	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1	216128324	CZWUAIQXZPFMOP-UHFFFAOYSA-N	556.106	3.950	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	222512160	DYXJWQTYDVAEES-VWLOTQADSA-N	546.064	3.940	0	40	KHAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c2ccccc2O1	222628716	WONRCWLZWFFHRN-MUUNZHRXSA-N	563.676	3.787	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@@H](C)C(=O)NCCc2ccccc2)cc1	222964796	JMGKHPUDMVSTFW-QHCPKHFHSA-N	563.720	3.845	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223083017	AKGGYOZNULIEDV-IBGZPJMESA-N	500.448	3.621	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	223422630	ISIMRDBRRIJJIP-MHZLTWQESA-N	553.681	3.843	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	223509163	SRPDAZKEJDYXRS-JOCHJYFZSA-N	517.692	3.883	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224116710	LCJBAZKZAACREN-RUZDIDTESA-N	569.655	3.736	0	40	KHAB	
COc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1	224207682	YSKUPGNIQYRMMD-KRWDZBQOSA-N	501.432	3.739	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccc(C)cc2)cc1Br	224292286	NLDPKCPJLAFDOH-UHFFFAOYSA-N	666.616	3.941	0	40	KHAB	
CCOc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccccc1	224360707	MFGYHOIOUQLZAD-UHFFFAOYSA-N	601.747	3.650	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccc(Cl)c(Cl)c1	224582608	YFPSTLSUODMOSA-UHFFFAOYSA-N	514.475	3.688	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224680276	RCUXQPJYVBOLAF-OAQYLSRUSA-N	512.047	3.825	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224757040	GJRQYVMYRWGWSH-SFHVURJKSA-N	576.513	3.850	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	224829919	PPSKFDWIWSKVTJ-NDEPHWFRSA-N	581.735	3.943	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224968804	RGOQUYVCFLCWSO-RUZDIDTESA-N	501.693	3.709	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225558460	LYWMHIZTWFYOGG-VWLOTQADSA-N	558.100	3.809	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225623569	LBDFGYZYTONSHK-DYESRHJHSA-N	512.047	3.967	0	40	KHAB	
Cc1cccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	225690589	BRGNMJKBMRETLZ-NRFANRHFSA-N	505.656	3.870	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc(OC)cc5)CC4)cc32)cc1	226074821	DSAUSMHOICWTHQ-UHFFFAOYSA-N	549.649	3.946	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260906889	FJJYLXUBDHANCI-RTWAWAEBSA-N	531.675	3.602	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1	260943523	PFQDTVCZJAZNOG-MUUNZHRXSA-N	593.746	3.945	0	40	KHAB	
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O	306122910	IQCKJUKAQJINMK-IOUIBGKWSA-N	618.577	3.615	0	40	KHAB	
COc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)cc2)C1	408573502	BONVOLQPZXNOSW-JOCHJYFZSA-N	501.583	3.999	0	40	KHAB	
Cc1cccc(COc2c(I)cc(/C=C3/NC(=O)N(CC(=O)O)C3=O)cc2I)c1	408593453	PPODHBGFVDAQBZ-LZYBPNLTSA-N	618.165	3.761	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1cccc(Cl)c1Cl	408664272	ZEQUEHFGWBWHOT-LLVKDONJSA-N	519.168	3.975	0	40	KHAB	
C[C@H](C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704398	MXUANEQLDZELAF-JOCHJYFZSA-N	535.666	3.546	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccccc1	408826445	GNXRMDDBPQGNSS-YPKVGQCMSA-N	510.571	3.634	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3OC)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409042636	XGCPTBHRXHEPHK-WCDDXEHASA-N	675.554	3.529	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c2=O)=N1	409171751	GMZVBQXFFSFXPR-YOWYGEOISA-N	617.768	3.940	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O	409246644	KBWJTGBELUDICT-OEAKJJBVSA-N	541.539	3.959	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc(Cl)cc(Cl)c1	409314124	RIHSUMWQXIAKRS-UHFFFAOYSA-N	534.487	3.963	0	40	KHAB	
COc1ccc(OC)c(NC(=O)[C@@H](OC(=O)c2cccc(C)c2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1	409385199	IBEOZXGHWJIIPD-BJKOFHAPSA-N	521.522	3.795	0	40	KHAB	
CN1CCO[C@](Cc2ccc(F)cc2)(C(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)C1	643559618	SWNJQBODAZKDLX-YTTGMZPUSA-N	551.703	3.990	0	40	KHAB	
CCOC(=O)C1=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1ccc(C(C)C)cc1	2274886	DUDIVQPBQCCXPC-HDMRQQGGSA-N	546.689	3.797	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cc(C)ccc4C)CC3)cc2c1	6134150	IERQTCMRQZGBAQ-RBJSKKJNSA-N	543.672	3.621	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1	6177003	FXUPHASIPQXOJV-UHFFFAOYSA-N	500.020	3.893	0	40	KHAB	
CCN(CC)CCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC(C)(C)C)c1ccc(F)cc1	6511198	AYCMGGQZBZGDFG-DEOSSOPVSA-N	527.645	3.597	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C(=O)NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)C2CCCCC2)cc1	9354666	ZBGYLTCLISXGEY-UHFFFAOYSA-N	514.025	3.780	0	40	KHAB	
Cc1onc(-c2ccccc2Cl)c1C(=O)NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21	12071626	YNSIEEDBXPDXKO-UHFFFAOYSA-N	506.925	3.827	0	40	KHAB	
O=C(CCCC(=O)OCCCc1ccccc1)NC(=S)Nc1ccccc1C(=O)NC[C@@H]1CCCO1	12137366	JESSXYUQSWDMOT-NRFANRHFSA-N	511.644	3.755	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21	13023450	YHJFLOODNFFWPZ-AREMUKBSSA-N	500.603	3.910	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccccc1OC)Cc1cc2cc(C)ccc2[nH]c1=O	13495382	UZBKOQCIPZSYEL-HSZRJFAPSA-N	504.591	3.548	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(C)cc3)S(C)(=O)=O)cc2)cc1	14153342	SBDHTGDBTGTKSU-SFHVURJKSA-N	517.629	3.598	0	40	KHAB	
COc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(c4ccc(O)cc4)CC3)c(=O)[nH]c2c1	20080267	JBIWWLOPLMXVRJ-SANMLTNESA-N	515.618	3.646	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N(Cc1ccc(F)cc1)Cc1ccco1	20083059	LLTDZLQWRXZHFU-RUZDIDTESA-N	502.550	3.993	0	40	KHAB	
COc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2cc1OC	22867577	QYOHVMOFCHCVIE-MUUNZHRXSA-N	543.672	3.944	0	40	KHAB	
C[C@@H](O)[C@H](NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C1=O)C(=O)O	70705763	ZWCZZKQDONHMCA-LMHTZFBSSA-N	573.005	3.868	0	40	KHAB	biogenic
CCOC(=O)c1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(Br)c(C)c2)c1C	71327051	XBAOPMPLLTYONF-UHFFFAOYSA-N	500.353	3.725	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)cc1	100277551	LGEBHUCTNZRCFT-HOFKKMOUSA-N	579.057	3.969	0	40	KHAB	
CCN(CC)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	101175077	SPXIXMYOIAPHLD-ZKZQFFTLSA-N	541.695	3.621	0	40	KHAB	
CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CCNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1	101429448	NXWJKZOSFGHZTM-DEOSSOPVSA-N	549.624	3.597	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@H]3C2=O)cc1	101592566	RSXWDBTWPRRKSO-XDZDDBEASA-N	548.599	3.878	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	103512029	QZRRGANWCNOZGB-RZYZHNGTSA-N	607.468	3.586	0	40	KHAB	
CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21	136419930	XQLGBXCTOOARCT-MHZLTWQESA-N	557.647	3.711	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(N4CCCC4=O)c3)cc2)cc1	139698927	UCIWNDHBIHGBRO-UHFFFAOYSA-N	545.639	3.822	0	40	KHAB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1OC	214458041	CKCUKJAIEVEKIS-GIJQJNRQSA-N	535.372	3.685	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1	222447577	BVLCRXOTJMBGJL-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N(C)Cc1nc(-c2ccccc2C)no1	222636724	GYTDLXXMNNSZDB-UHFFFAOYSA-N	512.632	3.819	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222767348	XZQZGRMPFXYDDG-QFIPXVFZSA-N	560.459	3.524	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1	222783562	UDGPJVYPJHMKBS-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1	222946752	GOMYEDLHQSLOBQ-QHCPKHFHSA-N	611.761	3.719	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223087677	XLYOHWAVSHOTBO-NRFANRHFSA-N	517.692	3.882	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	223179064	USWCQSPLLINSTR-QFIPXVFZSA-N	508.084	3.957	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223179656	JTEZGDMGGYMPTI-ZWKOTPCHSA-N	582.517	3.666	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223343989	HWXKDLQFALKHSC-XMMPIXPASA-N	572.083	3.611	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223851234	SSZRPFAQZGHTIK-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223974012	BUMVVQXIYRZZKS-XMMPIXPASA-N	561.701	3.694	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224056567	LOFCULCQBGDHJT-SFHVURJKSA-N	566.518	3.700	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224653244	BGLZKEVMUCXUAM-QFIPXVFZSA-N	551.665	3.597	0	40	KHAB	
CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1CN(C)S(=O)(=O)c1ccccc1	224816351	RPKKRVPGXXELSV-UHFFFAOYSA-N	507.656	3.864	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224972610	ASTKLMMIKONYKV-SANMLTNESA-N	583.682	3.528	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1	225154762	KJEBTLSDOODLLD-UHFFFAOYSA-N	516.085	3.864	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225415959	TZHUFMOGAOEPKH-DEOSSOPVSA-N	517.692	3.918	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCNc3ccnc4cc(Cl)ccc34)CC2)cc1	226075087	YGIJCMOMOOYFIJ-UHFFFAOYSA-N	503.024	3.526	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCc4ccc(S(=O)(=O)N5CCCC5)cc4)ccc32)cc1	226090232	FAOQYZGFJCSNSM-UHFFFAOYSA-N	553.706	3.503	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1	260801720	QKJQQTVBZPUEDV-LJQANCHMSA-N	506.068	3.745	0	40	KHAB	
Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O	408641509	MFPQWWNPGXTICX-MAIIPTOSSA-N	500.526	3.650	0	40	KHAB	
Cc1c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)ccc(Br)c1Cl	408650601	BVPPFKDXFSBHLO-LBPRGKRZSA-N	543.201	3.740	0	40	KHAB	
O=C(C1CCN(S(=O)(=O)Cc2ccccc2F)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	408694523	JBOIBNJELNRFRA-UHFFFAOYSA-N	513.557	3.735	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	408852514	GVESVZMGNCNBRJ-GJFKPFFXSA-N	520.607	3.511	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409081068	GCQSCVDMGOGDMZ-LYRGBEMXSA-N	587.492	3.977	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(C)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC	409095161	HATPCVVSWUXMNK-ABBNRAPFSA-N	528.678	3.912	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@@H](C)NC(=O)c1ccccc1Cl	409349899	RYAANDKVEVFZEE-CQSZACIVSA-N	501.996	3.960	0	40	KHAB	
CCOC(=O)[C@H](C)Oc1c(Br)cc(Cl)cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O	409400588	POYMKRMFFMMECR-FSKGUYTJSA-N	555.765	3.905	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1OC	906157	OOGONOJKTCOVRK-SKCUWOTOSA-N	535.645	3.646	0	40	KHAB	
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1	3315218	KZGDNTNCARUBRM-IQMFZBJNSA-N	553.420	3.995	0	40	KHAB	
CCC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(C)c1	6501320	SITRVXMEYNNTEX-OAQYLSRUSA-N	508.623	3.782	0	40	KHAB	
COC(=O)COc1ccc(Br)cc1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2)C1=O	9233073	WHMFCZIUURZOLP-YVLHZVERSA-N	505.346	3.676	0	40	KHAB	
Cc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccc(OC(=O)c4ccnn4C)cc3)[C@@H]2C1=O	9233563	MEHWUOBAAVYLLW-NXCFDTQHSA-N	508.534	3.999	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1cccc(C)c1	10301123	FOHYNBUQAIKEIC-UHFFFAOYSA-N	511.619	3.995	0	40	KHAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1	12473728	RAMFDSGUUDJKJR-QHCPKHFHSA-N	517.586	3.976	0	40	KHAB	
CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1	12487275	MFNLISSRGYPPLT-SANMLTNESA-N	514.538	3.652	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1	12711146	WUCRKBIPBMUZGR-HSZRJFAPSA-N	521.643	3.897	0	40	KHAB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1	12926079	DBXLXCCACFKMSS-LICLKQGHSA-N	526.659	3.710	0	40	KHAB	
CCC(=O)OC1=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(Br)cc2)c2ccccc21	22830165	UZLBWQGJDKGIST-GOSISDBHSA-N	506.356	3.791	0	40	KHAB	
CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	57641303	ZDLZLRNGJQCGAC-VWLOTQADSA-N	523.597	3.883	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C/c3ccccc3OC)c2=O)=N1	58840478	GLMDDNJWZXDVFV-XSZPGNIMSA-N	522.623	3.604	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1ccc(OC)cc1	59437428	ACIMNDTXJCPKOX-OXIKZWMZSA-N	527.646	3.900	0	40	KHAB	
COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@H](C)C(=O)O)C(=O)N32)cc1	70699156	OBFMOESPLMHQPY-PNISEAIOSA-N	538.560	3.862	0	40	KHAB	biogenic
CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@@H]2ON=C([C@@]3(C)NC(=O)N(c4ccc(Cl)cc4Cl)N3)[C@H]2C1=O	100913199	UOIZHPBMVCRLQB-MNVSYLFESA-N	592.749	3.602	0	40	KHAB	
CCOC(=O)[C@H]1CCCN(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)n2Cc2ccccc2)C1	102282508	ZCBMJKYGLNWGKR-DEOSSOPVSA-N	599.779	3.918	0	40	KHAB	
COc1cc2c(cc1OC)CN(C(=O)CNc1ccc3c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-3)CC2	108448250	JEJADOLIAFYDBX-VWLOTQADSA-N	617.699	3.877	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Br)cc1	138444421	HCDNDWCXRPRCEO-VLOXRPPESA-N	573.465	3.587	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C	167232747	FDLBMESFTCUHOE-HXUWFJFHSA-N	526.575	3.762	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222725743	FYGIDZDJKKQHNK-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222747464	LIRFDBUXWJJZOG-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(Cl)cc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1	222783417	NTBDZCMKNNMOPU-OAQYLSRUSA-N	558.100	3.844	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222914467	KOVZOFQULYGUOP-MRXNPFEDSA-N	544.899	3.730	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223027503	WQGYWEIEUROJNH-NRFANRHFSA-N	531.675	3.604	0	40	KHAB	
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3nc(-c4ccccc4Cl)no3)s2)cc1	224020314	UCPRBFACNWLAQG-UHFFFAOYSA-N	504.981	3.623	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	224032550	CYXGSXHCYCVPBW-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224305444	PKVUUQSARVWTMO-QHCPKHFHSA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224375804	SNSKVEVIJWYMBF-VWLOTQADSA-N	631.723	3.999	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224826547	XFJNLQKUENHWHN-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224965310	MEHXNHSEZABQCM-QGZVFWFLSA-N	529.490	3.550	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	225389966	BVZIWOPHOSYBFA-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225506997	YMKVKZHFYAHGPZ-DEOSSOPVSA-N	544.073	3.501	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCC2(c3ccccc3)CCOCC2)c2ccc(F)cc2)cc1	225538553	JCRDVSMNKGNHPU-UHFFFAOYSA-N	512.603	3.894	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	225555754	HHKJACIULXGLEV-MHZLTWQESA-N	521.683	3.764	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)Cc2ccccc2)cc1	226009321	AQTZKGSBUWBRMR-PMERELPUSA-N	585.682	3.997	0	40	KHAB	
CCN(CC(=O)Nc1ccc2c(c1)N(C(=O)c1ccc(OC)cc1)CC2)S(=O)(=O)c1cc(F)ccc1OC	226069724	PGIFMBJOESINBV-UHFFFAOYSA-N	541.601	3.695	0	40	KHAB	
COC(=O)[C@@H]1O[C@H](OCC(=O)[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]23C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257348883	JRECWWJZUGBDHM-RWCDJMBKSA-N	692.799	3.856	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260768018	VUVJOPDKGVQXCT-MRXNPFEDSA-N	542.485	3.904	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3ccc(Cl)cc32)cc1	260934959	NTAPNMMTCKHBAR-VOIUYBSRSA-N	565.069	3.586	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	260980871	NZFSOIZAMVZLPE-YADHBBJMSA-N	517.692	3.616	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	261053357	MIHMWJJJVYPRMT-SJORKVTESA-N	542.471	3.686	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1ccccc1C(F)(F)F	408658878	RSKYHIBABNMCRO-GFCCVEGCSA-N	518.275	3.687	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408906224	BBPCVBQQSSASFF-XSZPGNIMSA-N	531.634	3.995	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408922143	NQGGOBMNVVKRPV-RWTNITNYSA-N	573.067	3.876	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@H]1c1cc(OCC)c(OC)cc1Br	409156776	PAJLOKUNDZEONR-QAYABBAVSA-N	714.635	3.978	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(F)F)c(=O)n2[C@H]1c1ccccc1OC	409167156	HKMUXLCSEZUILW-RNHBDSLOSA-N	527.593	3.714	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)CC1	409393910	ZCXLEUJWMFDZTC-UHFFFAOYSA-N	516.019	3.877	0	40	KHAB	
COc1ccc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)cc1OCCCn1cc(C)cn1	585281370	ZGRHDFYDILRLTE-HHHXNRCGSA-N	516.038	3.965	0	40	KHAB	
COc1ccc(CN2CCC(NC(=O)C[C@@H](c3ccc(O)c(OC)c3)c3oc(C)cc(=O)c3O)CC2)cc1	604404842	HCQLOGMPWGLSAD-QHCPKHFHSA-N	522.598	3.679	0	40	KHAB	biogenic
CCn1nc(C(=O)N(C)CCCC[C@H]2C(=O)N(C)CCCCCOc3ccccc3C(=O)N2C)cc1C	643559674	ZIWYFWAHNVGRGV-DEOSSOPVSA-N	511.667	3.616	0	40	KHAB	
CNc1ccc(Cl)cc1[C@@H]1c2ccccc2CCN1C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	3226419	YZIMALAZIYHQBJ-NDEPHWFRSA-N	556.084	3.956	0	40	KHAB	
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)c3ccco3)nc1[C@H]2CC(=O)N1CCCCC1	4222444	CYOOTODUZKMNHY-MVLGBMNWSA-N	501.649	3.807	0	40	KHAB	biogenic,in-vitro
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC(C)(C)C)c1ccc2ncccc2c1	6074618	JTQGYEBIFFYDFG-JOCHJYFZSA-N	532.626	3.684	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)N1CCN(c2ccc(F)cc2)CC1)OCO3	6444907	FHMCLVASJLPQRU-AREMUKBSSA-N	531.592	3.799	0	40	KHAB	
Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)cc1	12567285	HCCPBZXCBZYQFJ-HZQOKBKYSA-N	521.686	3.602	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(Cl)cc2)o1	12704034	RIXGTANRFMSJNO-LJQANCHMSA-N	501.996	3.826	0	40	KHAB	
C[C@H](OC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	16050311	BFNGRBANOQVEPO-IBGZPJMESA-N	510.568	3.684	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3c(C)n(-c4ccccc4)n(C)c3=O)cc2)cc1	16249176	IVTLGGBZUBHEBA-UHFFFAOYSA-N	506.584	3.570	0	40	KHAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl)C(=O)NC[C@@H]1CCCO1	25397625	FRQDRJVGBKIXPP-BBRMVZONSA-N	501.388	3.635	0	40	KHAB	
CC(C)NC(=O)CN(CC(=O)NC(C)C)C(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1	32913801	YYFWOCHOSWTLGP-UHFFFAOYSA-N	526.641	3.638	0	40	KHAB	
COc1cc(/C=C\C(=O)N2CCN(C(=O)c3ccccc3)CC2)ccc1OS(=O)(=O)c1ccc(C)cc1	33481905	VBPUGHPKQLYUTC-PTNGSMBKSA-N	520.607	3.769	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)cc1Cl	59929487	GWPQJYNERBQCLW-HSZRJFAPSA-N	532.037	3.726	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(NS(C)(=O)=O)c(Cl)c2)cc1OC	60028579	OLMZGELIIWRJQW-UHFFFAOYSA-N	532.018	3.954	0	40	KHAB	
Cc1cccc(C)c1NC(=O)CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	100308049	PQGRTNUYTXELKD-HSZRJFAPSA-N	563.742	3.677	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(CCc1ccccc1C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	100388119	DREMYMHGXSWOSF-MHZLTWQESA-N	546.628	3.557	0	40	KHAB	
C[C@@H](OC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	103094540	WERYQKZSANOEGU-HXUWFJFHSA-N	578.622	3.883	0	40	KHAB	
CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1	103097959	ZFFCCGZIFGXUOL-UHFFFAOYSA-N	592.095	3.745	0	40	KHAB	
CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cc(I)ccc2Cl)CC1	105316903	LXQQFQIDNOUJBC-UHFFFAOYSA-N	542.830	3.740	0	40	KHAB	
COC(=O)N[C@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1	141513064	CMJCXYNUCSMDBY-CYBMUJFWSA-N	540.021	3.908	0	40	KHAB	in-vitro
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]1O	150594246	ZUTLXLYYUSGCQH-UQRWAURSSA-N	734.774	3.664	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	198285439	PEKUPZBCBCTBBQ-UHFFFAOYSA-N	642.712	3.751	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)Oc3ccc(C)cc32)cc1	222714755	AOCZMWMWGDKHBH-SIBVEZHUSA-N	508.596	3.908	0	40	KHAB	
COc1cc(CN(C)C(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc(OC)c1OC	222851011	YDABFPSSJUGQIY-UHFFFAOYSA-N	504.649	3.915	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H](C)C(=O)NCc2ccco2)cc1	222951944	MHBXIUZVLZIANB-JOCHJYFZSA-N	553.681	3.739	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223219261	KASSJUHBJYUXTN-XMMPIXPASA-N	557.644	3.592	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223470817	HWSZIHXRDRZVHK-AREMUKBSSA-N	555.672	3.685	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224045173	BEZOPNGRYCPQMK-SFHVURJKSA-N	543.608	3.814	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224321398	JZOGJEZMONPTBJ-MHZLTWQESA-N	572.678	3.744	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224380726	FAUPQVNWTOPNQS-INIZCTEOSA-N	540.469	3.718	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	224389154	HEOLCEHANRHNCO-FQEVSTJZSA-N	618.605	3.905	0	40	KHAB	
Cc1cc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)ccc1Br	224500529	QWCWKQVLUDIORP-FQEVSTJZSA-N	552.535	3.756	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224567809	CCUIAVWZHNGSNF-QHCPKHFHSA-N	508.084	3.994	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	224656725	YXECJUVZLGVZMO-NRFANRHFSA-N	515.676	3.718	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224742125	BRTADVZYCBXCPQ-GOSISDBHSA-N	536.492	3.691	0	40	KHAB	
COc1ccc(OCCNC(=O)CCCN(c2ccc(Br)c(Cl)c2)S(C)(=O)=O)cc1	224869072	RGIAXNMXOOFQEK-UHFFFAOYSA-N	519.845	3.853	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225399393	QNYHSRPZKZEEGH-DLBZAZTESA-N	528.046	3.586	0	40	KHAB	
CCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4cccc(Br)c4)no3)ccc21	225700059	TZVCNGCRLLJYQV-UHFFFAOYSA-N	509.407	3.716	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1Cl	226047728	CAUXFSCCTRWAJR-UHFFFAOYSA-N	511.431	3.789	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)c2)cc1	226054814	ANIKVUMKQUEZOC-UHFFFAOYSA-N	571.721	3.626	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)c2)n1	226087560	FROMDLFQRKJQAE-UHFFFAOYSA-N	516.579	3.514	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCC3(c4ccccc4)CCOCC3)Oc3ccc(C)cc32)cc1	260790462	BHSSZWRIYXSUFX-HHHXNRCGSA-N	536.650	3.825	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	260902663	DYZRQWQXRHBPFR-JTSKRJEESA-N	512.047	3.967	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	260967236	LWJKVWKZBOYDFM-RTWAWAEBSA-N	503.665	3.573	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	260999110	RHYIWXXSOHMRQG-FYYLOGMGSA-N	517.692	3.882	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)cc1	408542908	BCMZFILARGLEOX-SFHVURJKSA-N	517.629	3.679	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1	408589322	FAIPKCYTPRWTRL-UHFFFAOYSA-N	514.556	3.617	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(OC)cc3)n2CC)c1	408595058	GESBCSVXXALGIF-MRXNPFEDSA-N	511.604	3.705	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OCCC)cc3)C2)cc1	408658359	RCVXAJIWZBDEJK-NRFANRHFSA-N	524.570	3.745	0	40	KHAB	
CC(C)[C@@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408689934	ZRPVVWCGPFTHBN-XDQNADNFSA-N	500.901	3.896	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	408821437	HIEZFGJYXHAMDZ-YMSBRDKKSA-N	615.502	3.893	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br	408825258	JKGPZDPADBLHDL-BLJGQIRFSA-N	599.503	3.811	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409091798	UVRDVXRCOGOEKM-OBXYEHHASA-N	533.469	3.939	0	40	KHAB	
Cc1ccccc1[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	1341884	ATDYOEGZTRVIGF-RBTNQOKQSA-N	527.581	3.538	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N	6462065	VCNHYVXHSHWFNS-OAQYLSRUSA-N	527.622	3.660	0	40	KHAB	
COc1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1	12311727	IHMXJNFULZGKDU-UHFFFAOYSA-N	504.568	3.579	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)o1	12482393	RIDUNRUFGGXBDD-RLWLMLJZSA-N	505.550	3.537	0	40	KHAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O	13715802	VWKXAUOGBQFZCQ-JOCHJYFZSA-N	511.641	3.574	0	40	KHAB	
CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(OC)c(Br)c2)CC1	14276884	WVHBADPSBPSMHT-UHFFFAOYSA-N	505.438	3.643	0	40	KHAB	
COc1cc(CNCCNC(=O)c2nonc2N)cc(Cl)c1OCc1ccc(Cl)cc1Cl	16195635	ZQTKOMNSVPUQCG-UHFFFAOYSA-N	500.770	3.719	0	40	KHAB	
COc1cn(CC(=O)Nc2ccc(C(F)(F)F)cc2)c(CN2CCN(c3ccccc3)CC2)cc1=O	16974710	RGSYRGYTCGDVIZ-UHFFFAOYSA-N	500.521	3.837	0	40	KHAB	
COc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1	19940413	KAMHTNAUBKOKIB-MHZLTWQESA-N	525.588	3.622	0	40	KHAB	
CCOc1ccc(NC(=O)C[C@H]2N=C(N3CCN(C(c4ccccc4)c4ccccc4)CC3)NC2=O)cc1	20176775	VGIQJSZXADKLQP-AREMUKBSSA-N	511.626	3.676	0	40	KHAB	
COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)CC1	20766939	RRXPILJVMWULQE-UHFFFAOYSA-N	509.603	3.938	0	40	KHAB	
Cc1cccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c12	22872892	MFVVFKPRQJDAAJ-MUUNZHRXSA-N	541.656	3.964	0	40	KHAB	
O=C(c1cccc(F)c1)N1CCc2nc3cc([C@H]4CCCN(C(=O)c5cccc(F)c5)C4)nn3c(O)c2C1	100492995	UDBAJRQWUSAYDV-IBGZPJMESA-N	517.536	3.931	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Br)o3)c(=O)n2[C@H]1c1cccs1	100654863	KTSSYNVLOKQUKB-NRUITVPNSA-N	558.273	3.978	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(C(F)(F)F)c4)C(=O)[C@@H]3[C@@H]3C=CC=NN32)cc1	101102883	CTQDMRGLXMDJFY-BQJUDKOJSA-N	531.874	3.881	0	40	KHAB	
CCCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)nc2cc(S(N)(=O)=O)ccc21	103088320	KEAQSWTWPCJANO-UHFFFAOYSA-N	579.770	3.698	0	40	KHAB	
COc1ccc(C(=O)N[C@@H](CCSC)C(=O)OCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)cc1	103137191	IGFGEKFSEHLXEA-FQEVSTJZSA-N	529.640	3.861	0	40	KHAB	
COc1cc(NC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc(OC)c1OC	108448294	JGBRATIZSBJSNE-QFIPXVFZSA-N	607.660	3.939	0	40	KHAB	biogenic
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCC(C)CC4)ccc3C)cc2)n1	215911987	DCINYKKCSHSYOY-UHFFFAOYSA-N	557.698	3.876	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222598992	ACODAFGSWDTQFL-NRFANRHFSA-N	541.645	3.810	0	40	KHAB	
COc1cc(CN(C)C(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc(OC)c1OC	222863861	XCJWLSTXJMVTHP-UHFFFAOYSA-N	512.628	3.782	0	40	KHAB	
CCOCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223012034	YPPDUSYTALNJPH-LJAQVGFWSA-N	565.736	3.631	0	40	KHAB	
CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223292774	VNCPPNWEBLBHFC-SSEXGKCCSA-N	579.719	3.773	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223796623	UCFVRBNZAWFSAF-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCCc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	223859863	SCRIYDCOCILNID-UHFFFAOYSA-N	528.602	3.940	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223992062	VDOGYSVZOHWNEA-PWUYWRBVSA-N	580.751	3.863	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224302157	VCEAGLYKHINZIA-LJQANCHMSA-N	509.619	3.701	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224388003	CPNITNDUWROLJT-QHCPKHFHSA-N	507.603	3.597	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1	225456497	PVXVKXBJDGPJTF-QFIPXVFZSA-N	523.655	3.832	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225595826	GGUZVNNJEMDSLY-FDDCHVKYSA-N	524.083	3.837	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)cc1	225609313	GKNVKAXQGMVHMZ-KRWDZBQOSA-N	514.475	3.864	0	40	KHAB	
NC(=O)Cc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	226032893	GTENDYXGIKEXRI-UHFFFAOYSA-N	520.438	3.893	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260713714	DWZBPDZOPWEBNS-LJQANCHMSA-N	538.508	3.774	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260896443	NCIDIOZQVSFDQV-LJQANCHMSA-N	585.508	3.555	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	260921990	GRXFLHNHAQARIO-RTBURBONSA-N	524.083	3.837	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	261010309	UBKNKWAMHONFFY-UXHICEINSA-N	521.655	3.713	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc2)c1	408694259	HSFNUWGUGVSKFB-UHFFFAOYSA-N	519.670	3.897	0	40	KHAB	
O=C(c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408700309	CYVFHVQKACZMPE-UHFFFAOYSA-N	520.051	3.591	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1ccc(F)cc1	408776636	XVRLOMUUZWFBEK-ZEKHAJRLSA-N	542.588	3.846	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)OC)cc3)c(=O)n2[C@H]1c1cccc2ccccc12	408919668	ZZDJQIORCLUSDA-QFDNUGPTSA-N	542.613	3.503	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4OC(C)=O)c(=O)n32)c1	408941018	PDFQVJVNCUJMGJ-CMISJSSVSA-N	539.613	3.808	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409089631	JHXLXOZVAVPNFK-RLGZEVEKSA-N	647.544	3.994	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409096058	CGWXPWVQMCZTKB-AQIZGWBQSA-N	600.535	3.892	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21	409099865	MFBYODBVLOSQEC-OXDPQRGISA-N	630.767	3.947	0	40	KHAB	
Cc1cc(C)nc(NCCC(=O)N2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)N(C)C3)CC2)n1	643563694	MLCHIPSFRSZCIW-HSZRJFAPSA-N	507.679	4.157	0	40	KHAB	
O=C1NC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1ccc(F)c(F)c1)CC2	1548889883	LMFLEDQEPYMUIC-AMGIVPHBSA-N	633.664	3.967	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)S(=O)(=O)c1ccccc1Br)OCCO3	919470	BDCQEJYHNYNKKV-UHFFFAOYSA-N	542.411	3.848	0	40	KHAB	
COc1ccc2[nH]c(=O)c(CN(CCc3ccc(OC)c(OC)c3)Cc3nnnn3C(C)(C)C)cc2c1	927704	MRIDURYEJCMZMU-UHFFFAOYSA-N	506.607	3.540	0	40	KHAB	
Cc1ccc(-c2nn(CC(=O)Nc3cccc(Cl)c3)c(=O)c3ccccc23)cc1S(=O)(=O)N(C)C	1305136	CRZNGDQZLIUDKG-UHFFFAOYSA-N	511.003	3.914	0	40	KHAB	
COc1ccccc1-n1c(CNC(=O)COc2ccccc2)nnc1SCC(=O)N1CCc2ccccc21	3632457	OWUODXVIRLENMT-UHFFFAOYSA-N	529.622	3.653	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074450	YAGNTTSZDIUPRF-FYYLOGMGSA-N	529.016	3.796	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2cccs2)n1	8677084	DJIMHGGBYXZZOC-RDGATRHJSA-N	552.607	3.745	0	40	KHAB	
COc1ccc(CNC(=O)COC(=O)c2ccccc2OCC(=O)Nc2ccc(Cl)cc2OC)cc1	12537727	WTVZBKCAXBAJQJ-UHFFFAOYSA-N	512.946	3.848	0	40	KHAB	
CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)[C@H](C)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O	13098648	AEUVKAFUUWGPKD-NWANDNLSSA-N	504.333	3.755	0	40	KHAB	
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)COC(=O)c1ccccc1C(=O)c1cc(C)ccc1C	13113062	FGDHVQLLTSTTDM-UHFFFAOYSA-N	504.558	3.995	0	40	KHAB	
COc1ccc(-n2c(SCC(=O)N3C[C@H](C)O[C@H](C)C3)nc3c([nH]c4ccccc43)c2=O)cc1OC	13956814	DPETZQBTNAGXRX-IYBDPMFKSA-N	508.600	3.612	0	40	KHAB	
O=C(C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)N1CCN(C/C=C/c2ccccc2)CC1	59852775	NUTVCXHMWVGFKS-WEVVVXLNSA-N	546.531	3.849	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccc(Cl)cc4)c4ccccc4O3)cc2)n1	60028737	IVCZMXXJBWHZFW-XMMPIXPASA-N	600.078	3.834	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12	70704482	VLZHGHUMPZNFMC-BGCOULCTSA-N	548.643	3.661	0	40	KHAB	biogenic
COC(=O)c1c(NC(=S)NC(=O)c2c(I)cnn2C)sc2c1CCCCCC2	98006024	UENRKJWOWNNSDK-UHFFFAOYSA-N	532.429	3.659	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1	100288817	WOKLIDARRALLRN-OAQYLSRUSA-N	528.034	3.933	0	40	KHAB	
CCOC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n12	102442171	UPYUUIITFXYBBR-IZWSKTJXSA-N	526.614	3.828	0	40	KHAB	
COc1c(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc2ccccc2c1Br	105308921	HXGHBUKDQIHVDF-UHFFFAOYSA-N	536.429	3.563	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)c(=O)cc1[C@@H](NC(C)=O)CC2	108449982	VROQZVAFUZNIKA-MGLHUKLVSA-N	561.679	3.992	0	40	KHAB	biogenic
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222701327	RETKVOYYVCQFHD-CYBMUJFWSA-N	540.391	3.942	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222830596	QNSMNBXHUMWNLF-MHZLTWQESA-N	595.718	3.994	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	223213691	OKEGBQVNQJTIRQ-VWLOTQADSA-N	527.618	3.937	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O	224036332	IRRYKGHBGIDHSJ-MHZLTWQESA-N	521.683	3.927	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224580763	WMEXKDYOATUNHD-XMMPIXPASA-N	545.702	3.644	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224688087	AQLJRWIOIFRWEQ-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224716836	DHEURYBNWNOWIK-NRFANRHFSA-N	512.047	3.825	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225579723	NJJMSCGINNHRCL-NFBKMPQASA-N	513.660	3.642	0	40	KHAB	
CCN(CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)S(=O)(=O)c1cc(Cl)ccc1Cl	226054934	OGQOQMUEBRKAPW-UHFFFAOYSA-N	514.460	3.698	0	40	KHAB	
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCCN(C(=O)c4cccc(Cl)c4F)C3)n2)[nH]n1	257214179	CKXGNUIYXHOLMY-GOSISDBHSA-N	527.048	3.891	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260761029	SKJKIWPSCXYMMX-LJQANCHMSA-N	554.109	3.845	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260765796	FPKMFMRHTYVEGQ-HXUWFJFHSA-N	520.095	3.933	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260782097	JJDSZJPWICZYHN-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3CN3CCCC3)Oc3ccccc32)cc1	260900005	RLHOZHSKIHECIW-HHHXNRCGSA-N	521.639	3.564	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc2c(c1)OCO2	408704471	NXZLDANJNIGVEQ-UHFFFAOYSA-N	549.602	3.540	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(O)cc3Br)c(=O)n2[C@H]1c1ccc(C)cc1	408821444	HKXCQMMPWBSUHK-NWKGEQBZSA-N	557.466	3.974	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4c(C)n(C)c5ccccc45)c(=O)n32)cc1OCC	408938747	SEMHNYYIVBYWEZ-MJRUJHQZSA-N	531.634	3.616	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	408958894	XGOUCTVOAWTWHW-GGARDQMFSA-N	659.555	3.908	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C3/C(=O)Nc4ccc(C)cc43)c2=O)=N1	409121119	WDFWNQZZHZYPOR-COUQNMRISA-N	596.503	3.980	0	40	KHAB	
Cc1cc(I)cc(C)c1NC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C	409156045	SULADTBPKOQYPQ-UHFFFAOYSA-N	549.438	3.626	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409169512	QIXYJLBAXLYMAR-GWXSLXSZSA-N	670.582	3.579	0	40	KHAB	
CCc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)n2CC)cc1	409346107	MJQDHLAJVKPTMP-UHFFFAOYSA-N	509.632	3.643	0	40	KHAB	
Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCCCN4C(=O)NC(C)(C)C4=O)cc3)CC2)cc1	585280098	JPKWUVQKLBQQJK-GDLZYMKVSA-N	509.647	3.890	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCCCc2ccccc2)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)NC1=O	643567940	BIAGWBQLKIXDCG-GGCFSWKVSA-N	598.744	3.575	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1CCCCCCN1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	1615055510	OFDNBYILCPGTIM-SWGGSLOVSA-N	776.894	3.873	0	40	KHAB	
CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@]1(C)CC[C@]2(C(C)C)OC(=O)CC[C@]2(C)[C@@]1(O)C3	1772591075	DQQRQQPWWDTPGH-UNXXQRCHSA-N	502.560	3.512	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N2CN(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1	3168925	UCOCSIQMGXQQRB-UHFFFAOYSA-N	523.640	3.965	0	40	KHAB	
CCCCOC(=O)[C@H]1CC=CC[C@H]1C(=O)OCCOCCOC(=O)[C@@H]1CC=CC[C@@H]1C(=O)OCCCC	4722282	WKTFOLJCBVMBJC-CJRSTVEYSA-N	522.635	3.941	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](c2ccco2)N(C(=O)CNS(=O)(=O)c2ccccc2)c2ccccc2C)cc1	8685842	KBHIEJSAYWEFKZ-MUUNZHRXSA-N	547.633	3.966	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(=O)NC3CCCC3)c2N)[C@H](C)C(=O)NCc2ccccc2)c1	12472486	ITNMVYAZBCWERS-QGZVFWFLSA-N	521.643	3.758	0	40	KHAB	
COc1ccc(Cl)cc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1	12486648	GFGHLUSLKYKEPH-NLFFAJNJSA-N	525.989	3.741	0	40	KHAB	
Cc1ccc(N2C(=O)/C(=C\Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c3ccccc3C2=O)cc1C	12651894	VRXXDGDFBIIKDU-ITYLOYPMSA-N	517.607	3.964	0	40	KHAB	
COc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nc2c1	17245424	LBJACZNQQSKRGM-SFHVURJKSA-N	516.689	3.934	0	40	KHAB	
O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1cc(I)ccc1Cl	32115193	MTXUPPCAZBEEIN-UHFFFAOYSA-N	501.777	3.908	0	40	KHAB	
C[C@@]12CCC(=O)N1[C@H](C(=O)Nc1cc(S(=O)(=O)N3CCCCCC3)ccc1OCC(F)(F)F)CS2	38140429	SKNRTCJNBODPHZ-LAUBAEHRSA-N	535.610	3.585	0	40	KHAB	
COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2cc(Br)ccc2OC)c(OC)c1	59210907	XKHRDYRPAWXDES-HXUWFJFHSA-N	500.353	3.994	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)c2oc3ccccc3c2NC(=O)COc2ccc(-n3cnnn3)cc2)cc1	59691033	UEDYSEQGIWCDLP-UHFFFAOYSA-N	526.509	3.855	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1C(=O)N1CCC(C)CC1	60018602	ZTQOUHFPDREXQP-UHFFFAOYSA-N	544.655	3.564	0	40	KHAB	
COc1c(N2CCN(C(=S)N[C@@H]3C[C@H]4C=C[C@H]3C4)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	100212099	HNTLCLKKNJADHY-VCAMNPENSA-N	526.634	3.532	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2F)cc1	100337634	LQVNURHGOFCMIX-DFHRPNOPSA-N	531.588	3.644	0	40	KHAB	
CC(C)(C)NC(=O)[C@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@]12O3	100430988	QUSLPIAADKCCHA-DNYHHDFNSA-N	514.066	3.744	0	40	KHAB	
Cc1cc(Br)c(OC[C@H](O)CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)c(Br)c1	100752000	KEIZTNGUQYYXTI-BZUAXINKSA-N	512.242	3.541	0	40	KHAB	biogenic
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)cc2)CC1	100843332	CJGHSQWIMVIYCY-UHFFFAOYSA-N	533.610	3.945	0	40	KHAB	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1	102895996	RSBIYJVHYVVUGX-RUZDIDTESA-N	536.540	3.698	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccccc1	103862807	NBTVPJUAHCQPQO-VEOZPNHKSA-N	526.614	3.953	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	105500430	ZNPGIVBPCCFBNU-QFDNUGPTSA-N	542.613	3.885	0	40	KHAB	
CC12C(c3ccccc3)=C(c3ccccc3)C([C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]31)[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	105790650	YEWQGSQPRAETAP-FDMAFZMESA-N	580.681	3.808	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OC(C)=O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	163768928	PWXMAULOBUMYDQ-LIHBCPLWSA-N	758.328	3.662	0	40	KHAB	
COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3nc(-c4ccccc4)n[nH]3)cc2)c1	222735926	PVQXAPXZVJNPDU-UHFFFAOYSA-N	539.639	3.568	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	222972875	HXOBIPWSKXWBIS-VWLOTQADSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	223004659	HHMVYHBBBLUMPP-MRXNPFEDSA-N	544.899	3.730	0	40	KHAB	
Cc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	223127324	QFXJSXUMHHGQFN-QFIPXVFZSA-N	501.693	3.916	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223163892	ISTYCJWIYDUYMM-HHHXNRCGSA-N	579.719	3.699	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	223199782	PSBZFRJQGKCFHY-RUZDIDTESA-N	511.619	3.883	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223342654	UEQLMXFCNDCQNU-NRFANRHFSA-N	552.093	3.599	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223454890	OSSJVKYPRVGFMZ-QFIPXVFZSA-N	543.608	3.814	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224065049	VCXMRHRNFCHHLE-INIZCTEOSA-N	531.572	3.943	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224120352	SGAVDOCCGLDBKR-JOCHJYFZSA-N	524.083	3.838	0	40	KHAB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224334450	IRILFDAPJCGBIM-QFIPXVFZSA-N	578.540	3.518	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224925280	QYZWHRMNLLKQCR-QHCPKHFHSA-N	615.534	3.645	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	225435666	GTQPYLYWKZLYAG-FCHUYYIVSA-N	509.672	3.980	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC)c2ccc(F)cc2)cc1	260864208	ZDMXHRGZLKHYJU-HXUWFJFHSA-N	557.644	3.592	0	40	KHAB	
C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)c1ccc(S(C)(=O)=O)cc1	260920148	FYCLWAPHCGOOKQ-RDJZCZTQSA-N	533.499	3.816	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260959643	KWTCICWJDYKHKL-HYBUGGRVSA-N	503.665	3.573	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260964493	ZYTQLSZERZVNEU-GOSISDBHSA-N	566.518	3.607	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2cccc(Br)c2)cc1	408606402	KFJXQXYOPSBXMD-UHFFFAOYSA-N	514.401	3.938	0	40	KHAB	
COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)c1	408613131	ZXSCRJUAASYVBU-UHFFFAOYSA-N	516.019	3.877	0	40	KHAB	
CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1ccccc1	408630163	OORCVKRCIRDZCB-QFIPXVFZSA-N	521.639	3.992	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)Cc1ccccc1	408635523	CXPCOLUKISSPKG-UHFFFAOYSA-N	528.074	3.884	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1ccc(Cl)c(Cl)c1	408652666	GNFFABLSORJSNM-JTQLQIEISA-N	519.168	3.975	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409017118	FKQFMRHOUPGGMO-KEQCBNTKSA-N	536.650	3.850	0	40	KHAB	
CCOc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccc(OC)cc4)CC3=O)cc2)cc1	409154454	AYGMFVDAQBTBAN-OAQYLSRUSA-N	517.582	3.781	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(C)n4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409160310	GIEUXDCHKXPINR-MLJBDGAYSA-N	592.699	3.967	0	40	KHAB	
Cn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(Br)c1	409163177	MYDNIGIMURTKRD-UHFFFAOYSA-N	508.829	3.821	0	40	KHAB	
COC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC	409222031	BGCJRTBEWNJBCY-CAOOACKPSA-N	600.362	3.666	0	40	KHAB	
CC(=O)N[C@@H]1[C@H](Sc2nc3ccccc3n2CCCOc2ccccc2Cl)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	504756689	WBAYQUFJSAUADP-ZCCUTQAASA-N	648.134	3.907	0	40	KHAB	biogenic
Cc1ccccc1CN1CCC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1	1548890956	VCTVGQACJDGYMP-NAKRPHOHSA-N	611.711	3.998	0	40	KHAB	
CC[C@@H](Oc1c(I)cc(I)cc1I)C(=O)O	4214140	VYAGDYWTCWDKIS-MRVPVSSYSA-N	557.891	3.742	0	40	KHAB	in-man
CCOC(=O)c1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CCCOC)CCC4)c1	6599974	BHSWRCGQWRNJAC-UHFFFAOYSA-N	501.630	3.891	0	40	KHAB	
CCOCCCN(CC(=O)Nc1c(C)cccc1C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1	6600016	LCLDOZSLXAORLS-UHFFFAOYSA-N	565.758	3.780	0	40	KHAB	
Cc1ccc(Cn2c(N3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1	8775086	JVKFAJIJMWGQGM-UHFFFAOYSA-N	549.675	3.943	0	40	KHAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)N[C@@H](C)c1ccccc1	10041152	ITVPXMVSJJVWGA-SZEUEKNRSA-N	509.632	3.614	0	40	KHAB	
COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1S(=O)(=O)N1CCCCC1	12542009	YDJZENPOKYLFMC-XMMPIXPASA-N	521.639	3.850	0	40	KHAB	
O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1	12563137	MDBAKPYVHVDQBI-UHFFFAOYSA-N	503.577	3.663	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(NC(C)=O)cc2)cc1OC	17376488	WYRMLBOZVWODIY-FIPFOOKPSA-N	594.690	3.523	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3C)S(C)(=O)=O)cc2)c(C)c1	20060971	DAODAJWOLUUMQQ-UHFFFAOYSA-N	501.630	3.817	0	40	KHAB	
CN(C(=O)CNC(=O)c1ccccc1OCC(=O)Nc1ccc(I)cc1)c1ccccc1	96021028	HFVDMJQQAKLUSN-UHFFFAOYSA-N	543.361	3.702	0	40	KHAB	in-vitro
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@@H](C)n4nc(C(F)(F)F)c(Br)c4C4CC4)[C@H]3SC2)s1	97949159	KKPRHXAKGUKQMO-ZPEWRENVSA-N	653.528	3.794	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(Cl)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	100290683	CLGOZJVCTQPVJK-LSQMVHIFSA-N	573.481	3.691	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(=O)c4ccco4)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	100304793	MHXHIHIOFQFPEF-ZMIGGIFCSA-N	544.585	3.619	0	40	KHAB	
NC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2-c2cccc(C(F)(F)F)c2)cc1	150397751	AKMGAZYIXDARBX-UHFFFAOYSA-N	646.673	3.804	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	163674724	XYIMZBBQZPRFCY-IZBTWGKQSA-N	631.501	3.512	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222514269	KBIDDZLPELBKIY-SFHVURJKSA-N	578.062	3.855	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222563037	LBVBXURYXXZANU-AREMUKBSSA-N	525.646	3.595	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222617149	UNKHYWFITNBZFZ-RCZVLFRGSA-N	559.729	3.769	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1	222650742	WEYYWAFLIXDNPP-UHFFFAOYSA-N	519.023	3.774	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222651080	STKWAMHBWVGPJA-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	222669177	OAXDVHGPVZYJCM-FQEVSTJZSA-N	503.665	3.573	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222734243	MNUTXAADEHPQOE-NRFANRHFSA-N	572.511	3.863	0	40	KHAB	
C[C@@H](C(=O)NCc1ccco1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222889892	ASRGMOMJYPKCAV-IBGZPJMESA-N	527.618	3.526	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223207732	PEHOGFYSSHWSDG-AREMUKBSSA-N	543.636	3.815	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223804212	KPYFQFKUGSWGMF-JOCHJYFZSA-N	554.109	3.847	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	223809778	JCAQNOWYTGUGEA-IBGZPJMESA-N	506.068	3.891	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223991999	OMEUAFAGHNWXTP-MHZLTWQESA-N	521.683	3.927	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccc2c(c1)OCCO2	224217584	NJRBIOVWGMSLGV-UHFFFAOYSA-N	523.611	3.573	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224497405	IHIHNYKAUDERKG-LJQANCHMSA-N	530.474	3.712	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224587548	KQTHVAWHAWYBBW-VWLOTQADSA-N	501.693	3.975	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224906042	LFUGBRHTHVLFTO-DEOSSOPVSA-N	547.718	3.830	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225276263	LBPXNSNVXNYPNK-JKSUJKDBSA-N	540.469	3.860	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1	225670078	HDTXETREIRGOSI-NRFANRHFSA-N	537.126	3.759	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225672150	IOSQXWBNTVSNTM-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	260881700	OKRAGKFXXXVHBL-AREMUKBSSA-N	585.698	3.774	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260901159	AEXLFSAQGSEKQQ-LJQANCHMSA-N	568.534	3.722	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	261016950	VMSGSLUPDVFYJY-QPPBQGQZSA-N	547.718	3.972	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(OC)cc3)n2CC)cc1	408595349	IEGYBLWFKSWADZ-MRXNPFEDSA-N	511.604	3.705	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc(C)c4C)CC3)C2)cc1Cl	408596907	UXOCXVFWKGONFV-FQEVSTJZSA-N	506.068	3.715	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1	408596957	VGOFFCMGUHJKQL-UHFFFAOYSA-N	525.593	3.772	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)sc2c1CCN(C)C2	408602026	BVLZBZYRWUEXHD-UHFFFAOYSA-N	531.631	3.804	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1ccc(Oc2ccccc2)cc1	408655228	LSZUVNQCIZBLTA-SFHVURJKSA-N	552.381	3.917	0	40	KHAB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1	408700328	DFQGYJHBKIIEIM-NRFANRHFSA-N	503.640	3.707	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OC)cc4OC)c(=O)n32)c1	408770052	SCNWWUMNLWLPGO-ZGOFBEGVSA-N	541.629	3.900	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c(Br)cc1OCC(=O)O	408873481	UQQJVAPLPLRALJ-IDUWFGFVSA-N	539.335	3.735	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cccc(OCC(F)(F)F)c3)c2=O)=N1	409050556	WXYAFQFIVMDOQA-FNGUVFISSA-N	502.514	3.739	0	40	KHAB	
COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(Br)c(OC)c(OC)c1	409055150	KDNNXBIEJHFZFB-YVLHZVERSA-N	521.389	3.623	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409101607	WNKHIWDRNYVWNL-YJADQXIJSA-N	603.539	3.542	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	409111285	CAPMGIVTFRVFLW-SADKCHQCSA-N	663.344	3.663	0	40	KHAB	
CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cn(CC(=O)NCCOC)c12	409138278	ZLDWBJPUODDOOP-XKZIYDEJSA-N	538.601	3.780	0	40	KHAB	
CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(CC(=O)N5CCOCC5)c5ccccc45)c(=O)n32)cc1	409157763	QGNGYUGAINGQMN-KOBOZNMDSA-N	630.792	3.722	0	40	KHAB	
COCCCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OC)c(Br)c2)C1=O	409237011	UOICJVNWJAQFIN-MDWZMJQESA-N	523.199	3.836	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl	409390838	LUDXOCHUZYDEKL-UHFFFAOYSA-N	586.110	3.655	0	40	KHAB	
COc1ccc2nc(N3CCOCC3)c([C@@H]3C4=C(CN(C(C)=O)C4=O)Nc4cccc5c4c3cn5C)cc2c1	604419648	REQGFTJRVFCFIQ-SANMLTNESA-N	523.593	3.772	0	40	KHAB	
Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c(C)c1	891244	ZVFRPCCXDFZWRU-UHFFFAOYSA-N	522.671	3.837	0	40	KHAB	
COC(=O)C1=C(N)n2c(s/c(=C\c3ccc(Cl)cc3Cl)c2=O)=C(C(=O)OC)[C@H]1c1ccc(Cl)cc1Cl	2590022	QJMNZMLAJOPESW-UGIZUQJLSA-N	586.280	3.774	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CCN(C(C)C)C2	3007158	LYVNYHMTSWMPSD-UHFFFAOYSA-N	505.662	3.728	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1OC	6074924	XINMTLBQWCVUFT-VWLOTQADSA-N	550.591	3.774	0	40	KHAB	
COc1cccc(N2CCN([C@H](c3cc4cc(OC)c(OC)cc4[nH]c3=O)c3nnnn3C3CCCC3)CC2)c1	6176948	LJCZAXCRNWUWOX-HHHXNRCGSA-N	545.644	3.567	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)cc2c1	6282700	XMVAWELRKDMEQI-RPLLCQBOSA-N	514.630	3.746	0	40	KHAB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(OC)c(OC)c2)c1	6924481	HNZMZJAJKMXTQS-SANMLTNESA-N	605.673	3.563	0	40	KHAB	
COc1cc([C@@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCO)cc(Br)c1O	8845171	JDVQDEOKXABQIF-LJQANCHMSA-N	508.756	3.758	0	40	KHAB	
CCOC(=O)c1cc(Cl)c(OCC(=O)N2CCCc3cc(S(=O)(=O)N(C)C)ccc32)c(Cl)c1	12985564	IBEMELPIBYEQNP-UHFFFAOYSA-N	515.415	3.779	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)cc1C	22247419	QMUUMVDUWFUHSX-RUZDIDTESA-N	525.646	3.771	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1ccccc1	22306401	SCNKXERWHPTTQV-LJQANCHMSA-N	516.641	3.562	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C	25767243	DKMMWLNUKOPPMW-UHFFFAOYSA-N	521.683	3.948	0	40	KHAB	
COc1ccc(S(=O)(=O)N(Cc2ccc(Sc3ccccc3)o2)[C@@H]2CCS(=O)(=O)C2)cc1F	41154403	NSPCNJWLWLHVLA-MRXNPFEDSA-N	511.618	3.957	0	40	KHAB	
Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59852075	XGSFNOWFMRWHFY-UHFFFAOYSA-N	557.694	3.666	0	40	KHAB	
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)cc1	59858030	NGOVYEBUIVZMES-UHFFFAOYSA-N	526.011	3.993	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1	59929337	XAXNIWBXDOYANM-SANMLTNESA-N	549.693	3.575	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1	60015868	ZTEYBEUBXFSCTK-UHFFFAOYSA-N	552.074	3.869	0	40	KHAB	
Cc1cccc(OCC(=O)N2CCN(c3oc(-c4ccco4)nc3S(=O)(=O)c3ccccc3)CC2)c1	64789744	YNCNCLAKNWAUJR-UHFFFAOYSA-N	507.568	3.803	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	70700737	IIHRBBSXOWQSNC-JLMYGFKKSA-N	526.980	3.998	0	40	KHAB	biogenic
CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)co2)s1	97990828	KWZOFQIWWZCIMQ-UHFFFAOYSA-N	564.667	3.526	0	40	KHAB	
C[C@]1(C2=NO[C@@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@H]23)NC(=O)N(c2ccc(Cl)cc2Cl)N1	100913204	PBCOIJSATMQQKO-GXZWQRSESA-N	606.776	3.663	0	40	KHAB	
COC(=O)c1sc(NC(=O)COC(=O)C[C@H](NC(N)=O)c2cccc(Oc3ccccc3)c2)c(C(=O)OC)c1C	103061163	JRTCOUXBULDQCL-IBGZPJMESA-N	569.592	3.703	0	40	KHAB	
NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1	150400283	FLGBSYMREYCOMH-BIRDSSBUSA-N	813.013	3.590	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1	222880778	MYJSNAUHMLFNGW-HXUWFJFHSA-N	544.073	3.750	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)cc1	223078724	NFHIBVCKPOAUFH-QFIPXVFZSA-N	595.718	3.994	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223747555	PIIXACDPKYPNTC-NDEPHWFRSA-N	567.708	3.636	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)s1)c1ccc(Cl)cc1Cl	223840974	LWYGUBOORBKVPT-UHFFFAOYSA-N	562.482	3.683	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224906247	IILQWVUEBVIKQW-SANMLTNESA-N	547.718	3.830	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224940374	QWJXYZIQNWTJLE-SANMLTNESA-N	543.636	3.896	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224986192	HVYRFBPQDJOOPQ-QZTJIDSGSA-N	524.481	3.547	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225191649	NOWNFDAAKTZJTD-JKSUJKDBSA-N	516.010	3.716	0	40	KHAB	
CC(C)(C)c1ccc(-c2noc(CNC(=O)CCCN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)n2)cc1	225290757	KSMIGSLLTILFLI-UHFFFAOYSA-N	528.631	3.668	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225738965	VWYSYNLVMJIQKH-MUUNZHRXSA-N	550.725	3.712	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1C	260972849	JIYWXEBNPAZRKG-HXUWFJFHSA-N	503.640	3.685	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	261003328	FRDNXCGWQDASOQ-MOPGFXCFSA-N	538.508	3.856	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408752997	NBNSDDIHESAYLK-YZIPPPLESA-N	692.700	3.976	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1ccccc1	408757252	WZNRRZLQLXFTEK-UXAZKMGBSA-N	524.598	3.707	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409033927	MJBSPPQMPWMFQU-ASZHOJRSSA-N	689.581	3.919	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Br)c1OCC(=O)OC	409108333	WDDUCTVHEPKXCW-RQZCQDPDSA-N	507.312	3.632	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	409160467	YRCPAVPFIRPVOY-SQRDCTCHSA-N	653.757	3.954	0	40	KHAB	
O=C(CN1C(=O)N/C(=C/c2cc(Br)cc(Br)c2O)C1=O)Nc1ccccc1F	409210945	LTRSMZVWHAYENR-MKMNVTDBSA-N	513.117	3.588	0	40	KHAB	
COC(=O)C[C@H](c1cc(OC)c2c(c1)OCO2)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O	524731603	DIPBJUHFOKDGMF-XGCWNURASA-N	537.521	3.761	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC)cc1	575443527	WNVSKDKSNQOYLG-LWUPDDLQSA-N	501.608	3.689	0	40	KHAB	
COc1ccc(C(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)cn1	585282825	BAVJZXCROXIKIJ-NDEPHWFRSA-N	507.562	3.568	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccc(C)cc2)cc1Br	656603	FTXSXJZEDMYIHP-UHFFFAOYSA-N	504.406	3.673	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N	6445468	CRYBUHCQVIOAIA-HSZRJFAPSA-N	532.601	3.958	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(=O)c4ccco4)c3)c(=O)n2[C@@H]1c1ccccc1	8401251	LVXSFNIBXHPJSK-GOOXQAOHSA-N	514.559	3.611	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n2[C@H]1c1cccc(OC)c1OCC	8452406	YDSWSBIBVKRXNF-NLZIUFDSSA-N	522.623	3.523	0	40	KHAB	
COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3cc(OC)c(OC)c(OC)c3)n(C)n2)cc1OC	8635507	LEPDNNZUZROFIG-BWAGFHJFSA-N	550.656	3.738	0	40	KHAB	biogenic,in-vitro
Cc1ccc(CN2C(=O)N=C(O)[C@]3(Cc4c(nc5ccccn5c4=O)N4CCc5ccccc5[C@@H]43)C2=O)cc1	9014320	KYTREBDKEQELLN-AYWVHJORSA-N	519.561	3.768	0	40	KHAB	
CC[C@H](Sc1nc2ccccc2c(=O)n1CCCC(=O)NCc1ccco1)C(=O)NCc1ccco1	9473357	TYZOPOKZWFDCSK-QFIPXVFZSA-N	508.600	3.866	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	10110266	CHRSXMCUIPYVIS-UHFFFAOYSA-N	528.627	3.665	0	40	KHAB	
CCCCn1c(SCn2nnc3ccccc3c2=O)nc2cc(S(=O)(=O)N3CCCCC3)ccc21	13145421	ZWCJYAJWQDTIMO-UHFFFAOYSA-N	512.661	3.866	0	40	KHAB	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O	15721257	WVSBQFKNHQTXCY-XZOQPEGZSA-N	513.591	3.604	0	40	KHAB	
Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)cc1	20097848	VBJPXDNIFLRHCX-HSVJZKSBSA-N	501.624	3.692	0	40	KHAB	
O=C1[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1	20440358	IIPXIDATKIXOBE-VDNWNZSNSA-N	504.743	3.673	0	40	KHAB	
COc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	20459177	FUSDCLAVAALNCO-UHFFFAOYSA-N	514.600	3.541	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	60060641	KVJMZCZDBZUGJB-QGZVFWFLSA-N	590.551	3.967	0	40	KHAB	
O=C(NC(=S)Nc1c(I)cc(I)cc1C(=O)O)c1cccs1	100008708	MYNAJSGTEYLPIJ-UHFFFAOYSA-N	558.160	3.782	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	100335801	WGQMPTPEYMJDLL-HLADLETHSA-N	573.650	3.522	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CCc2nnc3n(Cc4ccc(C)cc4)c(=O)c4ccccc4n23)CC1	101023978	XCZMLWUHXCNNJO-UHFFFAOYSA-N	536.636	3.691	0	40	KHAB	
COc1ccc([C@H](c2c(O)nc(=S)n(C)c2O)c2c(O)nc(S)n(C)c2=O)cc1CN1CCCC[C@@H]1c1cccnc1	102881792	IMVLJCOTTWESCM-CTNGQTDRSA-N	608.746	3.960	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222562046	RPFFIHWNUSQLJI-XMMPIXPASA-N	562.063	3.640	0	40	KHAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc(OC)c1OC	222713205	CJLLPWDARALQQL-UHFFFAOYSA-N	518.563	3.690	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222956183	OGYUFOSZEDOYJK-AWEZNQCLSA-N	537.963	3.817	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	223020629	DAKGSDMNJWIAAC-VWLOTQADSA-N	511.619	3.883	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1	223020714	IZMDIJYBVDOHDH-MFMCTBQISA-N	577.747	3.853	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223161008	CZNKLIQRRSZUBN-RTBURBONSA-N	538.508	3.856	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223602520	JTOLAJKECIJGLS-NRFANRHFSA-N	554.109	3.845	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223779367	AESSWQZBFNTWQQ-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223847357	PPGLSORWJFUZQX-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224003597	BLYWJHMAXJPWOI-SFHVURJKSA-N	543.608	3.814	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(F)cc1	224032637	QSWWUGLCCPJIQC-OAQYLSRUSA-N	571.671	3.982	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(=O)(=O)c1ccc(C)cc1	224546990	IWVZEUQUSLHRDG-UHFFFAOYSA-N	537.682	3.656	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224660861	UPTOVIDHBLSIFR-VWLOTQADSA-N	501.693	3.975	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224952222	GDIGJEYQXYODKZ-AREMUKBSSA-N	565.667	3.915	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225086998	JXTJIPSNQKIAAT-FCHUYYIVSA-N	545.702	3.644	0	40	KHAB	
COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)ccc1NS(C)(=O)=O	225421857	HJQACXMMHDCBGF-GKVQRAMASA-N	527.672	3.619	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	225444118	AADQTHPQLBXMQN-LJQANCHMSA-N	544.471	3.808	0	40	KHAB	
O=C(NCc1ccco1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	225546103	WMZWQLDRTGGJFX-KRWDZBQOSA-N	501.992	3.902	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225682195	FPFFMPROQCPLDL-QRWLVFNGSA-N	540.469	3.860	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)c2)n1	226084259	WYDGLELJNUYURE-UHFFFAOYSA-N	508.531	3.703	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@@]3(C)C=C[C@]21O3	227140815	LRCFXTJGRZHGOK-QCFCARSOSA-N	528.074	3.673	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@H]2[C@H](C(=O)Nc3ccccc3)[C@@]3(C)C=C[C@]21O3	245229886	IBMKJQDYGWCIDC-VNLAQVAWSA-N	508.018	3.934	0	40	KHAB	
CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@@H]2O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N21	248165640	ZOBUOKPWCAUBFK-XEPLQJLLSA-N	638.607	3.873	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N3c4ccc(Br)cc4C[C@@H]3C)C2)c1	260728429	BCRUZJGUNXKXEU-HOTGVXAUSA-N	523.449	3.845	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1C	260743059	NONFTZMNYGTMBL-OUTSHDOLSA-N	577.703	3.557	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260955423	KLNHIQQBHOWGPJ-UUOWRZLLSA-N	519.639	3.516	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408682363	GEIRFWLVNCCHII-CYELZPNWSA-N	539.426	3.882	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408757769	BTZOZOGYXFIARP-QFDNUGPTSA-N	542.613	3.658	0	40	KHAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N4CCOCC4)c4ccc(Br)cc34)NC2=S)cc1	409139296	ABPHNRLWCPNZHN-XKZIYDEJSA-N	569.481	3.924	0	40	KHAB	
CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)C2=O)ccc1Cl	409197745	NVLZZMIRUWNZQC-OYKKKHCWSA-N	632.091	3.828	0	40	KHAB	
CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)Cn2cncn2)Cc2cc(-c3cccnc3)ccc21	643566084	PLXIGCAVEUMXSN-UHFFFAOYSA-N	523.641	3.628	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)Cc1nnnn1Cc1ccccc1)OCCO3	1373853	KBYZICUYBHDGJR-UHFFFAOYSA-N	500.584	3.598	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	3209404	XIHIPJIEBXRDLX-HUUCEWRRSA-N	514.385	3.650	0	40	KHAB	
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1	3304236	YUVNUGNMGYNRQT-UHFFFAOYSA-N	516.597	3.638	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1	6601566	VEZJKVKZLSBAQU-HSZRJFAPSA-N	521.643	3.978	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](c2ccc(F)cc2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1	6973622	YQZKNDMWHNPVQM-DEOSSOPVSA-N	547.612	3.672	0	40	KHAB	
Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@]2(C)O4)no1	8672567	VNHKCEKJZJZVKW-HLSUJQSVSA-N	539.032	3.765	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(=O)OC)cc1	13031889	MGOZOGYKARXVLP-VWLOTQADSA-N	516.602	3.636	0	40	KHAB	
COC(=O)c1c(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)sc2c1CCCC2	13572371	CYTRJZFTWDCKBY-CABCVRRESA-N	517.698	3.651	0	40	KHAB	
Cc1c(NC(=O)CSc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)c(=O)n(-c2ccccc2)n1C	13579770	GDHIPDSOMVNVRR-SZPZYZBQSA-N	502.596	3.671	0	40	KHAB	
COc1ccc(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccccc2)cc1OC	20234172	YFPWAAMGYBQUBY-UHFFFAOYSA-N	500.642	3.949	0	40	KHAB	
Cc1cccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2F)c1C	59671422	HMTIBKPKSKTWAD-IEBWSBKVSA-N	526.453	3.919	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)cc2)c1	59883458	OGAPSCVJQAWDTP-UHFFFAOYSA-N	587.598	3.928	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1	60028124	XSMQHQVUENQREN-UHFFFAOYSA-N	572.547	3.660	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1N	100284635	WXZJWXLFTCNVJK-HSZRJFAPSA-N	535.576	3.803	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc(C(F)(F)F)c1	100294689	BTHGTYQWBBMRQT-LIUNAHPGSA-N	581.613	3.992	0	40	KHAB	
O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccc(OC(F)F)cc4)C[C@@H]3c3ccccc3)[C@H]2C(=O)N1c1ccccc1	102001915	DDNBIKIMHZHHII-PZUNEJSGSA-N	544.518	3.959	0	40	KHAB	
O=C(CNc1ccccc1C(=O)Nc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	103006881	BOXNDIPUMOMCHI-UHFFFAOYSA-N	529.018	3.664	0	40	KHAB	
Cc1c(NC(=O)CSc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)c(=O)n(-c2ccccc2)n1C	113627890	GDHIPDSOMVNVRR-VXKWHMMOSA-N	502.596	3.671	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1	216251897	NSJXUOIGSIPRAL-UHFFFAOYSA-N	570.133	3.704	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222899583	SKAKZKMPRRKXQJ-QGZVFWFLSA-N	527.609	3.982	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	222906228	PMGRWBXIQBZYGI-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223077894	JMZUQMPNAVFODV-GDLZYMKVSA-N	614.164	3.906	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223390444	AAPWQHFRKUPZQD-SANMLTNESA-N	557.116	3.729	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223478813	ZTPOUTHXQNZGEL-HHHXNRCGSA-N	553.656	3.571	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223554642	KLJSYLSKRXWZBL-JOCHJYFZSA-N	517.692	3.618	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC	224652342	DVEYYZHXEBAVJT-SFHVURJKSA-N	552.093	3.599	0	40	KHAB	
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C(=O)NCCc3ccccc3)s2)c1	224894902	WMAHSSMTIMAPIO-UHFFFAOYSA-N	521.624	3.872	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225679792	IHUNNZIBZPGVEM-QFIPXVFZSA-N	517.692	3.800	0	40	KHAB	
O=C(C[C@H]1CN(C(=O)CN2CCCCCC2=O)CC[C@@H]1Oc1cccc(Br)c1)N1CCCCC1	257320907	VZFBKOYBNIZQMC-REWPJTCUSA-N	534.495	3.850	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1Cl	260740165	LQQNZOPBAHDHGT-JIPXPUAJSA-N	584.094	3.860	0	40	KHAB	
Cc1cccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C	260747672	OPRFYJCCSYXFCP-HSZRJFAPSA-N	501.693	3.834	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	260762254	OZGUSLQQBCYZQH-RUZDIDTESA-N	586.110	3.653	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	261015666	HNQKICLSQYGVKD-RBUKOAKNSA-N	568.534	3.946	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)cc1	408654153	JUXOAVTZZWSIFU-RUZDIDTESA-N	571.630	3.837	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408751759	BGGSFLIXTDLDHS-WSDUQJHMSA-N	519.804	3.530	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1	409022045	IHVATCNPJJLYGX-UHFFFAOYSA-N	513.443	3.986	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)ccc1OCc1ccc(C(=O)O)cc1	409220969	IQTRCLNKNQXFOK-HYARGMPZSA-N	545.548	3.903	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCOC)S(=O)(=O)c2ccc(Cl)cc2)cc1	409257766	SDHHYSDZIKWQCM-UHFFFAOYSA-N	546.045	3.949	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)c1	409370619	BINVKHVNQUCHLA-UHFFFAOYSA-N	537.638	3.556	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1OC[C@@H](N)C(C)C)C(=O)O	2037879537	BZKUOMYRXQBSLH-RVTRJAIUSA-N	518.054	3.659	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1	886053	KVFTYYZSTQSXQL-SANMLTNESA-N	532.576	3.910	0	40	KHAB	
CC(C)[C@@H]1Cc2c(sc3c2c(=O)n(Cc2ccccc2)c2nnc(S[C@H](C)C(=O)N4CCOCC4)n32)CO1	1248835	MQCRPFBBKCVLQF-XLIONFOSSA-N	553.710	3.591	0	40	KHAB	
Cc1ccccc1[C@@H](C(=O)NC[C@H]1CCCO1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	1341878	ATDYOEGZTRVIGF-PIKZIKFNSA-N	527.581	3.538	0	40	KHAB	
CCOC(=O)[C@@](NC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(SCC)s2)cc1)(OCC(F)(F)F)C(F)(F)F	3991800	GGRIYVFNNRBOPN-QGZVFWFLSA-N	611.568	3.973	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4nc5ccccc5s4)CC3)cc2c1	6015042	XVNAWMUGGMCXGU-QHCPKHFHSA-N	530.658	3.800	0	40	KHAB	
COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n12	8455233	IIKIHSZGLBORHX-BKNYOABWSA-N	506.967	3.772	0	40	KHAB	
Nc1ncn([C@@H]2O[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)c(=O)n1	8627912	CIRKPJGDYABOIH-YIPNQBBMSA-N	514.582	3.506	0	40	KHAB	
CC1CCN(S(=O)(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)c3cccc4c3c2SC4=O)CC1	8833762	ZVYHHMDBYBYDQC-UHFFFAOYSA-N	508.687	3.927	0	40	KHAB	
Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	9193718	RQEQWFBTWHXFPJ-YWEHKCAJSA-N	515.589	3.944	0	40	KHAB	
C[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C2CCCC2)cc1	13497025	IESVOILYQKMGQZ-FQEVSTJZSA-N	519.689	3.822	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1OC	17376759	VQBXKGHHTZMXLH-RLWLMLJZSA-N	537.638	3.565	0	40	KHAB	
COc1ccc([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	20483533	FQEIEYMDXSHZTJ-KRWDZBQOSA-N	502.564	3.924	0	40	KHAB	
COc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccc(C)cc2)cc1OC	22431409	LDUIUNPLOQVEKO-UHFFFAOYSA-N	520.611	3.710	0	40	KHAB	
COCCNC(=O)c1ccc(Cn2c(SCC(=O)Nc3ccccc3C)nc3ccccc3c2=O)cc1	33058693	KIRFIYJRRWVUPY-UHFFFAOYSA-N	516.623	3.860	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C)c(Cl)c3)S(C)(=O)=O)cc2)c1	59888253	PTFMYSOOKCVGKD-UHFFFAOYSA-N	568.073	3.871	0	40	KHAB	
COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c(OC)c1OC	60028159	DDAYOYMSOLRMFO-UHFFFAOYSA-N	531.458	3.877	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3cc(Cl)ccc3Cl)S(C)(=O)=O)cc2)n1	60028791	YJUYQXQQUCFEID-OAHLLOKOSA-N	572.496	3.994	0	40	KHAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)c2C(=O)OC)C1	97963523	QBJGHMJLFZBAGV-UHFFFAOYSA-N	549.671	3.722	0	40	KHAB	
O=S(=O)(c1cccc(NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1)N1CCCCCC1	97981304	QCWVGXFNOVGKAE-UHFFFAOYSA-N	573.162	3.735	0	40	KHAB	
O=C(CSc1nnc(SCC(=O)[C@H]2C=C3C=CC=C[C@H]3OC2=O)s1)c1cc2ccccc2oc1=O	98044764	HJBXJQCLUFDDAY-DNVCBOLYSA-N	524.601	3.875	0	40	KHAB	
COc1cccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1	100310225	UCJIBAXWQQNBQW-HSZRJFAPSA-N	539.633	3.805	0	40	KHAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@H](C)n4nc(C(F)(F)F)c(Cl)c4C4CC4)[C@H]3SC2)s1	102102681	KQALXJNXEZKZFR-HNSSDMNUSA-N	609.077	3.685	0	40	KHAB	
COc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)cc1	102611086	KDGQNMZRWCALCE-UHFFFAOYSA-N	528.634	3.754	0	40	KHAB	
C[C@H]1CN(Cn2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n([C@@H](C)c3ccccc3)c2=S)C[C@@H](C)O1	102992154	YTVMVAKZOSDDHM-BDTNDASRSA-N	557.742	3.778	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3n[nH]c(=O)c4ccccc34)ccc2N2CCCCC2)cc1	103050184	OVJQPUNRULVLLW-UHFFFAOYSA-N	533.610	3.975	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222474454	QUYXYUBPYHFGBD-QFIPXVFZSA-N	538.508	3.856	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1	222590176	DLWLFJZDOKZCAP-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222677425	ICDKKQSHURUGHK-VWLOTQADSA-N	605.530	3.587	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	223004716	HHMVYHBBBLUMPP-INIZCTEOSA-N	544.899	3.730	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223009248	UVSAJQSVPWFQLG-MHZLTWQESA-N	521.683	3.615	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223072473	UEKKWGQLOHTUSR-SFHVURJKSA-N	524.083	3.755	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223127665	KVUWLIDVEWYOTC-NRFANRHFSA-N	517.692	3.616	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223180104	OFCBETWOCOMOEV-ZWKOTPCHSA-N	571.513	3.533	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223301578	UVONNJPRTLNXEA-FQEVSTJZSA-N	514.475	3.930	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223342531	MWAUTRWRCMQASA-NVQXNPDNSA-N	547.677	3.694	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223383177	KIYIANPVJFZTEH-NRFANRHFSA-N	512.047	3.967	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223766669	SVHKJOQKFIFRTC-INIZCTEOSA-N	516.010	3.718	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223809864	OHERAFOUDUYGCM-NRFANRHFSA-N	515.676	3.636	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224072162	NILDYWRPTBKIGB-NRFANRHFSA-N	545.702	3.726	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O	224745816	QCWZCTNIRANCOL-MHZLTWQESA-N	521.683	3.926	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225025616	DZXATTGCVLZARL-QFIPXVFZSA-N	583.707	3.851	0	40	KHAB	
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1	225080996	QSKNMFKRJZZFQA-UHFFFAOYSA-N	534.015	3.903	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	225445970	DEGCJLVQBUFOBQ-LJQANCHMSA-N	604.523	3.825	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225472921	BRWJBLVLTZFYEP-PGRDOPGGSA-N	585.508	3.779	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225520055	CQMBNMWAELPEMZ-AREMUKBSSA-N	543.636	3.897	0	40	KHAB	
Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	245237488	KTQMOAFYOUHWPJ-AUSIDOKSSA-N	521.108	3.674	0	40	KHAB	
CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(S(=O)(=O)c3ccc(F)cc3F)C2)CC1	257290619	QDPYOAVJGSUBNF-VWLOTQADSA-N	542.048	3.632	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260922136	GUPQORLLDPUZOC-MBSDFSHPSA-N	541.089	3.814	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	260999923	RMPUZBZVDPFASG-ROUUACIJSA-N	512.047	3.886	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	261003372	SAJINTGCZFCWCC-GOTSBHOMSA-N	516.708	3.557	0	40	KHAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c(Cl)c1	408554008	BAADZGHMEJUJIJ-UHFFFAOYSA-N	500.448	3.718	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)c(Cl)c2)cc1	408635596	FPCAKBIZCCIUTC-UHFFFAOYSA-N	504.948	3.938	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccccc2Cl)C1	408673650	XIYJTNKRCQWTIC-NRQOLWRSSA-N	502.954	3.856	0	40	KHAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O	408681463	FHKBXCSKQYEHCW-KRWDZBQOSA-N	515.360	3.582	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)c(Cl)c1	408687577	PCPRKRFNCYGZIM-QDUHRBGYSA-N	513.377	3.894	0	40	KHAB	
COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc(C(=O)OC)c1	408701820	GHUXBKOAEXSBQO-UHFFFAOYSA-N	508.980	3.730	0	40	KHAB	
CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n21	409011481	FQPGDEXIFYBBOK-OGRZUZBBSA-N	566.676	3.539	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1cccc(OC)c1	409112211	KUGXSHSGGCZYRL-SNCOZNQQSA-N	572.042	3.920	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409174644	WFQPSSIUAUFTMG-UHFFFAOYSA-N	590.098	3.919	0	40	KHAB	
CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2C1=O	409182892	PGFCCQVMRGQEMC-DEOSSOPVSA-N	660.484	3.859	0	40	KHAB	
CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl	409366045	YQBFCOMZLYJWAE-KRWDZBQOSA-N	557.076	3.646	0	40	KHAB	
O=C1NC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(C(=O)Nc1cccc(F)c1)CC2	1548890424	PBYIHPWUXNRWRN-BVAGGSTKSA-N	644.672	3.860	0	40	KHAB	
Cc1ccc(OCCN(C)C(=O)[C@@H]2CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc3ccccc3C(=O)N2)cc1	1615086849	JXTOGVIFCFUKBS-IGBKUBFESA-N	608.780	3.817	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(=O)(=O)N(C)C)cc2)o1	901828	ROSGTPTYAPXWOU-NDEPHWFRSA-N	578.695	3.806	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@@H]1c1ccccc1OC	3768389	LOGJZBBZNSCMLS-GTWFGUSFSA-N	558.612	3.854	0	40	KHAB	
Cc1ccc(C(=O)OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@@H](OC(=O)c3ccc(C)cc3)[C@H]2OC(=O)c2ccc(C)cc2)cc1	5225555	NWSAPOVDIHNPRA-VNDOHOEKSA-N	612.635	3.976	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C(C)C)cc2)cc1	6190858	PMGMQWMFGLCQOY-XUZZJYLKSA-N	551.669	3.640	0	40	KHAB	
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1	6239917	WPASBMDLMNZCAK-UHFFFAOYSA-N	538.578	3.674	0	40	KHAB	
CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N1CCC[C@H]1C(N)=O	8387192	YCFCMPUJZHWFAP-LTXXGDHTSA-N	679.859	3.849	0	40	KHAB	
Cc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)sc2c1	9603812	RMHKMYBFADTCPH-OALUTQOASA-N	516.689	3.611	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccc(F)cc2)cc1	14155913	FALLALKDBKLTBJ-UHFFFAOYSA-N	515.582	3.908	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@@H](c3cc4cc(C)cc(C)c4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)c1	19941653	RTGSVFWRCXNACI-YWEHKCAJSA-N	527.673	3.839	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C3(c4nnnn4C4CCCC4)CCCC3)cc2c1	22928490	QTIRETCSCCWLAG-UHFFFAOYSA-N	535.693	3.632	0	40	KHAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	30860744	LMXFLEGNURVGCJ-OAQYLSRUSA-N	523.036	3.719	0	40	KHAB	
COc1cccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1	33335196	YEJNASGANIHTBI-OCEWKHMESA-N	511.603	3.891	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)c1OC	38145903	HRLOWXBXCCEVIB-ONOMSOESSA-N	571.634	3.721	0	40	KHAB	
CCc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(=O)(=O)c2ccccc2)cc1	59924202	JGPLONFOKFVDSE-UHFFFAOYSA-N	565.677	3.982	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl	59929495	KFSUOINFYYEPQX-DEOSSOPVSA-N	532.037	3.726	0	40	KHAB	
O=C(Cn1nc2nnc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n2c1=O)c1ccc2c(c1)OCCO2	72338748	ZQBTWSYHLUMQSR-UHFFFAOYSA-N	501.449	3.552	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)c(OC)c1	97959511	DIJNAVWHOMFPRO-VVOOWDFBSA-N	543.041	3.786	0	40	KHAB	
COc1c(S(=O)(=O)N2CCCc3ccccc32)cc(S(=O)(=O)N2CCCc3ccccc32)c(OC)c1OC	98042772	RNRFGZMJSYPZPD-UHFFFAOYSA-N	558.678	3.995	0	40	KHAB	
O=C(CSc1nnc(SCC(=O)[C@@H]2C=C3C=CC=C[C@H]3OC2=O)s1)c1cc2ccccc2oc1=O	98044763	HJBXJQCLUFDDAY-HNAYVOBHSA-N	524.601	3.875	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3)C2)cc1	100093376	QWULDWMJNWEIBW-HXUWFJFHSA-N	543.667	3.844	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1	103040444	VUDJWYJDEKNKMJ-UHFFFAOYSA-N	531.656	3.803	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cc1OC	108033857	RQJUJGWMUFGGSO-UHFFFAOYSA-N	573.693	3.956	0	40	KHAB	
C/C(=C\CC[C@H](C)[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5OC[C@@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@]35C[C@@H](O)[C@]12C)C(=O)O	118916806	LIFSGPPJRHEFEY-PCNGUYGHSA-N	620.824	3.639	0	40	KHAB	biogenic,in-vitro
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	222554156	FDANJSQOBVCUHZ-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222559046	CHCIOBDFFSUWOR-DEOSSOPVSA-N	532.037	3.631	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	222661596	FMMXQQHOKHHVJM-SANMLTNESA-N	602.551	4.000	0	40	KHAB	
CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222846053	FVHYPWGNKZDLSB-NDEPHWFRSA-N	549.693	3.707	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222946643	OXRSPBIGVMMLBY-SANMLTNESA-N	523.655	3.585	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223080759	CTWYUCGOYSBRHP-BVRKHOPBSA-N	656.201	3.675	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223149266	BRVAULPBALVFGW-SANMLTNESA-N	525.646	3.676	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223842910	LBAWWRJQUVTCNS-KRWDZBQOSA-N	510.031	3.721	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224302714	UDBVGWFKFRGZTK-HHHXNRCGSA-N	555.672	3.767	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224993363	PYNJYRLUAMLIJR-IBGZPJMESA-N	521.630	3.640	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260802747	PTDQDJHOXUKUIT-JOCHJYFZSA-N	529.703	3.944	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260880105	BWZUGLMKCVTGCK-OALUTQOASA-N	552.093	3.599	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	261033117	XPBXUTWOZFNBDD-XXBNENTESA-N	508.084	3.725	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccc(I)cc1	408591336	JSCDAESZAVCWJB-VIZOYTHASA-N	542.713	3.510	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1Cl	408617871	DUXNROIUDLAWOB-MRXNPFEDSA-N	500.448	3.716	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1	408623550	RUXFJVVUMTWCGO-UHFFFAOYSA-N	546.045	3.949	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1OC	408623566	XZOKIBKHMMVTQC-RMKNXTFCSA-N	553.656	3.896	0	40	KHAB	
COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)c1	408672076	YWDFZXGATNDNCW-GFCCVEGCSA-N	511.756	3.655	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1	408680993	VDTNECWMUSGANZ-UHFFFAOYSA-N	555.103	3.778	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(O)c(OC)c4)c(=O)n32)c(OC)c1	408980368	VWTYYYJLTJNCRC-MFCBUNOESA-N	557.628	3.605	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409094167	COZKJIRXEGGZAB-MGSPXPDISA-N	526.058	3.774	0	40	KHAB	
O=C(O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1I	409108105	RUJPJCGQMKMKOO-VIZOYTHASA-N	622.128	3.591	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc1OC	409201691	XHSYXNHNRFDYGU-RGZVIEDOSA-N	577.393	3.620	0	40	KHAB	
CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	409353195	YYEMKSLMNIKFQX-UHFFFAOYSA-N	508.387	3.964	0	40	KHAB	
O=C(CC[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	585148693	NNLVJGODDPUOMZ-IBGZPJMESA-N	501.534	3.502	0	40	KHAB	
COc1ccc(S(=O)(=O)CC(=O)N2CCC3(CCCCOC[C@@H]4CCCN4C(=O)c4ccccc4OC3)CC2)cc1	643564038	YESLCKPELQIWAM-DEOSSOPVSA-N	584.735	3.962	0	40	KHAB	
CCOc1cc(/C=C2\N=C(c3ccc(OC)cc3)OC2=O)cc(I)c1OCC(=O)OC	623312	XBNDFKUSHBNFQX-YVLHZVERSA-N	537.306	3.595	0	40	KHAB	
CCOC(=O)c1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1	922473	UMOMMADXVFEWDG-XMMPIXPASA-N	504.591	3.532	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)Cc1nnnn1Cc1ccc(F)cc1)OCCO3	1373942	SJUVGSFBRHDROV-UHFFFAOYSA-N	518.574	3.737	0	40	KHAB	
CC[C@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccc(F)cc3)C(=O)N12	2967264	RTFPJRRXKQXDGL-HRAATJIYSA-N	509.607	3.529	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2Cc2ccccn2)cc1	4762264	ULPQZTHOLKLSJV-QHCPKHFHSA-N	518.595	3.798	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N	6074452	QYJBDFFTOSWDHF-LJQANCHMSA-N	518.014	3.915	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(F)cc2)c1	6134497	LRAPOGPNESWUGH-NRFANRHFSA-N	513.595	3.522	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	6227584	RHGFOECFQCQVMF-GVMLUORFSA-N	575.599	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	8443564	XRXBZEOSLTWRSX-GVMLUORFSA-N	574.611	3.774	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12	8876377	UXHFXBHPLBSSST-NSVAZKTRSA-N	506.606	3.892	0	40	KHAB	biogenic
COc1ccc(N2C(=O)[C@@H]3[C@@H]4C=Cc5ccccc5N4[C@H](C(=O)c4ccc(OC)c(OC)c4)[C@@H]3C2=O)cc1	9089704	LNQMEVYMPUUNFU-FDBFMKMFSA-N	510.546	3.985	0	40	KHAB	
CCCNS(=O)(=O)c1cc(C(=O)Nc2ccc(I)cc2)ccc1N1CCCC1	10009880	HNFSCHKFLQCGOO-UHFFFAOYSA-N	513.401	3.832	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc(Cl)cc2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1N	12704504	YSWJUTILXADVRV-GOSISDBHSA-N	504.037	3.986	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@H](CC(C)C)C(=O)NC[C@H]3CCCO3)n2)cc1	12706106	UIXLEBSSULPPAF-ZJSXRUAMSA-N	508.598	3.531	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)c2cc3c4c(c2)CC(=O)N4CCC3)c1	13026912	CNLRUIGMRZGCLR-UHFFFAOYSA-N	519.575	3.946	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)C2CCCC2)cc1	13033587	HIUNFIPKRGSMTB-UHFFFAOYSA-N	504.591	3.534	0	40	KHAB	
C[C@H]1CCc2c(sc3nc(COC(=O)[C@H]4CCCN4S(=O)(=O)c4ccc(Cl)cc4)[nH]c(=O)c23)C1	14359872	XJEOCPKKRIAVPM-SUMWQHHRSA-N	522.048	3.659	0	40	KHAB	
COc1ccc(OC)c(-c2cs/c(=N\c3cccc(S(=O)(=O)N(C)C)c3)n2C[C@@H]2CCCO2)c1	15911665	VKRDEACEDVZGHO-LYEHZDMLSA-N	503.646	3.896	0	40	KHAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)S(C)(=O)=O)cc1	20061011	XVKBMZWSXFXJRI-SFHVURJKSA-N	517.629	3.598	0	40	KHAB	
Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21	33556208	LOFXXYCHBQBDNW-UHFFFAOYSA-N	511.051	3.787	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(=O)(=O)Cc4ccccc4)c4ccccc4O3)cc2)n1	59852886	JCMJGTBTVMSQOT-AREMUKBSSA-N	593.687	3.630	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1-n1ccnc1	60060727	QNFKLVXTWXGWCU-UHFFFAOYSA-N	572.428	3.989	0	40	KHAB	
Cc1coc2c(C)c3oc(=O)c(CC(=O)NCC(=O)N[C@@H](C(=O)N[C@H](CSCc4ccccc4)C(=O)O)C(C)C)c(C)c3cc12	97956966	BLPIGZFOGFOQRR-LEAFIULHSA-N	635.739	3.767	0	40	KHAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2-c2ccc(OC)cc2)cc1	97963315	GBANPOPLEQLEGM-UHFFFAOYSA-N	529.622	3.896	0	40	KHAB	
CCN(C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)[C@H]1CCS(=O)(=O)C1	97979445	BCBBAMSCGUFKOM-OTOIZHKDSA-N	533.606	3.878	0	40	KHAB	
CC1(C)[C@@H](C(=O)OC[C@H](O)CN2CCN(C/C=C/c3ccccc3)CC2)CC[C@]1(C)C(=O)OC[C@H](O)CN1CCN(C/C=C/c2ccccc2)CC1	97997133	IQISTGJVJKTXQY-SYKKNCJSSA-N	716.964	3.899	0	40	KHAB	
O=C(NC(=S)Nc1nc2ccc(N3CCOCC3)cc2s1)c1ccccc1I	100387224	BWUMSAKQRZLXQD-UHFFFAOYSA-N	524.409	3.864	0	40	KHAB	
O=C(O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccc(F)cc2)c2sc(=O)[nH]c2S[C@H]31	100922547	HUQSDAGSVNPKPE-AFWONKAMSA-N	516.616	3.694	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2CCN(c3ccccc3OCC)CC2)cc1	102975939	HVSKDEKZBMQMBF-MUUNZHRXSA-N	549.693	3.948	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccc(Cn3c(SCC(=O)NC[C@@H]4CCCO4)nc4cc5c(cc4c3=O)OCO5)cc2)cc1OC	150444686	MUCXEJWLZQNECO-DEOSSOPVSA-N	660.749	3.551	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cccc(Cl)c3C)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	215851531	NMJLPFVBGWOSDX-UHFFFAOYSA-N	576.140	3.994	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	222612360	FGVUZYUVWOIGQG-GFCCVEGCSA-N	524.829	3.715	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	222870363	ZXYBOCYWSBDCSG-RUZDIDTESA-N	525.671	3.946	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223126432	KGGOMSSIYYMMPJ-MHZLTWQESA-N	579.719	3.780	0	40	KHAB	
Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c(C)c1	224367040	XUGJYWVOPADOOS-UHFFFAOYSA-N	509.466	3.803	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224665067	XTSIDMACDKUMHH-NRFANRHFSA-N	543.686	3.828	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224718170	WSGLXTGSDKMZDW-QGZVFWFLSA-N	554.482	3.830	0	40	KHAB	
C[C@H](CNC(=O)CCCN(c1ccc(I)cc1)S(C)(=O)=O)c1ccccc1	224723362	BZRBXCUBNHAECW-MRXNPFEDSA-N	500.402	3.757	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	224827577	AZZWJHOSQXRLDN-FQEVSTJZSA-N	503.640	3.766	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224990148	OOWKPJSHDXXEJT-HXUWFJFHSA-N	611.546	3.966	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225006435	YYZGYGIHNPYALG-LEWJYISDSA-N	503.665	3.573	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225025995	ZTIMFJYYEANHLI-RBUKOAKNSA-N	538.508	3.856	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225156696	SODCRSUUDKFVHN-LEWJYISDSA-N	537.126	3.902	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	225417211	OFAUGMIQLBBTRQ-RUZDIDTESA-N	517.692	3.883	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	225492244	AIMNBNSOFWAQNK-INIZCTEOSA-N	544.899	3.812	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225506790	FGLOHHOVSAXGKL-RUZDIDTESA-N	528.074	3.801	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225579994	HDDBNJQUWMSVKU-VWLOTQADSA-N	528.074	3.801	0	40	KHAB	
CCN(CC(=O)Nc1cc(-c2csc(NC)n2)ccc1OC)S(=O)(=O)c1ccc(OC)c(C)c1	226076846	DCFZNKKYZICLKO-UHFFFAOYSA-N	504.634	3.827	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)Oc3cc(C)ccc32)cc1	260826463	BDWDYTGKQFIFGE-HFJWLAOPSA-N	524.595	3.609	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260926744	VEQLNMJQMLVULB-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)c(Cl)c3)cc2)cc1	408554772	UHOMONMKNCRKDA-UHFFFAOYSA-N	504.948	3.954	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1	408660746	VFCSXHZNMZFVBD-OAQYLSRUSA-N	537.613	3.616	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408689168	RMFMSIMXYQGQGR-VYBJBIKXSA-N	546.620	3.624	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408821809	KIHATNFXSWIHBX-XSZPGNIMSA-N	552.649	3.611	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1I	409033657	FZGINLOOGSQJPB-UIFFJVJYSA-N	890.487	3.900	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C3\C(=O)Nc4ccc(C)cc43)c2=O)=N1	409117292	OBEGYUXQCOAARC-VFJWVMJUSA-N	512.616	3.566	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OS(=O)(=O)c1ccccc1	409155620	LXROWRGPJUOLCG-FMCGGJTJSA-N	568.585	3.867	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc(I)c1OCC(=O)OC	409265783	PENKVJPYKDQCLN-WOJGMQOQSA-N	602.447	3.537	0	40	KHAB	
O=C(O[C@@H]1C(=O)N(c2ccc(I)cc2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1	409298368	ZFNDSJDNXTVIJA-PMACEKPBSA-N	541.297	3.616	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	409342319	BNHWSMOTOJWLBX-UHFFFAOYSA-N	549.646	3.699	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1Cl)C(=O)NCc1ccccn1)c1ccccc1Cl	409381446	GZXMQWBHHNVOHF-PMACEKPBSA-N	517.321	3.540	0	40	KHAB	
C[C@@]1(N(CCNS(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)c2ccc3ccccc3c2)CCS(=O)(=O)C1	575420229	ATRHVIOIMLTLCV-HHHXNRCGSA-N	572.730	3.539	0	40	KHAB	
CCc1nccn1CCCOc1ccc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)cc1OC	585272935	PLZHJVXAEWNVSZ-MUUNZHRXSA-N	513.610	3.705	0	40	KHAB	
COc1ccc(-c2nnsc2C(=O)N2CCC3(CCCCNC(=O)c4ccccc4OC[C@@H](C)NC3=O)CC2)cc1	643560786	IAEJHPLIANIEKP-HXUWFJFHSA-N	577.707	3.934	0	40	KHAB	
Cc1cccc(C(=O)Oc2ccc([C@H]3c4c(n(C)c(=O)n(C)c4=O)N=C4c5ccccc5C(=O)[C@@H]43)cc2)c1	1302320	SYDLZDUBIDAHPS-DHIUTWEWSA-N	505.530	3.690	0	40	KHAB	
O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCOCC2)cc1)NCc1ccccc1Cl	3052372	RCVXTDSAAQGLHW-UHFFFAOYSA-N	549.052	3.920	0	40	KHAB	
CCOCCCN(CC(=O)Nc1c(C)cccc1C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	6600018	SXPRPBHMJYHBEO-UHFFFAOYSA-N	565.758	3.924	0	40	KHAB	
COc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2c2ccc(F)cc2)cc1	9392280	VFUUMAWAGNRMAT-HSZRJFAPSA-N	503.577	3.746	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2sccc2C)cc1	12480495	BLZLBRSBLSDEEK-SQJMNOBHSA-N	519.627	3.880	0	40	KHAB	
O=C(NCC(=O)N(CCc1ccccc1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1	12489169	MZNQQLAKTYBWSI-JYFHCDHNSA-N	505.640	3.586	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccco2)cc1	12716247	IEDSWDOAUKQDDX-QHCPKHFHSA-N	506.563	3.528	0	40	KHAB	
COCc1nn2c3c(nnc2c1-c1ccccc1OC)C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C3	13639398	RHCKFFGKCLJLPZ-OAHLLOKOSA-N	504.543	3.885	0	40	KHAB	
CN(c1cccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O	16044153	LFTLSZDQVCIQGB-UHFFFAOYSA-N	508.021	3.570	0	40	KHAB	
COc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]23)ccc1O	18180805	UBCBUPVTRIWICX-BFYDXBDKSA-N	519.398	3.709	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc(C(=O)c4ccc(Cl)cc4)cc3)CC2)cc1	19908907	XVXGAPQOHGCXRX-DEOSSOPVSA-N	529.058	3.626	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCN(Cc3ccccc3)CC2)cc1	22871708	JMONGPCZKVMROL-LJAQVGFWSA-N	535.652	3.787	0	40	KHAB	
CC(=O)c1cccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(Br)cc3)c2=O)c1	49421571	ZSAHBDLZIOKZQR-UHFFFAOYSA-N	517.401	3.902	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)cc2)n1	59852985	SPCVLXDTSUIAMP-UHFFFAOYSA-N	550.062	3.584	0	40	KHAB	
Cc1ccccc1Cn1nc2n(Cc3ccccc3)c(=O)c3ccc(C(=O)NC4CCCC4)cc3n2c1=O	64588027	TWMYQCZFHMTKDB-UHFFFAOYSA-N	507.594	3.888	0	40	KHAB	
CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O	70670159	IWRKIHCCVLZYGK-KSNOWIBYSA-N	555.672	3.966	0	40	KHAB	biogenic
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	100354990	UTBUAKLJUUJXAT-HKBQPEDESA-N	577.689	3.956	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1	101110094	RSXWDBTWPRRKSO-WEBZSHJMSA-N	548.599	3.878	0	40	KHAB	
O=C(CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4)CC3)N2C1=O)NCc1ccccc1	101385220	QQYODJKJETYBNR-HHHXNRCGSA-N	580.714	3.824	0	40	KHAB	
Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@@H]1[C@@]1(C3)C(=O)NC(=O)N(Cc2ccccc2Cl)C1=O	101673145	WHBBKNRUIOKGMO-DJUQAAIZSA-N	554.006	3.581	0	40	KHAB	
C[C@@H](C(=O)Oc1ccc([C@H]2C3=C(O)c4ccccc4C3=Nc3nc(O)n(C)c(=O)c32)cc1)N1C(=O)c2ccccc2C1=O	102650981	ZZFXJINZKHLXFC-NYHFZMIOSA-N	574.549	3.625	0	40	KHAB	
CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	103068584	OLFLZLRDZMGKFT-UHFFFAOYSA-N	590.778	3.952	0	40	KHAB	
CN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)c1ccccc1	103089666	PSHKLBDRRISPOR-UHFFFAOYSA-N	528.030	3.671	0	40	KHAB	
O=C(COC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)Nc1cccc(S(=O)(=O)N2CCCC2)c1	104533198	WEGRKYJKMMANOE-PQJGELLGSA-N	525.465	3.687	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(I)c3O)c(=O)n2[C@H]1c1ccc(OC)cc1OC	163627148	TXTSEGPJURGHKW-YOGOOIESSA-N	685.334	3.888	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223425205	WGFZEHLQWHHVNN-RUZDIDTESA-N	529.609	3.507	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223467856	OBKGTVRQLORDRJ-HHHXNRCGSA-N	539.673	3.985	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224092668	OUAPPAJDPDAIRL-IBGZPJMESA-N	597.519	3.576	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224267438	ZTICBRCXPOHHJG-XMMPIXPASA-N	521.630	3.905	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224309769	WHIAESKMALZEGD-FQEVSTJZSA-N	521.655	3.570	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224751461	KMVJJKBEKMBAHI-QFIPXVFZSA-N	556.498	3.934	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224760932	RGQAWDBUJFYFPA-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224800147	SEFVUVUUQADGHR-SFHVURJKSA-N	538.066	3.558	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)s1	224872536	UULTVOPKNQIAIQ-FQEVSTJZSA-N	500.627	3.830	0	40	KHAB	
O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225238119	YAUXHRMDYGLAJK-MHZLTWQESA-N	559.688	3.920	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	225581596	SKWUETMXUWOHKO-SANMLTNESA-N	521.683	3.764	0	40	KHAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(-c3csc(NC)n3)ccc2OC)cc1	226086192	IAXRQRBJFCJMIE-UHFFFAOYSA-N	504.634	3.956	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccco3)c3sc(=O)[nH]c3S[C@H]12)Nc1ccc(Cl)cc1	245235790	NLZOBSTUZGCGQY-OEBCUHLTSA-N	542.038	3.795	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	260974639	NCMZAFQHTPKLQG-PMACEKPBSA-N	521.655	3.713	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)C2CCCCC2)cc1	408636248	MPTGZIMJMOZHKD-UHFFFAOYSA-N	503.640	3.897	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4F)CC3)cc2)cc1	408677048	AECAITIMAFPQLQ-UHFFFAOYSA-N	561.657	3.816	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)cc1	408682033	FWYPQWJVVVWCGT-CWGXUGAXSA-N	516.550	3.751	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc(F)c(F)c1	408695117	PVZDFKSDGIWZER-UHFFFAOYSA-N	529.974	3.824	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408955486	YFCJNOFCKWVKRW-CJIFTPGHSA-N	722.726	3.985	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C(C)C)c(OC)cc3C)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409021768	XUYDFBMYTBIOPF-LNXFQTKESA-N	534.634	3.967	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035183	OXFOGHGZSPAVBR-RLFCKUQXSA-N	675.554	3.616	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(Br)c1OCC(=O)OC	409196219	UPRTZWVLAQBGHJ-JMIUGGIZSA-N	607.435	3.846	0	40	KHAB	
CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21	409385528	AFLBRJTUVNVXMX-IECPXTFPSA-N	588.730	3.638	0	40	KHAB	
COc1ccc(S(=O)(=O)CCC(=O)N2CCN(CC(C)C)CCCN(C(C)=O)c3ccccc3C2)cc1F	643561620	WSDLUCRHWCYTSA-UHFFFAOYSA-N	547.693	3.742	0	40	KHAB	
CCN1CCCCCCN(C(=O)CN2CCOCC2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O	643583624	YNANROLNTSAXKY-SANMLTNESA-N	507.675	3.874	0	40	KHAB	
COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(O)nc(N)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	888086990	MYYFNUIYWITFIV-GSDHBNRESA-N	569.618	3.788	0	40	KHAB	
COc1ccc(N2C[C@@H](C(=O)Nc3cccc(C(=O)N4CCN(c5ccccc5C)CC4)c3)CC2=O)cc1	2065173655	OXNZFKPNKDPKGZ-QHCPKHFHSA-N	512.610	3.958	0	40	KHAB	
COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O	1242598	VOLWCVWAWZLVHW-RUZDIDTESA-N	552.587	3.797	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	1382154	RVZHPPOIBHTXJU-NDEPHWFRSA-N	539.615	3.817	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@@H]3C)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	2340671	SSTFVLQSSNSNRY-BVDPBMADSA-N	530.602	3.540	0	40	KHAB	
O=C(O)CC[C@H](NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1	4916365	CLJOCPIDNYOSAI-SVBPBHIXSA-N	590.629	3.898	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)cc1	6076970	GQGFEAYJOVYBFP-VWLOTQADSA-N	519.556	3.950	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3c4ccc(F)cc4CC[C@H]3C)cc2c1	6177305	RINJTUOWZKOHEE-RQYMNKHTSA-N	504.566	3.772	0	40	KHAB	
CC(C)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	6190868	WNKCUNOKKGIEMW-RUZDIDTESA-N	527.668	3.513	0	40	KHAB	
O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCCc3ccccc32)n1)c1cc2ccccc2oc1=O	12638696	LKRWHNUFXJRTOK-UHFFFAOYSA-N	506.522	3.678	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC1CCCC1)c1ccc(C)o1	12704071	PYTCOUAILQHKBR-RUZDIDTESA-N	518.574	3.985	0	40	KHAB	
COc1ccc(C(=O)NCC(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)cc1OC	17595813	KEFFGNCGFQKDAH-HXUWFJFHSA-N	525.945	3.601	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C	20041868	QPADCZZGQHJRJW-UHFFFAOYSA-N	523.677	3.507	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1cccc(Cl)c1	20061036	PSVMGQLGGDJYJX-UHFFFAOYSA-N	511.984	3.685	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)CC)N3CCN(c4ccc(O)cc4)CC3)cc2c1	20080508	UKZYCNDCWPJATD-RUZDIDTESA-N	517.634	3.676	0	40	KHAB	
O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1	59780946	RDAAPJCRNMVOPK-MHZLTWQESA-N	562.070	3.610	0	40	KHAB	
O=C(O)c1ccccc1CN1CCN(Cc2ccccc2C(=O)O)CCN(Cc2ccccc2C(=O)O)CC1	68604304	XTHOXINFKKHRAH-UHFFFAOYSA-N	531.609	3.601	0	40	KHAB	
Cc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c(Br)c1	97940360	ZSJPEACKGZJPPJ-UHFFFAOYSA-N	564.487	3.857	0	40	KHAB	
COc1cc([C@H](CC(=O)N2CCN(C)CC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc2c1OCCO2	97971859	ZEJDJMCHWAOSTK-NRFANRHFSA-N	572.614	3.947	0	40	KHAB	biogenic
COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O	97994488	TZYAPVNAZFINLH-UHFFFAOYSA-N	534.510	3.856	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC3CCCCC3)c3ccco3)n2)cc1OC	100276994	AYILNRVNFOJWFD-AREMUKBSSA-N	548.600	3.762	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1sccc1C	100336050	ZUXVCNVXWWOHTG-QFQXNSOFSA-N	533.654	3.875	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100431275	VJLWTZFOBHJEEQ-PDAGDRRTSA-N	543.664	3.866	0	40	KHAB	
CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2ccc(C(=O)NCCc3ccccc3)cc21	101432998	FKVFWFDMUWKJPW-UHFFFAOYSA-N	566.614	3.814	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)[C@]3(N[C@@H](CC(C)C)[C@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]43)c3ccccc32)cc1	102038657	RHPXSPCRSBATBH-ZWBDOSIPSA-N	536.632	3.999	0	40	KHAB	
CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1	103046453	NUZSKYJIGJTUPO-UHFFFAOYSA-N	536.720	3.600	0	40	KHAB	
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)Nc1ccccc1F	103080033	HNYCVBYPEOBKFD-UHFFFAOYSA-N	549.983	3.925	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2ccc(OC)c(OC)c2)c1	104084910	CVCZPKYQKTWWOZ-UHFFFAOYSA-N	562.648	3.580	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)c3ccccc3)cc2)n1	140372036	DVXYENVCCMIIRG-UHFFFAOYSA-N	555.613	3.559	0	40	KHAB	
NC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2-c2ccc(OC(F)(F)F)cc2)cc1	150508451	AFTPKYJEXWMFCL-UHFFFAOYSA-N	662.672	3.684	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222512260	NQUCHYPAQKOAST-XMMPIXPASA-N	562.063	3.640	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222532831	OEGSGHYPWPJIGS-QHCPKHFHSA-N	522.067	3.641	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222673170	PWNZLCBWSNOUGG-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
C[C@@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222860237	UNDBYYHYGVEJKG-FQEVSTJZSA-N	546.064	3.974	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	222974663	JVSMOBFRSDUXMO-DEOSSOPVSA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	223072763	JIIIIDPRHUZICE-SFHVURJKSA-N	524.481	3.549	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223251228	USHHKCAHWGCJJT-NDEPHWFRSA-N	549.693	3.740	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H](c1ccccc1)c1ccccc1C	223273189	QTWZJXBFGNZZLQ-MUUNZHRXSA-N	508.640	3.863	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223422564	HZYHKMOHQMOJMX-MHZLTWQESA-N	539.673	3.985	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1	223509172	JDEXUGZLLXXHAO-QFIPXVFZSA-N	523.655	3.834	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223806134	HNEWAGSXPTTZED-JOCHJYFZSA-N	552.093	3.601	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223812038	IRRKEBPRSGXCFW-QFIPXVFZSA-N	512.047	3.969	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224040919	LAHTYYIKGFSLJV-NRFANRHFSA-N	545.702	3.726	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224150678	KLMAYAXIPDHKMM-QGZVFWFLSA-N	564.502	3.706	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224171832	GTMWDIIWCQYEIO-HSZRJFAPSA-N	503.640	3.766	0	40	KHAB	
C[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	224578500	KMCTZRHTYBKERQ-INIZCTEOSA-N	534.000	3.662	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224752724	FKXJSCLEBSHMQY-NRFANRHFSA-N	542.073	3.833	0	40	KHAB	
Cc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	224816060	UHWAGHALZKBMTD-AREMUKBSSA-N	547.677	3.694	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccc(OC)cc4)c4ccccc4O3)ccc21	225110141	VZNWJRNRFOJCCE-JOCHJYFZSA-N	525.608	3.687	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	225210134	LQMVQGSKLHRELQ-IBGZPJMESA-N	538.508	3.857	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225386095	VVFUKDWRWUBZOE-HSZRJFAPSA-N	521.655	3.714	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225472886	BRWJBLVLTZFYEP-XMSQKQJNSA-N	585.508	3.779	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1	225669507	XZJOINXZTPCGPF-QFIPXVFZSA-N	553.681	3.841	0	40	KHAB	
Cc1cc(C)cc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225696806	XKOAWYJPJCEYSJ-QHCPKHFHSA-N	501.693	3.834	0	40	KHAB	
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226064470	FKAPWSJQAYXWDT-UHFFFAOYSA-N	594.130	3.813	0	40	KHAB	
COc1ccc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)cc1F	257220464	DKXIFYMYCNKNTM-UHFFFAOYSA-N	518.029	3.953	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3CN3CCCC3)Oc3ccccc32)cc1	260899716	PRZBAGZFMVWUJW-HHHXNRCGSA-N	505.640	3.864	0	40	KHAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)on1)C2=O	408690699	WLMQLHRWLHFWIZ-UHFFFAOYSA-N	512.316	3.904	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(Cl)cc1	408694088	AZBPEOXFJCIWDN-UHFFFAOYSA-N	501.008	3.850	0	40	KHAB	
O=C(CN(c1cccnc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	408924685	QBZYBEXFTJSABK-UHFFFAOYSA-N	540.598	3.856	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC	408943736	LXBQWRAKVGOWFA-ORVZPOCUSA-N	645.130	3.810	0	40	KHAB	
O=C(Nc1ccc(Br)c(Cl)c1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	409268822	AZRCNFJGMQEAAH-JOCHJYFZSA-N	598.928	3.805	0	40	KHAB	
CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409386411	FGUJWILQBKQOMF-QQYUXEJHSA-N	566.079	3.977	0	40	KHAB	
N[C@@H](CO)Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1	521825352	UMDGDHTYBVMTSS-SECBINFHSA-N	636.993	3.860	0	40	KHAB	
O=C1CCCCCN1CCCOc1cccc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)c1	585273430	RDMBYJJTZMOAAJ-NDEPHWFRSA-N	500.611	3.640	0	40	KHAB	
C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)CCc3ccc4c(c3)n(C)c(=O)n4C)CC2)C(=O)N1	643563271	YVLOJOGELJRYNS-QFIPXVFZSA-N	532.685	3.729	0	40	KHAB	
CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@]1(C)CC[C@]2(C(C)C)OC(=O)CC[C@]2(C)[C@]1(O)C3	1772591072	DQQRQQPWWDTPGH-IFKYXWSGSA-N	502.560	3.512	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)C2(CC=CC[C@@H]3COCC[C@@H]3NC1=O)CCN(C(=O)/C=C/c1ccccc1)CC2	2037850077	QEYPEQJWSAYWIE-MYVXWTERSA-N	507.675	3.711	0	40	KHAB	
COC(=O)c1ccccc1S(=O)(=O)N(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1222207	XZQVFPSJNIXVFB-UHFFFAOYSA-N	534.590	3.520	0	40	KHAB	
COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)ccc23)cc1	2120328	BNJUELXOBVNCKN-QHCPKHFHSA-N	503.507	3.674	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	2189617	VKYYINKLPBAFGQ-VZIOXZNFSA-N	513.015	3.945	0	40	KHAB	
CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c1C	2640505	CHXZYOMZJHMUKM-OAHLLOKOSA-N	509.536	3.614	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)cc2)n1	2709457	DURPESPMXVJXHF-UHFFFAOYSA-N	537.623	3.663	0	40	KHAB	
Cc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nnc2-c2ccc(Cl)cc2)cc1Cl	3340880	DOTLCQCYZXKODW-UHFFFAOYSA-N	531.425	3.504	0	40	KHAB	
Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c12	13494261	LKHPTDPUSHAMDN-UHFFFAOYSA-N	508.582	3.997	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1N1CCCC1=O	20042462	SFDBCUGSKDETPV-UHFFFAOYSA-N	515.613	3.732	0	40	KHAB	
COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1	22869367	OZJCQWFQRCEGIX-NDEPHWFRSA-N	539.615	3.618	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1Cl	100284326	ZMJCVLFNAYSODG-UWJYYQICSA-N	546.024	3.608	0	40	KHAB	
COC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC(C)(C)C)c2ccc(OC)c(OC)c2)cc1	100414517	FIHGTJOBXBYNPX-VWLOTQADSA-N	567.664	3.971	0	40	KHAB	
O=C(NCc1ccccc1Cl)c1ccc(Cn2c(=O)c3ccccc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc1	101332131	GKAHJILTNNSALH-UHFFFAOYSA-N	578.028	3.851	0	40	KHAB	
O=C1C[C@@H](N2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)C(=O)N1c1cccc(Cl)c1	102988007	RFYKIRVGMZRREL-QGZVFWFLSA-N	591.709	3.503	0	40	KHAB	
CCn1c2ccccc2c2cc(NC(=O)[C@H](C)OC(=O)C3C(C(=O)OC)=C(C)NC(C)=C3C(=O)OC)ccc21	103007393	CVXBXDHHVDNKIB-KRWDZBQOSA-N	533.581	3.798	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)ccc1N1CCOCC1	103011874	CHLMMKCXLKLTQW-OAQYLSRUSA-N	564.664	3.633	0	40	KHAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cccc(C(F)(F)F)c2)c1	103052593	AKIRAEQADQLXTR-UHFFFAOYSA-N	555.600	3.785	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1)c1ccc2c(c1)OCO2	112256146	ILHLLPVUXMMBIY-UHFFFAOYSA-N	545.639	3.628	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccc(C)cc2)cc1Br	150405198	IHWMEHMEDAFJBL-UHFFFAOYSA-N	636.590	3.803	0	40	KHAB	
O=C(O)CCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]4Sc5c(sc(=O)n5-c5ccccc5)[C@H](c5ccccc5)[C@H]34)[C@@H]2C1=O	169296000	ZQDILCLXKJGWQQ-AMLRTMSTSA-N	532.643	3.847	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222517416	OXLCJYSXJMKBFK-ZJSXRUAMSA-N	517.692	3.800	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c2ccccc2O1	222857522	DYASJMWBTIJRMJ-DFBJGRDBSA-N	508.596	3.626	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	222869122	KCNQWHKESIESEY-QFIPXVFZSA-N	524.083	3.755	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223038931	QTISFOMBQUSCQF-IGYGKHONSA-N	589.758	3.995	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223807655	ILMOSSRFAHXJBR-QFIPXVFZSA-N	541.089	3.816	0	40	KHAB	
O=C(NCCOc1ccc(Cl)cc1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	224002554	ADLCMSTVNJGCKX-UHFFFAOYSA-N	514.047	3.655	0	40	KHAB	
Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)s1	224808975	XKJDZFRLQUADIH-UHFFFAOYSA-N	504.981	3.623	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224957647	YCSYZSIZGJUYRK-INIZCTEOSA-N	560.500	3.720	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225130309	NWFGKRBAEXVSRB-DEOSSOPVSA-N	545.702	3.646	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1	225189346	WGDIOAMPEDRPPR-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
O=C1CCCN1Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1	225750061	DPRPIHJGGRQETC-UHFFFAOYSA-N	507.637	3.712	0	40	KHAB	
COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	225867960	MZLJMHLDXOMQLG-QGZVFWFLSA-N	532.590	3.933	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	260904942	WAZBUXQHHQQKCG-HHHXNRCGSA-N	567.708	3.635	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260987270	PHDHEQCBRHCMKT-OALUTQOASA-N	552.093	3.947	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261063719	OFQBORVBCGKCBC-AMGIVPHBSA-N	595.718	3.745	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(I)cc3)C2)cc1	408557484	NAUBIHQNJUZNNZ-HNNXBMFYSA-N	514.385	3.729	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)cc1	408584125	LVMULNOKMDQUKN-UHFFFAOYSA-N	504.605	3.700	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC)cc3Br)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408725243	GGTBEOMXVOGILP-PMPAQKPWSA-N	601.475	3.697	0	40	KHAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n21	408958684	WJZLZVIYVGBTAX-RZXXJPOTSA-N	531.428	3.859	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409000402	SVNLYHKQVSTVNH-ZFWDJNJRSA-N	572.595	3.794	0	40	KHAB	
CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OCC(=O)Nc4ccccc4)cc3)c(=O)n21	409017546	SDHXFKSJAVBUDU-YOWYGEOISA-N	657.745	3.850	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1	409023252	ZKVRAFCNMJKWBG-OEAKJJBVSA-N	528.565	3.861	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(I)c1OCc1cccc(C(=O)O)c1	409144487	ODGDGUDRFWPIRL-LZYBPNLTSA-N	569.329	3.698	0	40	KHAB	
CCOC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC	409252279	XBNRWKGACLHCNS-GIJQJNRQSA-N	503.349	3.801	0	40	KHAB	
Cc1ccc(Cl)c(OC[C@@]2(O)CN(Cc3cccc(OCCCn4ccnc4C)c3)CC[C@@H]2O)c1	585281961	VQDULFXUTBKRCT-SVBPBHIXSA-N	500.039	3.999	0	40	KHAB	
Cc1cccc2c1OCCCNC(=O)C1(CCCCNC2=O)CCN(CC(=O)Nc2nc3c(s2)CCCC3)CC1	643556146	FUTWSZQFCZZJTD-UHFFFAOYSA-N	567.756	3.850	0	40	KHAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCC(Cc2ccccn2)CC1	643558207	HOYNPSHHAQEJMX-UHFFFAOYSA-N	518.702	3.867	0	40	KHAB	
O=C(Nc1ccc2c(c1)OCO2)[C@@H]([C@H]1CC=CCC1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21	1419054	VYSKATJEYNDZOP-RBTNQOKQSA-N	524.581	3.947	0	40	KHAB	
CCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(F)cc2)c(=O)n3CC(=O)Nc2ccccc2C)C1	2688655	TUYCQNHGEYEAES-UHFFFAOYSA-N	536.585	3.815	0	40	KHAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2c1CCN(C(C)=O)C2	3007237	PTDZAXYDLSAISM-UHFFFAOYSA-N	549.715	3.994	0	40	KHAB	
CCOC(=O)c1c[n+]([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)ccc1N	4896401	DVKZLWGNHHSICM-MIPYOGIXSA-O	611.627	3.939	0	40	KHAB	
CC(C)(C)COC(=O)C(C)(C)NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	6005358	BSVQJVWLXOJEEF-JOCHJYFZSA-N	512.603	3.899	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(=O)(=O)N(C)C)cc2)cc1O	6878700	VFTOIWPWWVUPMJ-SSEXGKCCSA-N	620.732	3.619	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCc2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1	10300178	LNSAFOHJAHLHFI-UHFFFAOYSA-N	512.628	3.965	0	40	KHAB	
Cc1ccsc1[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21	12480589	WRXCMLOEXMVTMG-SQJMNOBHSA-N	503.628	3.867	0	40	KHAB	
O=C(Cc1csc(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	13098257	HWMZNTGVNJIUQS-UHFFFAOYSA-N	501.577	3.966	0	40	KHAB	
NS(=O)(=O)c1cccc(NC(=O)CSc2nc(O)c3c(C(F)(F)F)cc(-c4cccs4)nc3n2)c1	17466047	JBNNQUTWQLBPGF-UHFFFAOYSA-N	541.558	3.856	0	40	KHAB	
COCCNC(=O)c1ccc(Cn2c(SCC(=O)Nc3ccccc3F)nc3ccccc3c2=O)cc1	33058695	XTHANNVYQZXULY-UHFFFAOYSA-N	520.586	3.691	0	40	KHAB	
Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCc1ccc(CN3CCCC3)cc1)O2	44873010	HTJHLCWQEQSSDB-MHZLTWQESA-N	505.640	3.864	0	40	KHAB	
O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)Nc1ccc(Br)cc1	59671386	GTYOPCHEAQUXBE-ROUUACIJSA-N	528.881	3.812	0	40	KHAB	
C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4cc5c(cc4s3)OCCO5)cc2)C1	60209477	TURRXQGEYLGINL-SFHVURJKSA-N	544.699	3.697	0	40	KHAB	
C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)O	70455540	RERVSJVGWKIGTJ-ZGQIITRISA-N	518.691	3.923	0	40	KHAB	biogenic,in-vitro
CC(=O)N[C@H]1[C@H](Sc2nc3ccccc3n2CCOc2ccc(Cl)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	79231939	NIFBSCADEREJRG-FXGKLIOSSA-N	634.107	3.517	0	40	KHAB	biogenic
CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)cc1	89969071	KOVGEOJNUBCWOS-UHFFFAOYSA-N	529.615	3.625	0	40	KHAB	
CCOC(=O)C1=C(CN(Cc2ccc3c(c2)OCO3)C(=O)c2ccc(OC)cc2)NC(=O)N[C@@H]1c1ccc(OC)cc1	98008898	BCOWVWRJFREZJW-MUUNZHRXSA-N	573.602	3.946	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	100263812	MCBGOBDNVSMAAK-HTCWZNLXSA-N	542.613	3.658	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(CCc2ccccc2C)C(=O)c2snc(C(N)=O)c2N)cc1OC	100309527	HSDUWJIBOJBOIG-RUZDIDTESA-N	565.696	3.635	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(CCc1ccccc1C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	100388116	DREMYMHGXSWOSF-HHHXNRCGSA-N	546.628	3.557	0	40	KHAB	
COc1ccccc1CNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)NCc3ccccc3)N2C1=O	102740297	ASVSHNBCCDJGDV-XMMPIXPASA-N	555.660	3.800	0	40	KHAB	
CCOC(=O)c1c(NC(=S)NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CC[C@@H](C)C2	102928581	CBYOFKWUJORCRR-QGZVFWFLSA-N	579.766	3.516	0	40	KHAB	
Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)OCc3cn4ccccc4n3)c2)c(=O)n(-c2ccccc2)n1C	103094165	JLFGVVPXANHXMJ-UHFFFAOYSA-N	566.039	3.968	0	40	KHAB	
O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1	103113494	AHUKAAWDVPYTBO-UHFFFAOYSA-N	530.002	3.773	0	40	KHAB	
CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1	113625011	RZQCGVQIRKBUDM-UHFFFAOYSA-N	528.558	3.916	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	222610627	HUWNAMQJFDMZFY-SFHVURJKSA-N	609.461	3.789	0	40	KHAB	
CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)n2)cc1	222794616	SNOGYTGFZNYSKF-UHFFFAOYSA-N	535.007	3.713	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	223441669	JFRMDMATFHHGHZ-VWLOTQADSA-N	527.618	3.583	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	223644194	MGSVNHXIKNUGSF-NRFANRHFSA-N	511.619	3.883	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223764669	KSTGORPAAICCHU-OAQYLSRUSA-N	512.047	3.969	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	224077747	RALKIIDTOIMBOA-FQEVSTJZSA-N	508.084	3.791	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224153527	PPAQEYXUYYRTPL-NRFANRHFSA-N	513.582	3.723	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224292542	SGBMJYSDGHHGPN-SFHVURJKSA-N	512.047	3.743	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225107936	YPSBTLDTPWUNAA-RBUKOAKNSA-N	538.508	3.856	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260751279	QBALIIJVVDAIHL-LJQANCHMSA-N	524.083	3.837	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	260808711	TTZHNENMABPNOA-LJQANCHMSA-N	564.104	3.743	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260896445	DKEVRFQPGYGWCC-JPYJTQIMSA-N	509.619	3.761	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260921968	GRKRSXIVNHHWAI-RTBURBONSA-N	524.083	3.837	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260956474	VYBYMTWZTNIXCS-LJQANCHMSA-N	538.508	3.713	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	261038652	YFWIMZAUEZTAKP-NOZRDPDXSA-N	530.735	3.947	0	40	KHAB	
CCOc1ccc(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1NC(=O)c1ccccc1F	408586658	PNPCBPFDHWIKCV-UHFFFAOYSA-N	530.530	3.851	0	40	KHAB	
COc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccc3c(c2)OCO3)cc1	408604387	IKTBGYYKAYSLEK-UHFFFAOYSA-N	506.902	3.993	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2cccc(Br)c2)cc1	408624343	HAUZRUGBOMGUBG-UHFFFAOYSA-N	543.443	3.782	0	40	KHAB	
C[C@H](NC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1	408704673	RGEUOIPKLJFXRW-OALUTQOASA-N	523.611	3.742	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408759428	DVQJQKSWFAZMHS-MZANGIHLSA-N	542.613	3.658	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1	409000962	ZGURLZIOHYBLSD-WWFXOLRUSA-N	572.639	3.667	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O[C@H](C)CC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409033299	LFVXLOHLZYSPHV-NHRODRAVSA-N	638.739	3.935	0	40	KHAB	
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409066481	VSFHBEZGYQOTKI-UHFFFAOYSA-N	560.047	3.743	0	40	KHAB	
CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)c(OC)c3)C2=O)ccc1Cl	409170542	WDPVHWOHXDUKFW-DJKKODMXSA-N	548.957	3.664	0	40	KHAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3SC)cc2)cc1OC	409249817	LRCPKJXJRYUVAU-UHFFFAOYSA-N	516.641	3.964	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)CC1	409383924	PFDPXOPKGRCDKH-UHFFFAOYSA-N	509.628	3.840	0	40	KHAB	
COc1ccc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)cc1OCCn1cc(C)cn1	585270495	DDSLCSVXHXUFAP-AREMUKBSSA-N	502.011	3.575	0	40	KHAB	
COc1ccccc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C(C)C)NC(=O)C1	643556618	NBAUYAKSZPQOBX-OAQYLSRUSA-N	502.011	3.534	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1cccs1	637328	KVZGZTGPRGHDQC-GJISQHIDSA-N	530.627	3.768	0	40	KHAB	
COc1ccccc1N1CCN([C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2Cc2ccco2)CC1	1382515	VNGNWXSOZGXAAD-HHHXNRCGSA-N	525.613	3.693	0	40	KHAB	
COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(OC)c1OC	2683410	XDLKIKKQLJJMLF-IGSWSUAKSA-N	554.690	3.935	0	40	KHAB	
COC(=O)c1ccc([C@@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)[C@@H]2COc3ccccc3O2)cc1	6879057	JCZSLVXYYHCSJX-YGPDHOBYSA-N	536.625	3.811	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2C)cc1	10112117	HTWXCWJMKAYONZ-UHFFFAOYSA-N	527.668	3.559	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1	12481563	URIGAOALNOOUCT-HFZDXXHNSA-N	503.628	3.867	0	40	KHAB	
CSCC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(N2CCOCC2)cc1	12530065	AMIKSYQWHMEBGD-FQEVSTJZSA-N	517.595	3.581	0	40	KHAB	
CCOc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(C(C)=O)cc1	27016236	FWSXDFLKPBLSFI-HSZRJFAPSA-N	507.568	3.833	0	40	KHAB	
O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(CCCN1CCOCC1)C(=O)c1ccc(CN2CCOCC2)o1	28393532	FEERXCVFQAXCNL-LJAQVGFWSA-N	570.706	3.606	0	40	KHAB	
CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O	33937004	XEQDGZNTDJUPIE-ILBGXUMGSA-N	506.582	3.995	0	40	KHAB	
CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2ccc(OC(F)F)cc2)CC1	38140324	SVFHXBCOOJTBQU-KPKJPENVSA-N	534.629	3.866	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c(OC)c1	38145822	YFSZJJVQGYAVLW-QFQXNSOFSA-N	537.638	3.565	0	40	KHAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	59852909	RFUVGDMWLLMGRJ-CQSZACIVSA-N	543.454	3.982	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	59923745	RYZOBTOXVVYWFN-UHFFFAOYSA-N	598.634	3.627	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)Cn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)CC1	96114743	OJFGYTHMOAYBRB-UHFFFAOYSA-N	519.605	3.932	0	40	KHAB	biogenic
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1OC	100274871	HSMRJHOBZPKXMW-QFIPXVFZSA-N	541.630	3.580	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2cccc(Cl)c2)cc1OC	100413147	NQMLKBYHRVAQKS-HFZDXXHNSA-N	556.015	3.750	0	40	KHAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccc(OC)c(OC)c1	102252298	DOBVGWJIYCTGLK-IZLXSDGUSA-N	556.663	3.817	0	40	KHAB	
COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC	103085675	XSWMHEBZEVYIMV-UHFFFAOYSA-N	571.608	3.519	0	40	KHAB	
CCc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)N4N=C(c5ccccc5)C[C@@H]4c4ccccc4)[C@@H]3C2=O)cc1	103151746	IYSCPNWELIZLAB-STXQHDJLSA-N	506.566	3.920	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222884975	WZYVVKFESYLCBC-OAHLLOKOSA-N	516.010	3.716	0	40	KHAB	
COc1ccc(C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1S(=O)(=O)N1CCCCCC1	222926670	UNLGVXYHYUQOJA-UHFFFAOYSA-N	515.661	3.567	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223064921	COMFKUDULWPOPU-IBGZPJMESA-N	538.508	3.857	0	40	KHAB	
O=C(NCCCO)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223167653	DGNVDBAPJTVORM-SSEXGKCCSA-N	595.737	3.682	0	40	KHAB	
COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223167779	WEKVSNOBPRXEES-PMERELPUSA-N	595.737	3.946	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223278324	IKDNQUXPKVXXLI-HXUWFJFHSA-N	521.655	3.714	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	223555050	QUIKPNMXHDTTGU-OAQYLSRUSA-N	511.619	3.883	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223654427	WPCINDGKIWIVIU-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
Cc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	223811575	WPWQWFXMNSGAMF-NRFANRHFSA-N	543.686	3.746	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223879397	DLVDKBLQBGAFGL-HXUWFJFHSA-N	540.469	3.862	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223970612	VBSOBMBAOKCPRY-INIZCTEOSA-N	544.899	3.667	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224024006	VMGOEXKWPFBEHZ-NRFANRHFSA-N	515.676	3.554	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	224053834	QRKOZEVRZZPCHE-QHCPKHFHSA-N	507.656	3.786	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1C	224218537	PDZDCSZDJVDBTJ-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224327485	HQCPDNBTXWNLIZ-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	224586550	KRAJSFWDCIQMFO-MUUNZHRXSA-N	551.709	3.936	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224724797	QDQDNMBACCTOKR-SFHVURJKSA-N	582.517	3.666	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225098692	FRETVHWAOHYVGH-JOCHJYFZSA-N	503.665	3.575	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4)c4ccc(C)cc4O3)ccc21	225109417	WMOPFIIATYTTSH-QFIPXVFZSA-N	509.609	3.986	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225191036	RBQQTUJRNOJJQZ-FQEVSTJZSA-N	579.561	3.928	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225503858	XWYGASFIMDPWSF-NFBKMPQASA-N	533.691	3.500	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225567421	HTWUIFBRGCHDRC-SFHVURJKSA-N	538.066	3.557	0	40	KHAB	
CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1C[C@@]23C=C[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@H]3C5	253505185	RQZDWSUDRWEDPG-GDYNYPHRSA-N	671.835	3.737	0	40	KHAB	biogenic,in-vitro
CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1)S(C)(=O)=O	260719590	JRGFFANKYPLHNR-AREMUKBSSA-N	542.101	3.530	0	40	KHAB	
Cc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260899121	NLLSBAPAPCWENG-HSZRJFAPSA-N	501.693	3.773	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260901442	ANMNLTDBGHXBLV-GOSISDBHSA-N	566.518	3.607	0	40	KHAB	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	301054315	LEMYAXKYCOBYOJ-RQRBWLLTSA-N	849.927	3.830	0	40	KHAB	biogenic
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	408621369	RNBMHCYSJBMZIP-UHFFFAOYSA-N	607.470	3.892	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1C(=O)N1CCOCC1	408714792	OLALAIJKBGKBMC-UHFFFAOYSA-N	539.679	3.654	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(I)c3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	408727783	XGEPIAVCFHPYJI-JWWRODRKSA-N	685.334	3.888	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408832040	PTCYOTCYFHYODE-BLJGQIRFSA-N	629.529	3.820	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4cccc(C(=O)O)c4)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408845624	YLSYMDVCMMXILP-FCVOFCDTSA-N	628.659	3.813	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408936966	GKTHTYCGLLFMEX-GSOQPGDSSA-N	507.999	3.562	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc(I)c1OC	408974466	ZLRGGIVZVQJMIF-ZMIGGIFCSA-N	708.571	3.844	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c2=O)=N1	409096395	KGIAEPZACQSCPM-BCHRQABDSA-N	606.682	3.855	0	40	KHAB	
CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1OCC	409193927	IARIQHYSPVVQOQ-XQNSMLJCSA-N	511.600	3.996	0	40	KHAB	
CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)O[C@@H](C)CC)C1=O	409215158	ZZXMJUTXDNYEDA-RGZVIEDOSA-N	500.367	3.769	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2cc(C)cc(C)c2)cc1OC	409255687	IGYGPTWSLUULTQ-UHFFFAOYSA-N	587.720	3.939	0	40	KHAB	
COC(=O)c1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1	409356049	DRDVJFBAFPZZBB-UHFFFAOYSA-N	508.387	3.821	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)c1	409378039	LUEOGWXBVQHLQN-ZEQRLZLVSA-N	533.533	3.954	0	40	KHAB	
CCOc1cc([C@@H]2CC(=O)N=C3N=CNN32)cc(Br)c1OCC(=O)Nc1c(C)cccc1C	409379643	YXIYXPWAIKBVKA-KRWDZBQOSA-N	514.380	3.658	0	40	KHAB	
CN(Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@H](O)Cn1c(C(F)(F)F)nc2ccccc21	585270467	KXZAMCVATZHQJL-FQEVSTJZSA-N	504.553	3.939	0	40	KHAB	
COc1cc(C(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)ccn1	585286482	PFKGKLRNGSZYQU-NDEPHWFRSA-N	507.562	3.568	0	40	KHAB	
CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)Cn2nc(C)nc2C)Cc2cc(Cl)ccc21	643554681	XLXXTJOPLAWHJI-UHFFFAOYSA-N	509.054	3.836	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cn3c(=O)oc4ccccc43)CCO2)C1=O	643556194	HNYZXAAPKQJVQP-SSEXGKCCSA-N	535.641	3.626	0	40	KHAB	
O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1	643559355	IIQKGIFMBYFZBF-SANMLTNESA-N	571.715	3.899	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(I)c3)cc2)n1	710359	QRSOEDLWYUONSZ-UHFFFAOYSA-N	508.341	3.751	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(OC)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O	1375309	AWAMRVFTRABZRT-VWLOTQADSA-N	518.618	3.857	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1C	3304275	YBFDUNWGUZMLEP-UHFFFAOYSA-N	508.552	3.581	0	40	KHAB	
O=C(OCc1nc2ccccc2s1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	3351689	MUWNPXKJDFSWID-UHFFFAOYSA-N	501.630	3.665	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@H](CCSC)NC(=O)c2ccccc2)sc2c1CCCC2	5225237	LECRUBXXIWFOTI-SFHVURJKSA-N	518.657	3.837	0	40	KHAB	biogenic
CCOC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)c1ccccc1	5543485	LMPGZRBXGQHUBL-OAHLLOKOSA-N	565.145	3.506	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(Cl)cc2)cc1	6075005	ASNCNNZJQUJQSP-IBGZPJMESA-N	516.023	3.789	0	40	KHAB	
COc1cc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CC=C(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1OC	6239533	DWRKTYAIFLFADC-AJTFRIOCSA-N	546.603	3.729	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1cccc(OC)c1	8400203	PILIPORTTPKCQO-MKWGYRPRSA-N	558.612	3.854	0	40	KHAB	
O=C(Nc1nnc(C2CC2)s1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl	8672621	BGTUCTZOOKPBSX-UHFFFAOYSA-N	504.037	3.832	0	40	KHAB	aggregator
O=C(Cn1nnc2ccccc21)N(Cc1cccnc1)C1(C(=O)Nc2ccc3c(c2)OCO3)CCCCC1	8695841	RTWRZLPFPJEQDQ-UHFFFAOYSA-N	512.570	3.925	0	40	KHAB	
COc1cc([C@@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2CCCO)cc(Br)c1O	8845159	OSQUADMRHUYFJF-HXUWFJFHSA-N	502.365	3.803	0	40	KHAB	
O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)Nc2nccs2)n1-c1ccccc1	9369060	KEJDBRSDDLDECB-UHFFFAOYSA-N	515.020	3.803	0	40	KHAB	
CN(c1cccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)c1)S(C)(=O)=O	10332521	PSBCLEUFTZSSGJ-UHFFFAOYSA-N	522.048	3.954	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	13766127	IFHZAQFFGKULHX-GTENMVSRSA-N	503.805	3.824	0	40	KHAB	
NS(=O)(=O)c1ccc(N=P(N2CCOCC2)(N2CCOCC2)C23CC4CC(CC(C4)C2)C3)cc1	15906259	HEZHTPDVHXWZNB-UHFFFAOYSA-N	508.625	3.630	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(C)=O)cc1	20009840	PUKKKWDTZKUENW-NRFANRHFSA-N	501.992	3.835	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCc2ccccc2C1)OCO3	20080824	WDYRFKXPHZCDJD-AREMUKBSSA-N	510.529	3.578	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(OC)cc2)cc1Cl	22269391	KUTRPPDTWZTZDO-HSZRJFAPSA-N	503.020	3.953	0	40	KHAB	
COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)c1OC	33859319	PRRPNKXHLHOAEN-VLOXRPPESA-N	513.015	3.857	0	40	KHAB	
Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)nc2s1	41077586	XJJDBXJZMVIIMV-UHFFFAOYSA-N	523.684	3.756	0	40	KHAB	
O=C(COc1ccc(Cl)cc1/C=c1\sc2nc(-c3ccncc3)nn2c1=O)Nc1ccc(F)cc1	47154900	IZERZUGTIOEWND-NDENLUEZSA-N	507.934	3.571	0	40	KHAB	
CC[C@H](c1nnnn1CCOC)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)cc(C)cc2[nH]c1=O	57641978	RTGLBIJNTMCCMO-HSZRJFAPSA-N	504.591	3.660	0	40	KHAB	
CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1	59522871	SRPGETYPIIFRLY-UHFFFAOYSA-N	545.687	3.957	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCC(C)CC4)ccc3Cl)cc2)n1	59853370	TYGBGWRGTYDIII-UHFFFAOYSA-N	564.089	3.912	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2cc(C)ccc2C)cc1	97985179	PKSPKPLHOOHWRF-UHFFFAOYSA-N	692.820	3.743	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2[nH]c1=O	100377336	XJRRYXMWIXEYRO-XMMPIXPASA-N	548.644	3.599	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@H]3C2=O)cc1	101503010	LGCAMOACTWRKSG-MYECLKKLSA-N	547.615	3.911	0	40	KHAB	
CCc1c(C)sc2nc(-c3ccc(C(=O)N4CCN(S(=O)(=O)c5cccc(F)c5)CC4)cc3)[nH]c(=O)c12	103010703	XACHPHSWERHNMZ-UHFFFAOYSA-N	540.642	3.808	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223395588	KOSYKBJWGBMABM-OAQYLSRUSA-N	541.089	3.814	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224324944	GGLANXQNSPQSHF-HXUWFJFHSA-N	500.448	3.703	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224357457	VIQQJLXBEXGVPO-HHHXNRCGSA-N	572.678	3.744	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224687302	XPDLUMSWEGCQCN-MRXNPFEDSA-N	589.350	3.920	0	40	KHAB	
CSc1ccc(S(=O)(=O)NCc2cccc(CN3CCOCC3)c2)cc1C(=O)N1CCCCCC1	224736278	TVGTWVUYOOCBCF-UHFFFAOYSA-N	517.717	3.735	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224790777	VKGJFUKXXURUPV-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	225011138	LKBRFGDFCNEQPB-QFIPXVFZSA-N	523.655	3.834	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	225012690	NUWYDPNGTSIFAD-QFIPXVFZSA-N	553.681	3.843	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225029403	JURXVPKAEJVANJ-DEOSSOPVSA-N	525.671	3.868	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3nc(-c4cccc(Br)c4)no3)C2)cc1	225528923	JQUWLMSUVNXRQJ-GOSISDBHSA-N	533.448	3.867	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2	225634785	FCHHSQFXHQTHNG-DEOSSOPVSA-N	572.083	3.611	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225743403	DLVVGIWVLMTBTP-SANMLTNESA-N	547.677	3.634	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC)S(=O)(=O)c1ccc(C)cc1	260571702	BFDJMWJWNJRJON-JOCHJYFZSA-N	507.656	3.916	0	40	KHAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2c3ccc(Br)cc3C[C@H]2C)C1	260731319	DVBVVQXLSKVXAE-HUUCEWRRSA-N	511.413	3.975	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1	260754805	RBDVFPGRXCDBDJ-OAQYLSRUSA-N	541.645	3.972	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)c2ccccc2)cc1OC	260764496	UFZXVWSWUHOOMK-HSZRJFAPSA-N	567.708	3.884	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(F)cc3)Oc3ccc(Cl)cc32)cc1	260850996	UPTMDTPJLMCOBY-HSZRJFAPSA-N	504.967	3.939	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	260923754	GVPCOTQKLGVRMN-OALUTQOASA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	260940508	IQDJLMGMHTWNSS-CVDCTZTESA-N	523.099	3.675	0	40	KHAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccco3)CC2=O)cc1)Nc1cccc(C(F)(F)F)c1	408574979	DUBJYNHEGRTHKT-INIZCTEOSA-N	501.461	3.985	0	40	KHAB	
CC(C)[C@@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21	408654081	JNFRZFCFUWEAPE-YFLLWJPJSA-N	527.448	3.899	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)no1	408682926	LRQXUMUJQDLDKI-PAIGMYNKSA-N	533.540	4.175	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(N(C)C)o4)c(=O)n32)cc1	408849253	VSZWFHBWQMQJPK-FGSNJIQSSA-N	528.634	3.932	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408861811	ASEXFVCNMHWQMB-WVWKGNOCSA-N	590.496	3.627	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409104936	GVOBYNMXYJRXBY-ZQMPRBCBSA-N	621.741	3.669	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)ccc1OCC(=O)N1CCOCC1	409219558	RUEFPUCUBDMCMG-UUYOSTAYSA-N	578.018	3.790	0	40	KHAB	
Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(I)cc1	409361635	QZIHOJJTAAGTBW-UHFFFAOYSA-N	541.802	3.734	0	40	KHAB	
O=C(c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CCOCCOCCOCCN(C(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CCOCC1	616581090	OVBOKHFJWWBEAN-UHFFFAOYSA-N	788.854	3.944	0	40	KHAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CCC(=O)N(Cc2ccccc2)CC(=O)N(C)CC(=O)N1	643572156	QOWYWJZINFAUIQ-LRHLLKFHSA-N	757.904	3.979	0	40	KHAB	
CNC(=O)C12CCCCN(C(=O)c3ccc4cc[nH]c4c3)CCOc3ccccc3C(=O)N(CC1)CC2	643574428	WUJGVVZJNHNXPP-UHFFFAOYSA-N	502.615	3.841	0	40	KHAB	
NC(=O)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)c1	3268902	CMENWKXMZNOIRL-UHFFFAOYSA-N	536.393	3.741	0	40	KHAB	
Cc1cc(C)c(-c2cc(NC(=O)COC(=O)CNS(=O)(=O)c3ccccc3)n(-c3ccccc3)n2)cc1C	3398677	MRCAJBYXEZROIO-UHFFFAOYSA-N	532.622	3.925	0	40	KHAB	
COc1ccc(C(=O)NC[C@@H](C)NC(=O)c2ccc(OC)c(Br)c2)cc1Br	8398971	DGYYINKJKWRQBG-LLVKDONJSA-N	500.187	3.777	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N	12529543	JUODOCXJFBCCGE-UHFFFAOYSA-N	521.068	3.526	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1OC	13029598	RLYRUCAVTUYTQX-SKCUWOTOSA-N	535.645	3.646	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)CCc2c(C)c3ccc(C)cc3oc2=O)NC(=O)N[C@@H]1c1ccc(C)o1	24926822	BDFDYYFDXNDTHG-XMMPIXPASA-N	508.527	3.658	0	40	KHAB	
CCOc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(C(C)=O)cc1	27016232	FWSXDFLKPBLSFI-QHCPKHFHSA-N	507.568	3.833	0	40	KHAB	
CS(=O)(=O)N1C[C@@H](C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)Oc2ccc(Cl)cc21	38858086	DVUYNXJJEWKIMJ-VWLOTQADSA-N	526.058	3.801	0	40	KHAB	
O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1	95483170	JALSWMOMPNKHAI-MUUNZHRXSA-N	522.649	3.848	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	100074875	ZFEPFRVKDRJZJU-IMEWXKHHSA-N	620.465	3.516	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1	100094338	OYJSEEPZVFFGHE-MRXNPFEDSA-N	543.425	3.747	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100431980	OLLJBESIBJWEEF-MSSYJETGSA-N	563.720	3.605	0	40	KHAB	
CCOc1ccc(OCc2nnc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)n2-c2ccc(Cl)cc2)cc1	103130664	GBNBYPNNUIJVMR-IBGZPJMESA-N	551.090	3.636	0	40	KHAB	
COc1ccc(C(=O)OC[C@@H]2O[C@@H](n3cnc4c(S)nc(N)nc43)[C@@H](OC(=O)c3ccc(OC)cc3)[C@@H]2OC(=O)c2ccc(OC)cc2)cc1	150367294	ZBLGLIZDCWEIJH-IXMKEJRMSA-N	701.714	3.929	0	40	KHAB	
COCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222710486	YEIXLICGGWLKFM-OAQYLSRUSA-N	557.644	3.575	0	40	KHAB	
C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222736610	ZOYHZWGCUDKGBQ-OAQYLSRUSA-N	563.676	3.522	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NCc2ccc(C)cc2)cc1	222945494	JYJGKADYGWRYLH-QHCPKHFHSA-N	551.709	3.968	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	224019720	WZIQMSLCBJZUMY-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224024470	RJHZSCGPFOENPV-SFHVURJKSA-N	522.067	3.591	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC(C)C)s2)c2ccccc2)cc1OC	224112343	SSLMLNVZYMNIRM-UHFFFAOYSA-N	508.647	3.890	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224214801	APZHUAZGJPQAIW-HSZRJFAPSA-N	503.640	3.766	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224642381	FZMOKCGQUBGFFR-VWLOTQADSA-N	501.693	3.957	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224646826	COCMLBUCVZTDRJ-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224989571	NLKOXOSXKNGVCI-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224994768	RIHVNLRNCUERCO-JOCHJYFZSA-N	583.707	3.851	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225703737	HKEOUTYNIPEQKJ-MRXNPFEDSA-N	560.461	3.683	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC	260825517	ZKHNEMVPKGAYPO-GOSISDBHSA-N	552.093	3.599	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccc(Cl)cc3)Oc3cc(C)ccc32)cc1	260846330	MJDMYAKACVYSIS-XMMPIXPASA-N	501.004	3.972	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(C)c1	260911714	QKRAYBVWGARAKE-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	261022673	WEUZJBCNYXUIHM-XXBNENTESA-N	552.535	3.980	0	40	KHAB	
CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(Cl)c1	408597082	WGXOPJPRQYNBMH-UHFFFAOYSA-N	519.973	3.773	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2F)c1	408598376	ZOOZTLPMUWNPHQ-UHFFFAOYSA-N	518.519	3.691	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	408864228	XMYPBQGBAQZKFI-OBXYEHHASA-N	625.339	3.991	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OCC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	408928195	XBXFFDWDPGFPQD-ZSJKCPIUSA-N	582.675	3.622	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408933626	BPXRXGSKWMORRC-FUJWGRRUSA-N	549.830	3.538	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1	408934017	CFXLMCOBBFXBPG-JUTHHCEFSA-N	557.466	3.967	0	40	KHAB	
COc1ccc(Cl)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n21	409015601	CNYJLPUQGCYBAY-PEIDGHJYSA-N	579.078	3.839	0	40	KHAB	
CCOc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409025218	RWUQECONWIMOKM-UHFFFAOYSA-N	553.681	3.642	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)CC1	409026424	OLURAJLCBQXBPV-UHFFFAOYSA-N	523.449	3.755	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccccc1OC	409101048	OZVAWXQDJWNTCG-JDCXBEBJSA-N	540.483	3.875	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C4\C(=O)Nc5ccc(C)cc54)c(=O)n32)c(OC)c1	409110662	FUBRBZZXEGCICG-ORDRXGECSA-N	566.639	3.522	0	40	KHAB	
CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1OC	409204517	HTFNFOFPCTVYFY-ODLFYWEKSA-N	504.948	3.966	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OC(C)C)c(I)c3)C2=O)o1	409399943	MELHFAPKBMOIDX-DHDCSXOGSA-N	510.284	3.551	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(O[C@H](C)C(=O)OC)c(Br)c3)C2=O)o1	409399985	MPYTYJRICZHFDT-IIBSKXHVSA-N	541.738	3.515	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3Br)S(C)(=O)=O)cc2)c1	1096276	GTONDJKUGHVLBL-UHFFFAOYSA-N	552.472	3.963	0	40	KHAB	
CC(C)(C)OC(=O)NCC(=O)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl	2351868	UNZDRCIFQMIVBN-UHFFFAOYSA-N	524.799	3.913	0	40	KHAB	
CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)c3cc4c(cc3c2=O)OCO4)cc1	2688873	NAKUTYNLVLNETE-UHFFFAOYSA-N	528.517	3.770	0	40	KHAB	
COc1ccc(C(OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	4014629	UBTJZUKVKGZHAD-OZNIXHKMSA-N	544.604	3.519	0	40	KHAB	
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	4654785	UZHGFJZFJRMSOS-NANZAVOOSA-N	569.607	3.524	0	40	KHAB	biogenic,in-vitro
CC1(C)O[C@H]2[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1	4916509	XVGDBKLBNXKLMP-NXBJLNSTSA-N	526.589	3.963	0	40	KHAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(CCc2ccc(OC)c(OC)c2)C(=O)Cn2nnc3ccccc32)cc1O	6074411	IPBSLQNHFOBWGD-GDLZYMKVSA-N	575.666	3.890	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccc(S(=O)(=O)N5CCCC5)cc4)o3)cc2)CC1	6461815	AKNPVNUJWRXRJG-UHFFFAOYSA-N	605.764	3.673	0	40	KHAB	
CCc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)N4N=C(c5ccccc5)C[C@H]4c4ccccc4)[C@H]3C2=O)cc1	13959416	IYSCPNWELIZLAB-DOEKTCAHSA-N	506.566	3.920	0	40	KHAB	
CCOc1ccc(Cl)cc1S(=O)(=O)NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1	22227925	XVORIOAARAXUFH-UHFFFAOYSA-N	501.070	3.871	0	40	KHAB	
Cc1ccc(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	32640196	RTQYOGJZJGRJJU-MOPGFXCFSA-N	508.463	3.779	0	40	KHAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)cc1	59883155	FCCAJUUCNDSAHT-LJQANCHMSA-N	531.656	3.906	0	40	KHAB	
O=S(=O)(c1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)CC1	95946400	JARNEBHRGLQMHG-UHFFFAOYSA-N	504.244	3.995	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc(I)c1OC	97959737	SPNSQZBAHDJUGT-MHWRWJLKSA-N	524.336	3.983	0	40	KHAB	
CC[C@@H](Cn1nc2c(C)cc3ccccc3n2c1=O)NC(=O)N[C@H](CC)Cn1nc2c(C)cc3ccccc3n2c1=O	100483247	VSIDDZPECPJYSJ-PSWAGMNNSA-N	566.666	3.785	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1	103129878	ICAQZQHWWADKPZ-UHFFFAOYSA-N	545.683	3.868	0	40	KHAB	
COc1cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc(OC)c1OC	105315907	CORZRFUCBNGQPA-UHFFFAOYSA-N	534.638	3.802	0	40	KHAB	
CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Br)n2C)cc1	107645822	TYAOSFZHXFPHKF-UHFFFAOYSA-N	504.410	3.637	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccc(Cl)c2)cc1	108882186	SWSJGNQWLOLHQD-UHFFFAOYSA-N	564.085	3.503	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222610883	NHSFHOCJYBDUDT-VWLOTQADSA-N	618.550	3.618	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)COc4ccc(S(=O)(=O)N5CCOCC5)cc4Cl)cc32)cc1	222831439	ZPOWAVZISDXAHZ-UHFFFAOYSA-N	586.066	3.590	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223397611	ULDAWIGQYJPXBP-HXUWFJFHSA-N	520.051	3.597	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	223487034	CGRKPMKUJWPUTB-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	223505963	IZOQAIWTADLCEY-OAQYLSRUSA-N	517.692	3.918	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223688115	ACCULGORYLLHNV-RUZDIDTESA-N	530.735	3.948	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223960883	LNKPHOFYCOSVTQ-HSZRJFAPSA-N	533.691	3.584	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224184797	DOUVCUDTKFIILX-UODIDJSMSA-N	515.654	3.883	0	40	KHAB	
COc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1	224196763	FCKWTWBGSGEXQD-UHFFFAOYSA-N	501.432	3.739	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225736608	RHUCSHHMCFTBSN-QRWLVFNGSA-N	540.469	3.860	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)s1	225758103	GGXAJJICPAKCEH-UHFFFAOYSA-N	527.049	3.599	0	40	KHAB	
O=c1sc2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2n1Cc1ccc(Cl)cc1	225785790	PJCQCCCYPSGCKC-UHFFFAOYSA-N	558.081	4.000	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	226001169	WJPXZNZNHCNXJI-XMMPIXPASA-N	529.014	3.807	0	40	KHAB	
CN(c1cccc(Cl)c1)[C@H]1CC[C@@H](C(=O)NS(=O)(=O)c2ccccc2Br)CC[C@@H]1O	257328085	XEAWVUTZFFSAMY-CCKFTAQKSA-N	515.857	3.964	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)cc1	260737344	MDOPBGFADDUNFR-JOCHJYFZSA-N	553.681	3.841	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C	260863454	CBQIJZIKJWQWFG-JOCHJYFZSA-N	545.702	3.502	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	260924029	GXVJWUHOWPDLEE-DHLKQENFSA-N	501.693	3.852	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261051173	LXZQXWAXGSTNNI-AMGIVPHBSA-N	597.709	3.918	0	40	KHAB	
O=C(COc1ccc(N2C[C@H](C(=O)NCCCn3ccnc3)CC2=O)cc1)Nc1cc(Cl)cc(Cl)c1	408579134	MXIAJKFJYSGOIE-QGZVFWFLSA-N	530.412	3.767	0	40	KHAB	
CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	408596938	WPLLTKWMUOGZFY-UHFFFAOYSA-N	532.420	3.508	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)c(OC)c1	408661042	OARRCUWIRYBCGG-OAHLLOKOSA-N	505.365	3.618	0	40	KHAB	
CC(=O)c1cccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	408680849	IGAVWZZNKSDWCB-LPYSSPEISA-N	522.557	3.652	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)cc2)c(OC)c1	408681096	OZCGAPKMRMYIRC-UHFFFAOYSA-N	591.683	3.824	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1C(=O)N1CCCC1	408693484	WVWAKRHUJRLNOA-UHFFFAOYSA-N	529.640	3.841	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	408714742	MSYBAJVEBVNBJX-XMMPIXPASA-N	562.069	3.720	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408769207	LWQMPDXBDBALAE-HJUDQDPUSA-N	645.528	3.902	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(Cc2ccc(/C=c3\sc4n(c3=O)CCN=4)o2)Cc2ccc(Cl)cc2Cl)cc1	408837495	HEJZHOGBIPQPAG-QRVIBDJDSA-N	562.500	3.971	0	40	KHAB	
COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1	408963942	ATJICPNTHYDTIY-BKUYFWCQSA-N	501.495	3.504	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccsc3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	408990393	VHWAYFDTBUTYCA-KFVRLDSISA-N	519.442	3.631	0	40	KHAB	
CCOc1c(I)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1I	409100304	UZBQIDBKPRTJTO-OTIXFSKASA-N	587.173	3.892	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409107535	SBTANOZECWSJOV-NWJPQEHXSA-N	544.677	3.924	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409121576	WUNJKKUVOOPOQT-SNCOZNQQSA-N	556.043	3.936	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c2=O)=N1	409170658	WVPHMOYZWFRUOV-OGEXXFCLSA-N	714.635	3.596	0	40	KHAB	
COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O	524730927	COFBZVPBLNOXNB-CRYYWNKWSA-N	509.511	3.738	0	40	KHAB	biogenic
CC1(C)NC(=O)N(CCCOc2ccc(CN3CCC(O)(COc4cccc(Cl)c4)CC3)cc2)C1=O	585281326	YUVFNIJVTKEWBO-UHFFFAOYSA-N	516.038	3.845	0	40	KHAB	
O=C(Cc1c[nH]c2ccccc12)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578472	CXXLPBOJERRRSV-URLMMPGGSA-N	547.696	3.660	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	2049434	WVKNSXSHCHVBBD-PZNLSKEWSA-N	500.020	3.891	0	40	KHAB	
COC(=O)c1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	2682821	UBCRCBPVLGZOMI-LJJBLSSYSA-N	522.648	3.695	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1	6074503	KTSPHUIPGVKOBQ-HHHXNRCGSA-N	574.613	3.901	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN([C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1	6443698	LQJGWQCLBMYNHF-GJZUVCINSA-N	534.064	3.875	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)c1	12483505	VHWXWVRLWWPVEI-HFZDXXHNSA-N	519.627	3.567	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	13023551	NAGPNNISZCWJSE-AREMUKBSSA-N	514.586	3.677	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1C(=O)NC(C)C	13680430	CGQBLUMYOYTAQY-UHFFFAOYSA-N	517.629	3.743	0	40	KHAB	
Cn1c(Cc2ccccc2Cl)nnc1[C@@H](O)[C@H](O)c1nnc(SCc2ccccc2Cl)n1C	15225575	LXXHJJXZPQMQAL-OALUTQOASA-N	505.431	3.901	0	40	KHAB	
CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccccc2I)cc1	22836206	ISJMPQHGONRUID-UHFFFAOYSA-N	512.398	3.641	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	22864747	FXWQJDVLSSHHRQ-MHZLTWQESA-N	543.672	3.912	0	40	KHAB	
C[C@H]1CN(Cn2nc(-c3cccc(S(=O)(=O)N(C)C)c3)n(-c3ccc(F)cc3)c2=S)C[C@H](C)O1	25435847	KUXIOTMBJNZMSO-IRXDYDNUSA-N	505.641	3.526	0	40	KHAB	
O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59837473	MKCYBZZLVASKDM-UHFFFAOYSA-N	620.591	3.783	0	40	KHAB	
CCc1nc(N2CCN(C(=O)c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2)c2c3c(sc2n1)C[C@@H](C)CC3	100361702	SWSGGFMCGUTCRC-PZJWPPBQSA-N	583.780	3.798	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	222841299	HVMPHYOJXBOFKJ-RUZDIDTESA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222852659	MWKCPXOPEOEYLK-LJQANCHMSA-N	590.098	3.724	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	223028009	GLIQVEIRDIGXSY-LJQANCHMSA-N	568.534	3.947	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223301636	UVONNJPRTLNXEA-HXUWFJFHSA-N	514.475	3.930	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2OC)c2cc(C)cc(C)c2)cc1OC	223725443	OPANXZKGICGDGU-UHFFFAOYSA-N	528.627	3.720	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223804245	BFQMOEZYSJPTTE-QFIPXVFZSA-N	554.109	3.847	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)NCCc1ccc(Cl)cc1)c1ccc(I)cc1	224722579	YHIBLWRICJSSSS-UHFFFAOYSA-N	520.820	3.850	0	40	KHAB	
Cc1ccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1	224840047	QATSCYNFZBRREM-KWXIBIRDSA-N	515.654	3.801	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224994095	XGHVNHAXZQAONE-DHIUTWEWSA-N	565.692	3.985	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225627442	PIUVNNJIKYRGLA-LAUBAEHRSA-N	538.066	3.557	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1	226024653	DUSHTNXHWNAIDO-UHFFFAOYSA-N	554.065	3.834	0	40	KHAB	
CC[C@@]12CC(C(=O)OC)=C3Nc4c(cc(O)c(OC)c4OC)[C@]34CCN([C@@H]41)[C@@H]1c3cc4c(cc3O[C@@H]1[C@@H]2O)NC1=C(C(=O)OC)C[C@]2(CC)[C@H]3N(CC[C@]143)C[C@@H]1O[C@@H]12	257528192	QZRIMAMDGWAHPQ-NVHNMGGPSA-N	794.902	3.997	0	40	KHAB	biogenic
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)C1	260746469	SCUAWYWMCMRYID-AJTFRIOCSA-N	598.121	3.902	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1	260899564	METUAIPVYRGTBV-SFHVURJKSA-N	502.976	3.500	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	260902667	DYZRQWQXRHBPFR-VGSWGCGISA-N	512.047	3.967	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261037098	KCMKXMGICQTEOL-FIPFOOKPSA-N	568.715	3.993	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261098255	VNBRKDHFVAWDHZ-QGZVFWFLSA-N	512.047	3.886	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1NC(=O)c1ccccc1	408562057	XMBLJXUMDHQLTA-UHFFFAOYSA-N	523.611	3.573	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1cc(C(F)(F)F)ccc1Cl	408657337	PCJKTFOHSWNZNY-NSHDSACASA-N	518.275	3.687	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408941983	KWHSYUSLMWULFP-FUJWGRRUSA-N	579.856	3.547	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1cccc(Cl)c1Cl	408986381	QDXFCSHFZBUEOT-NSYTUHEQSA-N	577.442	3.577	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nnnn4-c4ccccc4)o3)c(=O)n2[C@H]1c1ccccc1	408994311	ZFRDOJMIPBTNKA-RTWFUWSXSA-N	570.656	3.518	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2Cl)c1	409409652	PSSISXZWYMPLNW-UHFFFAOYSA-N	550.058	3.722	0	40	KHAB	
O=C1CN(CCCOc2ccc(CN3CCC(O)(COc4ccc(Cl)c(Cl)c4)CC3)cc2)C(=O)N1	585272932	KVUIAMWLBACYLP-UHFFFAOYSA-N	522.429	3.720	0	40	KHAB	
COc1ccc(CN2CCOC[C@](O)(COc3cc(C)cc(C)c3C)C2)cc1OCCn1cc(C)cn1	585280894	BTWSAMLJDFQEAW-LJAQVGFWSA-N	509.647	3.847	0	40	KHAB	
CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)/C=C/c2ccc(Cl)cc2Cl)CCCCOC[C@@H](O)[C@H]1O	643551522	NVVIMLUQORADAQ-HYIUHFQXSA-N	559.531	3.646	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(NC(=O)c3cccc(F)c3)C2=S)cc1	720857	HDYHZUSLUOZMAE-JOCHJYFZSA-N	552.559	3.817	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2cccs2)cc1	2060173	NUALRSAPABLZSJ-SFQUDFHCSA-N	506.403	3.568	0	40	KHAB	
CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1[C@H](C)NC(=O)c1cccc(C)c1	2143500	QJBYQFIVLVNNKQ-HNNXBMFYSA-N	526.688	3.867	0	40	KHAB	
O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)sc2cc(O)ccc12	3946393	VHXYPEXOSLGZKH-WKRHDJAJSA-N	649.718	3.641	0	40	KHAB	in-vitro
COC(=O)[C@H](CSCc1ccccc1)NC(=O)[C@@H](CSCc1ccccc1)NC(=O)CCNC(=O)c1ccccc1	5432637	NXNXJILMSYKCDQ-SXOMAYOGSA-N	593.771	3.816	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc2ncccc2c1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N	6077471	BIMHAZAWKLCPEU-NRFANRHFSA-N	520.615	3.654	0	40	KHAB	
COc1ccc(OC)c([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)c1	6924622	RIGVVKMLMFYDJG-DEOSSOPVSA-N	567.668	3.687	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c1	12532499	BLXJNDKKUYDFOZ-SFHVURJKSA-N	508.040	3.870	0	40	KHAB	
CCc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	13689539	FLYOQESTXSGKNW-PCEYSVKOSA-N	504.590	3.939	0	40	KHAB	
Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(Cc4cccnc4)CC3)cc12	20083473	QOOOSIJENFXUFG-HHHXNRCGSA-N	512.662	3.939	0	40	KHAB	
COc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)Nc5cccc(C)c5C)CC4)nc3s2)cc1	41085905	SNIYEUPCZUBKBX-UHFFFAOYSA-N	504.616	3.793	0	40	KHAB	
Cc1c(NC(=O)c2ccccc2C(=O)Nc2c(C)n(-c3ccccc3)n(C)c2=O)c(=O)n(C)n1-c1ccccc1	95101126	YUSHJDTVMFINSU-UHFFFAOYSA-N	536.592	3.787	0	40	KHAB	
O=C(CC1(C(F)(F)F)OCCO1)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CC3(C(F)(F)F)OCCO3)cc2)cc1	97983359	HFCUHXTYUQWPHM-UHFFFAOYSA-N	612.501	3.787	0	40	KHAB	
CN(c1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1)S(=O)(=O)c1ccc(Cl)cc1	103129183	VUFQBJOPROMCLQ-UHFFFAOYSA-N	564.085	3.967	0	40	KHAB	
Cc1ccc(C[C@@]2(CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(c3ccccc3)C(=O)N=C2O)cc1	103512844	YDSAOZHTEJCPJE-ZRLASMASSA-N	510.594	3.928	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21	222783572	RYAOOHSCVGUUIJ-GDLZYMKVSA-N	577.703	3.702	0	40	KHAB	
C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222890776	ZDEZCFPQBKJCSD-FQEVSTJZSA-N	581.666	3.661	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223089207	IJAWDCZIBRQUPB-JOCHJYFZSA-N	524.083	3.757	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223134422	BSHWFLUOEOTHCC-ZWKOTPCHSA-N	527.609	3.982	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)Cc1ccccc1Cl	223285852	FXLFISDXALUWFU-UHFFFAOYSA-N	500.020	3.713	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	223385058	LKCVRRKDRKNEFC-RUZDIDTESA-N	541.645	3.891	0	40	KHAB	
Cc1cc(C)c([C@H](C)NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1C	223419471	OPPGMLKFCRZFND-INIZCTEOSA-N	500.402	3.860	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	223466648	UWSBGWILCHVRNX-RUZDIDTESA-N	537.682	3.795	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223627200	KCZPXKYPGXYYAG-QHCPKHFHSA-N	517.692	3.802	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	224029399	MPDOEFHZVHBGLU-SFHVURJKSA-N	524.083	3.837	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224461866	JLPKBSPPDQREGC-NRFANRHFSA-N	529.490	3.550	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224642749	PYQJTAAMVDACJL-JOCHJYFZSA-N	508.084	3.994	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224650791	DPQCWBIQOPGWLG-IBGZPJMESA-N	506.068	3.891	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224745694	NCDCBLQEZUPVND-AREMUKBSSA-N	507.656	3.617	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225222097	DFKRQHAWMSLLIM-IAGOWNOFSA-N	542.471	3.686	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225384884	KYDICTBIRKANTK-SANMLTNESA-N	525.671	3.803	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225478927	BCZSRDMCZSQUIV-MUUNZHRXSA-N	568.715	3.995	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	225536784	OERAHRZCLLZLIA-GMAHTHKFSA-N	517.692	3.882	0	40	KHAB	
S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1nc(Sc2ncccn2)cc(N2CCOCC2)n1	225998158	MDCMMHYJIODIRK-UHFFFAOYSA-N	558.133	3.943	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1	260855995	IMPFZAQHXOMUQD-OAQYLSRUSA-N	530.474	3.712	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260922026	GSOLEHBSIXQUOA-KNQAVFIVSA-N	538.110	3.879	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	261038699	YGLBLAGWGJRZRQ-CVDCTZTESA-N	566.120	3.989	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)Cc1ccccc1	408635386	AIFCSACYXASAAS-UHFFFAOYSA-N	572.083	3.613	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1ccccc1OCC	408739007	REDVAIOOEYGKAI-MFUBYVTQSA-N	587.492	3.977	0	40	KHAB	
CCOC(=O)COc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2	408823233	NIJCMDHGUKOSSV-OFCKJYIJSA-N	629.529	3.901	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)cc(I)c4O)c(=O)n32)cc1OCC	408932193	BNFVNOKXPNHLSL-QWTUVSAPSA-N	685.334	3.888	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409036290	VKQVBFAFXHUHNV-NRBGUCFGSA-N	675.554	3.529	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409087130	GKXMPIPBROOOJG-HGKWLZTNSA-N	570.067	3.503	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCn3cnc4ccccc4c3=O)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	524731273	QYLNMGPHWKMWJP-UCGGBYDDSA-N	655.752	3.826	0	40	KHAB	biogenic
COc1ccc(CN2CC(=O)N3CC[C@@H](CC(=O)NC4CC4)[C@@H](C=CCOc4ccccc4C2)C3)cc1	958317913	ZLZRUEOYYMGMJR-ZEQRLZLVSA-N	503.643	3.779	0	40	KHAB	
Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)C(C)C)cc1	686737	RFNCBVREZIDZEC-XMMPIXPASA-N	506.676	3.692	0	40	KHAB	
COc1cccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5ccc(Cl)cc5Cl)c4[nH]3)CC2)c1	1325073	QRHDAYYDPVMBBE-UHFFFAOYSA-N	513.385	3.898	0	40	KHAB	
NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)cc1	3288176	IUQNDDXGJNYZCZ-UHFFFAOYSA-N	546.740	3.550	0	40	KHAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)cc2)nc(OC)n1	6142701	ANJOJDYXMKOWHU-UHFFFAOYSA-N	609.686	3.688	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@@H]1c1ccc(OC)cc1	8437311	RHJKBITXMMEOLZ-NKYAOSOXSA-N	554.624	3.981	0	40	KHAB	
Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@]2(C)O4)no1	8672566	VNHKCEKJZJZVKW-RBLMETTKSA-N	539.032	3.765	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)nc1-c1ccccc1	8872456	FJOCNVOZQIOCIQ-UHFFFAOYSA-N	572.665	3.702	0	40	KHAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1OC	9463686	BZCVAUDEJYXXOF-OTNPHJDUSA-N	500.338	3.608	0	40	KHAB	
CCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)n2CC	12600833	RVCSQUNECZBBTH-UHFFFAOYSA-N	516.645	3.748	0	40	KHAB	
CN(C)C(=O)CSc1ccccc1C(=O)OCC(=O)/N=c1/sccn1Cc1ccccc1Cl	12770223	NQSBOJIBPMNPCH-WJTDDFOZSA-N	504.033	3.716	0	40	KHAB	
O=C1c2ccccc2C(=O)N1CCc1csc(-c2nc(CCN3C(=O)c4ccccc4C3=O)cs2)n1	12960980	ODBJJEFHZZLDOU-UHFFFAOYSA-N	514.588	3.944	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	13495799	RMLBWUALLZSQPH-RXVVDRJESA-N	508.604	3.637	0	40	KHAB	
COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cc(C(=O)O)ccc2OC)c(OC)c(OC)c1	13575735	QUXRBMSWQFXURL-STZFKDTASA-N	506.511	3.829	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1	20456283	NKLMSGPJPULWBV-UHFFFAOYSA-N	509.422	3.806	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)c1	22282094	XZKWFVBPWQIGNV-HXUWFJFHSA-N	500.642	3.780	0	40	KHAB	
Cc1cccc(NC(=O)CSc2nnc3n(CC(C)C)c(=O)c4ccc(C(=O)NC(C)C)cc4n23)c1	33256691	UFBOIVYKDKIFBW-UHFFFAOYSA-N	506.632	3.878	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c2ccccc2F)cc1	60028630	PXXXGPCRROFPGY-UHFFFAOYSA-N	569.640	3.867	0	40	KHAB	
O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2	70706591	HTKSYLRHCHFDLG-GVVNTEAZSA-N	554.990	3.713	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	97959625	AJUNSNUJRVUYDF-XQJRBFNUSA-N	531.403	3.709	0	40	KHAB	
O=c1/c(=C/c2cc(Br)ccc2OS(=O)(=O)c2ccccc2)sc2nc3ccccc3n12	101057207	ASXVWBBBCRQLFO-MOSHPQCFSA-N	513.394	3.987	0	40	KHAB	
C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1	102383496	RBEUADOGLCTJHQ-HNNXBMFYSA-N	534.660	3.812	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1	102958607	ROTBHYDWKXCPBS-UHFFFAOYSA-N	524.020	3.652	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1	103084316	GWZYRNLWJKXABS-UHFFFAOYSA-N	580.084	3.519	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1	111469887	MGSYAYSHGUYBIL-ZEKHAJRLSA-N	526.614	3.953	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	112246515	RILRZQMGJKFGRB-UHFFFAOYSA-N	575.709	3.877	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	215985339	NIEPSUMMNAARFG-UHFFFAOYSA-N	591.715	3.641	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222786136	FZJRDVXCUHEWQV-QGZVFWFLSA-N	534.009	3.822	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222799169	WDBSUHOXDMTTRC-LJQANCHMSA-N	620.124	3.733	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1	223212344	SGWOSLYQWVDCFO-LJAQVGFWSA-N	517.645	3.847	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223331636	BODQIAASBMUTEZ-NRFANRHFSA-N	554.109	3.845	0	40	KHAB	
Cc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	223806691	DKTKVWBUGWYEHT-QFIPXVFZSA-N	557.713	3.789	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224410313	DGTPQLTVAYMIRR-HXUWFJFHSA-N	560.500	3.720	0	40	KHAB	
COc1cc2c(cc1OC)N(Cc1ccccc1)S(=O)(=O)C(C(=O)NCCOc1ccccc1)=C2C	224584297	LDUUMHJXFHKYAM-UHFFFAOYSA-N	508.596	3.980	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224700014	UQRLHDRMSLXBIA-JOCHJYFZSA-N	517.692	3.883	0	40	KHAB	
C[C@@H](CNC(=O)CCCN(c1ccc(I)cc1)S(C)(=O)=O)c1ccccc1	224723312	BZRBXCUBNHAECW-INIZCTEOSA-N	500.402	3.757	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N(C)Cc1nc(-c2cccs2)no1	224807084	MJESTYJQOIDWFY-UHFFFAOYSA-N	504.634	3.573	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	225026538	QQQVAPFBGNUCGH-HSZRJFAPSA-N	567.708	3.984	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225505445	KSXOZNFKMPBNOH-MHZLTWQESA-N	597.709	3.919	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)Cc2ccc(Cl)c(Cl)c2)cc1	226015285	VMTFRLWCRJCHDU-UHFFFAOYSA-N	528.487	3.828	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260951088	JXTJIPSNQKIAAT-VXKWHMMOSA-N	545.702	3.644	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	260978296	AUSWTMDZPPILDC-RBUKOAKNSA-N	568.534	3.946	0	40	KHAB	
Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1C	408545658	LYUPXSYFOGGNBR-UHFFFAOYSA-N	507.612	3.791	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(OC)c(O)c(OC)c4)c(=O)n32)cc1	409079043	JVIOLEFRJSOFHI-MKWGYRPRSA-N	557.628	3.605	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1	409094845	GISYXCRFDTYDRE-RGVLZGJSSA-N	502.520	3.840	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409095459	HXURSUPKHNJJSY-XPCGLTFESA-N	570.509	3.883	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC	409098291	KVVYRYSPWWLLNP-XXMKCSCWSA-N	500.624	3.594	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409104258	CCQBZAAGUZPHDU-SEXPAEGTSA-N	616.534	3.598	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)ccc1OC	409106484	MJBZPHGDDOOUFS-QPJBPQEWSA-N	565.692	3.528	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC	409164702	MJSFRLWSLPRFTD-ODLFYWEKSA-N	534.974	3.974	0	40	KHAB	
COc1cc(C(=S)N2CCOCC2)cc(I)c1OCC(=O)Nc1cccc(C)c1	409247825	BNYLFUVETWTGGG-UHFFFAOYSA-N	526.396	3.633	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1	409355570	DDRQLHPMGSXHQS-UHFFFAOYSA-N	522.414	3.959	0	40	KHAB	
COc1cc([C@@H]2c3cc4c(c(OC(=O)c5ccccn5)c3C[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	5699586	KUULVHUCUZTVRN-IEKZBVHVSA-N	519.506	3.533	0	40	KHAB	
COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(OC)c(OC)c4)cc3)CC2)c1	8903386	RUXIQXOODDWKAI-UHFFFAOYSA-N	505.571	3.936	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)sc2c1CCN(C)C2	9369204	PZPQMFQXLJSYDQ-CALCHBBNSA-N	519.689	3.832	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(c2ccc(CC)cc2)S(=O)(=O)c2cc(C)ccc2OC)CC1	10300690	RLAKHPVJHBLYCL-UHFFFAOYSA-N	502.633	3.563	0	40	KHAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1F	12483337	ZXYKQQBMOPWNMX-MUAVYFROSA-N	529.616	3.987	0	40	KHAB	
Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1	12922875	WYSYZZLFYUJYHW-JOCHJYFZSA-N	521.643	3.518	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	13031110	MYRUXNAQWJJOSE-HHHXNRCGSA-N	514.586	3.534	0	40	KHAB	
CS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCc4ccccc4C3)c2)cc1	13120557	BKMFTRTXVICGQY-UHFFFAOYSA-N	505.017	3.743	0	40	KHAB	
COc1ccc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@H]2C(=O)Nc2ccccc2C)cc1	28627796	BRGUNRFYOARZJX-UAWZMJIKSA-N	511.603	3.642	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1	57608843	MICLCRKCXLGZES-VWLOTQADSA-N	500.559	3.554	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4c(OC)cc(OC)cc4OC)c(=O)n32)cc1	97959622	FJSZJRQHBXIPGI-ASZNLBCTSA-N	571.655	3.908	0	40	KHAB	
Cc1ccc(Cn2nc(C)c(C(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)c2Cl)cc1	98050532	HWPZADDECUISCD-UHFFFAOYSA-N	535.048	3.985	0	40	KHAB	
Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)c(C)c2oc1=O	102573691	DYNUCIHLRJJBRS-PBWRJCPJSA-N	546.664	3.978	0	40	KHAB	
C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1	102975595	PTMBKDRYTULLIX-KRWDZBQOSA-N	545.564	3.786	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2n1CC(=O)Nc1ccccc1C(=O)OC	104814650	UFCHYUXFKYCRDN-UHFFFAOYSA-N	532.578	3.979	0	40	KHAB	
COC(=O)c1cn(C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c2ccccc12	222590221	SKSOUVAOSONKTK-UHFFFAOYSA-N	568.604	3.998	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1	222609775	BXNQFFRRAXKQRA-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	222856881	WXMBQMZBSWLADJ-AREMUKBSSA-N	558.100	3.809	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223376217	JHITWVDLOBHISS-RUZDIDTESA-N	528.074	3.882	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223420170	MIXFRSNJKKLRFU-NRFANRHFSA-N	512.047	3.967	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223572085	MTYLYJWTDQYCQQ-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223574447	JNTCRUCVUCHESI-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223963586	TXPJAZZDODFPJD-JOCHJYFZSA-N	568.534	3.947	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1OC	224327986	RKYAOWLOZHLBKJ-KRWDZBQOSA-N	574.527	3.966	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224788958	XIPRPHJKKRUKCP-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)c(C)c1	225081186	BIJOSFVSPBNDBF-UHFFFAOYSA-N	513.597	3.558	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225400434	ALIAMUBLQKCWMR-QFIPXVFZSA-N	554.507	3.557	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225627099	HWXXYBGQKWQDPI-RUZDIDTESA-N	574.099	3.509	0	40	KHAB	
COc1ccc(C(=O)N2CCC[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)cc1OC	257277276	NXEMDHBGKRXQFW-HHHXNRCGSA-N	517.022	3.908	0	40	KHAB	
CCN(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(OC)c(Cl)c1	260728267	AFPBYVDFZZSTEM-AREMUKBSSA-N	572.083	3.512	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260764751	VBPHZZMXOHBLQI-HSZRJFAPSA-N	567.708	3.982	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260774599	XVOMCWHBXIZVSY-HXUWFJFHSA-N	517.692	3.701	0	40	KHAB	
C[C@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1)c1ccc2c(c1)OCCO2	260834442	MBHBWSCTZWJRBU-UPCLLVRISA-N	514.987	3.945	0	40	KHAB	
COC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1	408584448	PVFJOUZLLFSOOY-NRFANRHFSA-N	517.401	3.764	0	40	KHAB	
Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1	408665370	DTYXISPDRARIAR-ZDUSSCGKSA-N	543.201	3.740	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC)cc3Br)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408726508	ODBYUVPNKRMKNV-ITIZVALFSA-N	617.518	3.985	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccs2)n2c(s/c(=C\c3ccc(OCC(=O)OCC)c(OCC)c3)c2=O)=N1	408927648	RBZMTAODVJSGFP-HZHYMEEXSA-N	584.716	3.981	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409084978	YBMMWKVCZFGYDA-FNUHDPNESA-N	543.439	3.578	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@H]1c1cc(Br)ccc1OC	409151611	IAEIUKLVLRHOSS-XNOUSZLFSA-N	718.626	3.944	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409184296	XBKNGNLYCBEMQD-UHFFFAOYSA-N	633.745	3.730	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	409275232	STJOGAKHLZKVRU-ZBXXMNEPSA-N	578.672	3.658	0	40	KHAB	
COC(=O)c1ccc(N(C(=O)[C@@H]2COc3ccccc3O2)[C@@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1	931393	YBPUCKPVQMLBON-RRPNLBNLSA-N	546.624	3.878	0	40	KHAB	
Cc1ccc2[nH]c(C3CCN(S(=O)(=O)c4ccc(S(=O)(=O)NC5CCCC5)cc4)CC3)nc2c1	1327703	JYNSCYIRUQHWOR-UHFFFAOYSA-N	502.662	3.661	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OCC)c3O)c(=O)n2[C@@H]1c1ccccc1	2148416	QBKGUJVZBUZVMZ-PRWBYUBPSA-N	543.439	3.665	0	40	KHAB	
CCCCN(C(=O)CSc1cc(C)c2ccccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	3295637	QRVNTBYQXZFUTA-UHFFFAOYSA-N	503.628	3.949	0	40	KHAB	
Cc1cccc(N(C(=O)Cn2nnc(-c3ccccc3F)n2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)c1	6442208	NROYPTUUIIJBAE-DEOSSOPVSA-N	501.566	3.872	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@H](C(=O)NC[C@H]3CCCO3)c3ccco3)n2)cc1OC	8625138	LKYPNOSPVWETQT-ZBLYBZFDSA-N	595.056	3.669	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccc(OC)cc1)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)C(=O)c2ccccc21	8713403	WADZZWMYJSFKRE-DEOSSOPVSA-N	515.566	3.679	0	40	KHAB	
Nc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1	12140427	HOSRSAJIMGBQAX-UHFFFAOYSA-N	500.314	3.920	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N	12473436	LDEZFWRISUVVQX-NRFANRHFSA-N	513.570	3.939	0	40	KHAB	
CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NCCc2ccc(OC)c(OC)c2)ccc1OC	13137194	XYWSTDOEYMMRKL-UHFFFAOYSA-N	512.628	3.896	0	40	KHAB	
Cc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1	14411934	MXDDLVOHGYGFBG-UHFFFAOYSA-N	513.641	3.614	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(C)cc1	20235692	VPUBJZWFZVRYBQ-UHFFFAOYSA-N	507.656	3.933	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22871691	RCNJPGWFLYSQOV-NDEPHWFRSA-N	541.656	3.964	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)n2C)sc2c1CCCC2	33357973	LOJJIZOJQNUYNU-UHFFFAOYSA-N	543.671	3.602	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(OC)c2)Cc2ccccc2)c1	33871175	LVLBFUUVFVEUIY-UHFFFAOYSA-N	500.573	3.551	0	40	KHAB	
CC[C@H](C)c1ccc(O[C@H]2O[C@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@@H](O[C@@H](C)C(=O)O)[C@H]2NC(C)=O)cc1	35057074	WODZXGDTHGVULD-NRXLLCJFSA-N	513.587	3.781	0	40	KHAB	
COc1cc(Br)cc2cc(C(=O)N3CCN(CCN4C(=O)c5cccc6cccc(c56)C4=O)CC3)c(=O)oc12	59222260	YSQPNOUIZZEFAH-UHFFFAOYSA-N	590.430	3.771	0	40	KHAB	
CC(C)(C)OC(=O)NCC(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(F)cc2)CC1	70687000	FOLLZYYVVXVPAD-VWLOTQADSA-N	565.646	3.736	0	40	KHAB	biogenic
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](CC(C)C)N[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	70712291	JLNQDANHHJTZQX-DXXKLULQSA-N	548.599	3.553	0	40	KHAB	biogenic
CC(C)C[C@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	98007027	OXQWRDPRSYEMRK-YXKGNLPJSA-N	562.670	3.637	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)cc1C	100323901	DEJWSCVGMJQGDW-XMMPIXPASA-N	547.612	3.990	0	40	KHAB	
CCOC(=O)[C@H]1[C@H](c2ccc(OC)c(OC)c2)C2(C(=O)OC3(CCCCC3)OC2=O)[C@H]2c3ccccc3C=NN12	100984151	GCOAZBKRJLGGAY-ISJGIBHGSA-N	548.592	3.870	0	40	KHAB	
O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(O)cc1O	103071570	NRNUZMDJOQMLBD-UHFFFAOYSA-N	537.619	3.556	0	40	KHAB	
O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	108888661	GPJJSVYWMTYHIJ-UHFFFAOYSA-N	531.631	3.834	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)CC2)cc1	113635151	TVOLWVKCNGJOMP-UHFFFAOYSA-N	541.695	3.868	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222428090	RDDQLTJGYYTAFI-JOCHJYFZSA-N	538.508	3.856	0	40	KHAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc(OC)c1OC	222706852	YPZCIOFWYUAVBV-UHFFFAOYSA-N	540.638	3.891	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	222908295	BTYHGYHZAJAFTR-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223113925	AXTPWRBSNHZAPF-JGCGQSQUSA-N	653.245	3.802	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223780055	OQHZUMJOFDHBQK-QFIPXVFZSA-N	552.093	3.949	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)S(=O)(=O)N(C)C)c1	224040198	KWRHDPNFBFFVMH-FQEVSTJZSA-N	537.126	3.902	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)c2)cc1	224241998	LRMNUUDSHNBHHD-UHFFFAOYSA-N	552.074	3.508	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225085434	ZLMDYBCUWYMANC-DEOSSOPVSA-N	543.686	3.746	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225394098	AXEJPTCLSSXDED-PKOBYXMFSA-N	524.083	3.755	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225560983	PRZKVHAXVIOABA-INIZCTEOSA-N	500.448	3.701	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)Cc2ccccc2)cc1	226009381	PGXHTHTWQFLASD-UHFFFAOYSA-N	521.639	3.690	0	40	KHAB	
O=C(COc1cccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)c1)Nc1ccc(Br)cc1	256055660	OUOPQKIAMOJVFM-MOSHPQCFSA-N	534.395	3.541	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1	260874338	LQNCJLXLMAHQRP-HHHXNRCGSA-N	521.683	3.926	0	40	KHAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n21	408956759	RSWWZWOZSVKYGS-WNOXZJQASA-N	571.449	3.687	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1cccc(OC)c1	408998481	UPZPBJFWTFTRKL-FBRKSOCZSA-N	554.624	3.870	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)C)c(=O)n2[C@H]1c1ccccc1OC	409085693	CSYFITKNWXVCFE-ASSGYOTOSA-N	519.667	3.899	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	409162335	UNSRNPRGXRGHMM-FEYWKWKCSA-N	552.052	3.586	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)ccc1OC(C)=O	409194241	IMWSRGAQUDHWCQ-HZHRSRAPSA-N	525.583	3.522	0	40	KHAB	
CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)CC2CCN(S(C)(=O)=O)CC2)Cc2cc(Cl)ccc21	643554164	MIMNZWVYFXFDIP-UHFFFAOYSA-N	575.175	3.989	0	40	KHAB	
COc1ccc(CCC(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)cc1OC	643578536	FUNQKORZALCOOK-UHFFFAOYSA-N	524.658	3.943	0	40	KHAB	
CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)OC	2332242489	YUUFWKCRYDSIIM-GTUCWMSVSA-N	719.866	3.682	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCC(=O)Nc3ccccc32)cc1	1325887	XRCZWOGIVNQWRM-HHHXNRCGSA-N	521.581	3.818	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(Cc1ccccc1F)C(=O)c1snc(C(N)=O)c1N	6074454	GABDUFRCZNLKCQ-LJQANCHMSA-N	518.014	3.915	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)cc1	7060575	QQGLOGCGBVIBIP-JTSJOTPCSA-N	632.693	3.613	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1	12711155	PKPKZWHWSGKFMP-QHCPKHFHSA-N	521.643	3.897	0	40	KHAB	
COc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1	19940401	HGICYNMQJZLQCU-MHZLTWQESA-N	513.646	3.936	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	30860750	LMXFLEGNURVGCJ-NRFANRHFSA-N	523.036	3.719	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c2cc(Cl)ccc2OC)cc1OC	59980615	DENYBJMBQYKZEW-QGZVFWFLSA-N	597.111	3.842	0	40	KHAB	
Cc1oc2cc3oc(=O)c(CCC(=O)N[C@@H](C(=O)NCCCC(=O)O)c4ccc(O)cc4)c(C)c3cc2c1C	70706007	HLRMXHZNVYJYMM-HHHXNRCGSA-N	534.565	3.941	0	40	KHAB	biogenic
C/C=C(\C)[C@@H](O)[C@@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c1C	77257369	ZIBGPNICZWZARG-NJFHTDPASA-N	561.716	3.958	0	40	KHAB	biogenic,in-vitro
COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(O)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	98046197	ATRIJWHRTOQCEB-GVMLUORFSA-N	527.602	3.597	0	40	KHAB	
Cc1cccc(OCC(=O)NC(=S)Nc2c(I)cc(I)cc2C(=O)O)c1	100008937	VACGKEUTCKVJRQ-UHFFFAOYSA-N	596.184	3.794	0	40	KHAB	
COC(=O)[C@@H](OC(C)=O)[C@H]1C(C)(C)C(=O)[C@@H]2C=C3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4c3ccoc3)[C@@]1(C)C2=O	100060212	YEAXMHFWUBJUEN-GYFLQMTFSA-N	526.582	3.762	0	40	KHAB	biogenic
O=C(NC1CCCC1)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1	100285741	KPYZHROEIGUNNW-MUAVYFROSA-N	622.773	3.783	0	40	KHAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1OC	100310102	XGOMEEUOSCXFEP-JOCHJYFZSA-N	539.658	3.761	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2cccc(-c3cs/c(=N\c4ccccc4)n3CCCN3CCOCC3)c2)C[C@H](C)O1	101345827	ZETMWYUPFHKMJM-MYJZRRDVSA-N	556.754	3.969	0	40	KHAB	
COc1ccc(-c2noc(Cn3c(=O)c4ccccc4n(CC(=O)Nc4ccc(Br)cc4)c3=O)n2)cc1	102089284	ADYCFSHNYHASMS-UHFFFAOYSA-N	562.380	3.671	0	40	KHAB	
CCCOc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)cc1OC	103026717	YVUWTTYFZCPQJF-UHFFFAOYSA-N	532.537	3.698	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(F)cc3)cc2)n1	216324414	SUAKGCLCUHFGOK-UHFFFAOYSA-N	555.613	3.559	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1	222782614	SFOUGOZTQSSNJL-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	222817851	NERCBKMKQXPDLD-RUZDIDTESA-N	517.692	3.917	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2	222831530	AMIHBMARFPQYHM-UHFFFAOYSA-N	626.540	3.783	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	222931292	DHOFAJMCCZSJMP-SANMLTNESA-N	523.655	3.752	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1	223010056	BWMAOILAWQVJPJ-LJAQVGFWSA-N	580.751	3.720	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223467597	DSCDJSHYNLYHKP-AREMUKBSSA-N	525.646	3.676	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	223809795	STZGPLNRFSPZMW-IBGZPJMESA-N	550.519	4.000	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224026237	VVNOKEJZWKBUDD-QFIPXVFZSA-N	583.707	3.770	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224049686	WRMQHLHKJHRNCQ-XMMPIXPASA-N	501.693	3.836	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224055402	VIORGRNHNLNXDB-NRFANRHFSA-N	515.676	3.554	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224220084	UHGHDJALENXCEN-QHCPKHFHSA-N	515.676	3.636	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224659406	CKHTUCWZSKJJBX-INIZCTEOSA-N	528.021	3.860	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224715822	SDLFFHHSJUAFON-INIZCTEOSA-N	544.899	3.810	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	225649906	RLXNPGZKIYDMRM-NZQKXSOJSA-N	505.656	3.931	0	40	KHAB	
CC1(C)CC2(CCN(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)CN1S(=O)(=O)Cc1ccccc1	257303330	SGTVLIHNFFCSPV-UHFFFAOYSA-N	602.823	3.896	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260945946	JGPDRFHJNYWFLQ-OAQYLSRUSA-N	517.692	3.964	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408752150	GFDXUHRJXUXPOV-OLROSQPISA-N	533.831	3.833	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCCO5)c(=O)n32)c1	408770208	URPPMPRFFBKUEU-BIWBSIMWSA-N	539.613	3.654	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1cccs1	408784268	VAXOQMVSDMJZBY-JAORQVBISA-N	638.505	3.788	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccs2)n2c(s/c(=C\c3ccc(OCC(=O)OCC)c(OCC)c3)c2=O)=N1	408927649	RBZMTAODVJSGFP-VFHYMGCCSA-N	584.716	3.981	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1	409162145	CWVZXLBJPKLCCC-FJSZTYFPSA-N	621.781	3.920	0	40	KHAB	
O=C(c1cnc2ccccc2c1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578918	LUEOIIVWWZWQBN-URLMMPGGSA-N	545.680	3.798	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(I)c1O	1008165	BGWOOZOIMHVVQU-SXGWCWSVSA-N	524.336	3.989	0	40	KHAB	
CN(C)/C=c1\sc2c(S(=O)(=O)c3ccc(Cl)cc3)cc(C(=O)c3ccc(Br)cc3)n2c1=O	3333321	JEDKXUTWJZUAHO-PDGQHHTCSA-N	551.871	3.859	0	40	KHAB	
COc1cccc(-n2c(S[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1	3370716	AIAMHSZUHAEEMG-SFHVURJKSA-N	595.703	3.719	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@H](C(=O)NCCC(C)C)c1ccc(F)cc1	6600055	VJNJKCGNVFKFJU-VWLOTQADSA-N	528.604	3.777	0	40	KHAB	
Cc1ccc(CN(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	8829255	PONOHZQTZBEKML-OZXSUGGESA-N	505.640	3.852	0	40	KHAB	
Cn1c(-c2ccccc2)c(C(=O)COC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c2ccccc21	12608630	SJEJRHMZMFQKQM-PMERELPUSA-N	507.546	3.965	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)o1	12702773	LFELIRFXYUWIJX-AREMUKBSSA-N	514.586	3.776	0	40	KHAB	
O=C(NC1CCCC1)[C@@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	12704181	VMDJZNVNDYWLEH-NFBKMPQASA-N	529.066	3.863	0	40	KHAB	
COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1	19855905	MLJYKCDREGJJHW-UHFFFAOYSA-N	518.975	3.978	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(OC)c(OC)c2)cc1Cl	20006614	JZPRRNBVUCEOTJ-OAQYLSRUSA-N	519.019	3.572	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CCN(c2ccccc2)CC1)OCO3	20081008	XPRDSIYUESXXIK-SANMLTNESA-N	513.602	3.660	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(F)cc2)CC1	20449697	KPEGUCNJNGNRFL-LJQANCHMSA-N	509.603	3.937	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	22520193	OAUHALZQLFURCQ-UHFFFAOYSA-N	514.629	3.618	0	40	KHAB	
O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C[C@@H](O)COc2ccc3ccccc3c2)CC1	22853668	RIOPHIYNQOGISJ-RUZDIDTESA-N	509.606	3.647	0	40	KHAB	
CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2[nH]c1=O	33937118	TXBHXBZIMGWNHJ-ISKFKSNPSA-N	516.602	3.884	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4cccnc4)c3C)c(=O)n2[C@@H]1c1ccc(F)cc1	59600491	ACVOPXVTBWOKGJ-AQIZGWBQSA-N	516.598	3.740	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@H](C(=O)c3ccc4c(c3)OCO4)[C@@H]2C1=O	70686892	SMQBGCVLPNFXKE-QUMGSSFMSA-N	522.513	3.600	0	40	KHAB	biogenic
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	96300083	NSODTIBRLQHEEU-KEHCTXMOSA-N	521.702	3.892	0	40	KHAB	
CC(C)(c1ccc(NC(=O)CSc2nnc(N)s2)c(O)c1)c1ccc(NC(=O)CSc2nnc(N)s2)c(O)c1	97994892	QNLBEYHIIUVSLY-UHFFFAOYSA-N	604.765	3.753	0	40	KHAB	
COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(I)cc1C(=O)O	100007567	QPRJEBSCCKTHQW-UHFFFAOYSA-N	535.157	3.887	0	40	KHAB	
CCOC(=O)[C@H]1C(c2c(Cl)cccc2Cl)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	101460222	FBLINOOMQTVGHP-FPISHFTHSA-N	542.256	3.541	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1Br)[C@@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	101494585	FAWWRWIMNMAXFV-PHBCIFJZSA-N	553.416	3.989	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4sc5c(c4C(N)=O)CC[C@H](C)C5)cc3C2=O)cc1	103137730	YSXAALRNHNNCHY-AWEZNQCLSA-N	574.615	3.526	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CCC(N)=O)c4ccccc34)c(=O)n2[C@@H]1c1cccc2ccccc12	108044045	DVURPKIJLOLCMA-RGDUZTMSSA-N	564.667	3.782	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCc3ccco3)c(=O)cc1[C@@H](NC(C)=O)CC2	108449691	MEWLXKRAPPNILA-AOMKIAJQSA-N	535.597	3.573	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	111461029	LSLFDWFIUCBERR-VVNKCDPRSA-N	617.518	3.985	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3N(C)S(=O)(=O)c3ccccc3)cc2)n1	215975516	LRPGRGYWTICYKQ-UHFFFAOYSA-N	537.623	3.663	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222423856	ZFMIOEKSVXDRPR-QFIPXVFZSA-N	523.655	3.503	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](C)N(Cc2ccccc2)C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1	222735134	OERIZWYZGKLRJG-QFIPXVFZSA-N	549.693	3.802	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	222750006	XPFTYROADMMJFY-AWEZNQCLSA-N	520.866	3.885	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	222931537	KLXQFMIQTWRDAA-XMMPIXPASA-N	505.656	3.746	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223423811	AAPDVGJDHIUION-QFIPXVFZSA-N	505.656	3.931	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	224061047	IERTVPUWUUJJTG-HSZRJFAPSA-N	537.682	3.795	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@@H](C)C(=O)NCC(C)C)c1	224169499	GPGPDGDEPZINBK-QFIPXVFZSA-N	509.672	3.958	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224595060	NYJYXJDTJANTQT-HHHXNRCGSA-N	555.672	3.767	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224654658	SMMZLCXCNWWYHG-DEOSSOPVSA-N	545.702	3.502	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224654724	BSEYUOLKPBVKFC-MRXNPFEDSA-N	517.545	3.552	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224720104	HIKIAEXIZCMXCG-IBGZPJMESA-N	521.630	3.905	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225022779	XZPBRUGINZBHQY-XMMPIXPASA-N	598.519	3.758	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1	225201226	ZGGCNPGJRFCQKR-SFHVURJKSA-N	518.010	3.838	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	225481614	ISAHLLPDVGTRAJ-ZDUSSCGKSA-N	551.290	3.685	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	225757118	PSQUAAOEKBFXBE-PXDATVDWSA-N	517.692	3.800	0	40	KHAB	
CNc1nc(-c2ccc(OC)c(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)c(OC)c4)C3)c2)cs1	226050598	LBYVKOFDMJPQAQ-QGZVFWFLSA-N	546.671	3.917	0	40	KHAB	
C[C@@]1(OC(=O)c2ccccc2)[C@@H](N2C=CCC(C(N)=O)=C2)O[C@@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	230489485	VUXPYRXHACFVRS-AKNLYBCOSA-N	582.609	3.998	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260819666	XGENTTJMAAQEDR-HXUWFJFHSA-N	503.640	3.685	0	40	KHAB	
Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1	408579731	OOXIGLVKVVBCII-AVRDEDQJSA-N	544.446	3.732	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(C/C=C/c4ccccc4)CC3)C2)cc1Cl	408592147	KGNYNMDKMZLOOJ-FSNDINTDSA-N	518.079	3.607	0	40	KHAB	
Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc3Cl)CC2)c1C	408598015	YUSJJPMDKMRMTE-UHFFFAOYSA-N	506.068	3.859	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1ccc(OC)cc1	408756388	RPCCYKIZJPMCCZ-QPWQWLJXSA-N	554.624	3.715	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408758747	QHGNHRCXKHFJCW-FQWZWQHVSA-N	586.666	3.970	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1cccs1	408784272	VAXOQMVSDMJZBY-JCAJYURWSA-N	638.505	3.788	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408942859	RVJZHNZFUSJOQP-RTOMEVGKSA-N	692.528	3.662	0	40	KHAB	
CC(C)CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3F)cc2)C1	409137652	XRAPDUCWKFWUAH-HNNXBMFYSA-N	506.372	3.731	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409140584	JPKWUVDVNNZBSF-HRDPAUATSA-N	595.677	3.690	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Br)cc2)cc1	409201129	VQRAONTVOBDGQQ-UHFFFAOYSA-N	572.890	3.580	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1I	409375883	QKNZKTDFTZYOFC-YBEGLDIGSA-N	684.290	3.887	0	40	KHAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccccc5)ccc41)CC[C@@H]3O)N(Cc1ccc(F)cc1)C2	514287614	QSJUIWRFKMFSLF-NZFNEECCSA-N	573.665	3.673	0	40	KHAB	
COC(=O)C1=C2[C@@]3(OC(C)=O)C[C@H]4C[C@@H]5[C@H]3CC[C@H](C)N5[C@]24[C@@H]2CC[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]2[C@@H]1OC(C)=O	2048392586	ORUDPNXLVHQHOC-LUYNFTHTSA-N	635.710	3.532	0	40	KHAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3c(F)cccc3Cl)c2=O)=C(C(=O)OCC)[C@H]1c1c(F)cccc1Cl	1875276	DQMATGHKPDHTGQ-XGHXRCDJSA-N	581.424	3.525	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	2120753	BPEQQUKBWXWCKT-PNZYDNNZSA-N	547.633	3.614	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)c(Cl)c1	6134593	FMWYTDMLGLDKBI-SFHVURJKSA-N	507.975	3.760	0	40	KHAB	
CCOc1ccc2nc(S[C@@H](C)C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)sc2c1	12312160	MHHUWMLNRCRQSF-HNNXBMFYSA-N	507.659	3.835	0	40	KHAB	
COc1ccccc1CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	12602960	XDETZUSSOBSICD-QFIPXVFZSA-N	517.445	3.706	0	40	KHAB	
COc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)NC(=O)c1ccccc1	13575868	YURJFLXSXPJQOY-NDENLUEZSA-N	506.511	3.829	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1	19856039	JIYHAEISEAJHJW-UHFFFAOYSA-N	510.568	3.711	0	40	KHAB	
COc1ccc(CCN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1OC	20081780	KCHDNJROUDMULU-DEOSSOPVSA-N	532.645	3.573	0	40	KHAB	
Cc1ccc2c(=O)c(-c3nc(-c4cccc(F)c4)no3)cn(CC(=O)NCc3ccc4c(c3)OCO4)c2n1	21655141	PIDNWMJMIMTKTQ-UHFFFAOYSA-N	513.485	3.606	0	40	KHAB	
O=S(=O)(NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc(Br)cc1	22227752	JFXRDDHKOVYRDN-UHFFFAOYSA-N	501.468	3.581	0	40	KHAB	
Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1	100284987	LNZUKWTVQPKQOI-DEOSSOPVSA-N	529.622	3.851	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1N	100323922	NJETXSQTVGYQAN-QFIPXVFZSA-N	537.548	3.513	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222417692	IHMLGVIMVHVZJG-QFIPXVFZSA-N	553.681	3.679	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	222469945	UGPMFMAFAJJDDO-DEOSSOPVSA-N	532.037	3.631	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	222788285	ZVNFYHARXKBGCX-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1	222829734	IRRPHLYKIGTMBA-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223106890	DUFXHNVKGQALGM-RUZDIDTESA-N	619.525	3.833	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223110741	VDYZFMFDSHSDMP-IBGZPJMESA-N	538.508	3.857	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	223782935	FCRUTQYBEGILSY-OAQYLSRUSA-N	571.671	3.900	0	40	KHAB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1)c1ccc(S(C)(=O)=O)cc1	223858732	PZGJAMLAGGJKTL-OAHLLOKOSA-N	533.499	3.816	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223895979	HBSSKYFZKXCWLI-KRWDZBQOSA-N	514.475	3.930	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223902261	IZMQDPRIOYHCNK-HNNXBMFYSA-N	528.458	3.515	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)s1	223914643	JQCSRELSMSRQJT-UHFFFAOYSA-N	506.631	3.782	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224132492	SGDBCBOPJYPTJJ-QGZVFWFLSA-N	524.481	3.547	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224304260	GPNCLOUQVMQUOJ-FQEVSTJZSA-N	500.448	3.557	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224324998	GGLANXQNSPQSHF-FQEVSTJZSA-N	500.448	3.703	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224606243	WBGWAAANDOYAHC-HSZRJFAPSA-N	508.084	3.994	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224611508	RBIJJLYLWATAOJ-HSZRJFAPSA-N	599.535	3.945	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224964205	RVLSIXFVWFSMSF-IBGZPJMESA-N	566.120	3.989	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224965337	MEHXNHSEZABQCM-KRWDZBQOSA-N	529.490	3.550	0	40	KHAB	
O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	225118425	UGYGHJYMCAFUIN-UHFFFAOYSA-N	519.652	3.964	0	40	KHAB	
COc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	225131346	UAKYPCRRCHYDOW-KWXIBIRDSA-N	531.653	3.501	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	225221877	VOMXYBCGARIVDR-QFIPXVFZSA-N	553.681	3.679	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225223682	IVCIEWBGEZIUFC-FUHWJXTLSA-N	512.047	3.886	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	225696301	GHFLANMFDNAOQW-FQEVSTJZSA-N	508.084	3.871	0	40	KHAB	
CCN(CC(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(Br)cc1	226054452	AZZBYOBBSZLWSM-VWLOTQADSA-N	586.508	3.613	0	40	KHAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2c3ccc(Br)cc3C[C@@H]2C)C1	260731310	DVBVVQXLSKVXAE-GJZGRUSLSA-N	511.413	3.975	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	261060409	NSEQNQKRUDEBJD-SJORKVTESA-N	542.471	3.686	0	40	KHAB	
Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCCn3ccnc3)CC2=O)cc1	408577946	JPHYYCLIHHLJMU-FQEVSTJZSA-N	568.472	3.839	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408759807	MDDCNJQPKPENDV-YVVITCHPSA-N	516.575	3.546	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408834396	YWOFGYVGLNWQJQ-MUMAZLPKSA-N	508.905	3.700	0	40	KHAB	
COc1ccc(OC)c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)c1	408979843	SQTDZUNFFRKUTQ-PRLWALMFSA-N	571.655	3.908	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@H]1c1ccc(Br)cc1	409002703	WIBLHSZDNHDYEV-BXBOZWQASA-N	599.244	3.758	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2cc(Br)ccc2O)C1=O)N1CCN(c2ccccc2)CC1	409013389	UUJAMHLFHBZXHI-CPNJWEJPSA-N	502.390	3.540	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c2=O)=N1	409150869	DQSHCUORTODZJX-CCLVUABDSA-N	714.635	3.596	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	409170102	UATZAGYQFRMANT-NUGJUAEZSA-N	653.757	3.954	0	40	KHAB	
O=C(CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O)Nc1cccc(C(=O)O)c1	409197729	NJSNXEIFMWXNJK-YKUCYRFJSA-N	531.362	3.722	0	40	KHAB	
COc1ccc(/C=C2/N=C(SCC(=O)N3CCOCC3)N(c3ccc(Cl)c(OC)c3)C2=O)cc1	2664904	UQMBKJPXMKKOLM-DEDYPNTBSA-N	501.992	3.693	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c(OC)c1	2682111	LQRYRBGYSYSWGN-MFUBYVTQSA-N	524.664	3.926	0	40	KHAB	
CC[C@@H](C)c1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc3ccc(Cl)cc3c2=O)cc1	3365157	BDEJQTFRZQLDMJ-CQSZACIVSA-N	540.045	3.507	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(Cc1ccccc1F)C(=O)c1snc(C(N)=O)c1N	6462118	CZPNPLCRIZQEPT-LJQANCHMSA-N	501.584	3.553	0	40	KHAB	
S=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1)Nc1ccc(-n2cccn2)cc1	8636252	DRKDOZYJIPVGNG-IBGGVINMSA-N	515.731	3.691	0	40	KHAB	biogenic,in-vitro
COc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)[C@H](C(=O)Nc2ccc(N(C)C)cc2)C(C)C)cc1	8695747	PDZGJBLAGOEURD-NDEPHWFRSA-N	542.636	3.983	0	40	KHAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)nc(OC)n1	9782618	TVFAOAMCIKSKCX-UHFFFAOYSA-N	517.614	3.635	0	40	KHAB	
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12	11867043	FICOEFSSZGPVNT-JYTFDMTESA-N	532.637	3.729	0	40	KHAB	
CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)Nc1cc(S(=O)(=O)N3CCCCC3)ccc1N1CCCCC1)C(=O)C2	12563964	ALLXTOGAOLYBRM-FNZWTVRRSA-N	537.748	3.989	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(C(F)(F)F)c1	12701402	XQTLCPNWNZXOOY-HNNXBMFYSA-N	504.488	3.979	0	40	KHAB	
CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3ccc(Cl)c(Cl)c3)o1)n2CCN1CCOCC1	13063765	VGDNNFLEXKUZDD-UHFFFAOYSA-N	518.401	3.862	0	40	KHAB	
CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	13140025	VJYMUKOSINYCQV-UHFFFAOYSA-N	513.641	3.939	0	40	KHAB	
C[C@@H](c1nnc(SCC(=O)Nc2ccccc2Br)n1C)N1C(=O)COc2ccccc21	15019075	DONVRNIFVGILEZ-ZDUSSCGKSA-N	502.394	3.795	0	40	KHAB	
O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccc(F)cc2)N1CCCN1CCOCC1	24334499	NHVDMSPEFYDPJY-NRFANRHFSA-N	501.352	3.962	0	40	KHAB	
CC(C)CN(C(=O)COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	38145893	NJYRVQKWCNZOPF-PKNBQFBNSA-N	545.423	3.720	0	40	KHAB	
COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N32)c1	70706216	UBFAOJIJLQJPFD-YRLRHBCXSA-N	596.596	3.707	0	40	KHAB	biogenic
CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2NC(=O)c2cccs2)cc1	97952061	AYBTUTRJRUEUPM-HXUWFJFHSA-N	536.635	3.596	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1cc(Br)ccc1OC(C)C	100304041	CPFMTIHGFMMCJP-UTWPHBJQSA-N	615.502	3.892	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1OC	100308931	VTUOLGOIZGCQKD-DEOSSOPVSA-N	551.669	3.987	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(OC)c(OC)c2)c1	100309013	JPUSLSXWBCXHGP-DEOSSOPVSA-N	567.668	3.687	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1	102994093	OYDOJSBHBVJBNG-UHFFFAOYSA-N	559.666	3.932	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccc(OC)c(OC)c3)n2CC)cc1	108102309	WANMUTSEFMIYAZ-RIYZIHGNSA-N	553.641	3.552	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1	222571166	PFQDTVCZJAZNOG-NDEPHWFRSA-N	593.746	3.945	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(OCC(=O)NCCNc3ccnc4cc(Cl)ccc34)cc2)CC1	222755040	IFMJYWZYWVFYFM-UHFFFAOYSA-N	517.051	3.916	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl	222761484	BKUFOJBZWJAAFE-SFHVURJKSA-N	524.083	3.755	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	222930125	XGNYTEJOWHGFEN-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
CC(C)OCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223008176	DOANQLYHKKPWDP-JGCGQSQUSA-N	637.799	3.658	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	223199566	SKXRXYQKWUZOSB-DEOSSOPVSA-N	511.619	3.883	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223254247	PFOLIMRKOZOMQK-OAQYLSRUSA-N	514.475	3.930	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	223498881	FGOZFGMJQDAPFW-JOCHJYFZSA-N	508.084	3.791	0	40	KHAB	
Cc1ccccc1OCCNC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	223830652	JLRMAVYAJVKZSY-UHFFFAOYSA-N	550.418	3.990	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	223985440	FASMGVJTEFINEM-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(F)cc1	223990690	KLKIQEHNWNLPPX-OAQYLSRUSA-N	571.671	3.982	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224057631	XPVCNXKLDSQGJM-IBGZPJMESA-N	536.094	3.899	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224282520	LZSYUSFJYJNESH-FQEVSTJZSA-N	500.448	3.703	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224434386	KFSQUYSWPRJSDU-IBGZPJMESA-N	524.083	3.613	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224699566	JVOBQQQVZLJQAY-IBGZPJMESA-N	521.630	3.987	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224757082	GJRQYVMYRWGWSH-GOSISDBHSA-N	576.513	3.850	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	225158162	VWRBLTJYUPTULY-FQEVSTJZSA-N	503.640	3.766	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225375395	UHQXNHFFSDQZAH-XMMPIXPASA-N	525.671	3.520	0	40	KHAB	
COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)ccc1NS(C)(=O)=O	225416630	QRIYAHSUSGCSQT-BJKOFHAPSA-N	520.640	3.825	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	225625381	SNELULQUVMLGJT-KRWDZBQOSA-N	572.511	3.863	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1	226010011	URAVLEDSMGNWPZ-UHFFFAOYSA-N	551.694	3.622	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)CC2)cc1	226072403	KMQZJPVTTHGVBU-MUUNZHRXSA-N	547.677	3.549	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC(C)C	260847129	CQDGTMAEMKWCLB-HHHXNRCGSA-N	579.719	3.697	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	260869575	AUEISZUHYOVCOP-QPPBQGQZSA-N	501.693	3.834	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260917985	SERBIAIFVSSKQW-HXUWFJFHSA-N	521.655	3.570	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)c1ccccc1F	261073004	QBLYLHFBJWUNOD-HHHXNRCGSA-N	568.715	3.993	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3c(C)cccc3C)n(NC(=O)C(=O)Nc3ccc4c(c3)OCO4)c12	408607687	NRBCGXYMGLCEJT-UHFFFAOYSA-N	500.511	3.957	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1	408680288	HMLQXVNKWBFBPU-LDTXMFMOSA-N	518.566	3.975	0	40	KHAB	
CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n21	409011592	GNLWEZSUBKFXNU-CSNGMDFASA-N	518.635	3.879	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OC)c(OC)c4OC)c(=O)n32)cc1	409091256	SDZIUNSGHYIEQI-ASSGYOTOSA-N	571.655	3.908	0	40	KHAB	
O=C(O[C@@H]1C(=O)N(c2ccccc2I)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1	409300663	XZJQCESPWTZPAN-PMACEKPBSA-N	541.297	3.616	0	40	KHAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccc(Cl)cc2)CC(=O)N[C@H](CC(C)C)C(=O)N1C	643584451	NAPCSQPEKBMHSO-DOEKTCAHSA-N	599.172	3.984	0	40	KHAB	
CCC[C@H](C(=O)NCc1ccccc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2	887533	ZWDOQUSSLZOGNV-OAQYLSRUSA-N	532.626	3.691	0	40	KHAB	
CC[C@@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1ccc(OC)c(OC)c1	6631832	LUTXLXCUXBHPSU-QFIPXVFZSA-N	508.623	3.640	0	40	KHAB	
COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3ccc(N(C)C)cc3)n(C)n2)cc1OC	8635498	ZKMBWKWHYCVBAF-ZTCOLXNVSA-N	503.647	3.778	0	40	KHAB	biogenic,in-vitro
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	8774324	QSTWPIDPTPYCKG-UHFFFAOYSA-N	500.598	3.865	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4)cs3)cc2)CC1	9404801	YSCJUTHTEGPXQU-UHFFFAOYSA-N	500.602	3.525	0	40	KHAB	
COc1ccc(-c2nc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	11758133	VVHNSLPJBYCIDC-UHFFFAOYSA-N	532.409	3.740	0	40	KHAB	
Cc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(Cl)cc2)o1	12480050	CARBIKQFIRPJDR-LJQANCHMSA-N	504.012	3.929	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1C(F)(F)F	12701383	MNWBAYXEQCJFAH-OAHLLOKOSA-N	504.488	3.979	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1	13464727	APKPZXCBQWOKOH-CUBQBAPOSA-N	515.589	3.944	0	40	KHAB	
Cc1cccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c12	19826332	XQDAHFVUSQGOGK-MHZLTWQESA-N	509.589	3.922	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4)CC3)cc2c1	20080112	GNKDLTUKWWZTCO-HHHXNRCGSA-N	525.588	3.622	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CCN(C2CCCCC2)CC1)OCO3	20080849	NRRMHHZXIWIQLR-SANMLTNESA-N	519.650	3.788	0	40	KHAB	
CC[C@H](Oc1ccccc1)C(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccc(C)cc4)sc3n2)CC1	35535453	RJZFJYYZVXKXOK-QHCPKHFHSA-N	503.628	3.628	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc1	40399535	LVKPWKUVUCIDBY-CQSZACIVSA-N	501.330	3.843	0	40	KHAB	
CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(OC)ccc3OC)[nH]c2=O)cc1	46016350	YTCPBPUEWPGJCE-UHFFFAOYSA-N	517.629	3.693	0	40	KHAB	
CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1	57641061	JAFDDMIHNQKLLL-AZGAKELHSA-N	502.619	3.898	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)cc2)n1	59522856	SLYDABQKFYDLPH-KRWDZBQOSA-N	543.671	3.567	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)C2CCCCC2)cc1	59837403	PGNVPOATSXOXJH-UHFFFAOYSA-N	547.743	3.809	0	40	KHAB	
COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	95725714	UBTJZUKVKGZHAD-JCYYIGJDSA-N	544.604	3.519	0	40	KHAB	in-vitro
CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc1	97982407	LJIIFAJKCKAXGH-UHFFFAOYSA-N	529.567	3.952	0	40	KHAB	
CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccc(OCC)cc4)C(=O)[C@@H]3C1(C)[C@@H]1C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21	101137131	MHVMSWYLOIBQDP-BNUOZGHMSA-N	586.641	3.925	0	40	KHAB	
COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)N4CCN(c5ccccc5)CC4)C(=O)N23)c1	101385768	GCEHHWOYYBRVTD-SANMLTNESA-N	582.686	3.765	0	40	KHAB	
CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)c2ccccc2Br)c1	102213509	NMVQUUQPHNYULC-UHFFFAOYSA-N	546.399	3.983	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F	103090400	UWNNBGAVUWCUDR-UHFFFAOYSA-N	568.652	3.585	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1	113637545	FYJAWWOIYOKROM-UHFFFAOYSA-N	528.458	3.550	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCC	146359040	ONIQRWMWZWLSRT-WQRHYEAKSA-N	503.374	3.560	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4Cl)CC3)cc2)n1	215973282	AMBASVOPCDRREH-UHFFFAOYSA-N	578.116	3.728	0	40	KHAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	216287700	XEOWITGZRCGDBM-LJQANCHMSA-N	567.649	3.863	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	224075055	LMUXDADQJOCJJQ-NRFANRHFSA-N	511.619	3.617	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224535749	WXOCYINEYKNTSZ-FQEVSTJZSA-N	530.474	3.712	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C)c1ccc2c(c1)OCO2	224756489	PYQPNFMKQZOHJK-SANMLTNESA-N	565.692	3.736	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224968760	RGOQUYVCFLCWSO-VWLOTQADSA-N	501.693	3.709	0	40	KHAB	
O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1	225080888	UDCHCXKACBFDAQ-UHFFFAOYSA-N	519.988	3.595	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1	225216095	LHROJFOJGXAFHZ-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225531518	QUKCYTFGNZAGMQ-RUZDIDTESA-N	572.525	3.910	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225664136	VURZBVHEMAUFMT-GBXCKJPGSA-N	563.692	3.865	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225691852	DWVKUCXBOOGIMT-SFHVURJKSA-N	527.609	3.840	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1	226007004	YRTUAIRIAKFJOC-QFIPXVFZSA-N	551.459	3.740	0	40	KHAB	
CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(Cl)cc3)c3sc(=O)[nH]c3S[C@@H]12	248214670	FTAZALCRYXXPFA-HWWNOSSNSA-N	519.044	3.672	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260571776	CRQQHVBNSLDBER-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260799475	PZSATXPHBRZEHF-HXUWFJFHSA-N	533.691	3.582	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260904489	BROHQSXBUJHVAK-LJQANCHMSA-N	538.508	3.713	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260970983	JCUBXUWBJWSPKE-GOSISDBHSA-N	534.078	3.785	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	261046864	LGICJLJQNMAUQK-QGZVFWFLSA-N	584.533	3.564	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)CC1	408561645	UNRXDLYKCDSJTH-UHFFFAOYSA-N	515.415	3.975	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)S(=O)(=O)c2ccc(F)cc2)cc1	408603779	FZMXRSNYUZGEBY-UHFFFAOYSA-N	546.573	3.862	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(N5CCOCC5)o4)c(=O)n32)cc1	408859573	YICZFBLKJMYMIQ-LMKKRCETSA-N	570.671	3.702	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@H]1c1ccc(C)cc1	409001964	RLGCZAWWEGKLHA-MKWGYRPRSA-N	512.635	3.909	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034199	PVHCUBNXPVOGAO-CJIXEESDSA-N	689.581	3.919	0	40	KHAB	
CCOC(=O)Cn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21	409106231	MZXAKUVAARSWKU-RGDUZTMSSA-N	586.714	3.630	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409369878	GUOYDMWJZIBCTO-IZZNHLLZSA-N	688.436	3.791	0	40	KHAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409388304	LJIRYKTTYWZQSD-FPHZCIQXSA-N	639.755	3.937	0	40	KHAB	
COc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(C(=O)[C@H](N)Cc3cccc(F)c3)CC2)c1	643556249	KHVDBHSNKPMKDL-GDLZYMKVSA-N	532.660	3.992	0	40	KHAB	
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1ccccc1)CC2=O)NCCN1CCCC1	958317808	PENBADANLVGWJR-NSOVKSMOSA-N	530.713	3.704	0	40	KHAB	
C[C@H](OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C(=O)Nc1ccccc1C(=O)c1ccccc1	2663322	XCQDNKXIDNERGK-SFHVURJKSA-N	526.636	3.950	0	40	KHAB	
CCCCOC(=O)[C@H]1CC=CC[C@H]1C(=O)OCCOCCOC(=O)[C@@H]1CC=CC[C@H]1C(=O)OCCCC	4722281	WKTFOLJCBVMBJC-UEQSERJNSA-N	522.635	3.941	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	8438634	KXQQMSUAEOXLQI-VZIOXZNFSA-N	573.465	3.674	0	40	KHAB	
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1I	12403998	FXJLWWAXBMRTQV-UHFFFAOYSA-N	513.313	3.649	0	40	KHAB	
Cc1ccccc1[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	12483802	HPTULHUKQGCENN-RXFWQSSRSA-N	503.628	3.867	0	40	KHAB	
O=C(Nc1nnc(-c2ccc3c(c2)OCO3)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	12638915	YMHNYBUHSOYTRW-UHFFFAOYSA-N	506.993	3.627	0	40	KHAB	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1	12650664	QIMHQNFHEKONMW-HXUWFJFHSA-N	500.024	3.514	0	40	KHAB	
CCOC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2cccnc2)cc1	13030836	OPQVLBPNNMDKOO-MHZLTWQESA-N	528.613	3.940	0	40	KHAB	
CCN(C[C@H]1COc2ccccc2O1)C(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC	13101673	IYZCDRMAFHQTSR-FQEVSTJZSA-N	508.596	3.749	0	40	KHAB	
Cc1c(CC(=O)NCCC(=O)N2CCC(C(=O)O)CC2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12	13576848	HDPWQXSJMGPGRT-UHFFFAOYSA-N	516.550	3.887	0	40	KHAB	
COc1ccccc1CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1	14135558	TXDLNDZKOKAHEJ-UHFFFAOYSA-N	503.418	3.965	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1	22247861	VVFFSCFODBMEKK-PTIDKISKSA-N	533.694	3.833	0	40	KHAB	
Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22869738	KOSVIIRURVXVDP-SSEXGKCCSA-N	563.662	3.816	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(C)o2)c(OC)c1	38144999	AUOMNDSRFCWOBQ-HSZRJFAPSA-N	567.599	3.586	0	40	KHAB	
COc1cc([C@H](C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)cc(OC)c1OC	38145823	LCSBRGUCFQAFPE-HSZRJFAPSA-N	540.642	3.588	0	40	KHAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	57589838	HRCHCGXNGTZOIS-VWLOTQADSA-N	518.593	3.683	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c2ccccc2)cc1	60017961	GTSGVECPYXNWQA-UHFFFAOYSA-N	581.676	3.737	0	40	KHAB	
CC[C@H](C)[C@@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C	85601035	UQCSETXJXJTMKO-PGZRKTTBSA-N	653.858	3.543	0	40	KHAB	biogenic
COc1cc([C@H](CC(=O)N2CCN(C)CC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)ccc1O	97971894	HQEKLKHBALNHGG-FQEVSTJZSA-N	530.577	3.881	0	40	KHAB	biogenic
CN(c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1)S(C)(=O)=O	100095871	WMJYFQFBLZVTGJ-UHFFFAOYSA-N	534.487	3.570	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1OC	100309447	CTCKFNSLUXMPTH-XMMPIXPASA-N	551.669	3.905	0	40	KHAB	
COC(=O)C1=c2s/c(=C/c3ccccc3OC)c(=O)n2C(N)=C(c2nc3ccccc3s2)[C@H]1c1ccccc1OC	102808975	CEXDWGFJTPHMSR-VOGGAGISSA-N	583.691	3.771	0	40	KHAB	
C[C@H](OC(=O)c1oc2ccccc2c1CSc1nnc[nH]1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	103054808	ZSHIBPTYCVZWGP-HNNXBMFYSA-N	579.620	3.618	0	40	KHAB	
CCOc1c(I)cc(I)cc1/C=C1/SC(=O)N(CC(=O)OC)C1=O	205672870	RVIOSYVORNSXLS-VZUCSPMQSA-N	573.146	3.504	0	40	KHAB	
CCN(c1ccc(OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1)S(=O)(=O)c1ccc(C)cc1	216517326	CHYFNJATFDWDPZ-UHFFFAOYSA-N	540.594	3.801	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222478092	VLRKPPXFOZPENP-OAQYLSRUSA-N	538.508	3.856	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222641275	BFFFTZKUQGKMGZ-KRWDZBQOSA-N	513.582	3.803	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1	222878333	OIDYOZDCVNGPBT-HXUWFJFHSA-N	558.498	3.850	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	222956501	SVEYVXBVGJASIK-FQEVSTJZSA-N	527.618	3.937	0	40	KHAB	
S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Br)cc2)N1CCN1CCOCC1	223152555	JLDJHGVSNTXQJR-GOTSBHOMSA-N	512.477	3.940	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	223507723	JOXLYCLZKMEKSK-JOCHJYFZSA-N	517.692	3.883	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224049471	CLWUCRDLNFNISW-QHCPKHFHSA-N	538.110	3.881	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224338987	GLSULRJXVAUJFY-QFIPXVFZSA-N	512.047	3.969	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225211715	XPVZDYRIKKUPOZ-IBGZPJMESA-N	568.534	3.947	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	225416145	SBJWQZFGIGCAIW-HXUWFJFHSA-N	527.618	3.501	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225686440	GHXKTQWHWKQWKN-QFIPXVFZSA-N	583.682	3.982	0	40	KHAB	
O=C(O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccc(F)cc3)c3sc(=O)[nH]c3S[C@H]12	247374180	HUQSDAGSVNPKPE-IYIKMHAFSA-N	516.616	3.694	0	40	KHAB	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@@]2(O)C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	253476160	RCINICONZNJXQF-WTEIXIHQSA-N	853.918	3.736	0	40	KHAB	
C[C@@H]1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN([C@H](CCC(=O)O)C(=O)O)C3=O	253476375	DGBKIUJNLUYFCB-SSDRGHIGSA-N	513.587	3.781	0	40	KHAB	biogenic,in-vitro
C[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	260932721	MKGHDTZBVGRZKI-OLZOCXBDSA-N	526.986	3.794	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	260935220	IBTCTNBDEFTNPZ-SFTDATJTSA-N	525.671	3.801	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	260991295	PYAHDJAWUNYCRY-VWNXMTODSA-N	501.693	3.834	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	261032652	JTEZGDMGGYMPTI-MSOLQXFVSA-N	582.517	3.666	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1	408598119	XCTYFOHZWUPOEL-JOCHJYFZSA-N	503.418	3.664	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)CC1=O	408642976	QGQVJQUZGNWMLP-MUDIRDRYSA-N	532.980	3.865	0	40	KHAB	
O=C1NC(=O)/C(=C\c2ccc(OCc3ccc(I)cc3)c(I)c2)N1	409054421	FYBZXDLLNPBKJV-RIYZIHGNSA-N	546.102	3.655	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	409154338	GULFZVKBRQQFFP-LYRGBEMXSA-N	574.602	3.816	0	40	KHAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)CCCOc3ccccc3F)CCO2)ccc1Cl	585284221	HPXOAVRHJUIMRO-GDLZYMKVSA-N	562.082	3.787	0	40	KHAB	
COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	917910	RLBBXHBETFSFLS-UHFFFAOYSA-N	522.579	3.708	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(Br)cc1	2185184	VZJAJXKPMDFAJV-WQLLJXGDSA-N	561.841	3.943	0	40	KHAB	
O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)cc1	2976094	HEKZVBLOBKQRPN-UHFFFAOYSA-N	530.606	3.603	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1	3217823	HDIUYVLBADCUAP-UHFFFAOYSA-N	553.622	3.648	0	40	KHAB	
O=C(N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1	5706747	XSADEJIPSOWZKA-JWQCQUIFSA-N	501.539	3.523	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	6488709	XVLIOFNNYQUJHB-WALVNQSHSA-N	514.603	3.969	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)cc3)n2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	6973498	XENLTTSLMAHZHT-YTMVLYRLSA-N	588.640	3.562	0	40	KHAB	
O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)NC(=O)Nc1ccc2c(c1)OCCO2	12634885	ZYOBBQNNIFZAPE-UHFFFAOYSA-N	506.515	3.736	0	40	KHAB	
COC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccco2)c1	13031405	NRFJKWVVTLMGKP-RUZDIDTESA-N	503.559	3.748	0	40	KHAB	
CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC)CC)c2)cc1	13137739	DXRVWOLCMXLVPE-UHFFFAOYSA-N	509.072	3.694	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	13632006	VWRLXRHNHRQTJV-SFHVURJKSA-N	526.611	3.894	0	40	KHAB	
COc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1	19940412	KAMHTNAUBKOKIB-HHHXNRCGSA-N	525.588	3.622	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1	20595408	QDOKQPGYXDLTFQ-UHFFFAOYSA-N	512.559	3.967	0	40	KHAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	32975591	WWTVTNLNVBYXKR-UHFFFAOYSA-N	507.656	3.688	0	40	KHAB	
CCN1CCN(CC(=O)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccc(Br)cc2)C(=O)C1=O	97987863	BQWJWYBEGYURIG-HXUWFJFHSA-N	562.262	3.580	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2ccco2)cc1	98049291	YNRCUPQDHCFZNP-UHFFFAOYSA-N	548.621	3.994	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@H]1c1ccc(F)cc1	100205076	GCQZNKYKAZKUBW-XXMKCSCWSA-N	546.576	3.984	0	40	KHAB	
COc1ccc(NC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)c(OC)c(OC)c2)cc1S(=O)(=O)N1CCCCC1	103020929	BGKPJQGCEVKDTM-UHFFFAOYSA-N	593.658	3.936	0	40	KHAB	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169294810	RCINICONZNJXQF-MEUUVHMJSA-N	853.918	3.736	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2)cc1	216130127	MRVSVAZUBRASLI-UHFFFAOYSA-N	523.596	3.639	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222546913	IZYXCQWGXBYHKJ-NRFANRHFSA-N	514.475	3.946	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NCCNc1ccnc2cc(Cl)ccc12	222654647	RVBMDFSWRFBETC-UHFFFAOYSA-N	525.030	3.974	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1	222849826	ILCZJMJQZLSBNQ-LJQANCHMSA-N	560.072	3.716	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1	222877975	GENUILPFHJDFTN-FQEVSTJZSA-N	514.047	3.741	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223242633	VMFDROAGLQCNMT-SANMLTNESA-N	525.646	3.676	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223416315	SSTVQQVSEIGKIO-MRXNPFEDSA-N	540.469	3.862	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223441921	RYGUFUJLKLRMDG-AREMUKBSSA-N	557.644	3.592	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223667936	YMYIGWYERYKSPD-XMMPIXPASA-N	517.692	3.818	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223682599	YUJCEGJAKSGORL-VWLOTQADSA-N	515.676	3.687	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223902189	FTRLQSJVOUSDKL-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224024804	OEFSWJWSBWPBEU-SFHVURJKSA-N	566.518	3.700	0	40	KHAB	
CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1	224163127	CXKPRBZTOYDRAT-VWLOTQADSA-N	509.628	3.851	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)c1cc(Cl)cc(Cl)c1	224488730	WTDIHZZSPWWPCJ-UHFFFAOYSA-N	642.583	3.789	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224640764	AXPBYAFFPXFXDE-LJQANCHMSA-N	552.093	3.599	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224829330	GLKSJUOHLDDEAD-INIZCTEOSA-N	591.899	3.654	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224965110	VOVYGGQLPBJBTA-AREMUKBSSA-N	525.646	3.756	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225027649	QXHQVMYOMYFRBH-QFIPXVFZSA-N	581.691	3.605	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225139605	NKDNHRKMJJKNJL-SFHVURJKSA-N	550.077	3.701	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225159797	BTNSAVMWTAXLFX-GOSISDBHSA-N	507.603	3.597	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	225391768	MZKLADMRVJPJCE-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1	226015951	XXZOCBHBDSCLHP-UHFFFAOYSA-N	570.520	3.587	0	40	KHAB	
CCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1	226046300	KTCMWXLIRGVFBX-UHFFFAOYSA-N	510.612	3.939	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	260891968	CYFVAZXEWCDIIC-OALUTQOASA-N	568.534	3.864	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	260918354	GHPKRHWFEJEWDB-OALUTQOASA-N	509.619	3.843	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)sc2c1CCN(C)C2	408601645	BAYWYGHJVLXOAX-UHFFFAOYSA-N	543.667	3.506	0	40	KHAB	
CC(C)[C@@H](C(=O)NC[C@H]1CCCO1)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21	408654077	JNFRZFCFUWEAPE-OOKFCBLVSA-N	527.448	3.899	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1cc(Cl)ccc1Cl	408655164	LCOFFSGSHCWCET-SNVBAGLBSA-N	519.168	3.975	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	408700689	KIDHZWANZGNKOL-UHFFFAOYSA-N	511.566	3.851	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(C)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408808763	FKQCAOHRORDUAR-LMSRTUJASA-N	531.634	3.616	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408922323	DCHDMWVUGUPOFT-RISWYLRJSA-N	536.650	3.993	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC)cc4OC)c(=O)n32)cc1	409034444	QOJHNYUGNIPOFB-ZDGAQAAHSA-N	522.623	3.603	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C4\C(=O)Nc5ccc(C)cc54)c(=O)n32)c(OC)c1	409110664	FUBRBZZXEGCICG-PIJNJCDPSA-N	566.639	3.522	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c2=O)=N1	409142127	BKDUBHBHIUWPBV-ZZIWUOEGSA-N	624.513	3.806	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc(OC)c1OC	409327960	OGHPUPQANVTHPR-LICLKQGHSA-N	554.362	3.992	0	40	KHAB	
Cc1cc(CCC(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)nc([C@@H]2CCCN(S(C)(=O)=O)C2)n1	643559633	VAEPTPUUDGMBOF-HHHXNRCGSA-N	625.836	3.777	0	40	KHAB	
COc1cc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2cnccn2)cc(OC)c1OC	920808	BMQMXFVLVFNMQM-DEOSSOPVSA-N	508.575	3.928	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1	2681834	CXVJPXNCJFRRBV-LWUPDDLQSA-N	552.674	3.844	0	40	KHAB	
Nc1ncn([C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)c(=O)n1	8627911	CIRKPJGDYABOIH-LGTXBLIGSA-N	514.582	3.506	0	40	KHAB	
O=C(NCc1ccc(F)cc1)[C@H](c1ccccc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	8772924	XFBHYCPLYBMPEN-KCWPFWIISA-N	501.562	3.636	0	40	KHAB	
Cc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2ccco2)cc1	9473367	USMBMCAMGXKNSO-UHFFFAOYSA-N	504.612	3.803	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)cc2)cc1	12481349	AJHVDXYJPKMDJW-RBJSKKJNSA-N	513.598	3.818	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1OC	20039640	QRYXPAZXXGEFEE-MRXNPFEDSA-N	501.432	3.869	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1	20079885	NMOAKMKQGJHLTP-CUBQBAPOSA-N	527.673	3.839	0	40	KHAB	
COc1ccc(CCN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1OC	20081736	OCEKGYXEIBCIDI-QHCPKHFHSA-N	532.645	3.573	0	40	KHAB	
CC(=O)N1CCN([C@H](c2cccc(Br)c2)c2sc3nc(-c4ccco4)nn3c2O)CC1	22852057	LQWBRURMTXDIID-QGZVFWFLSA-N	502.394	3.772	0	40	KHAB	
Cc1ccc(S(=O)(=O)CCCC(=O)N(CCCN2CCOCC2)c2nc3ccccc3s2)cc1	23006598	NFYYHOGFGSXMDG-UHFFFAOYSA-N	501.674	3.914	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	60028295	QOSSZRDRXWIUKZ-INIZCTEOSA-N	584.507	3.765	0	40	KHAB	
COc1ccc(-c2noc(Cn3c(=O)c4ccccc4n(CC(=O)Nc4cccc(C)c4C)c3=O)n2)cc1	62728318	UIRWCVLSORXSAE-UHFFFAOYSA-N	511.538	3.526	0	40	KHAB	
CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	97971633	QZJJDOYZVRUEDY-DSMUGBPASA-N	560.728	3.723	0	40	KHAB	biogenic,in-vitro
COc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)c1	101391146	INFMZOKDRQGTML-CHCBTGSZSA-N	526.980	3.998	0	40	KHAB	
CC(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170623125	HLBDEIQKPVIENA-OOLDPQGUSA-N	602.976	3.575	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222751125	YREWEIXBNYGRSO-CYBMUJFWSA-N	551.290	3.685	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccc(Cl)cc2)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC	222779110	CRMMNGAAGUALOK-QHCPKHFHSA-N	660.189	3.533	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1	223148822	GVRTWCKWPOXEPS-NDEPHWFRSA-N	536.072	3.807	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223175518	NKQFZCATFYLZEX-LJQANCHMSA-N	552.093	3.949	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223260567	BTATXBQGKVCNEU-KRWDZBQOSA-N	589.471	3.530	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223732257	XAPNPILZXBRXKW-SFHVURJKSA-N	525.593	3.948	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223847539	ILTCESFNHNIWMA-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224046659	VGKRYIMWCUXCHN-QHCPKHFHSA-N	508.084	3.872	0	40	KHAB	
COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@@H](C)C(=O)NC2CCCC2)cc1	224071409	CDJGQLAJXNQYAD-NRFANRHFSA-N	537.682	3.945	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	224098968	GBFAYYHUFYIGJU-RUZDIDTESA-N	553.681	3.843	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	224642506	RJLNZVJJRVLPNE-DEOSSOPVSA-N	501.693	3.903	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224751152	LQYFIQQXBSRKAU-QFIPXVFZSA-N	512.047	3.825	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224755288	UPFAOQQQNWPTDO-BULFRSBZSA-N	530.463	3.566	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224958033	DXSYQMATHXHXMX-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	225409969	URERMDZXQAVZHQ-LEWJYISDSA-N	503.665	3.573	0	40	KHAB	
Cc1ccc(C)c(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225692266	CITOEVJMQUXXEK-QHCPKHFHSA-N	501.693	3.834	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)Cc2ccc(Cl)cc2Cl)cc1	226028012	CIHSXFIRBOZETK-UHFFFAOYSA-N	514.460	3.519	0	40	KHAB	
CC(C)c1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)on1	257204975	AXCCEILCBKLSJJ-AREMUKBSSA-N	503.043	3.917	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	260945956	JGTFYRBGWIKWPS-ROUUACIJSA-N	512.047	3.886	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1ccc(Br)cc1Cl	408669196	NFANBLSJRPRVPK-LBPRGKRZSA-N	573.625	3.540	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc(C)c1Br	408683982	NWWHCQNZFYIFDX-QNQZFDRPSA-N	505.409	3.603	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	408714097	IQONCCUBGPUGEJ-QGZVFWFLSA-N	560.525	3.958	0	40	KHAB	
Cc1ccc(CN(c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)S(C)(=O)=O)cc1	409023398	UPEWDHIZKCMHOC-UHFFFAOYSA-N	521.639	3.648	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(C)cc1	409027546	KKTXZUFHLXDVOI-UHFFFAOYSA-N	572.083	3.925	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c2=O)=N1	409167377	ILIAGSRBLDBOHO-PVPFEYIBSA-N	578.694	3.875	0	40	KHAB	
CC(C)CN1CCOCCOc2ccc(C(=O)NCCS(=O)(=O)N3CCCCC3)cc2Cc2cccc(c2)C1	643580761	UELAEDWVKCNGHH-UHFFFAOYSA-N	557.757	3.690	0	40	KHAB	
CN1CCCCCCCCO[C@@H]2CN(C(=O)Cn3nc4ccccc4n3)C[C@H]2Oc2ccccc2C1=O	643582159	NEUAHKKYIVTLJD-CLJLJLNGSA-N	505.619	3.533	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccco3)n2)o1	888663	XUALZQZBBLTLBX-NTKDMRAZSA-N	538.992	3.553	0	40	KHAB	
COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCc4ccccc4)C(=O)N23)cc1	2968192	JZBSFCHJOSTGDI-QHCPKHFHSA-N	527.606	3.732	0	40	KHAB	
O=c1c2cc(N3CCOCC3)ccc2nc(SCc2cc(=O)n3ccccc3n2)n1CCc1ccccc1	2976314	KJFDPNRVENZHAK-UHFFFAOYSA-N	525.634	3.776	0	40	KHAB	
CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(N)=O	4091804	SPEHZUBQFPEFQJ-RRPNLBNLSA-N	547.652	3.888	0	40	KHAB	
COc1cc([C@H](C(=O)NC(C)(C)C)N(CCc2ccccc2)C(=O)c2cnccn2)cc(OC)c1OC	6074381	QVOCRULPWIERHV-XMMPIXPASA-N	506.603	3.843	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCCC(C)C)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1	6601651	KILZSUCGWSUYGC-OAQYLSRUSA-N	529.688	3.830	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1cccs1)N(Cc1cccs1)C(=O)Cn1nnc(-c2cccs2)n1	8677031	QUNXQDAOCJOKFX-IERDGZPVSA-N	528.685	3.590	0	40	KHAB	
CCc1cccc2sc(N3CCN(C(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)CC3)nc12	10186875	QTEUPVTYTQLKNW-UHFFFAOYSA-N	504.703	3.670	0	40	KHAB	
COc1ccccc1CN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NCc1ccco1)c1ccccc1	12487021	WFJDOTZWXMMHAM-SANMLTNESA-N	501.539	3.698	0	40	KHAB	
CC(C)[C@@H](c1nnnn1Cc1ccco1)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	13500379	PCMMQGPVOOPZQE-VWLOTQADSA-N	513.558	3.679	0	40	KHAB	
CCOC(=O)C1=C(CSc2nnc(-c3cccc(C)c3)n2CCOC)NC(=O)N[C@H]1c1ccccc1	16044389	SYYAOJUUPUOVHX-QFIPXVFZSA-N	507.616	3.863	0	40	KHAB	
COC(=O)[C@H]1[C@]2(C)N=c3s/c(=C\c4ccc(-c5ccccc5Cl)o4)c(=O)n3[C@@H]3c4ccccc4O[C@]132	20038297	MQEURDQIWDOYMT-ZBTKPLIBSA-N	518.978	3.567	0	40	KHAB	
COc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2cc1OC	20084097	ARDJRHBQFSRTGP-SANMLTNESA-N	531.661	3.815	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	58872245	DLMSCOUPIAVOQE-LWUPDDLQSA-N	504.608	3.847	0	40	KHAB	
COc1cc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc(OC)c1OC	100308148	OVLPSSSHIVMVDZ-VWLOTQADSA-N	589.674	3.863	0	40	KHAB	
Cc1ccc(C)c(N(C(=O)Cn2nnc(-c3cccs3)n2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(O)cc2)c1	100329943	IONRHHMWGOGPPE-BKMJKUGQSA-N	546.653	3.794	0	40	KHAB	
CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CC[C@H](C)C3)[C@H]1CCS(=O)(=O)C1	103056346	BQJKAGCDBFSVCP-ICSRJNTNSA-N	559.779	3.953	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)cc3)CC2)cc1	105351703	ITAPAYCQMPDEDC-UHFFFAOYSA-N	534.638	3.802	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	222728279	IPGBFYVKPQUCLD-SFHVURJKSA-N	585.508	3.698	0	40	KHAB	
Cc1cc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)ccc1Br	222884647	YTHFYROFIFINLR-KRWDZBQOSA-N	556.498	3.995	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	222906169	PMGRWBXIQBZYGI-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
O=C(NCCO)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	223013888	VSJGUPVSHHUQAQ-SSEXGKCCSA-N	605.688	3.754	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223288046	HARBIEOSUSDQPC-RBJSKKJNSA-N	550.725	3.854	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	223506022	IZOQAIWTADLCEY-NRFANRHFSA-N	517.692	3.918	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	223817098	ZUCOXRRILLWMNZ-SFHVURJKSA-N	522.067	3.591	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	223829144	AIXPHVRKQAJQOB-GOSISDBHSA-N	512.047	3.887	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	224016857	AKZFRBGTCSULSH-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224025915	JAXVQSGUCSVLOF-IBGZPJMESA-N	536.094	3.899	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224030780	AMCSQXVHKHOOPF-HXUWFJFHSA-N	587.670	3.600	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	224599592	UMOXLBDIPQVZQX-SANMLTNESA-N	567.708	3.885	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224679625	BOUVRVKNWBIULH-QFIPXVFZSA-N	554.109	3.703	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1	224829640	FLNGXCQMFRMRNH-NDEPHWFRSA-N	551.709	3.934	0	40	KHAB	
CC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccc(I)cc3)S(C)(=O)=O)ccc21	225142478	GMJSSLTVGCQPAY-UHFFFAOYSA-N	545.424	3.653	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225375363	UHQXNHFFSDQZAH-DEOSSOPVSA-N	525.671	3.520	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225452241	UYGHTHCWUGRINM-FCHUYYIVSA-N	517.692	3.616	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225510524	DKEVRFQPGYGWCC-WZONZLPQSA-N	509.619	3.761	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225604559	ARTJIEPBNXZLSO-RUZDIDTESA-N	574.099	3.509	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225630665	JIHLWBIATPGYRC-DEOSSOPVSA-N	544.073	3.501	0	40	KHAB	
Cc1cc(N2C(=O)CS[C@@]23C(=O)N(CN2CCN([N+](=O)[O-])[C@@H](NCc4ccccc4)C2)c2ccccc23)ccc1Cl	226760697	UNYDDUCQXKYUGF-UHSQPCAPSA-N	593.109	3.811	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1Cl	260740160	LQQNZOPBAHDHGT-IDISGSTGSA-N	584.094	3.860	0	40	KHAB	
CC(C)c1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260749008	CJGSWKPEMWVJHS-OAQYLSRUSA-N	501.693	3.951	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3cc(OC)ccc3OC)Oc3ccc(C)cc32)cc1	260793435	JLWYHHUGXUEIBX-DWXRJYCRSA-N	526.611	3.855	0	40	KHAB	
O=C(NC[C@H]1CCCO1)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Br)ccc21	408573540	DFWRHMYOSRWAKW-OAHLLOKOSA-N	519.783	3.675	0	40	KHAB	
COc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c(OC)c1	408663918	IBSDDZLSGZYWRU-UHFFFAOYSA-N	500.548	3.807	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408675865	CCHXRSYQMCFFCK-CIDHXGGFSA-N	552.583	3.626	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408768717	JYCNFEHTZBZACR-YLVTVWEBSA-N	573.465	3.587	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)O)cc4)c(=O)n32)cc1	408828853	JRGTZGYVGPZMAV-ZPVURNRZSA-N	569.639	3.736	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409023554	YVIRVZMRKDHVKT-CYQZAFKBSA-N	622.703	3.943	0	40	KHAB	
CS(=O)(=O)N(CC(=O)NCCSc1ccc(Cl)cc1)c1ccc(I)cc1	409025494	VUYDYEDHJVDYCE-UHFFFAOYSA-N	524.833	3.619	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OC)c(OC)c4OC)c(=O)n32)cc1	409091259	SDZIUNSGHYIEQI-OGRZUZBBSA-N	571.655	3.908	0	40	KHAB	
Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1	409154924	KVWLCGVHNMJUQH-NRFANRHFSA-N	515.566	3.719	0	40	KHAB	
Nc1cccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(C(=O)c4cnccn4)C3)CC2)n1	643574291	NWJVLLPUJSRRAR-UHFFFAOYSA-N	514.630	3.624	0	40	KHAB	
O=C(CN1CCCCCCOc2ccccc2N(CC(=O)NCCCN2CCCC2)c2cncc(c2)C1=O)NCCCN1CCCC1	643584575	DUAQHOFHOSUWSF-UHFFFAOYSA-N	647.865	3.819	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1ccc(CN2CCOCC2)o1	885765	ZIHRJLJZIHQPMD-GJZUVCINSA-N	541.645	3.991	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2162650	NVHCGJYYIFFKON-FSFYKJEYSA-N	570.623	3.682	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cc(Br)ccc2Br)c(=O)n(-c2ccccc2)n1C	3329101	HGYFVOVHPNPNHL-UHFFFAOYSA-N	501.200	3.810	0	40	KHAB	
Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc12	3971914	PAAXRVKIJQNQMY-VNOFEJHXSA-N	646.737	3.896	0	40	KHAB	in-vitro
O=C(O)[C@@H]1Cc2c([nH]c3cc(-c4ccc5c6c([nH]c5c4)[C@H]4CCC(=O)N4[C@@H](C(=O)O)C6)ccc23)[C@@H]2CCC(=O)N12	4273444	SLJZXEUQNITRKF-WAPCQROESA-N	538.560	3.662	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccccn3)C2=S)cc1	4762251	JETKRXLYASRSOU-JOCHJYFZSA-N	506.559	3.929	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1c[nH]c2ccccc12)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N	6074369	XZPWKBSOOIQFJZ-JOCHJYFZSA-N	518.643	3.646	0	40	KHAB	
CCOc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccco1	6631492	FEUWQOOMERGOHN-HSZRJFAPSA-N	506.563	3.922	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	8438671	BAFZSNRJOQBSKO-YJADQXIJSA-N	513.015	3.859	0	40	KHAB	
Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)NC[C@@H]3CCCO3)n2n1	9472114	MKRVMTSONVRKRF-SFHVURJKSA-N	501.616	3.566	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	13603244	OFACRNOHPCOUNB-ATVHPVEESA-N	500.583	3.619	0	40	KHAB	
O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1ccc(F)c(Cl)c1)Nc1ccc(F)cc1	19941269	CLWJQQGOKVTDMZ-DHUJRADRSA-N	526.005	3.788	0	40	KHAB	
O=C(NCCN1CCOCC1)/C(=C/c1cn(-c2ccccc2)nc1-c1cccs1)NC(=O)c1ccccc1	20081796	PSANOHGXRHBUDB-QQTULTPQSA-N	527.650	3.820	0	40	KHAB	
O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)Nc1ccc(Br)cc1	32640219	VWCNZXVHQLGOAZ-IAGOWNOFSA-N	514.854	3.816	0	40	KHAB	
CC(C)(C)C(=O)/C=c1/s/c(=C\c2c(F)cccc2Cl)c(=O)n1CC(=O)N1CCCc2ccccc21	33620027	FKOYFJHHTXURBB-WFUGUENRSA-N	513.034	3.906	0	40	KHAB	
Cc1cccc(OCC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(Cl)cc5)sc4n3)CC2)c1	35535470	ZUKMNTDMBPDNQB-UHFFFAOYSA-N	510.019	3.503	0	40	KHAB	
COc1cc([C@@H]2[C@H](C(=O)OCc3ccccc3)[C@@](C)(O)CC(=O)[C@@H]2C(=O)OCc2ccccc2)ccc1O	36034667	IFDAJMORJMNCKW-MHTMXISKSA-N	518.562	3.927	0	40	KHAB	
CCNC(=O)c1ccc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(NC(=O)c2cncc(Br)c2)c1	97971871	UQBFHHRIYVQTJW-APWZRJJASA-N	536.430	3.632	0	40	KHAB	biogenic
COc1ccc(OC)c(-n2c(CNC(=O)c3cc(OC)c(OC)c(OC)c3)nnc2SCC(=O)N2CCc3ccccc32)c1	97985144	MWBHEXFPRFVOFI-UHFFFAOYSA-N	619.700	3.922	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1ccc(F)cc1	100204904	YOYYBLMLLHKXMB-XPCGLTFESA-N	532.549	3.896	0	40	KHAB	
O=C(O)[C@H]1[C@H]2C=C[C@]3(CN([C@H](c4ccc(Cl)cc4)c4nnnn4C(c4ccccc4)c4ccccc4)C(=O)[C@H]13)O2	102789462	CXXROTRHFWUWOR-MNZHTYBWSA-N	554.006	3.920	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1	103129392	VERHQXUZVYJFME-UHFFFAOYSA-N	540.642	3.873	0	40	KHAB	
Cc1nccn1-c1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	140367485	PYKAZDFNJFDJJY-UHFFFAOYSA-N	536.585	3.603	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(I)o3)c(=O)n2[C@@H]1c1ccc(F)cc1	164850259	VAAGRBKMRRYZOD-NQUDRAQSSA-N	617.234	3.898	0	40	KHAB	
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c2ccccc2O1	222636011	OQFFEAIJLFTQEX-HKBQPEDESA-N	599.709	3.740	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	222821840	NSVHAPPGQSYNLD-RUZDIDTESA-N	525.671	3.946	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCc2ccc(OC)cc2)cc1	222870806	PXRQTNGESNDAPM-OAQYLSRUSA-N	555.672	3.799	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	223072609	LNEAPODEHPNGCC-SFHVURJKSA-N	538.508	3.892	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223220254	LSUXPPZWQGRZLF-QZTJIDSGSA-N	554.507	3.556	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223245419	XJNALYVFLPYQHJ-NDEPHWFRSA-N	566.098	3.816	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223254103	KJZPUMKDXBUFDZ-HXUWFJFHSA-N	514.475	3.930	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223670144	ZIBIWIOIVYFVOX-XMMPIXPASA-N	575.728	3.735	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223692760	QYFSQMAUZAYETR-QFIPXVFZSA-N	538.110	3.879	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	223777918	RQHHPDVJBGWJOS-LJQANCHMSA-N	515.582	3.714	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223816766	FMXKATKKOJZLSE-IBGZPJMESA-N	506.068	3.891	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224139840	UKTDQNJXLVTUEP-INIZCTEOSA-N	542.471	3.686	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224506969	KCXMKBZLGCBNFU-NRFANRHFSA-N	514.475	3.866	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2ccc(F)cc2)cc1	224722243	OKFPYHNMWOZZBV-UHFFFAOYSA-N	541.645	3.568	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225315705	IYCMHLQQYNPIIH-VWLOTQADSA-N	551.656	3.996	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225365908	VCIJWKOUCLTAIZ-XZOQPEGZSA-N	595.718	3.994	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1	225416049	WQDDZRVAHXDWJI-GOSISDBHSA-N	548.036	3.846	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225486784	DTJRTBWSSJCFMK-FYYLOGMGSA-N	517.692	3.964	0	40	KHAB	
COc1cccc(C(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c1	257271714	MZLZZNCURWYJPS-MHZLTWQESA-N	500.039	3.814	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	260762483	QCCULOXFISCPAR-HHHXNRCGSA-N	521.683	3.710	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	261010226	SDMUAULWJLFTFG-LJQANCHMSA-N	566.120	3.989	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	261041678	YSMBOKTXIUMYAR-GOSISDBHSA-N	538.508	3.856	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1	261064900	OOXPIHAPDVXHML-QGZVFWFLSA-N	584.533	3.564	0	40	KHAB	
COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)c(OC)c1	408668145	UWOIPQUEMXAVON-ZDUSSCGKSA-N	525.783	3.963	0	40	KHAB	
CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n21	409011097	DPJPSROPEYEPFB-OTJZFCHLSA-N	548.661	3.887	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409096548	KNBOGNBUNYPELI-LWRBDHNKSA-N	634.538	3.891	0	40	KHAB	
CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1C	409150826	DXLXZKKBUIOWBP-UHFFFAOYSA-N	535.411	3.872	0	40	KHAB	
COc1ccc(CCOc2ccccc2[C@@H](CC(N)=O)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)cc1	524731230	OYAQZXMEQIXKAA-FMGHJNRGSA-N	611.695	3.764	0	40	KHAB	biogenic
O=C(NC1CCCC1)[C@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	1372638	LTYNTTZPHWNLCL-NDEPHWFRSA-N	511.582	3.989	0	40	KHAB	
COc1ccc(CNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2Cl)cc1	3241218	IEPDIJNCHUKPOH-UHFFFAOYSA-N	529.014	3.569	0	40	KHAB	
Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc12	3344526	GOMGOEWHBWTOEJ-UHFFFAOYSA-N	514.604	3.867	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)c(C(=O)OCC)c1C	6162671	CAXPAWQANSWMSV-LBPRGKRZSA-N	517.629	3.945	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@@H]1c1ccccc1	8443134	SQVOQFSRBILWOM-WLGHQHAYSA-N	514.559	3.757	0	40	KHAB	
CC(C)(C)OC(=O)NCC(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	8648378	WFDXYGGWXJNVOU-HSZRJFAPSA-N	527.618	3.836	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NCCC(C)C)c3ccc(O)cc3)n2)cc1	12479782	ABKDYJQTUZTNCO-SANMLTNESA-N	516.602	3.880	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccc2c(c1)OCO2	12889162	YYAHDCGHROJYNX-GHFBWSRJSA-N	509.628	3.611	0	40	KHAB	biogenic
COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1	15969068	AQAXVSXRTIGQKY-XZSHTLEFSA-N	520.589	3.961	0	40	KHAB	biogenic
O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1	16043506	RCJSIWUGWWCPHT-FQRUVTKNSA-N	504.930	3.841	0	40	KHAB	
COc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2C)=C(C)N=3)c1O	17135930	FQTXTWOERYOFLM-YJADQXIJSA-N	517.632	3.958	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)C2CCCCC2)c(C)c1	20030906	GVUMZEIUIKJCLB-UHFFFAOYSA-N	535.732	3.502	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(C)c3C)S(C)(=O)=O)cc2)c1	20060997	LYKZOSCJONGZIV-UHFFFAOYSA-N	501.630	3.817	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2ccccc2OC)CC1	20080382	YMBNKIATNMGEDQ-VWLOTQADSA-N	517.634	3.589	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1C(=O)N1CCOCC1	26117852	OKRJZVAQIXAOIM-UHFFFAOYSA-N	517.673	3.698	0	40	KHAB	
COc1c(Br)cc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccccc1C(N)=O	34920985	OCQWCACBENKNKX-VOTSOKGWSA-N	513.211	3.846	0	40	KHAB	
O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1	38140786	PWZRIMRIUQFEAW-UHFFFAOYSA-N	537.425	3.869	0	40	KHAB	
CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	38145877	BIFRVMBLXQUSGP-BVAGGSTKSA-N	534.638	3.506	0	40	KHAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O	44883400	SKHRGDXNPZSWDF-HSZRJFAPSA-N	516.645	3.683	0	40	KHAB	
CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccc(OC(C)C)c(OC)c3)c2=O)=C(C(=O)OCC)[C@@H]1c1ccc(OC(C)C)c(OC)c1	97968575	ZFXZKIZPNWHVCC-APDQFWHYSA-N	652.766	3.532	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	100281141	XLXZHWVDVTYQRH-JGTYQCAFSA-N	543.041	3.868	0	40	KHAB	
CCOC(=O)COc1ccc([C@H]2C(C(=O)OCC)=C(C)N[C@@H]3S/C(=C\c4ccc5c(c4)OCCO5)C(=O)N32)cc1OC	100304685	PGBLDFXKQMGZQD-PFAZIKJYSA-N	596.658	3.790	0	40	KHAB	
CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1	102998078	WGRPDPSNRPRYJA-UHFFFAOYSA-N	562.442	3.840	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OC)cc3OC)c2=O)=N1	103827409	IKJZQEODPRDCRF-ZSJKCPIUSA-N	552.649	3.613	0	40	KHAB	
O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	140135172	UJTOXVVMHPVZJS-UHFFFAOYSA-N	538.582	3.836	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1	222589681	KSEZMBJOAZLABU-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222650033	ULAFVWMYVVAVHD-JOCHJYFZSA-N	521.655	3.713	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCc2ccc(OC)cc2)cc1	222716398	CQYBELDEVAWIPO-JOCHJYFZSA-N	537.682	3.660	0	40	KHAB	
C[C@H](C(=O)NCCc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222735294	APXHQOZKUWQSCQ-HSZRJFAPSA-N	533.694	3.836	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCc2ccccn2)cc1	222794318	HOFUGMMCSFWBQP-HXUWFJFHSA-N	543.089	3.700	0	40	KHAB	
COc1ccc(C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)N1CCCCCC1	222926861	RMMKVICFDDNYEJ-MHZLTWQESA-N	563.676	3.984	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222994767	FOQMXXNFMOGPLC-VWLOTQADSA-N	551.665	3.515	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223033629	SXFHNLTXXAPUEP-HXUWFJFHSA-N	500.448	3.621	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223849202	FGFXESGZLRDQHV-OAQYLSRUSA-N	571.671	3.982	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224063834	CEDOAPJXSUWKKA-INIZCTEOSA-N	542.471	3.686	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224313633	SEXARHBQRKIGRB-SANMLTNESA-N	583.682	3.529	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224373612	FLPHQNGDTUVSAK-LJQANCHMSA-N	518.438	3.842	0	40	KHAB	
Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	224496030	DWKHEXIOUGPDKT-FQEVSTJZSA-N	508.084	3.646	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	224548779	DDUCYQWLTKVDMY-QHCPKHFHSA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	224559615	WWJMHWPTSLFRBN-HHHXNRCGSA-N	553.681	3.843	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224613265	GOIOZBLNRLTPHK-FQEVSTJZSA-N	514.475	3.745	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224646871	COCMLBUCVZTDRJ-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
O=C(NCc1cccc(CN2CCOCC2)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl	224738128	VAHPSUOTIVNFGF-UHFFFAOYSA-N	500.020	3.903	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224805385	ITQTXZYZGHBFDW-GOSISDBHSA-N	550.077	3.701	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)c2cc(C)cc(C)c2)cc1OC	224989341	RJZJPIUHHJEHLY-UHFFFAOYSA-N	539.654	3.991	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225129333	XAJDEHDGIGVVMN-NDEPHWFRSA-N	584.714	3.612	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225149149	UOHLVSSDWBJNGG-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	225396731	LXZUGUIANODGGL-GOSISDBHSA-N	548.036	3.846	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225505277	WKKXJQLPOJRLBK-NDEPHWFRSA-N	568.715	3.995	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1OC	225578057	QLQGYPPYDFYFPJ-NRFANRHFSA-N	571.671	3.980	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260738353	AKTSGZTZYYVBKE-GOSISDBHSA-N	539.645	3.852	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	260877865	HEAOXJZTFLOGRV-MSOLQXFVSA-N	524.481	3.547	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	260990291	PTTOXLHHHMTAEH-OALUTQOASA-N	538.508	3.590	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccc(Br)cc1	408590149	GGZKFYJDMVHAQG-VIZOYTHASA-N	540.164	3.777	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1	408665648	VGHZKCRDANPUTF-UHFFFAOYSA-N	512.559	3.967	0	40	KHAB	
Cc1cc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cc(C)c(Br)cc4C)cc3C2=O)no1	408676809	AGXWTWNYPQVUBU-UHFFFAOYSA-N	512.316	3.958	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408805984	DJTOTPYBXMOFEQ-VLOXRPPESA-N	531.005	3.998	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3OC)c(=O)n2[C@H]1c1ccc(C)cc1	408825246	IAMRRSODKWCERB-AFHVAHMMSA-N	604.466	3.729	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1	408926951	RVBPYWIWYPLSTG-UHFFFAOYSA-N	582.498	3.972	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(O[C@H](C)CC)cc4)c(=O)n32)cc1OCC	408950742	UFCIIHFCRGMXRD-NYTCYIRVSA-N	536.650	3.993	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409095830	IMLDPMPWZBEOQW-GXPYYPFNSA-N	695.963	3.834	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409099530	OEPWDYNLMWWECL-RBXKPUFLSA-N	555.656	3.994	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21	409099866	MFBYODBVLOSQEC-PSAPEEBNSA-N	630.767	3.947	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409109513	GLXQDTZRICEKHT-SNCOZNQQSA-N	586.025	3.640	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1ccc(OC)cc1	409119403	SIQOLHLKPQUABP-DWCUFGPVSA-N	572.042	3.920	0	40	KHAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NCCOC)c4ccc(Br)cc34)N(CC(=O)OC)C2=S)cc1	409138897	JKUXKXOKLRINPB-CFRMEGHHSA-N	629.533	3.713	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2ccccc2Cl)cc1	409260195	MJHDVAMFAIALHT-UHFFFAOYSA-N	528.030	3.955	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4ccccc4F)c(OC)c3)C2=O)o1	409403065	YMCULEWAMLDKLL-GRSHGNNSSA-N	510.474	3.894	0	40	KHAB	
COC(=O)C[C@H](c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O)c1cc2ccccc2n(C)c1=O	524730764	WPWBKCKVPBKPSG-SLQAJWMNSA-N	544.560	3.876	0	40	KHAB	biogenic
Cc1cc(C)c(S(=O)(=O)Nc2ccc(N([C@@H]3CS(=O)(=O)C[C@H]3O)S(=O)(=O)c3cc(C)c(C)cc3C)cc2)cc1C	575421308	IXMLKGUJYTZJDA-CLJLJLNGSA-N	606.788	3.691	0	40	KHAB	
CC(=O)N1CCN(Cc2cccc(OCCCN3CCCCCC3=O)c2)C[C@](O)(COc2ccc(C)cc2)C1	585271644	IZUOFQDRAWYOKN-WJOKGBTCSA-N	537.701	3.641	0	40	KHAB	
CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)/C=C/c2ccc3c(c2)OCO3)CCCCOC[C@@H](O)[C@H]1O	643551552	RUMNTEDIXCRDFI-NSJUYJJASA-N	614.711	3.501	0	40	KHAB	
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1	1333347	FWDQMGYSSRAGKZ-UHFFFAOYSA-N	545.658	3.830	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	2049598	GGRCHJMHKKFEJV-YPKVGQCMSA-N	500.576	3.927	0	40	KHAB	
COc1ccc(CCn2c(SCc3cc(=O)n4ccccc4n3)nc3ccccc3c2=O)cc1OC	2971016	OJXFFOHUIQVING-UHFFFAOYSA-N	500.580	3.957	0	40	KHAB	
Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)c1	3308026	LFRLIUAEWJHRNT-UHFFFAOYSA-N	540.649	3.583	0	40	KHAB	
CCOCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O	6195337	OJPHTWHNOTYQDB-UHFFFAOYSA-N	513.616	3.577	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1	12481060	YTPHTQKRTQIFIU-KDYSTLNUSA-N	517.561	3.649	0	40	KHAB	
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1	12660810	IHBZICOYXRMYLP-SFTDATJTSA-N	507.628	3.680	0	40	KHAB	biogenic,in-vitro
CC(C)[C@H](c1nnnn1Cc1ccco1)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	13500378	PCMMQGPVOOPZQE-RUZDIDTESA-N	513.558	3.679	0	40	KHAB	
CCN(c1ccc(OCC(=O)N2CCN(c3ccccc3OC)CC2)cc1)S(=O)(=O)c1ccc(C)cc1	13585398	QQAYNONCZVMXLR-UHFFFAOYSA-N	523.655	3.946	0	40	KHAB	
Cc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1C	13679984	ZHPBWRKREQBZFA-UHFFFAOYSA-N	507.678	3.663	0	40	KHAB	
CCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1C=C(C)C2(C)[C@@H]2C(=O)N(c3ccccc3OCC)C(=O)[C@@H]12	17245790	GZPLGBMBZBCHRF-FDAJIIHZSA-N	514.578	3.991	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	19941590	PQADMGFESBCYAW-SANMLTNESA-N	529.645	3.604	0	40	KHAB	
COc1ccc(CN2CCN([C@H](c3cc4ccc(OC)cc4[nH]c3=O)c3nnnn3C3CCCCC3)CC2)cc1	22867609	RZGYBDGRTRMJEY-MUUNZHRXSA-N	543.672	3.944	0	40	KHAB	
O=C([C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)N1CCN(Cc2ccccc2)CC1	26113650	AMUBBLHBRWSKRY-VWLOTQADSA-N	512.031	3.641	0	40	KHAB	
CCCCCN(C(=O)CCC(=O)O[C@H](C)C(=O)c1ccc(CC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O	32944976	QPASJKJLODIOMH-LJQANCHMSA-N	528.650	3.599	0	40	KHAB	
CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O	33936986	ZXRXBVVVRCPQFP-AOYPEHQESA-N	518.618	3.864	0	40	KHAB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	35178143	SUJJRTIXIKLLFV-DLBLZJNESA-N	507.011	3.852	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N(Cc1cccc(OC)c1)Cc1ccco1	57530814	HQEXIAYNJPGJPT-SANMLTNESA-N	514.586	3.863	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2N2CCN(C(=O)COc3ccccc3)CC2)cc1	64789798	APNCSPQPJGHQLO-UHFFFAOYSA-N	507.568	3.803	0	40	KHAB	
CC(C)[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	70706751	QPCGDPLODCLJSM-LOSJGSFVSA-N	551.684	3.908	0	40	KHAB	biogenic
COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(Br)cc4)nn23)cc1	97990171	ZCNFEQAYWPEZKH-UHFFFAOYSA-N	541.431	3.599	0	40	KHAB	
CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)cc2)cc1	100335194	PYQPJKNRHGLVTH-IRPSRAIASA-N	543.624	3.908	0	40	KHAB	
COc1ccc(CCN(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)Cc2nnnn2C2CCCC2)cc1OC	100368598	ZRUIFSDNLJTCAA-UHFFFAOYSA-N	548.644	3.909	0	40	KHAB	
COc1ccc(CN(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1	100380407	IPOWMZYWJOWIBF-UHFFFAOYSA-N	571.721	3.945	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC	101672139	BIJSPWHNVUCAIE-GFGYWFAOSA-N	568.605	3.530	0	40	KHAB	
COc1ccc(CNC(=O)CCCn2c(SCC(=O)NC3CCCCC3)nc3cc4c(cc3c2=O)OCO4)cc1	102755522	QIRINVCDELHIFE-UHFFFAOYSA-N	566.680	3.771	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	222658979	QWHBTECKQLEMED-RUZDIDTESA-N	572.525	3.910	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c1	222877425	UHQPBWKRUZAOIB-UHFFFAOYSA-N	501.630	3.584	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222887264	VYZQGYPIIUWVQK-LJQANCHMSA-N	503.640	3.533	0	40	KHAB	
CCCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222966704	WWIUVWKPTYZNCS-OAQYLSRUSA-N	529.703	3.792	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223349285	BHGROCLXYSSUPT-QFIPXVFZSA-N	508.084	3.991	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	223376766	CVWPFLNYSZSQBZ-SANMLTNESA-N	523.655	3.752	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223439307	NJAJXKYQMBZIRC-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
CCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223509911	QGHVOHMNGBZVNP-NDEPHWFRSA-N	537.682	3.753	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223693352	WGVBOMHIKOBGEL-OAQYLSRUSA-N	552.535	3.980	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223961009	NOVNWPMQRPVPEI-RUZDIDTESA-N	533.691	3.584	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224120401	SGAVDOCCGLDBKR-QFIPXVFZSA-N	524.083	3.838	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1	224199192	AIMCRDBEEVYTQT-MHZLTWQESA-N	539.679	3.520	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224220758	NOJIQMMXVJDIFQ-IBGZPJMESA-N	524.083	3.613	0	40	KHAB	
Cc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1	224298478	SDABVTODDKCFJM-UHFFFAOYSA-N	592.139	3.823	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	224388851	ZBLZWXYCSMTJFV-HXUWFJFHSA-N	618.605	3.905	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224551663	UTWAGCHUJQYRKG-DEOSSOPVSA-N	537.629	3.606	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224700887	NIHFOFUHTGGBHZ-INIZCTEOSA-N	544.899	3.665	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225175778	LWASNJQCNGWRLZ-QFIPXVFZSA-N	524.083	3.757	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	225414000	SKJDGRMGRGVMQS-VXKWHMMOSA-N	547.718	3.972	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225571093	GANCFEZFUDNTGV-INIZCTEOSA-N	500.448	3.556	0	40	KHAB	
COc1ccc(N(C)C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	226012669	JDGPZVFGKHVKPI-UHFFFAOYSA-N	500.573	3.579	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)CN(C)S(=O)(=O)c4ccc(Br)cc4)cc32)cc1	226020899	ZJBMSHBFNYEOBD-UHFFFAOYSA-N	558.454	3.920	0	40	KHAB	
O=C1[C@@H]2[C@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1CCc1ccccc1	247895717	ZVRKSGWNODBANZ-OOIXFGODSA-N	536.415	3.690	0	40	KHAB	
O=C(COc1ccc(F)cc1)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1	257286081	PKCQELUDOQIXCM-UHFFFAOYSA-N	504.986	3.795	0	40	KHAB	
CCCc1cc(Nc2ncc(C)s2)nc(C2CCN(C(=O)[C@@H]3CCCCN3C(=O)COC(C)=O)CC2)n1	257304410	SLNIFSWQLQERGK-NRFANRHFSA-N	528.679	3.588	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)NCCCNc3ccnc4cc(Cl)ccc34)C2)c1	260739974	KYNHETGVKPXZDB-SFHVURJKSA-N	547.077	3.925	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	260751040	PKMDYQOCIROJMH-JOCHJYFZSA-N	613.733	3.858	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	260852224	DZCYZCYTTKMXFF-MUUNZHRXSA-N	567.683	3.959	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260880065	BWJOZHAEHFNBKY-JPYJTQIMSA-N	509.619	3.761	0	40	KHAB	
O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NC[C@H]1COc2ccccc2O1	260897497	ISIJAULCJPHEJG-IBGZPJMESA-N	517.401	3.601	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260943749	DISOKHCONMWTNX-LJQANCHMSA-N	550.519	4.000	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cc1	408592864	MEJUNPXMKZOILY-IBGZPJMESA-N	525.593	3.854	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(C)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408835334	XGECYAGQJJTWJM-XXMKCSCWSA-N	506.624	3.903	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4c(C)n(C)c5ccccc45)c(=O)n32)cc1OCC	408938752	SEMHNYYIVBYWEZ-MLGNGQMDSA-N	531.634	3.616	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	408951187	MVMGWNHHYXJLND-IZBTWGKQSA-N	587.492	3.975	0	40	KHAB	
COc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1	409103396	WJPALTLKPLKTIB-UHFFFAOYSA-N	664.137	3.630	0	40	KHAB	
O=S1(=O)C[C@@H]2[C@H](C1)N(S(=O)(=O)c1ccc(C3CCCCC3)cc1)[C@H]1CS(=O)(=O)C[C@H]1N2S(=O)(=O)c1ccc(C2CCCCC2)cc1	575420658	DIPCOUOCZSZOIY-TZLSHIEUSA-N	710.962	3.808	0	40	KHAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCc2ccc(F)cc2)CC(=O)N1	643559083	LDRNYVLZDJBLRH-QHCPKHFHSA-N	518.029	3.984	0	40	KHAB	
COc1ccc(OC)c(CN2CCC3(CCCCNC(=O)c4ccccc4OC[C@@H](C)NC3=O)CC2)c1	643562067	LDTWAYWQZWZYEM-OAQYLSRUSA-N	509.647	3.783	0	40	KHAB	
COc1cccc(-c2ccc3c(c2)OCCC2(CCN(CCC(C)(C)C)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1	1548890985	VJVNMFHSZZUSQE-RSXGOPAZSA-N	585.767	3.656	0	40	KHAB	
O=C(CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1cccc2ccccc12	2037879840	SRZGNOIWUFSOIT-WJOKGBTCSA-N	526.637	3.745	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OCC	1803018	HJTLMULICZMMSV-LWUPDDLQSA-N	501.608	3.689	0	40	KHAB	
CCOC(=O)c1c(NC(=O)Cn2nc(-c3ccncc3)nc2SCC(=O)Nc2nccs2)sc2c1CCC2	6599727	UIODPIPCQGDYAP-UHFFFAOYSA-N	569.694	3.893	0	40	KHAB	
Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@]2(C)O4)no1	8672568	VNHKCEKJZJZVKW-TWPWNMBMSA-N	539.032	3.765	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccc(F)cc4)CC2)c2ccccc23)cc1	9152443	AOQXMIIUULBWQM-UHFFFAOYSA-N	502.575	3.884	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(NS(C)(=O)=O)c3)cc2)cc1	10314800	IIAIEUPVKUGELU-UHFFFAOYSA-N	503.602	3.818	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4OC)CC3)cc2c1	19940620	CRMNZNZKVBPHHH-AREMUKBSSA-N	515.618	3.559	0	40	KHAB	
CC(=O)N1CCc2nc([C@@H]3CCCCN3S(=O)(=O)c3ccc(F)c(C)c3)nc(OS(=O)(=O)c3ccc(F)c(C)c3)c2C1	59531206	QAKRYKCGTZGCLJ-SANMLTNESA-N	620.700	3.960	0	40	KHAB	
CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1cc([C@](O)(C(=O)OCC)C(F)(F)F)ccc1C)C(F)(F)F	97949499	RYZNOSORWWWEGN-VXKWHMMOSA-N	550.452	3.972	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@H]1c1ccc(OC)cc1	100262647	YYXZFVJLWXSDHC-SKTWIKFTSA-N	519.442	3.631	0	40	KHAB	
COc1ccccc1OCCNS(=O)(=O)c1cccc2c(S(=O)(=O)NCCOc3ccccc3OC)cccc12	100283109	DBHIOJBLRLRBCD-UHFFFAOYSA-N	586.688	3.572	0	40	KHAB	
O=C(CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccccc1	100380481	OJXCLBAFNKEEBI-UHFFFAOYSA-N	585.704	3.856	0	40	KHAB	
Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100922601	OTAYLNSGWFNFGL-DLDGMHRYSA-N	512.653	3.863	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222898247	OCSBJPJRTWWXOY-IBGZPJMESA-N	521.655	3.713	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	222989569	MUFVFHHOLKAYBN-LJQANCHMSA-N	500.448	3.621	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223236452	VKYDSIZDZHAZGO-QZTJIDSGSA-N	571.513	3.533	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223818462	HFNACUNIEQXGIR-KRWDZBQOSA-N	510.031	3.721	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224356561	WIIQBUVFJXEJDI-ZRBLBEILSA-N	500.039	3.847	0	40	KHAB	
C[C@@H](Oc1ccc(Br)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224405110	BIFXMPWLIHNKSP-QGZVFWFLSA-N	511.438	3.586	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	224478076	MUVOMJDUDSMEOI-UHFFFAOYSA-N	532.084	3.529	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224892267	VTKROKDUWHXUGG-INIZCTEOSA-N	560.500	3.720	0	40	KHAB	
COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1	225215193	GBEHBVYLOWINAA-SFHVURJKSA-N	514.600	3.794	0	40	KHAB	
CNc1nc(-c2ccc(OC)c(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCC4)c3)c2)cs1	226045225	CAQRYTPNPFJWCN-UHFFFAOYSA-N	502.618	3.906	0	40	KHAB	
Cc1cc(N2C(=O)CS[C@]23C(=O)N(CN2CCN([N+](=O)[O-])[C@@H](NCc4ccccc4)C2)c2ccccc23)ccc1Cl	226760692	UNYDDUCQXKYUGF-GGXMVOPNSA-N	593.109	3.811	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260704502	AVTOKBYDGNBRTM-JOCHJYFZSA-N	517.692	3.800	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCC3(c4ccccc4)CCOCC3)Oc3ccccc32)cc1	260764762	MDMCYZSHKUFFQC-AREMUKBSSA-N	522.623	3.516	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	260787037	KVTYDBPYYZTGTN-OAQYLSRUSA-N	545.702	3.726	0	40	KHAB	
COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1	260804811	QACBGRDCCFLYRJ-LJQANCHMSA-N	536.094	3.835	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	260892248	DABMMICMGPVHJK-REWPJTCUSA-N	531.675	3.602	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3c(C)cccc3C)n(NC(=O)C(=O)NCc3ccc4c(c3)OCO4)c12	408612724	YLTPFQBPONTEFD-UHFFFAOYSA-N	514.538	3.634	0	40	KHAB	
CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1OC)C(C(=O)N(CC)CC)=C(C)N=2	409107118	VDDNHPZHWBOCBG-LBKCIFGTSA-N	505.640	3.511	0	40	KHAB	
CCOc1c(I)cc(I)cc1/C=C1/SC(=O)N(C)C1=O	409270522	QIHHESHOHFCKJV-BJMVGYQFSA-N	515.110	3.961	0	40	KHAB	
CN(CCCC[C@H]1C(=O)N(C)CCCCc2ccccc2OCC(=O)N1C)C(=O)c1cc(C(C)(C)C)n[nH]1	643559748	JNYCWJBSCYGOCK-QHCPKHFHSA-N	525.694	3.650	0	40	KHAB	
Cc1cc(OC(=O)COCCOC(=O)COCCOCCOCC(=O)OCCOCC(=O)Oc2cc(C)c(Cl)c(C)c2)cc(C)c1Cl	2061000748	OJCJOJLKLZEAPJ-UHFFFAOYSA-N	703.565	3.907	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2	2177326	ARXRYVZWBDDQOX-ZPVURNRZSA-N	571.630	3.955	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3cccc(C(=O)OCC)c3)N(Cc3ccccn3)C2=S)cc1	4762353	GMFDWDHAGSVXEP-XMMPIXPASA-N	560.632	3.966	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n2[C@H]1c1ccc(C)c(OC)c1	8452214	RNFSNHPNIGPEFW-ZDGAQAAHSA-N	506.624	3.903	0	40	KHAB	
CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1	8793362	DLBMXEXBWVHSAX-UHFFFAOYSA-N	504.410	3.730	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccc4c(c3)OCO4)c2=O)=N1	8817847	WFFRYVYJLVFLHK-AQIZGWBQSA-N	513.550	3.742	0	40	KHAB	
CC(C)OC(=O)CN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)C1=O	9233212	QDEWOPWWYXXCOI-LSFURLLWSA-N	521.551	3.997	0	40	KHAB	
O=C(CCC(=O)OCCc1ccccc1)NCCCCCCNC(=O)CCC(=O)OCCc1ccccc1	12137175	MSVJFQUOSVZNNL-UHFFFAOYSA-N	524.658	3.911	0	40	KHAB	
CCOc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1	12489978	XJTVJNBXQIVEID-ZEQKJWHPSA-N	521.639	3.946	0	40	KHAB	
Cc1cc(C)c2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)sc2c1	17010433	RWKOOUWIBJFVBS-NRFANRHFSA-N	530.716	3.921	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1	102938233	IDNJFLJLXMKMDA-UHFFFAOYSA-N	630.833	3.641	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	103512027	QZRRGANWCNOZGB-LICXLWGISA-N	607.468	3.586	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	105511838	FJEBSRUTZVLCHB-JAORQVBISA-N	543.439	3.583	0	40	KHAB	
COc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)Nc2cc(C)ccc2C)c(OC)c1	150646777	KESIKVCUWQGFSQ-UHFFFAOYSA-N	638.772	3.812	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222514360	CZRHYFPEISCAHP-LJQANCHMSA-N	560.072	3.716	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCc2ccccc2)cc1	222715565	BKLPZYWVKGGHHO-QFIPXVFZSA-N	507.656	3.651	0	40	KHAB	
Cc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	222743627	DWWHFRKUIHQMBK-NRFANRHFSA-N	545.702	3.644	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222757622	TZUXNYNPYKYNBQ-LBPRGKRZSA-N	524.829	3.715	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	222857718	WDYAUVLXOGZDKR-AREMUKBSSA-N	558.100	3.809	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](C(=O)NCc2ccncc2)c2ccccc2)cc1	223508729	YQMDIHAKXZZNIF-XIFFEERXSA-N	644.750	3.576	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223848198	OJLVCUIODVKAJK-KRWDZBQOSA-N	514.475	3.930	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224089904	MOZQXTQLUSDUMQ-FQEVSTJZSA-N	520.095	3.933	0	40	KHAB	
COc1cccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1	224234466	AGBZJQREEYVOBO-QHCPKHFHSA-N	502.976	3.500	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1	224686996	CNRLKNLDXDPQCT-NRFANRHFSA-N	545.702	3.644	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224771018	CKXZUDRWSNHVFN-XMMPIXPASA-N	563.692	3.723	0	40	KHAB	
CCOc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1CN(C)S(=O)(=O)c1ccccc1	224816968	JWOGYSBTRPYFSE-UHFFFAOYSA-N	551.665	3.593	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	225099115	OZWVYWPTHAHFJL-VWLOTQADSA-N	517.692	3.965	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	225374081	IAAKQAYWPJEYLU-VWLOTQADSA-N	525.671	3.948	0	40	KHAB	
COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)ccc1NS(C)(=O)=O	225418823	OQLVWIVRBJQSKB-BJKOFHAPSA-N	520.640	3.825	0	40	KHAB	
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1NS(C)(=O)=O	225472006	HLQXCEOQIVPBSM-DNQXCXABSA-N	520.640	3.825	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225691659	URDUTDLJFROFHP-LJQANCHMSA-N	509.619	3.701	0	40	KHAB	
C[C@]1(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cccc(Br)c2OCC(=O)O)C1	257214924	CNYZILUIFSBVBM-YYDVJCTNSA-N	510.356	3.902	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260747543	OLFXTKCQBRNEBU-OAQYLSRUSA-N	533.691	3.582	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260801983	QVQOEAUTSMYCRP-OAQYLSRUSA-N	515.676	3.636	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260913261	YUKMMBHIIADQOJ-LJQANCHMSA-N	524.083	3.837	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	261011192	UIGFRJAIVPTEGF-CVDCTZTESA-N	538.110	3.879	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	261098194	VKZQSQSVFNCAOT-RBUKOAKNSA-N	568.534	3.946	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(OC)c(OC)cc3C(=O)OC)C2)cc1Cl	408636109	SGLKNKJOYNIXGV-HNNXBMFYSA-N	541.022	3.582	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1	408669710	RUSRJQZPNPAHMQ-YMTUYFJMSA-N	502.954	3.856	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408912720	RBZVJPJVVJZYRJ-GOOXQAOHSA-N	522.623	3.604	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC(=O)OC)c(Br)c4)c(=O)n32)cc1OCC	408938849	SKAIKGPWPBSMFN-ZYDFGXJWSA-N	710.397	3.892	0	40	KHAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1I	409038114	DONIZHPSKRIHNT-FBHQFGEZSA-N	574.440	3.802	0	40	KHAB	
CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1	409065133	GMRCYAZIPIURFT-UHFFFAOYSA-N	533.780	3.998	0	40	KHAB	
CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1	409073287	LVYQPRIIENIVOF-UHFFFAOYSA-N	580.780	3.840	0	40	KHAB	
O=C(Cn1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)c2ccccc21)NC[C@H]1CCCO1	409142679	ASDNQAIQQAYGBS-GEUHTFEZSA-N	503.580	3.856	0	40	KHAB	
CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409145833	QFIIFIHEUMBQKF-UUALVTFQSA-N	580.666	3.628	0	40	KHAB	
Cc1ccc(-n2c(SCC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)nnc2-c2ccccc2)cc1	3324685	SRHPUDXUHHBZIB-UHFFFAOYSA-N	504.616	3.867	0	40	KHAB	
CO[C@H]1[C@@H](OC(N)=O)[C@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	3831233	YJQPYGGHQPGBLI-LSGWAJPXSA-N	612.632	3.627	0	40	KHAB	
COC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C	4425475	FQGDHIAFDYFGJB-CYXNTTPDSA-N	564.683	3.645	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccn1C)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21	8676821	QKUIXNLJDMPHOI-SANMLTNESA-N	502.619	3.853	0	40	KHAB	
COc1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2N(Cc2ccco2)Cc2ccccc2OC)cc1	11913907	HBUANEZIGDOMBC-UHFFFAOYSA-N	522.583	3.949	0	40	KHAB	
Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(Br)cc1)N([C@@H]1CCS(=O)(=O)C1)C3=O	12062822	ACGWBPWTYDQJHG-UZLBHIALSA-N	502.386	3.905	0	40	KHAB	
CCN(CC)C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1Cc1ccccc1	14359833	YGCMBEGAFPPMRT-UHFFFAOYSA-N	515.705	3.984	0	40	KHAB	
CCOC(=O)C1CCN(CN2C(=O)[C@]3(S[C@H](C)C(=O)N3c3ccc(OC)cc3)c3ccccc32)CC1	16682766	NJFZBZWEEVIHKZ-DNOBIOAJSA-N	509.628	3.596	0	40	KHAB	
Cc1cccc(N2CCN([C@@H](c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)c1C	20079520	LIUBQWCYOMJBKR-LXFBAYGMSA-N	527.673	3.839	0	40	KHAB	
O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2cccc(C(F)(F)F)c2)CC1	20644454	CJOZTYVXRAXVLC-UHFFFAOYSA-N	520.533	3.936	0	40	KHAB	
Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2ccccc21	62728309	KIJYVFICWCGYMO-UHFFFAOYSA-N	501.930	3.862	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC(C)(C)C)c3cccs3)n2)o1	100276268	ODEMBNPIUAAVEX-HSZRJFAPSA-N	536.614	3.717	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1cccs1	100306968	KVZGZTGPRGHDQC-UQTDQPHJSA-N	530.627	3.768	0	40	KHAB	
O=C(N[C@H]1CCS(=O)(=O)C1)/C(=C/c1cn(-c2ccccc2)nc1-c1cccs1)NC(=O)c1ccccc1	100737454	QQRXRTMTEJSDPN-BNDVRQRFSA-N	532.647	3.675	0	40	KHAB	
CC[C@H](C)n1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1	103126757	CSRTWHHHVMUOLM-KRWDZBQOSA-N	544.703	3.776	0	40	KHAB	
CO[C@@H]1[C@H](O)[C@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]6CC[C@@]5(O[C@H]5OC(=O)C[C@H]56)[C@@H]4CC[C@@H]3C2)O[C@H](C)[C@H]1O	119163802	ADDYOHTYICXYDD-KZCCDLIPSA-N	534.690	3.554	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccc(F)cc2)cc1	215933043	IUHHJPHZXPCEBE-UHFFFAOYSA-N	585.639	3.649	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222560916	GGHNVAGFUDHAOJ-IBGZPJMESA-N	560.072	3.716	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)C2)cc1C	222590617	ZHLRHUDYSRGRSY-JOCHJYFZSA-N	513.660	3.598	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222844731	BFZCDRMSFIGLOG-XMMPIXPASA-N	539.645	3.852	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	222845829	IFHAMJBDHDJHMG-HXUWFJFHSA-N	527.618	3.501	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222893501	UNQGSLZBAQLLGU-FQEVSTJZSA-N	604.125	3.767	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223342098	JLOXQMPUDLAMIN-HXUWFJFHSA-N	500.448	3.621	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223718817	KTBAXQQZBWFENK-QHCPKHFHSA-N	533.691	3.502	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(OC)c2)c2ccc(F)cc2)cc1	223911015	REXSCJBCJQZGSH-UHFFFAOYSA-N	502.564	3.624	0	40	KHAB	
CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC	224640949	QOUDEZGDFPZWAN-IBGZPJMESA-N	501.649	3.969	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224688811	PXUWXISGMHMIDF-QFIPXVFZSA-N	530.037	3.964	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	224751780	BNXCBKBCHGZFOH-QFIPXVFZSA-N	521.655	3.570	0	40	KHAB	
Cc1ccc2c(c1)O[C@@H](C(=O)NCC1(c3ccccc3)CCOCC1)CN2S(=O)(=O)c1ccccc1	224802475	IQRLQFYAOANKKJ-AREMUKBSSA-N	506.624	3.816	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224945932	OYYPOVGTWRRCJA-MHZLTWQESA-N	554.688	3.603	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	225483639	YNZCHTWCXOMWDN-LJQANCHMSA-N	604.523	3.825	0	40	KHAB	
CC(C)N1CCC(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)CC1	257222364	DTAQPZIKIIXHLE-NDEPHWFRSA-N	519.130	3.612	0	40	KHAB	
NC(=O)C[C@@]1(COc2cccc(Cl)c2)CN(Cc2cccc(OCCCN3CCCC3)c2)CCO1	257255648	KIIGDMCCUSHUNO-MHZLTWQESA-N	502.055	3.730	0	40	KHAB	
Cc1cc(Nc2cc(CC3CCN(C(=O)c4cccc(Cl)c4F)CC3)nc(N3CCOCC3)n2)[nH]n1	257272322	NBZXDMQLWYJIMT-UHFFFAOYSA-N	514.005	3.976	0	40	KHAB	
O=C(CN1CC[C@@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	257289849	QAKZBRNNUUBOIC-IAPPQJPRSA-N	527.687	3.640	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(C)cc2)cc1	260856058	JIGMDMRPYIKEHP-HSZRJFAPSA-N	537.682	3.795	0	40	KHAB	
O=C(C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)NCCNc1cccc2c(S(=O)(=O)O)cccc12	301055223	ZHXKVZRMHMFRBQ-HHHXNRCGSA-N	603.653	3.997	0	40	KHAB	
O=C(O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(I)c2)C1=O	408592679	NJLISYNPDFVODZ-OVCLIPMQSA-N	512.687	3.501	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	408592942	MJSBKZZFPAVZOV-UHFFFAOYSA-N	511.566	3.526	0	40	KHAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1	408664248	YZIJTHOTWZEMSQ-CQSZACIVSA-N	557.228	3.994	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(Br)cc1	408996544	IRBZIUKLLMVYJP-CNSVBDKNSA-N	513.413	3.569	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(C)cc(C)c2)cc1OC	409027413	DCPPTTZOVSVJPO-UHFFFAOYSA-N	581.691	3.589	0	40	KHAB	
CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cn3cc(C)cn3)Cc3ccccc31)N2Cc1ccccn1	2037940829	LLLJBHOHJZDYKL-SXOMAYOGSA-N	500.647	3.795	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)sc2c1CCCC2	1813434	GPPULAPLGXXWNN-OAHLLOKOSA-N	520.658	3.600	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccccc1Cl	1901754	WSQHEIVZEQYITL-JCAJYURWSA-N	521.397	3.871	0	40	KHAB	
Cc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n(-c2nc3ccccc3s2)n1	3211324	HLOWHNRUYHQZOR-UHFFFAOYSA-N	518.020	3.717	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(OC)cc3Br)c(=O)n2[C@H]1c1cccc(OC)c1	8438576	SKHSORVHGNHLNL-JGTYQCAFSA-N	587.492	3.977	0	40	KHAB	
NC1=C(S(=O)(=O)c2ccccc2)[C@H](c2ccccc2)C(S(=O)(=O)c2ccccc2)=c2s/c(=C\c3ccccc3)c(=O)n21	8448711	NHCWQCRPPVUVER-WOEAYIBMSA-N	612.754	3.677	0	40	KHAB	
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1	8696076	UKYYGYVDHMXJIB-MHZLTWQESA-N	598.077	3.904	0	40	KHAB	
CCCOc1ccc([C@H]2CN3C(=O)CN(CCCO)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OCC	8788893	YMMBKLZKVWWXQO-PBBNMVCDSA-N	505.615	3.769	0	40	KHAB	biogenic
Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)cc1	12481462	UFNMMJZNCYDJCE-ZBLYBZFDSA-N	501.562	3.949	0	40	KHAB	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NCCO)C[C@@H](c3ccc(OC(F)(F)F)cc3)N12	12603008	NNHKJUJLKYXYAK-KKPKCPPISA-N	503.521	3.993	0	40	KHAB	biogenic,in-vitro
CC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2cccs2)cc1	13496929	AZUVIKKCTHBUES-GOSISDBHSA-N	521.686	3.655	0	40	KHAB	
C[C@H]1CN(C(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)c(Cl)cc2Cl)C[C@@H](C)O1	15981660	RBBKNCAXKAEJBW-BETUJISGSA-N	519.378	3.726	0	40	KHAB	
O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2	19855900	AWFBTXBNYLBSAP-UHFFFAOYSA-N	503.374	3.690	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3cc(Cl)ccc3Cl)S(C)(=O)=O)cc2)n1	60028792	YJUYQXQQUCFEID-HNNXBMFYSA-N	572.496	3.994	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2-c2cc(OC)ccc2OC)cc1	97985173	REAKWEYSLZBRIB-UHFFFAOYSA-N	708.819	3.907	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3nnc(NC(=O)c4cccs4)s3)cc2=O)cc1	97990897	WWKMADZKHKAJLG-UHFFFAOYSA-N	578.675	3.567	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)N(CC(=O)N4CCc5ccccc54)c4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1	100166595	YGUJCLINQPHMLA-ILQCLMRVSA-N	596.687	3.834	0	40	KHAB	
O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccc2nc(-c3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3)[nH]c2c1	100503644	QLGFXYQFIJFZCC-OKXLIINMSA-N	516.557	3.853	0	40	KHAB	
Cc1ccc(-c2ccc([C@@H]3c4sc(=O)[nH]c4S[C@@H]4[C@@H]5C[C@H]([C@H]6C(=O)N(CCC(=O)O)C(=O)[C@H]56)[C@H]34)o2)cc1	100971904	TXDZFIAFLUWLRK-NGWMCEAZSA-N	536.631	3.953	0	40	KHAB	
O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)c1ccc(Br)cc1	101064803	FITCIPJZJXFNSV-FNAXAVMJSA-N	534.406	3.839	0	40	KHAB	
CCOC(=O)c1oc2ccc(S(=O)(=O)Nc3cc4c(cc3Br)n(C)c(=O)n4C)cc2c1C	101121835	ONKXABZWWHXRTK-UHFFFAOYSA-N	522.377	3.672	0	40	KHAB	
COc1ccc(NC(=O)CCNC(=O)c2nc(S(=O)(=O)Cc3ccccc3Cl)ncc2Cl)cc1	101437801	KBCNGFXQGOFPOE-UHFFFAOYSA-N	523.398	3.525	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	222625756	SJYFTXNSKLYJCQ-OAQYLSRUSA-N	512.047	3.886	0	40	KHAB	
CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222846118	FVHYPWGNKZDLSB-MUUNZHRXSA-N	549.693	3.707	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223256337	KZFVXLVGOZMJBQ-MHZLTWQESA-N	579.719	3.699	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223349123	YGOKMCFSYAHSFE-AREMUKBSSA-N	575.106	3.868	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223812201	RFTKQROUYJHAHX-QFIPXVFZSA-N	521.655	3.714	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223906590	OEMTUYKIDLRJOK-INIZCTEOSA-N	589.350	3.921	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224006022	FUHAACWBCJUZKH-HSZRJFAPSA-N	533.691	3.502	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	224019669	XQTJCVIGLMAZJD-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	224134439	OVHKUEGZYGLBEN-KRWDZBQOSA-N	554.507	3.556	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1N1C(=O)CCC1=O	224913795	YUERUGQLNSRJGO-QGZVFWFLSA-N	507.568	3.640	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	224983570	SDTQJYTVRJSZFF-JOCHJYFZSA-N	553.681	3.843	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225215400	XDSNXNMCDYVZQM-QHCPKHFHSA-N	537.126	3.903	0	40	KHAB	
O=C(COc1cccc(F)c1)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1	257289483	PYVDXKQWRSPHPI-UHFFFAOYSA-N	504.986	3.795	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)c1	260727308	IXNQCWHJPJYMFS-OAQYLSRUSA-N	541.645	3.972	0	40	KHAB	
CN(CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1cc(Cl)ccc1Cl	260830723	QVKCQMIMYDNVGY-JOCHJYFZSA-N	548.448	3.725	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260982102	OHLMHZSURDFEKO-DVECYGJZSA-N	505.656	3.876	0	40	KHAB	
COc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)c(OC)c1	408646232	ILGDJTVRMQOCFL-KRWDZBQOSA-N	509.536	3.764	0	40	KHAB	
Cc1c(NC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)c(=O)n(-c2ccccc2)n1C	408674147	XQYSBEVKJOGABU-YWLZOPHJSA-N	597.469	3.822	0	40	KHAB	
O=C(COC(=O)CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1cccc(Cl)c1	408685363	QKTFOCMLFSKZNO-CVQXOBEKSA-N	500.938	3.714	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C4\C(=O)Nc5ccc(C)cc54)c(=O)n32)c1	409122374	YUGJPVZIZFYCRC-ZCCPQQFYSA-N	536.613	3.513	0	40	KHAB	
CCc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1	409123479	CDFUGNXZLUQFPQ-NRFANRHFSA-N	515.566	3.665	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)s3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	685390	ZSMYGUNCCSXOIS-ZZODWALSSA-N	549.468	3.640	0	40	KHAB	
COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1	918902	XWZYYGIEZZOQJI-UHFFFAOYSA-N	552.605	3.732	0	40	KHAB	
COc1cccc(CN2C(=O)[C@](NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)N=C2O)c1OC	2428235	IECVBTFWQABKFW-LJQANCHMSA-N	505.371	3.667	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1	6074999	AIADOIQVVYQXIP-DEOSSOPVSA-N	520.565	3.766	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O	13715804	VWKXAUOGBQFZCQ-QFIPXVFZSA-N	511.641	3.574	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCN(c4cc(Cl)ccc4C)CC3)cc2c1	19972928	OALQHTWYRDMUAF-RUZDIDTESA-N	522.053	3.597	0	40	KHAB	
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22869657	KOSVIIRURVXVDP-PMERELPUSA-N	563.662	3.816	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccc(F)cc1)Cc1ccco1	57530809	KOPBPISNAPNRAZ-VWLOTQADSA-N	502.550	3.993	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OC)cc3)c2=O)=N1	58840491	BTUQFSAJTLZGLR-GJFKPFFXSA-N	522.623	3.604	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c2ccc(F)cc2)cc1	59924091	GFAMUMFDRKNJPT-UHFFFAOYSA-N	599.666	3.876	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1ccccc1	59956723	HBFWZUJHAWRFGJ-KRWDZBQOSA-N	537.059	3.825	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Br)c(C)c3)[C@H](C)C2)ccc1Br	97976799	DGPPHBOUNZKYNF-OAHLLOKOSA-N	566.337	3.912	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(Br)cc1	98046214	DGCQTVFMRUDVLN-JDCXBEBJSA-N	540.483	3.875	0	40	KHAB	
COc1ccc(C(=O)NC(=S)Nc2c(I)cc(I)cc2C(=O)O)cc1	100008141	GPTQLUQUOBNTMC-UHFFFAOYSA-N	582.157	3.729	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(N5CCN(C)CC5)o4)c(=O)n32)cc1	101381485	WVDBOWMWAJGJJI-UOOXJCEYSA-N	583.714	3.617	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCCCNC(=O)C(=O)c3c(-c4ccccc4)cc4ccccn34)c2)C[C@H](C)O1	102934770	QZEHJBSVXVJBET-GOTSBHOMSA-N	603.697	3.950	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222633647	MWZQCBOCYDHNFM-QFIPXVFZSA-N	556.498	3.995	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	222820843	WDCJOVSUDGSNEX-JOCHJYFZSA-N	524.083	3.755	0	40	KHAB	
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2O1	222887589	ZBXJJNBTQLZSDM-MUUNZHRXSA-N	547.677	3.557	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223080004	FOPUMYGVLYTFGT-SFHVURJKSA-N	500.448	3.621	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223764818	YUPJLMQJZBIIFY-JOCHJYFZSA-N	512.047	3.969	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224088480	CAHSDGIPPPUFNJ-HHHXNRCGSA-N	551.709	3.936	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2C)c1	224299538	CNNMAPHZTUIFAO-UHFFFAOYSA-N	557.694	3.698	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224424626	JHATVQNWNYCNMB-OAQYLSRUSA-N	572.511	3.864	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224888797	IXMOWFKUAHYOPT-QFIPXVFZSA-N	524.083	3.694	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC	224985344	KMWBOVWDMVVBOY-UHFFFAOYSA-N	525.627	3.683	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225019828	XYVBSDPWASNWGQ-HSZRJFAPSA-N	515.676	3.718	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1	225134671	OHNRXTHYFUJXMK-IBGZPJMESA-N	566.120	3.989	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225243355	POIKHWRBUUUOHW-IBGZPJMESA-N	568.534	3.866	0	40	KHAB	
Cc1cc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)ccc1Br	225685541	SXOOWPSSAVULSE-SFHVURJKSA-N	556.498	3.852	0	40	KHAB	
Cc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225691209	OBMNKFAHCVCVEJ-NRFANRHFSA-N	505.656	3.870	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2	260755745	KCYWSKVXWLDIDE-XMMPIXPASA-N	572.083	3.611	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	260800553	PFWLXAOSFSLZGW-JOCHJYFZSA-N	529.703	3.760	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	260962710	LETKFODXZQVSKD-YADHBBJMSA-N	509.672	3.835	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260978217	ASNTZCRHPRJMMV-NVQXNPDNSA-N	565.692	3.736	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(OC)c1	261000036	PMGCNJOBIVHHPS-GOSISDBHSA-N	596.544	3.708	0	40	KHAB	
COc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c1OCC(=O)Nc1ccc(F)cc1	408550367	GNSUKQZKHZWSIC-DEDYPNTBSA-N	513.547	3.511	0	40	KHAB	
CCOC(=O)COc1c(I)cc(I)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	409036623	RZHGMJBNTOSWKO-KKCNHZNWSA-N	890.487	3.900	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@H]1c1ccccc1OC	409100074	URILIVBVALFLBB-DOIQENQNSA-N	546.512	3.936	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1	409159720	WOCKOWPLKMVEQC-GKKFRVOYSA-N	607.754	3.530	0	40	KHAB	
CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)c1OCC(=O)O	409206322	UIKQWOMSIAPARY-ZDLGFXPLSA-N	502.570	3.946	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC	409244431	CQBMIPTYUJZIJC-CXUHLZMHSA-N	556.740	3.992	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1	409248239	CWSZTAABWQDASE-UHFFFAOYSA-N	546.045	3.867	0	40	KHAB	
COc1ccc(Br)cc1N1C(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1=O	409292111	ZQOQZLQVMSTLRT-OYRHEFFESA-N	524.323	3.782	0	40	KHAB	
CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)C(C)(C)NC(=O)Cc3ccc(F)cc3)CCO2)C1=O	643557836	XOHFINSMVNFLAE-HKBQPEDESA-N	553.675	3.515	0	40	KHAB	
CCn1cnc2cc(C(=O)N3CCN(C4CCOCC4)CCCN(C(=O)COC)c4ccccc4C3)ccc21	643558956	XSDMWHJZOIPGSL-UHFFFAOYSA-N	533.673	3.563	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(CCNC(=O)Cc2ccc3c(c2)CN(Cc2ccccc2)CC(=O)NCCCCCO3)cc1	643573064	OYMXEOUUEVGUFX-UHFFFAOYSA-N	606.789	3.519	0	40	KHAB	
Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)Cc2sc(C)nc2C)CC1	2037884085	VVGYQISRUJEPLB-UHFFFAOYSA-N	526.703	3.719	0	40	KHAB	
COC(=O)C1=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1	1881152	KHURTBZQRVYCCU-PHCAOYFPSA-N	599.517	3.725	0	40	KHAB	
COC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1nc2ccc(S(C)(=O)=O)cc2s1)C(F)(F)F	2050339	NCBIDVVZCAYKJE-GOSISDBHSA-N	521.926	3.627	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccc2ncccc2c1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N	6074611	HCLVSURGIWBAIR-JOCHJYFZSA-N	516.627	3.671	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)o1	6281256	FBLIHJVLFJGMDN-HFZDXXHNSA-N	557.636	3.921	0	40	KHAB	
CCC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)CCC)cc2)cc1	8684901	YYCHPGKSQKIZSV-PMACEKPBSA-N	504.649	3.887	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N23)cc1	9090010	INPYUMODYYMMGD-VIJSPRBVSA-N	506.558	3.923	0	40	KHAB	
COc1ccc(C2(CNC(=O)C(=O)NCC3(c4ccc(OC)c(OC)c4)CCCC3)CCOCC2)cc1	9556265	FQUXISNYXQYMGZ-UHFFFAOYSA-N	510.631	3.505	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc2C)cc1	10112120	LFYPKEMVLPNFKU-UHFFFAOYSA-N	527.668	3.559	0	40	KHAB	
C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1	12563040	OKIPDLRLYFCJBU-FQRUVTKNSA-N	504.608	3.886	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O	13495183	JLNREFRZGXGCQF-XMMPIXPASA-N	518.618	3.857	0	40	KHAB	
Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)c(C)c1	13693566	CWWVGUMETIICJO-PCEYSVKOSA-N	504.590	3.993	0	40	KHAB	
O=C(CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)s1)c1ccccc1	15441333	ABJYDWDJRPIIDW-UHFFFAOYSA-N	502.643	3.940	0	40	KHAB	
CCOC(=O)C1=C(CSc2nnc(-c3cccc(C)c3)n2CCOC)NC(=O)N[C@@H]1c1ccccc1	16044388	SYYAOJUUPUOVHX-JOCHJYFZSA-N	507.616	3.863	0	40	KHAB	
Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1	19940582	DRGXVVMYFYDJNJ-HHHXNRCGSA-N	509.589	3.922	0	40	KHAB	
COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)ccc1OCc1nnnn1-c1ccc(C)cc1	22111432	GTFIOWQFFJEZIH-UHFFFAOYSA-N	501.576	3.618	0	40	KHAB	
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H]2OC(C)(C)O[C@@H]12	38144851	FDZGGUZEWBKPAY-GQQQMTRCSA-N	574.711	3.578	0	40	KHAB	biogenic
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(CN4CCCC4)cc3)Oc3ccccc32)cc1	44873031	WISZZGVRIWJXPM-MHZLTWQESA-N	521.639	3.564	0	40	KHAB	
CSCC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O	97980340	QBRRJEKIGLTWFB-QIYXJHPLSA-N	587.667	3.958	0	40	KHAB	
O=C(N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)OCc1ccccc1	100014083	BWJDOHAQVMSNMG-GOTSBHOMSA-N	563.573	3.865	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	100305944	VMTUREBTJPAUIS-MVQVQHCTSA-N	571.051	3.657	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1OC	100308477	OZHGGYMEZXDRKS-RUZDIDTESA-N	559.648	3.854	0	40	KHAB	
COc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)cc(OC)c1OC	100335000	RYUDZMJFAQXONT-SMSORMJASA-N	601.660	3.729	0	40	KHAB	
COc1ccc(CNC(=O)C[C@@H]2N=C3c4ccccc4N=C(SCC(=O)Nc4cc(OC)ccc4OC)N3C2=O)cc1	102746889	MMKFUHIEAJWTTE-DEOSSOPVSA-N	587.658	3.749	0	40	KHAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5ccccc5n4)c(C)oc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170621375	AQHSLNROTRXCJZ-OSLHAYNWSA-N	633.606	3.779	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	222459813	ICNLCNAKJXXPKS-VWLOTQADSA-N	528.074	3.801	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	222461962	UOBKIINFAUKGTP-RUZDIDTESA-N	544.073	3.501	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223396544	PGICYPNPFPNAOX-OAQYLSRUSA-N	534.078	3.987	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223442355	PGSKODGWXDAZMA-QHCPKHFHSA-N	505.656	3.949	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224298888	BQOGJGGYBPFAIW-HSZRJFAPSA-N	566.120	3.989	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224682185	OWSFZWQRAOXJMB-KRWDZBQOSA-N	510.031	3.721	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224952935	PBCQRUXCTFQQLX-RUZDIDTESA-N	551.640	3.525	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	225014269	RSLUDFNSTYGZDL-QFIPXVFZSA-N	553.681	3.843	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	225098984	PYHALDUEUVOGMZ-HSZRJFAPSA-N	517.692	3.965	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225368036	QZQOFGHZPAIVDS-MHZLTWQESA-N	541.714	3.954	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	225417909	MSGJHXLXXDSJHS-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)C1	260752403	YIWDQLYUOTWCBR-SFHVURJKSA-N	550.106	3.833	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O	260860036	HMOUGSOBCBYFQJ-AREMUKBSSA-N	555.672	3.765	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261012755	HDEBEVYVGMHIDH-LXFBAYGMSA-N	609.745	3.787	0	40	KHAB	
COc1cccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccc(C)cc2)c1	408617987	ILJHUWCUOSDHRS-QHCPKHFHSA-N	537.638	3.746	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)cc1Cl	408635985	MZFHCCVICZNPEZ-SFHVURJKSA-N	510.031	3.627	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1	408682034	FWYPQWJVVVWCGT-QKFIJCJASA-N	516.550	3.751	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	408733857	BIQQRUCEBHHYKO-MFUBYVTQSA-N	664.518	3.915	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OC)c(Br)c3)c2=O)=N1	409036517	RPPOCKKXINJMDF-FNGUVFISSA-N	513.413	3.569	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccncc3)c2=O)=N1	409043790	ZPQQZXICJIMBEA-WVWKGNOCSA-N	542.455	3.745	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409094215	CBZWJFPALOVAHU-MGSPXPDISA-N	526.058	3.774	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409099980	SJZBABQYSCZEID-QTTRZTASSA-N	549.693	3.908	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409154911	PIZUQIVJIKLCIL-VKHARKSUSA-N	674.175	3.835	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(C)cc1	409393802	YEBAKMFZFPIPKK-UHFFFAOYSA-N	511.619	3.995	0	40	KHAB	
O=C1CN(C(=O)CC2(O)CCCCC2)CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](Cc2ccccc2)N1	2037888061	AWTMVJLVMGWMOE-XMMPIXPASA-N	556.103	3.884	0	40	KHAB	
CC(C)(C)OC(=O)COC(=O)COc1ccc(-c2coc3cc(OCC(=O)OCC(=O)OC(C)(C)C)ccc3c2=O)cc1	2060990736	PPEIMBSHHXJSKA-UHFFFAOYSA-N	598.601	3.987	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)S(=O)(=O)c1cccc(C(F)(F)F)c1)OCCO3	1222183	CQRSBDVEKBUKBM-SFHVURJKSA-N	524.517	3.688	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C2CCCCC2)cc1	1375787	LUPLDCAKLQBAHR-UHFFFAOYSA-N	502.575	3.635	0	40	KHAB	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(C)nn3c2=O)ccc1OCCC(C)C	1824630	SNUIZWLKXMWLLS-IWIPYMOSSA-N	513.623	3.953	0	40	KHAB	
Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)C(=O)NCc2ccccc2)cc1	2286609	HIUCKGPDAVDBIW-KOEQRZSOSA-N	515.591	3.990	0	40	KHAB	
O=C(C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)OCC(=O)N1CCc2ccccc21	3214262	PUZVTUZXUHSKDI-RUZDIDTESA-N	508.571	3.636	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	3256189	HREBKPXAIQRTJO-YJADQXIJSA-N	513.015	3.859	0	40	KHAB	
CC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@H]2CC(=O)[C@]3(C)[C@@H](CC[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@@]21C	5260446	KPDOJFFZKAUIOE-NKLFJUCWSA-N	514.571	3.690	0	40	KHAB	in-man
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1	6281197	UVTVHOUTENJSKD-RUZDIDTESA-N	517.565	3.605	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCCC(C)C)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1	6601387	KILZSUCGWSUYGC-NRFANRHFSA-N	529.688	3.830	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1	7059178	ZEAZZPIARVBVAA-QHCPKHFHSA-N	515.595	3.537	0	40	KHAB	
O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)N1CCN(c2ccccc2)CC1	9831428	JIGUGWNVAVDCNB-UHFFFAOYSA-N	510.573	3.513	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1sccc1C	12480479	HOGHCCRHOJYQDL-KBMIEXCESA-N	519.627	3.880	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1Cl	16692426	PDNQZGHRMQVJQU-UHFFFAOYSA-N	500.448	3.670	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccc(C)cc2)c1	22431343	JAJWRFYCUHDKCB-UHFFFAOYSA-N	520.611	3.710	0	40	KHAB	
CCOc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)ccc1O	38145907	BNVMVJPYOUTTPS-AYWVHJORSA-N	571.634	3.808	0	40	KHAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1	59838660	NFIJEKCNOSWPBW-VWLOTQADSA-N	555.722	3.732	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccc(Cl)cc2)cc1OC	59986220	DSXCHGBVLMXOTK-KRWDZBQOSA-N	567.085	3.833	0	40	KHAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)C1=O	97979466	SLQODXZBDZGCKZ-FCAYZRQCSA-N	541.589	3.656	0	40	KHAB	
CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)Oc2ccccc21	100091909	HJVJTYHHMJMPSK-XMMPIXPASA-N	529.640	3.660	0	40	KHAB	
COc1c(N2CCN(C(=S)N[C@@H]3C[C@@H]4CC[C@@H]3C4)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	100212110	MYZZWCWRCHQXRN-YJPQMCDFSA-N	528.650	3.756	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccco2)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1	100290554	PKJKTXBHHAZCCF-OZXSUGGESA-N	549.031	3.960	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	100306020	FTLDHAZMOISBGM-ZKZBLMLZSA-N	528.561	3.803	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1	102138559	QGPRKBLEGWDCLR-GOSISDBHSA-N	543.041	3.957	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	102484258	HWIGAUFPTODHRT-YMSBRDKKSA-N	541.025	3.776	0	40	KHAB	
CCCNC1=C(C(=O)N2CCCC2)C(=N)[C@@H](C(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)S1	102931757	NACWCEQUHHDEBR-IBGZPJMESA-N	504.678	3.711	0	40	KHAB	
COc1ccc(NC(=O)c2cccc(S(=O)(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)c2)cc1S(=O)(=O)N1CCOCC1	102990336	DLUXHFOSPKBYMY-ODAWRTACSA-N	617.790	3.852	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1	108888164	SPERUAFPWYMSCP-UHFFFAOYSA-N	564.085	3.503	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	111470417	NYJKPHDCMDWWCJ-GBIJUZDQSA-N	586.666	3.970	0	40	KHAB	
Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCOCCOCCN(C(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)c3ccccc3)CCOCCOCC2)c2ccccc2)cc1	163999830	GSVHMENLBFRJDT-LQDDJWCHSA-N	837.030	3.780	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222428226	DNUTZJACDHZAQW-JOCHJYFZSA-N	538.508	3.856	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1	222783250	WFNNFWXZHVJUAU-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2O1	222889704	SXQWRVFITVXOJM-GDLZYMKVSA-N	561.704	3.947	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	222906539	FEEOZHCHXILRIJ-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1	222959625	BDIQWNGOUFVKQJ-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccc(OC)cc2)C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1	222965011	SLUUCGVQWSBSHI-QHCPKHFHSA-N	593.746	3.853	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223100276	BJPHOSAHUOXFFR-RUZDIDTESA-N	572.525	3.991	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223345391	YWXOCBFHYMJLGG-AREMUKBSSA-N	557.116	3.729	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	223423664	MSMQUNPVIIWWRI-VWLOTQADSA-N	553.681	3.761	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223510989	CPDHSMWRDVXXRR-IBGZPJMESA-N	539.645	3.853	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223719783	LKUKCKAORLWTLE-QHCPKHFHSA-N	517.692	3.802	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223985000	ROJIGXNMNUCMAQ-RUZDIDTESA-N	575.728	3.736	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	224059098	NOJLZLFUBAUSOT-HSZRJFAPSA-N	507.656	3.786	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224095444	SHSQKRGHLIYQCB-HSZRJFAPSA-N	565.692	3.843	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224187221	PREOFUKDQBAESS-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224328250	GEDVJRWSMYHMRP-IBGZPJMESA-N	544.899	3.812	0	40	KHAB	
Cc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	224556805	AFORHUWSBBPLSE-UHFFFAOYSA-N	528.074	3.992	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2cccc(Cl)c2)cc1	224719940	JJPFVCKDVASZSR-UHFFFAOYSA-N	544.073	3.693	0	40	KHAB	
O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1	224730937	HSLQMTXJELIQGC-UHFFFAOYSA-N	540.513	3.684	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224989612	NLKOXOSXKNGVCI-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225159459	VLYKYXSXZCJYCK-HSZRJFAPSA-N	517.692	3.883	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225179542	FVKQDLBBFRSURS-KRWDZBQOSA-N	542.471	3.688	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225211510	DPEAJBHQMDXKCR-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	225426023	PAGLGUGPPDSWTD-FQEVSTJZSA-N	511.619	3.747	0	40	KHAB	
CCOc1ccc2nc(O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3ccco3)C[C@H]3CCCO3)cc2c1	253499332	ZJPUVGJBHWKAGC-MVERNJQCSA-N	534.617	3.868	0	40	KHAB	
O=C(O)c1cnc(N2CCN(CCOc3ccccc3F)CC2)nc1COc1ccc(F)c(Cl)c1	257326047	WVOAWBACCUEDLB-UHFFFAOYSA-N	504.921	3.886	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260771361	WEBMPADVBGIMQJ-MRXNPFEDSA-N	542.485	3.904	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260790051	LNKAYFZAJLNLJV-OAQYLSRUSA-N	515.676	3.636	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NC)S(=O)(=O)c1ccc(C)cc1	260855979	HZSLRIYXLLAVAI-JOCHJYFZSA-N	537.682	3.925	0	40	KHAB	
O=C(Nc1ccc2c(c1)OCCO2)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	408592360	KAJQDOAUCUMKJX-FQEVSTJZSA-N	517.401	3.749	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)ccc1Br	408678176	BKODEYHOTRNAKX-YKTUVVHCSA-N	509.356	3.865	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)cc2)c1	408695985	YANPCKQFXKQTFG-UHFFFAOYSA-N	591.683	3.824	0	40	KHAB	
COc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)cc(I)c1OCC(=O)O	408809561	HLFIJQFDBWKMIE-UHFFFAOYSA-N	529.307	3.665	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br	408825260	JKGPZDPADBLHDL-MLJBDGAYSA-N	599.503	3.811	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)sc2c1CCCC2	409136680	YIEFKIXQIXMYFW-UHFFFAOYSA-N	501.424	3.581	0	40	KHAB	
CN1CCN(C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Br)cc2)CC1	409194966	NTIQMUCOURGHLB-UHFFFAOYSA-N	535.291	3.721	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(Br)cc2)c1	409382071	XQFOAXDJUWBMKP-VXKWHMMOSA-N	572.364	3.941	0	40	KHAB	
O=C1NC2(CCOc3cc(-c4ccccc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(CC1CCCCC1)CC2	1548889613	INEYYGHKQISOGY-SXOMAYOGSA-N	567.752	3.791	0	40	KHAB	
Cc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(-c5cccc(Br)c5)o4)sc3nc2=O)cc1	2422979	XUBPBWXSVMIWQM-BKUYFWCQSA-N	506.381	3.981	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	3770481	WAGYGTBDFABNBU-ZDQFFALBSA-N	506.624	3.984	0	40	KHAB	
O=C([C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCN(C(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CCOCC1	4018427	OVFZWJDWUNQDFW-TYHGNQNSSA-N	728.802	3.505	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1	6146978	DZGOEIGAXQEHDE-UHFFFAOYSA-N	503.577	3.663	0	40	KHAB	
Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(c1ccc2c(c1)OCCO2)[C@H](C(=O)NC[C@H]1CCCO1)c1ccncc1	6445389	PIUBIMFWISEJEC-AMGIVPHBSA-N	620.732	3.637	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1	12498321	HCJSQDAORNTQHH-UHFFFAOYSA-N	505.593	3.909	0	40	KHAB	
COC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)C)c2cccc(OC)c2)c1	12714416	NYMVZTIEXCRRDM-SANMLTNESA-N	529.597	3.916	0	40	KHAB	
CCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(OCC(=O)Nc2cccc(OC)c2)cc1	15979599	ODMOZNUMVYNKBU-UHFFFAOYSA-N	506.511	3.685	0	40	KHAB	
COc1ccc(OC)c(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)c1	20006320	DTFWRKUWRMZESC-OAQYLSRUSA-N	504.992	3.894	0	40	KHAB	
CC(C)CN(CC(C)C)C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	25397880	HSTQPFWZHLOWEC-UHFFFAOYSA-N	533.666	3.634	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(Br)cc1	28296226	BVCYBPNTBKTNBG-VOMPUTFMSA-N	501.377	3.700	0	40	KHAB	
CCCCNC(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(Cc3ccccc3F)c2=O)cc1	35427910	HJYQURKPCAUWLH-UHFFFAOYSA-N	519.573	3.946	0	40	KHAB	
O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1	36614558	MIKSSXCPRYIPMR-UHFFFAOYSA-N	512.332	3.912	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1C	59929892	XVMFNOQUNCFDMQ-QHCPKHFHSA-N	556.637	3.726	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1Cl	97962727	WLRCCXSXFYTKCW-IGSWSUAKSA-N	541.025	3.776	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1	100093429	BWEHXLZCVKWICU-UHFFFAOYSA-N	545.441	3.978	0	40	KHAB	
C[C@H]1CCCCN1C[C@@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@@H](O)CN3CCCC[C@H]3C)cc2)cc1	101210316	WQQVWGCGYSSNDT-FATVKVNYSA-N	560.757	3.748	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(F)cc2)cc1	216330990	FFLVQZGHLFEMOE-UHFFFAOYSA-N	502.564	3.753	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	222496515	KCSILGNRGXKNKO-SFHVURJKSA-N	518.010	3.838	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCNc3ccnc4cc(Cl)ccc34)CC2)cc1	222577419	LBDNJOPYBWEWCU-UHFFFAOYSA-N	517.051	3.916	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222597966	NZESKBWXABRECC-HXUWFJFHSA-N	557.644	3.510	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222607044	RBBYLFODNAVTEF-SFHVURJKSA-N	608.088	3.864	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222870200	OISIBYVSGCYFJK-OAQYLSRUSA-N	554.507	3.556	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222877612	OCCRCFAVOULNQW-JOCHJYFZSA-N	528.046	3.586	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	222914914	PJWRAWOEXMJOAO-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
CCn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4c(c3)N(S(=O)(=O)c3ccc(Cl)cc3)CC4)ccc21	223032336	NRKDTUSUTVJOOZ-UHFFFAOYSA-N	534.015	3.820	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223103598	DNNFLGWNGVIMDC-IAGOWNOFSA-N	542.471	3.686	0	40	KHAB	
CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223443858	OWQFGTVWQSJBTF-LJAQVGFWSA-N	569.699	3.900	0	40	KHAB	
CCCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)s1	223502579	UTDCBFWDSOFHDE-UHFFFAOYSA-N	519.512	3.983	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	223809881	QVQOEAUTSMYCRP-NRFANRHFSA-N	515.676	3.636	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCc1ccc(Cl)cc1	223857775	VHRNJEPGZBGPON-UHFFFAOYSA-N	504.967	3.805	0	40	KHAB	
Cc1ccc(CN(c2ccc(C(=O)NCc3ccc(CN4CCOCC4)cc3)cc2)S(C)(=O)=O)cc1	224554100	UFZIGMBGNXYSLE-UHFFFAOYSA-N	507.656	3.723	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O	224698263	JFJXANZHVBIKMV-QGZVFWFLSA-N	514.420	3.767	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225015118	VOBLDHZCLWCPHJ-RUZDIDTESA-N	515.676	3.718	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	225383144	MWZRAWDGZBXCSO-SFHVURJKSA-N	518.010	3.838	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	225383491	NIMOYBSEDGIGND-DEOSSOPVSA-N	503.665	3.575	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)s1	225809520	WKLJPZDZEAYQKB-UHFFFAOYSA-N	527.049	3.599	0	40	KHAB	
COC(=O)c1ccc([C@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)[C@H]2COc3ccccc3O2)cc1	245229973	JCZSLVXYYHCSJX-HUROMRQRSA-N	536.625	3.811	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	260940520	IQFYLBXRZPSUJN-OALUTQOASA-N	527.609	3.846	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3cc(C)ccc32)cc1	260947500	WDMMXGRZMYLTCS-CLOONOSVSA-N	528.652	3.541	0	40	KHAB	
COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cccc1OC	408532176	NLGBMZCGORKLSI-GIJQJNRQSA-N	504.948	3.884	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)cc2)c1	408681211	QCTKPGYGLWNCOW-QGZVFWFLSA-N	565.695	3.606	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)ccc3OC)c2=O)=N1	409036995	MOPIYGDAEMEJQE-UBXANZILSA-N	513.413	3.569	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409093060	ZASXCBSJGMSZJK-UQDCTOEPSA-N	579.719	3.917	0	40	KHAB	
CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O	409197540	IFFQNXJSZJMLPL-UGZWPXFQSA-N	587.173	3.979	0	40	KHAB	
COc1ccc(CCCNC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)CC(=O)N(C)CC(=O)N[C@@H](CC(C)C)COc3ccccc3C(=O)N2)cc1OC	643572449	XLYJTPUUMPFCKT-WEZIJMHWSA-N	743.902	3.742	0	40	KHAB	
O=C(c1cc(F)cc(F)c1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643577601	BSHNCDJVCPGFIK-IZZNHLLZSA-N	530.612	3.528	0	40	KHAB	
CCOc1ccc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1	922924	PPXXZNQTQNOWQN-XMMPIXPASA-N	536.716	3.876	0	40	KHAB	
COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O	6088365	OTPMEAQHMQVZMG-OAQYLSRUSA-N	559.394	3.594	0	40	KHAB	
CCCCc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	11758130	PCWYRQIDPZTMGG-UHFFFAOYSA-N	519.627	3.776	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1	12483143	BOWXXLSGSHGNBY-IBVKSMDESA-N	505.525	3.779	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	13495090	ZALHTMDKRYWOHA-GMAHTHKFSA-N	520.565	3.715	0	40	KHAB	
C[C@]12C(=O)N(CCCN3CCOCC3)CC(=O)N1C[C@@H](c1ccccc1Cl)c1c2[nH]c2ccccc12	20610447	OXOWQFAHRZOITE-KMRXNPHXSA-N	507.034	3.575	0	40	KHAB	biogenic
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2cccc(C)c2)c1	21577349	LEFGUOJROGILOP-UHFFFAOYSA-N	516.623	3.871	0	40	KHAB	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)N4CCC(N5CCCCC5)CC4)ccc3nc2-1	26638176	KUDUHLYXWIVQRQ-HKBQPEDESA-N	558.635	3.529	0	40	KHAB	in-vitro
CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccccc1OC	33786409	URHTVWXIOBQSHH-UHFFFAOYSA-N	504.410	3.730	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1	59853518	XGAPAJJMYYQKJO-UHFFFAOYSA-N	535.047	3.963	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)S(C)(=O)=O)cc1	59882747	MSGYAFABABCAEL-UHFFFAOYSA-N	557.572	3.920	0	40	KHAB	
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)Nc1ncc(C(F)(F)F)cc1Cl	97982406	VPCHKXTUKPWPFR-UHFFFAOYSA-N	563.967	3.556	0	40	KHAB	
O=C(NCc1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	97985070	CCOHHRKKTZJIPM-UHFFFAOYSA-N	620.732	3.802	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2)cc1	102994410	CUPKVDLQXDDJJK-UHFFFAOYSA-N	573.693	3.852	0	40	KHAB	
Cc1c(NC(=O)c2cccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2)c(=O)n(-c2ccccc2)n1C	103037029	MKEFCLDSSAVXCZ-UHFFFAOYSA-N	559.648	3.774	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	104881751	UXZIJGLHBCDPSL-ZSJKCPIUSA-N	531.634	3.790	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1	139985849	NAJXTJWDXWQYDW-UHFFFAOYSA-N	543.667	3.866	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222431186	HAMUCFZTLUHAJW-NRFANRHFSA-N	538.508	3.856	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c2ccccc2OC)cc1	222675945	XMWPTBJNDGTWSB-SFHVURJKSA-N	512.584	3.548	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	222983730	OZDQQEIQTSPGPF-HXUWFJFHSA-N	500.448	3.621	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223037115	AQZPJGQEKRARFY-VWLOTQADSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223063554	JSYBWNNMXGRKAU-HXUWFJFHSA-N	616.534	3.969	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	223207508	WKTRLBLGHBTBTJ-VWLOTQADSA-N	571.671	3.900	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223255872	CJHSNBPBWAWYPG-DEOSSOPVSA-N	530.735	3.947	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223390839	JSFFZLSLBLSCNO-JOCHJYFZSA-N	541.089	3.814	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223685005	AKXHIPLQKGBJFU-QHCPKHFHSA-N	509.619	3.763	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224048278	DWIJHWMEDVVMME-IBGZPJMESA-N	566.120	3.989	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224111607	ICHPKFIGTLDQMX-HXUWFJFHSA-N	500.448	3.703	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1	224237678	PENDLAVFKCHRLK-UHFFFAOYSA-N	586.519	3.634	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	224388974	RXWIRVCQXINTHY-OAQYLSRUSA-N	618.605	3.905	0	40	KHAB	
COc1ccc2c(c1)[C@@H](NC(=O)CCc1cc(S(=O)(=O)N3CCCC3)ccc1OC)CC(C)(C)O2	224438888	SRGFDIFOLCKQJL-QFIPXVFZSA-N	502.633	3.840	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccccc3Cl)Oc3cc(C)ccc32)cc1	224518876	HYRJTFNMAJHALO-DEOSSOPVSA-N	517.003	3.809	0	40	KHAB	
CCOc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1	224827347	KEHQCMCVGCIUNA-UHFFFAOYSA-N	565.692	3.901	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)s1	224991448	MFNZEUOUXFUPDT-UHFFFAOYSA-N	513.022	3.818	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	225383461	NIMOYBSEDGIGND-XMMPIXPASA-N	503.665	3.575	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225393880	FOYBPXBQCBUMEL-RBUKOAKNSA-N	524.083	3.755	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225449445	QZLFOZMPPVKENT-VWLOTQADSA-N	517.692	3.618	0	40	KHAB	
CCOC(=O)[C@H]1[C@H](c2ccc(Cl)cc2Cl)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	248265527	DLDWYWNGRFUJDX-ZSBSYDTGSA-N	542.256	3.541	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)Oc3ccc(Cl)cc32)cc1	260826558	CMGDAJZKPLRCLA-CPJLOUKISA-N	545.013	3.954	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	260892030	ROGZFUJRWUULDS-MUUNZHRXSA-N	581.735	3.943	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260916211	GGEPUAOQSDWXAT-OFNKIYASSA-N	533.691	3.500	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260938856	ZHKMZLYKJOEFJF-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260939914	ZZYWTCFXWMTCRR-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260996777	QXQATVSDUIVKEX-AVRDEDQJSA-N	554.109	3.845	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1ccc(Cl)c(Cl)c1	408662093	XBJUCBVFNKVPIP-LLVKDONJSA-N	519.168	3.975	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(O)c4)c(=O)n32)c(OC)c1	408976052	DVZSOHCWZIKLMJ-RISWYLRJSA-N	527.602	3.597	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	409166237	CFKZAGSGUMNOTI-LUOGPBCWSA-N	704.201	3.844	0	40	KHAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3c(C)cc(Br)cc3C)n2C)cc1	409166851	FYYNCIMBGMBOCJ-UHFFFAOYSA-N	532.464	3.793	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1	409168949	OECSFSBPGQJBFY-SFDSGXKISA-N	655.798	3.895	0	40	KHAB	
Cc1cccc(CN2C(=O)N/C(=C/c3cc(I)c(OCC(=O)O)c(I)c3)C2=O)c1	409245766	YVSIYOFWKIPZNB-LZYBPNLTSA-N	618.165	3.761	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccn1)c1ccc(Cl)cc1	409375331	JFBHRWKWOUXUPG-UXHICEINSA-N	517.321	3.540	0	40	KHAB	
Cc1cccc(NC(SCC(=O)Nc2ccc(Br)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1	409378947	SSGIBSDVMSPFHH-UHFFFAOYSA-N	517.405	3.803	0	40	KHAB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2I)c1	409381307	FGHJSDBDYVLHBG-FGZHOGPDSA-N	619.364	3.783	0	40	KHAB	
Cc1noc(C)c1S(=O)(=O)N1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)[C@H](C)C2)CC1	618256650	KZDMUFJUYVQCHG-CYBMUJFWSA-N	521.993	3.722	0	40	KHAB	
O=C(CN1CCCC1=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccncc3)C2)CC1	643568480	FEGVOZNIXJQSSU-UHFFFAOYSA-N	504.675	3.920	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	3770479	WAGYGTBDFABNBU-QKSFETHESA-N	506.624	3.984	0	40	KHAB	
NC(=O)c1ccc(-n2nc(C(=O)N3CCCCC3)/c(=N/C(=O)c3nnn(-c4ccccc4)c3-c3ccccc3)s2)cc1	8770654	FVIGKMQLHNIMHA-OVXWJCGASA-N	578.658	3.648	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(C2CCCCC2)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1N	12473750	CWYUVQBGTUCNKC-QFIPXVFZSA-N	509.607	3.796	0	40	KHAB	
C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	12527806	GYHYWUOSSVXJIZ-SFHVURJKSA-N	508.040	3.757	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1	12659723	XQTUNLGDJJZEPO-UHFFFAOYSA-N	510.977	3.721	0	40	KHAB	
Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(C)(=O)=O	13681381	DBVPJISHEAKFOJ-LJQANCHMSA-N	508.040	3.742	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCCO3)cc1Cl	20006341	KVZBTWUFPMAZPK-HXUWFJFHSA-N	502.976	3.648	0	40	KHAB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccccc1OC	20387035	NAPQXLKGNVTDGM-FGWDOSGTSA-N	519.642	3.745	0	40	KHAB	biogenic
COc1ccc([C@@H](CNC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(Cl)cc2)N(C)C)cc1	32960887	TXFKAESMJAXIHW-IZZNHLLZSA-N	528.074	3.883	0	40	KHAB	
CC[C@@H](Sc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc2c(c1)OCO2)OCO3)C(=O)NCc1cccnc1	33357885	YOYRZZASTBAAKK-HHHXNRCGSA-N	617.684	3.533	0	40	KHAB	
CCOc1ccccc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4C)sc3n2)CC1	35447039	UTWOFNQAEFDJQP-UHFFFAOYSA-N	504.616	3.875	0	40	KHAB	
CC(C)N(Cc1ccccc1)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1	67337117	FYXRUSBOYYLZAW-UHFFFAOYSA-N	516.067	3.635	0	40	KHAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C(=O)NCc2ccc(C)cc2)C(C)C)CC1	70688001	ZMTBRYUVCMFZBK-BJKOFHAPSA-N	562.777	3.637	0	40	KHAB	biogenic
COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)Nc6ccccc6)C(=O)[C@H]45)[C@H]23)cc1OC	100921713	CXKXDIGSZQWDCA-HTLAOIIESA-N	577.684	3.566	0	40	KHAB	
COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)cc1	102001393	TYBYZVMWOIUZKT-STXQHDJLSA-N	522.565	3.675	0	40	KHAB	
CCOC(=O)C1=C(CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)NC(=O)N[C@H]1c1ccco1	102220401	CAMPQYOPBYEYSI-QHCPKHFHSA-N	560.636	3.817	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)COC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)cc1	103134701	ZHLQVOCARJRHDF-UHFFFAOYSA-N	532.599	3.973	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC)c(=O)n2[C@H]1c1ccc(F)cc1	111470341	QXNNXRVDZYKJHT-JCAJYURWSA-N	531.403	3.709	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2cccc(Cl)c2)cc1	113937534	BYFBWJNOPLQAHJ-UHFFFAOYSA-N	500.020	3.893	0	40	KHAB	
Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccccc2)c1C	215943657	RXAMMSNYTWIRCL-UHFFFAOYSA-N	551.650	3.728	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222582191	OGFDODMEGCAGDI-WMZHIEFXSA-N	508.084	3.871	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222703806	OBTJOCAIWHHVTO-MRXNPFEDSA-N	500.448	3.540	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	222945816	VTGPIWBFEOQMNZ-GOSISDBHSA-N	520.866	3.966	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223055576	ISHFDCFWYYNBHV-SFHVURJKSA-N	539.645	3.852	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223089159	IJAWDCZIBRQUPB-QFIPXVFZSA-N	524.083	3.757	0	40	KHAB	
COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1OC	223108432	KFIFKCLXMOEUCJ-NDEPHWFRSA-N	580.125	3.988	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223155506	XHAFRCSBFVJZAZ-AREMUKBSSA-N	537.682	3.546	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](CC)C(=O)NC)S(=O)(=O)c1ccccc1	223201693	WBTFBCDHJSCXLY-DEOSSOPVSA-N	541.645	3.973	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223556517	RUMFUPSNKKZRRQ-OAQYLSRUSA-N	505.656	3.748	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	223700787	HZBLALANULQLSZ-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224409638	KMLXKKQUNZYNLZ-NRFANRHFSA-N	530.474	3.712	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224728145	PAZRDCMHOQABMT-HSZRJFAPSA-N	541.089	3.672	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	225445828	BGNNBSOOCZFCJM-IBGZPJMESA-N	604.523	3.825	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260754966	CCYJQWSXBBYWDZ-OAQYLSRUSA-N	527.687	3.564	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260779036	IWAZNEFQMYNINL-HXUWFJFHSA-N	533.666	3.775	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccc(Cl)cc2)cc1	260905803	SIPGZGIKSIERQN-FQEVSTJZSA-N	502.976	3.500	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	260971976	MNZWCCUCBORBAH-SFTDATJTSA-N	517.692	3.917	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	260979914	NYOBQCKZGAKSFN-UXHICEINSA-N	508.084	3.789	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1	408649025	ZEBKLEJITTYDOH-IPHXSNPTSA-N	509.356	3.863	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1	408683059	HHBAGZCTCUQHGZ-LDTXMFMOSA-N	516.550	3.606	0	40	KHAB	
O=C1c2ccccc2C(=O)N1c1cccc(S(=O)(=O)Nc2ccc(I)cc2)c1	408722194	REUWNFLOUXHDLS-UHFFFAOYSA-N	504.305	3.893	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	408856005	PBCORVJQKMHUFT-QKSFETHESA-N	506.624	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@H]1c1ccc(OCC)cc1	408999585	UZVITZAOTYKLKX-CSJROMOCSA-N	542.661	4.000	0	40	KHAB	
CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(Br)c(OC)cc3OC)c(=O)n21	409016671	REJLQBWAIYRCOF-ZDGAQAAHSA-N	647.544	3.612	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1cccs1	409146606	UIVFECVQTVOHNW-UZSVZKDMSA-N	541.654	3.734	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2ccc(F)cc2)cc1OC	409183332	RPRKMPLHNHZNGP-UHFFFAOYSA-N	504.605	3.947	0	40	KHAB	
CCc1ccccc1NC(=O)[C@H](OC(=O)c1cccc(OC)c1)[C@@H](OC(=O)c1cccc(OC)c1)C(=O)O	409374840	AJGONLJXKAXABG-DNQXCXABSA-N	521.522	3.741	0	40	KHAB	
C[C@@H]1CCCN(c2ncc(CN3CCOc4ccccc4Oc4ncccc4C(=O)N(C)CC3)cn2)C1	643569663	OXJJTXCONKYEHV-OAQYLSRUSA-N	502.619	3.867	0	40	KHAB	
O=C1NC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1cccc(F)c1)CC2	1548890242	NNONZYNBEPQCGA-SQHAQQRYSA-N	615.674	3.828	0	40	KHAB	
CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(c1ccc(CO)cc1)[C@@H](C)C(N)=O	1776011253	WJRCGFGOMNDUFV-PPHZAIPVSA-N	515.610	3.949	0	40	KHAB	
Cc1ccccc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccncc1	6444014	NWQONXIHQZFPDH-XMMPIXPASA-N	501.566	3.872	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)cc1	7060530	QQGLOGCGBVIBIP-DHIFEGFHSA-N	632.693	3.613	0	40	KHAB	
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Br)c2)C1=O	9262760	CKMTXEBKLORNMA-MRACZJACSA-N	506.758	3.642	0	40	KHAB	
COc1cc(OC)cc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2-c2cc(OC)ccc2OC)c1	11024886	FEPSLPUTYYFSGG-UHFFFAOYSA-N	589.674	3.913	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(C)C)C(=O)O	12884100	PRSSXAGTWUPFHZ-BVSLBCMMSA-N	517.667	3.712	0	40	KHAB	biogenic
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2cccnc2)c(OC)c1	13030917	KIEZTBNLLUUZMP-MHZLTWQESA-N	516.602	3.780	0	40	KHAB	
CCCCCn1c(CCC(=O)NCCc2ccc(OCC)c(OCC)c2)nc2c1c(=O)[nH]c(=O)n2CCCC	13109852	QOLRCQSBDXVNRV-UHFFFAOYSA-N	541.693	3.966	0	40	KHAB	
COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)cc1	13959677	TYBYZVMWOIUZKT-FXVJXKIMSA-N	522.565	3.675	0	40	KHAB	
COc1cc(OC)cc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)c1	17376728	TZEUHBZSMOHSFM-RBTNQOKQSA-N	597.690	3.582	0	40	KHAB	
COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1)S(C)(=O)=O	20060698	KVQJLGIKFNWIKM-UHFFFAOYSA-N	517.629	3.518	0	40	KHAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1cccc(Cl)c1	20801755	LCEDMGOFHKDXTL-WOJBJXKFSA-N	508.928	3.887	0	40	KHAB	
COc1cc(COC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC	26781438	BDBSWFBKNFJUAK-AREMUKBSSA-N	506.643	3.997	0	40	KHAB	
CCc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)S(=O)(=O)c1ccccc1	59923522	NAPXOZFHYWTNNI-UHFFFAOYSA-N	565.677	3.982	0	40	KHAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)c2C(=O)OC)C1	97963520	WJATZPRVLQPHOQ-MRXNPFEDSA-N	549.671	3.865	0	40	KHAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1OC	101170589	PLLFGMUIEJUCAR-YAOOYPAMSA-N	524.529	3.831	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1	107601738	RITPZFKPUWEQSJ-LJQANCHMSA-N	531.656	3.906	0	40	KHAB	
NS(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Br)cc2)cc1	198274300	NKFHLMBCSXMELT-UHFFFAOYSA-N	621.362	3.911	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	216210653	BMUSDGJAZDTERL-UHFFFAOYSA-N	671.754	3.763	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222461646	BUXQXYIOHNYSRN-HYBUGGRVSA-N	517.692	3.800	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222878954	QOQXOTOWCZMWRX-LJAQVGFWSA-N	559.688	3.855	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@H](C)C(=O)NCc2ccccc2OC)cc1	222966627	QVHLGSQRPLJLMB-JOCHJYFZSA-N	579.719	3.811	0	40	KHAB	
CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCCc1ccccc1)c1ccccc1)S(C)(=O)=O	223401314	HVJJRWDYWBDYJF-AREMUKBSSA-N	528.074	3.660	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	223428500	YAEJIDOJWOSAFI-VWLOTQADSA-N	541.645	3.891	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)c(C)c2)c2ccc(F)cc2)cc1OC	223847381	ZAUNWDZVWQRYPI-UHFFFAOYSA-N	516.591	3.850	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1	223971311	XEWDFXDDZNOFGY-QFIPXVFZSA-N	553.681	3.843	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223991949	OMEUAFAGHNWXTP-HHHXNRCGSA-N	521.683	3.927	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224003060	NNXOPCOGEYTPCY-NDEPHWFRSA-N	549.693	3.822	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224461819	JLPKBSPPDQREGC-OAQYLSRUSA-N	529.490	3.550	0	40	KHAB	
COc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(Cl)ccc3O2)cc1	224524394	LGVZEWFORNEWID-XMMPIXPASA-N	533.002	3.509	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225434252	IQFYLBXRZPSUJN-RBUKOAKNSA-N	527.609	3.846	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225493661	LGCLVUNCIKJDFM-QFIPXVFZSA-N	517.692	3.882	0	40	KHAB	
COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1OC	260710323	CHBXVJHXCYXQFX-HSZRJFAPSA-N	567.708	3.884	0	40	KHAB	
Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1C	260811569	SQVOXLYVLHKCMZ-HSZRJFAPSA-N	513.704	3.978	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1OC	261020741	IFAAWRZVBZHEDJ-QGZVFWFLSA-N	584.533	3.564	0	40	KHAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(C)cc3)c2)cc(C(=O)OC)c1	408587371	ULBBHQUWPSRLMZ-UHFFFAOYSA-N	512.540	3.630	0	40	KHAB	
Cc1ccc(NC(=O)N=c2[nH]nc(C(F)(F)F)s2)cc1NC(=O)N=c1[nH]nc(C(F)(F)F)s1	408718014	BQTVHIYYJPKDBZ-UHFFFAOYSA-N	512.421	3.867	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccs2)n2c(s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c2=O)=N1	408837789	NPYGYPFHOLYOBP-LPRAYXGFSA-N	668.531	3.717	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)c(OCC(=O)OCC)c1	408844236	VLRMOAUXFZJAPQ-WAPOMMKJSA-N	697.084	3.878	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409031262	AEGYWMDZDOUQLW-CJIXEESDSA-N	659.555	3.910	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409189185	FAZXIRYXXFFYNE-CJJGVWJISA-N	553.640	3.697	0	40	KHAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3c(C)ccc(C)c3C)C2)cc1OCCn1ccnc1C	585285118	COANQUYMIYEKBK-YTMVLYRLSA-N	509.647	3.581	0	40	KHAB	
Cc1ccc(OCCNC(=O)[C@@H]2CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc3ccccc3C(=O)N2)c(C)c1	643578593	ZGQQXHAHCALWGW-PKXQUSJVSA-N	608.780	3.784	0	40	KHAB	
O=C(COc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	2116527	LHOWQEKIAXDDCQ-QFIPXVFZSA-N	556.527	3.609	0	40	KHAB	biogenic
COc1ccc(CNC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)cc1OC	3331666	LEVYRCLPPWVSQP-UHFFFAOYSA-N	502.523	3.594	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1	6600051	ZBLHVQYTTJRCIL-VWLOTQADSA-N	526.613	3.826	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)ccc3OCC(=O)O)C2=O)cc1	8400788	AZKVPKZMSADNBC-RQZCQDPDSA-N	505.346	3.896	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2c1CC(C)(C)NC2(C)C	8583103	IQYRFQMFJGRSSM-UHFFFAOYSA-N	581.757	3.620	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2cc(OC)ccc2OC)cc1	9404967	WTGFXBKSQFQLDC-UHFFFAOYSA-N	523.571	3.547	0	40	KHAB	
Cc1nc(-c2coc3cc(OCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)ccc3c2=O)cs1	11865719	OAJROMWWXSUTBD-OAQYLSRUSA-N	503.536	3.897	0	40	KHAB	
CSCC[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(N2CCOCC2)cc1	12530062	AMIKSYQWHMEBGD-HXUWFJFHSA-N	517.595	3.581	0	40	KHAB	
O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	12600835	CHOHDDJYXPSHFF-HMMYKYKNSA-N	518.638	3.553	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2ccc(Cl)cc2)cc1OC	13671598	WKHKYPMJYSXGOY-UHFFFAOYSA-N	524.083	3.935	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)/C(=C/c2ccccc2OC)c2ccccc2)c1	15980434	VLVQELVAFOLFNN-PXLXIMEGSA-N	503.507	3.991	0	40	KHAB	
COC(=O)C1(NC(=O)[C@H](CC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)CCCCCC1	17254280	MXPRDGMULCNPOW-QHCPKHFHSA-N	510.587	3.797	0	40	KHAB	
Cn1cccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1	100307600	VEZCTDXRGNQNQT-PMERELPUSA-N	603.749	3.778	0	40	KHAB	
COc1ccccc1CN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(OC)c(OC)c1	100414020	IHOJZWIBUITLRO-RBISFHTESA-N	581.691	3.569	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cccc(N2C(=O)/C(=C\Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3C2=O)c1	103005356	NDXWCBNQILLDJB-BWAHOGKJSA-N	604.666	3.783	0	40	KHAB	
NS(=O)(=O)c1ccc(CCn2c(SCC(=O)Nc3ccccc3OC(F)F)nc3ccccc3c2=O)cc1	103072739	PIYBGBUYSYZCTH-UHFFFAOYSA-N	560.604	3.619	0	40	KHAB	
CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=N[C@@H]1c1cc(OC)c(OC)c(OC)c1	103828939	PCOCANYZEZRHMJ-HSZRJFAPSA-N	529.615	3.930	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cc(Cl)ccc2C)cc1	108880950	WOACNDVPFFXWJJ-UHFFFAOYSA-N	578.112	3.812	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(OC)cc2OC)cc1	138840547	PJWUHBOCGSIWLG-UHFFFAOYSA-N	500.548	3.951	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(OCc4ccccc4)cc3)S(C)(=O)=O)cc2)n1	215959331	VNCBKRIEDUSIGR-UHFFFAOYSA-N	581.676	3.570	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	222462204	PEVNQUASQJJWMQ-SANMLTNESA-N	558.100	3.891	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1	222788632	QKJROMMAKSMLDV-QHCPKHFHSA-N	537.682	3.979	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCc2ccccn2)cc1	222794263	HOFUGMMCSFWBQP-FQEVSTJZSA-N	543.089	3.700	0	40	KHAB	
Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2	222814395	ZCFQCRHBNNHQBG-UHFFFAOYSA-N	564.085	3.668	0	40	KHAB	
COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccccc2CN2CCOCC2)cc1OC	222913115	XWGHAUZEFXOAQN-ULJHMMPZSA-N	521.639	3.685	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223376652	UIZQTIXOFHADHY-HXUWFJFHSA-N	512.047	3.967	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223738699	SHGZSSPBEBBNBW-QGZVFWFLSA-N	510.031	3.721	0	40	KHAB	
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1cccc(C(F)(F)F)c1	223784827	OKCHITZVJVUECZ-UHFFFAOYSA-N	506.502	3.988	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O	224728999	GBFTUXFSBWXWGA-QGZVFWFLSA-N	514.420	3.767	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224967716	RKNZPGQQDWAYSB-QGZVFWFLSA-N	572.511	3.864	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225224197	HBWQTVWJUDHIAE-IBGZPJMESA-N	538.508	3.712	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225561024	DNYTUVJNWWRGKM-MRXNPFEDSA-N	544.899	3.810	0	40	KHAB	
O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1)NCCSc1ncn[nH]1	226038034	IAYZWNOBCNJGOQ-UHFFFAOYSA-N	579.329	3.973	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C1=O	247866876	YCGSGWVEFHDMJF-DTSJKDQCSA-N	554.990	3.776	0	40	KHAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)c3ccccc3)CC[C@@H]2Oc2cccc(Br)c2)CC1	257202976	AOCZZOOSTHCRGJ-REWPJTCUSA-N	500.437	3.523	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260773338	ISHFDCFWYYNBHV-GOSISDBHSA-N	539.645	3.852	0	40	KHAB	
COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)ccc1OC	260851236	KRFYQQLYSILTDI-WGURPXDASA-N	521.643	3.833	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	260904683	FCLPWVGCJLRWSM-MOPGFXCFSA-N	524.083	3.755	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260926811	VHPMDLWINWDAFA-HXUWFJFHSA-N	508.084	3.646	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	261015664	HNQKICLSQYGVKD-MOPGFXCFSA-N	568.534	3.946	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261101595	WDWMQEHIEUFRPR-UXHICEINSA-N	566.120	3.989	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C	408597488	WYWACXRPTPFLHA-QFIPXVFZSA-N	507.656	3.604	0	40	KHAB	
C[C@@H](Oc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)C(=O)NC1CCCCC1	408610846	WGUVZCXCLACYLG-OXHGWOFKSA-N	511.688	3.923	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)cc1	408677600	AYZXSOJSZHBPBH-CUHUQNRHSA-N	504.539	3.751	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408764738	ACETUYNZNDQEGT-ZYDFGXJWSA-N	603.491	3.682	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	408856007	PBCORVJQKMHUFT-ZDQFFALBSA-N	506.624	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(C)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408915300	ZFMOEGRYJKUYNC-WLGHQHAYSA-N	522.623	3.523	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1O	408923125	OXTDHCLVZCRQLF-VZIOXZNFSA-N	510.637	3.623	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1cccs1	409016362	HKOVGTAZWHBVFM-IUEJWZSQSA-N	568.680	3.988	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409035211	PAYUXQQLGBJJHI-HGKWLZTNSA-N	571.051	3.976	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409048959	XTWJPRHQVXRGAC-GGARDQMFSA-N	736.581	3.759	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)CSc1nnc(CNC(=O)COc2c(C)cccc2C)n1C	409064588	DLKXVNUHNHYCLU-UHFFFAOYSA-N	532.464	3.929	0	40	KHAB	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c2=O)=N1	409141160	IWYTTZBDKXHWPF-ZHHPLPSFSA-N	536.053	3.965	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C[C@@H]4CCCO4)c3C)c(=O)n2[C@H]1c1ccc(C)cc1	409204216	DPMRKBXFIBWNPZ-MALSMHMYSA-N	519.667	3.704	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	409332383	DVCGDQDVSKONGJ-JUTHHCEFSA-N	559.040	3.573	0	40	KHAB	
Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)N1CCN(c2cccc(Cl)c2)CC1	409389053	LLFNPEQBLPJQBA-UHFFFAOYSA-N	506.068	3.987	0	40	KHAB	
CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccc3nc[nH]c3c2)CC(=O)N1	643556746	PLWYEBOYFUURSJ-FQEVSTJZSA-N	526.037	3.792	0	40	KHAB	
O=C(CN1CCCCCOc2ccccc2N(CC(=O)NCc2ccncc2)c2cncc(c2)C1=O)NCc1ccncc1	643585078	PGTZYSSTIDYRIJ-UHFFFAOYSA-N	593.688	3.647	0	40	KHAB	
CO[C@@H]1CN(C(C)=O)C[C@H](C(C)C)[C@@H](c2cccc(F)c2)N(C(=O)c2ccc(C)cc2)CCCCOC[C@@H](O)[C@H]1O	643587114	VNEXEMZVTDIQFY-JQWMYKLHSA-N	572.718	3.986	0	40	KHAB	
O[C@H](CN1CCOCC1)Cn1c2ccc(I)cc2c2cc(I)ccc21	6445378	WYYBVBVFSVTMGP-OAHLLOKOSA-N	562.189	3.697	0	40	KHAB	
CCn1cc(C(=O)Nc2nc(C)cs2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21	8974498	DYKVBDKWNLDXGD-UHFFFAOYSA-N	509.563	3.733	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCCCN2CCCC2=O)c2cc(Cl)ccc23)cc1C	9319238	APBGGONBJJRNTO-UHFFFAOYSA-N	513.023	3.805	0	40	KHAB	
CC(C)c1nn2c(=O)c(C(c3cccs3)c3c(O)nc4sc(C(C)C)nn4c3=O)c(O)nc2s1	12401765	SLTRVOHELKIIDW-UHFFFAOYSA-N	516.630	3.515	0	40	KHAB	
COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)N2CCCCC2)cc1	12633650	MVXWJMVUJXSZBV-DEOSSOPVSA-N	503.640	3.578	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3F)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)o1	12703344	CNJYYHRKVREPPE-XMMPIXPASA-N	506.538	3.803	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(C)=O)cc1	13023815	SBMMVRWJBTZEEC-AREMUKBSSA-N	513.602	3.864	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2ccccc2F)CC1	20080371	JLDCHMFUTXEMER-XMMPIXPASA-N	505.598	3.719	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1C	22247405	MAOWAWBBDHAWCN-MHZLTWQESA-N	521.683	3.628	0	40	KHAB	
CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	33937168	RMLBWUALLZSQPH-WIYYLYMNSA-N	508.604	3.637	0	40	KHAB	
CCOc1ccc(CN2CCN(C[C@H](O)COc3ccc(OC[C@H](O)CN4CCN(Cc5ccc(OCC)cc5)CC4)cc3)CC2)cc1	49918143	WNUCKYJPYJTWOD-AQOUDTPCSA-N	662.872	3.599	0	40	KHAB	
CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)OCO3	57063768	QQPHASRQHWWPLQ-UHFFFAOYSA-N	518.492	3.853	0	40	KHAB	
COc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)c1	58883685	RRAPKVVALMVCCW-UHFFFAOYSA-N	514.600	3.593	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59851914	NRURVXRJJWUWLK-UHFFFAOYSA-N	608.536	3.730	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)cc1	59881401	IAQTYOPGHSPIFJ-UHFFFAOYSA-N	547.655	3.526	0	40	KHAB	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	70673000	VYRFMNAIRGMYOQ-LOGVBMHPSA-N	569.655	3.894	0	40	KHAB	
O=C(NCc1ccc2c(c1)OCO2)c1cc(C(=O)NCc2ccc3c(c2)OCO3)cc(C(=O)NCc2ccc3c(c2)OCO3)c1	97948872	FVMWNBUAXVQZEB-UHFFFAOYSA-N	609.591	3.663	0	40	KHAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2cccc3c(NC(=O)c4ccc(S(=O)(=O)N(CCOC)CCOC)cc4)cccc23)cc1	97961188	ZXCBFLCXJDBDEM-UHFFFAOYSA-N	756.900	3.911	0	40	KHAB	
CCn1c(SCC(=O)Nn2c(C)nc3sc4c(c3c2=O)CCC4)nnc1-c1cc(C2CC2)nc2c1c(C)nn2C	98046243	HJKRQGUNVPFVKY-UHFFFAOYSA-N	575.724	3.863	0	40	KHAB	
CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)ccc1OC	100094827	AVSAGFFKXQYXLU-UHFFFAOYSA-N	568.471	3.809	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)cc1OC	100276801	YQNMBOZUCSYWTD-RBJSKKJNSA-N	580.661	3.694	0	40	KHAB	
O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1	100292861	RLCSPQZESIFIHI-WJOKGBTCSA-N	616.744	3.676	0	40	KHAB	
CCOc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)ccc1O	100336211	KZGBJOHJZNKLGV-MUAVYFROSA-N	543.624	3.601	0	40	KHAB	
Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3n2C)cc1	100336594	LVBJYIKVTYPZPT-MUAVYFROSA-N	551.651	3.692	0	40	KHAB	
Cc1ccc([C@H](C(=O)NCc2ccco2)N(Cc2ccc3c(c2)OCO3)C(=O)CNC(=O)c2ccco2)cc1	100412581	NMLZMFONVAATIL-HHHXNRCGSA-N	529.549	3.726	0	40	KHAB	
COC(=O)CC1=NN(c2ccccc2)C(=O)[C@@H]1[C@H](C1=C(O)N(c2ccccc2)N[C@H]1CC(=O)OC)c1ccc(C(=O)O)cc1	100430482	MUUZZUBBESQRKW-HTZJHERLSA-N	598.612	3.777	0	40	KHAB	
CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(CC)cc2C(=O)N2CC=C(c3ccccc3)CC2)CC1	102920641	ZOELVBBCPANIIX-UHFFFAOYSA-N	549.697	3.742	0	40	KHAB	
CCOC(=O)C(=NNc1c(Br)cc(Br)cc1Br)C(=O)OCC	103550850	GFCAICXDMCJHJO-UHFFFAOYSA-N	500.969	3.868	0	40	KHAB	
COC(=O)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)CSc4nncn4C)cc3s2)cc1	103771054	UEYXFJIAVJZPMZ-UHFFFAOYSA-N	528.641	3.673	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222558211	LKHIOEHVABYCBV-AREMUKBSSA-N	525.646	3.595	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCc2ccccc2OC)cc1	222718305	VXDNPWRPMXRMMR-JOCHJYFZSA-N	537.682	3.660	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222749082	YAYVEUAVYDJDLB-ZDUSSCGKSA-N	540.391	3.942	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	222911646	AXJGXSZDTLIIHL-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223254351	ZIUBKGBTFOBSDG-QGZVFWFLSA-N	542.471	3.688	0	40	KHAB	
COc1ccc(OCCNC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1	223484216	ZOPYETKJGHAMOA-UHFFFAOYSA-N	519.417	3.848	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	223486948	FOBBJPOSYXGFRA-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	224097776	KGAVFJLWXGHCQA-SFHVURJKSA-N	538.508	3.856	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1	224134726	PYGZZZMLKYKURB-KRWDZBQOSA-N	584.533	3.564	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1	224234384	YJYOHECQWSRHRT-UHFFFAOYSA-N	513.454	3.571	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224298116	PCCHFNFGYNPKEM-INIZCTEOSA-N	516.010	3.574	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224789072	JBHWPYWMIAZWNL-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225176114	HLRBQPAGHTXOKU-OAQYLSRUSA-N	538.508	3.857	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225264843	GFGOMELRVBBSCA-NRFANRHFSA-N	512.047	3.887	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225471139	KDHZLPUFWVFUHY-GHTZIAJQSA-N	538.508	3.937	0	40	KHAB	
CCN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1	225640818	MNOCTIYTDFVLDR-UHFFFAOYSA-N	511.010	3.766	0	40	KHAB	
S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(N2CCCC2)cc(N2CCc3ccccc3C2)n1	226014330	XUCYOTFIEUMNCH-UHFFFAOYSA-N	502.644	3.897	0	40	KHAB	
CCc1cccc2c1NC(=O)[C@@]21N[C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@@H]21	230057949	RHSPXIGVAZSTAE-YDCVZUCISA-N	547.615	3.856	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	260801793	QMSRRZWFNAHSNB-GOSISDBHSA-N	550.077	3.701	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)cc1	260806480	RVKXUTSUBBWNEG-LJQANCHMSA-N	506.068	3.745	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	260821968	WYPKTVJDZLEFHA-HXUWFJFHSA-N	533.666	3.857	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260824333	XUUGJBXQEXGQRG-GOSISDBHSA-N	537.629	3.606	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260939374	NQPHOHYQYCEAEJ-LJQANCHMSA-N	568.534	3.803	0	40	KHAB	
Cc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260950966	JSJATHTUWBBSFH-HXUWFJFHSA-N	531.675	3.602	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	260968323	MBTQKKMYTVVLNY-YADHBBJMSA-N	517.692	3.882	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	261042896	YYFNHRBUDGPXQM-NZQKXSOJSA-N	533.691	3.582	0	40	KHAB	
Cc1c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)ccc(Br)c1Cl	408655830	MLVLRBHNFOPJKP-ZDUSSCGKSA-N	543.201	3.740	0	40	KHAB	
O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc(Cl)c1Cl	408687306	OSCDLUCKGRIVEE-VWRHIENTSA-N	513.377	3.894	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C/c3c(OC)cc(OC)cc3OC)c2=O)=N1	408869175	RDLIZEKPPUCCEK-QPJBPQEWSA-N	582.675	3.622	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccccc1Cl	408924383	HUMMFXZYNGEZGO-UHFFFAOYSA-N	511.984	3.685	0	40	KHAB	
CCCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cccc(OC)c1OCC)C(C(=O)OCCOC)=C(C)N=2	409015863	OZUCBCIJSKRXHK-NQCZSQBNSA-N	566.676	3.621	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	409120842	VDRFPOMBTHXYIL-VFJWVMJUSA-N	677.371	3.687	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(Cl)cc1	409121292	WAOSHORUXZJDFH-MRJHHRETSA-N	585.911	3.842	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2)cc1	409121894	ZASFLRDDOVGMEB-UHFFFAOYSA-N	500.020	3.893	0	40	KHAB	
O=C(Cn1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)c2ccccc21)NC[C@@H]1CCCO1	409142685	ASDNQAIQQAYGBS-PMIGXTIBSA-N	503.580	3.856	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1	409148640	ZCCWUPMDZYUJNS-LPYMAVHISA-N	604.479	3.760	0	40	KHAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)C1=O	409234381	WCUFAMDFKQFCOZ-RQZCQDPDSA-N	581.217	3.769	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(I)c(OCC(=O)OC(C)C)c(I)c3)C2=O)o1	409398360	DGVFBCXQBSYXGI-PXNMLYILSA-N	694.216	3.699	0	40	KHAB	
COc1ccc(C(=O)N2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)cc1F	2037884932	JPFKCYPUKQVOPV-FXVJXKIMSA-N	563.670	3.656	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1ccccc1Cl)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	1336731	QEQNHCYVJXHSLB-RUZDIDTESA-N	553.019	3.859	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@@H](C(=O)NCCC(C)C)c1ccc(C)cc1	6600108	BKCCUZPIAZXVSC-AREMUKBSSA-N	524.641	3.946	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6601556	QEXYNOCOMYKFAD-HSZRJFAPSA-N	539.633	3.805	0	40	KHAB	
COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(-c4ccc(Br)cc4)o3)c(=O)n12	8455288	XGFRRPFMXUUNQU-MPCABKEDSA-N	551.418	3.882	0	40	KHAB	
CCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(C)o1	12482182	FBAOWKIZBMCVIU-DCFHFQCYSA-N	517.586	3.801	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1	12711158	GWDVZWKOTPDLPS-HSZRJFAPSA-N	521.643	3.897	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(=O)OC)c1	13023796	IKNOKZGSYIQMKD-VWLOTQADSA-N	514.586	3.692	0	40	KHAB	
CCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(CC)c3ccccc3)ccc2Cl)n[nH]c1=O	14357827	XYGHLBGHBOQQCR-UHFFFAOYSA-N	510.041	3.581	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2)cc1OC	17376746	YYAJTZJFZHVUTB-AJTFRIOCSA-N	551.665	3.873	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3)CC2)cc1Cl	22248164	JLRPEJKADCAOKJ-VWLOTQADSA-N	528.074	3.977	0	40	KHAB	
O=C(CSc1ccc2ccccc2c1Br)OCC(=O)N1CCN(C(=O)c2ccco2)CC1	33696547	CQZQKUCCHSLOAQ-UHFFFAOYSA-N	517.401	3.815	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	44880230	NCYTZUTXCHBJOC-UHFFFAOYSA-N	514.629	3.618	0	40	KHAB	
COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1)S(C)(=O)=O	59886198	QKHBMJBZQSJKHC-UHFFFAOYSA-N	538.047	3.863	0	40	KHAB	
CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@@]21O	70673225	OJGQVUNCDWSLLG-DWIVKANCSA-N	548.724	3.776	0	40	KHAB	biogenic
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2c1CC(C)(C)NC2(C)C	97963585	KGWVSVTXCAXHAM-IYBDPMFKSA-N	549.715	3.744	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	97966421	WTNQPJMKUJPKEO-KEQCBNTKSA-N	643.512	3.810	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	100217226	NXWIRIIAIOQQCQ-SARUNTBLSA-N	578.428	3.783	0	40	KHAB	
O=C(Nc1ccc(CN2CCOCC2)cc1)c1cc(I)ccc1I	100317802	ODYPCEAHGMPIEB-UHFFFAOYSA-N	548.162	3.980	0	40	KHAB	
CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	100370550	RRJCYXYFFLLAMJ-ISKFKSNPSA-N	534.592	3.757	0	40	KHAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)sc2cc(F)ccc21	100872630	QPRXNYIUGSVCHL-PBPKIEIKSA-N	505.637	3.896	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)Cc2ccccc2)cc1Cl	109041919	LVRQWSRNPXLUNR-UHFFFAOYSA-N	502.976	3.585	0	40	KHAB	
O=C(N/C(=C\c1ccc(SC(=S)N2CCOCC2)o1)C(=O)N1CCN(c2ccncc2)CC1)c1ccccc1	113564228	ZPEXFBLUAVXYIF-GFMRDNFCSA-N	563.705	3.504	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	222496230	KIJNAOJLOZWZNH-IBGZPJMESA-N	560.072	3.716	0	40	KHAB	
C[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222866777	HIGBEWXUAZKWHR-RXFWQSSRSA-N	587.645	3.857	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222876245	QMYGZLBZFXXHAT-MHZLTWQESA-N	537.682	3.628	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(I)cc1	223076280	DMHVGGBANUGZJF-CQSZACIVSA-N	545.215	3.986	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223467405	KXXXTOKFUJBMTR-SANMLTNESA-N	525.646	3.676	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223575051	ZVQLXSKZUYUGJE-SANMLTNESA-N	601.567	3.838	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223690351	REUBYGSSVVSNMH-JOCHJYFZSA-N	552.535	3.980	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	223778128	VASMGIPMCPMZAC-IBGZPJMESA-N	515.582	3.714	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223957825	OTJGNOWQSOALTC-HNNXBMFYSA-N	562.889	3.951	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224004203	DRNVIIGKBCQQBB-QHCPKHFHSA-N	568.534	3.947	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224213804	YNSYJBXTZRNGNO-RUZDIDTESA-N	515.676	3.636	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2C)cc1	224299617	YMCXHVUPITWKLQ-UHFFFAOYSA-N	557.694	3.698	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224337982	NWKZVOMHSOLJGT-NRFANRHFSA-N	538.066	3.558	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224532939	HLTSQQDSOKHTOP-IBGZPJMESA-N	530.474	3.712	0	40	KHAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1	224565223	BNLMSJGSYHCXEL-UHFFFAOYSA-N	540.513	3.684	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224601173	QCAWVYPIMPBQDF-NDEPHWFRSA-N	609.745	3.789	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	224685760	PJPKMUQFSLNFDN-SFHVURJKSA-N	554.507	3.556	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O)[C@H](C)C(=O)NC1CCCCC1	224698910	WQURGNPXGODBSV-OAQYLSRUSA-N	525.671	3.786	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224750711	SXVDUFPFHHHWKM-XMMPIXPASA-N	505.656	3.788	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224800099	SEFVUVUUQADGHR-GOSISDBHSA-N	538.066	3.558	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3nnc(SCC(C)C)s3)Oc3ccccc32)cc1	225030180	LYKUUMUHQDZBCI-IBGZPJMESA-N	520.658	3.890	0	40	KHAB	
CCc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225664141	BZNMNNIUVSRKCD-NRFANRHFSA-N	517.692	3.746	0	40	KHAB	
COc1ccc([C@H](CC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)NS(C)(=O)=O)cc1	225953427	RAAKPCJSGWKDGT-QHCPKHFHSA-N	564.085	3.719	0	40	KHAB	
COc1cc(CN(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc(OC)c1OC	226007431	LVXZCWAAXAUDKI-UHFFFAOYSA-N	516.591	3.701	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3c4ccc(Br)cc4C[C@H]3C)CC2)cc1OC	226074265	OHXMMUUIMCSKHQ-OAHLLOKOSA-N	523.449	3.845	0	40	KHAB	
O=C(NS(=O)(=O)c1ccc(Br)cc1)[C@@H]1OCC(=O)N(Cc2ccc(F)cc2)[C@@H]1c1ccccc1	257303430	SHFUGEHPQICYFF-DHIUTWEWSA-N	547.402	3.562	0	40	KHAB	
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c2ccccc2O1	260752282	XXOMHDBWFOXGAT-WJOKGBTCSA-N	597.693	3.970	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC	260769196	GMYOZPUGYQZCBX-OAQYLSRUSA-N	545.702	3.644	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260795570	NLVUDGXJKMDHDA-OAQYLSRUSA-N	545.702	3.726	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260804288	RHAMHEBCEWWVNJ-LJQANCHMSA-N	521.655	3.713	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)N(C)C)c1	260869076	KAHMZWMJDYLKOM-HXUWFJFHSA-N	567.550	3.621	0	40	KHAB	
Cc1cccc(C)c1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260923981	UUMJYOMGGMDCRE-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2C)c1	408547335	YYTCBBBBBUQOAQ-UHFFFAOYSA-N	543.667	3.686	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cc(OC)c(O)c(OC)c3)c2=O)=N1	409032782	DIFIBPPIDKTQPE-LYRGBEMXSA-N	573.067	3.963	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(OC)c(O)c3)c2=O)=N1	409033873	GHDDMYDKFAKDJK-LYRGBEMXSA-N	543.041	3.955	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409043572	NCDOOENVKNHROH-CDFDVJQDSA-N	768.433	3.737	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21	409098605	IWKFQUFWYSBDRY-AHNSQEAUSA-N	600.741	3.938	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409153628	IJSYDJCJMWLLQK-JVWWBHMJSA-N	667.740	3.674	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c2=O)=N1	409164284	GAXRFGMMAXMCKT-FABFSAKGSA-N	684.211	3.877	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)ccc1OCC(=O)OC	409274635	FEYCGKKATLWNKR-KEBDBYFISA-N	534.974	3.974	0	40	KHAB	
COc1ccc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)cc1OCCCn1ccnc1C	585273142	QXQAVEVDBBQWJQ-HHHXNRCGSA-N	516.038	3.965	0	40	KHAB	
CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccccc2)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C1=O	1615153197	CIIOOKUMTIINRQ-CONSDPRKSA-N	644.769	3.605	0	40	KHAB	
CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O	1776011203	MLSQGNCUYAMAHD-VZLCPRRTSA-N	838.878	3.857	0	40	KHAB	
CCOc1cc(/C=C2\N=C(c3cccs3)OC2=O)cc(I)c1OCC(=O)OC	623339	CRDJYMDFZPWJLD-JYRVWZFOSA-N	513.309	3.648	0	40	KHAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2cccc(C)c2)cc1OC	3632584	KIQCLNTZAWMACY-UHFFFAOYSA-N	524.628	3.710	0	40	KHAB	
COc1ccc(CN(C(=O)c2cnccn2)[C@@H](C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1	6074390	VPXVTUGPDOPDNB-XMMPIXPASA-N	522.602	3.809	0	40	KHAB	
CC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@H]4CCN3C[C@@H]4C(=O)NCc3ccc4c(c3)OCO4)nn2)cc1	8299184	YUDFAIUFRMRAJW-JRFVFWCSSA-N	501.631	3.998	0	40	KHAB	biogenic,in-vitro
COC(=O)C1CCN(C(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1	10541914	QWDYDQNOUQYPTF-UHFFFAOYSA-N	518.941	3.966	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(Cn3ccc(C)n3)n2C[C@@H]2CCCO2)sc(C)c1C	13959430	VFMXMLBYDNYUKP-KRWDZBQOSA-N	518.665	3.596	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2ccc(O)cc2)CC1	19941636	PHOPQAFWIYCJBO-VWLOTQADSA-N	501.635	3.894	0	40	KHAB	
COc1cccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccc(C)cc2)c1	20235581	ACPAJVZMOCHIHS-UHFFFAOYSA-N	509.628	3.556	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(I)o3)c(=O)n2[C@H]1c1cccs1	33354177	HEQDGMJRIZODGO-NRUITVPNSA-N	605.273	3.820	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3OC)CC2)cc1Cl	59930185	AZMAMENLNZHMEY-DEOSSOPVSA-N	558.100	3.986	0	40	KHAB	
C[C@@H](NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1	59982618	ZCHSYILAAVWSLJ-QGZVFWFLSA-N	598.484	3.767	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	60017884	OIONOIHPYIIXQV-FQEVSTJZSA-N	548.712	3.557	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1OC	100309237	BDMIVQLLXARFIZ-RUZDIDTESA-N	559.648	3.854	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2Cl)C(=O)CNC(=O)c2ccco2)cc1OC	100413050	KQJWJYCUMWZNLW-ZBLYBZFDSA-N	570.042	3.745	0	40	KHAB	
CCn1c(COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21	102910245	QPDUIALTVYGXFG-UHFFFAOYSA-N	539.580	3.680	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	111461215	LUJRYVFGEFHTLA-SARUNTBLSA-N	547.427	3.561	0	40	KHAB	
COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(NC(=S)NC(=O)c3cc(OC)cc(OC)c3)c2)c1	150397487	JSNNPPHKIMTNKG-UHFFFAOYSA-N	639.756	3.811	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222461109	ICGWXVGZTXICOT-XUZZJYLKSA-N	517.692	3.800	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222684670	LMLGHGFSTRCTRX-HXUWFJFHSA-N	558.484	3.820	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)c(C)c1	222817998	GCLAUNAZFQLQRE-MHZLTWQESA-N	551.665	3.515	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223376072	OVANYGAVMTVGNA-OAQYLSRUSA-N	554.109	3.845	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	223423719	MSMQUNPVIIWWRI-RUZDIDTESA-N	553.681	3.761	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223578651	NEZQQRNIIJSLTB-JOCHJYFZSA-N	538.508	3.939	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223812024	IRRKEBPRSGXCFW-JOCHJYFZSA-N	512.047	3.969	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223834451	ZJLNSWDPZIZAPC-FQEVSTJZSA-N	540.469	3.862	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223943550	YWIZZVUANWWCIS-INIZCTEOSA-N	514.475	3.875	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223959411	PLMFGAAUAQYCMI-VWLOTQADSA-N	517.692	3.802	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	224117786	OTRSHEFYFBLQBJ-MHZLTWQESA-N	537.682	3.975	0	40	KHAB	
C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224408294	RBXBPGDIVDYQQI-KRWDZBQOSA-N	578.540	3.518	0	40	KHAB	
CCc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccccc2)cc1	224718255	RYICUIIQEGCKGL-UHFFFAOYSA-N	507.656	3.593	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224747808	NKSRRYFXWCIVCR-SANMLTNESA-N	525.646	3.756	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224972418	OINPNPFZXRSTNF-MHZLTWQESA-N	554.688	3.603	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225067523	SWJYYOAZDKZLNA-RBUKOAKNSA-N	524.083	3.755	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225211811	GFWUMTBIUWGDNJ-SFHVURJKSA-N	584.533	3.566	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225541692	VMKUCAZJEUWTFL-MRXNPFEDSA-N	544.899	3.810	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)c4ccc(OC)c(OC)c4)N4c5ccccc5C=C[C@H]4[C@@H]3C2=O)cc1	248132580	LNQMEVYMPUUNFU-OXCFDMGDSA-N	510.546	3.985	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)c1	257301685	RZKJQOKEFFREGS-MHZLTWQESA-N	516.660	3.956	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl	260821467	YAPQZMYUIPTYGZ-QGZVFWFLSA-N	540.057	3.730	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260907670	CKHPPSYCCNXPRE-LJQANCHMSA-N	538.508	3.713	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	260931801	WOZHMKKGLXDFEQ-HSZRJFAPSA-N	505.656	3.734	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	260980870	NZFSOIZAMVZLPE-VXKWHMMOSA-N	517.692	3.616	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	261004394	SEKUWUHGKJSOHJ-SJORKVTESA-N	542.471	3.686	0	40	KHAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)cc(C(=O)OC)c1	408622322	NFXTYISMOMOQIF-UHFFFAOYSA-N	573.023	3.678	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(I)c(OCC(=O)O)c(OC)c4)c(=O)n32)c1	408825601	DYBTXSGKPXAMFN-ZDZYTSRMSA-N	711.534	3.959	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408873697	WGMFDXKHGITKLA-VLOXRPPESA-N	558.454	3.599	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)O)c(OCC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408909984	VLFXPAUIIKXFCA-MLJBDGAYSA-N	722.554	3.672	0	40	KHAB	
CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n21	409010561	BZHXKTQDALVCCI-CSJROMOCSA-N	618.664	3.790	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(I)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409105486	HXQJKZFGCQHZSJ-MGSPXPDISA-N	617.509	3.725	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1ccccc1	409119799	UGVXCHDNCUVJAV-DWCUFGPVSA-N	521.598	3.566	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c2=O)=N1	409121545	YKUXDMMNTGOHNR-LAGVDGIJSA-N	538.025	3.563	0	40	KHAB	
O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)NC(=O)c1ccc(OC(F)F)cc1	2654788	DEGXOIFJCBOMSR-VGOFMYFVSA-N	556.543	3.552	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N(Cc1cccnc1)C[C@@H]1CCCO1	6077682	IJJKRIAARSTZNM-LVXARBLLSA-N	547.660	3.843	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(I)c3O)c(=O)n2[C@H]1c1ccccc1	8406408	BTTZDRRFOGJNCB-DMVFFGLYSA-N	672.282	3.713	0	40	KHAB	
Cc1ccc2nc(NC(=O)CSc3ccc4nnc(CCNC(=O)c5ccccc5)n4n3)sc2c1	9578391	BTSPRFLVQVBICH-UHFFFAOYSA-N	503.613	3.746	0	40	KHAB	
CCc1ccccc1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)n1CC	10041622	DELOZKGQGKBNRA-WYMLVPIESA-N	509.632	3.938	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc2c1CCCCC2	11852985	LCIOJRYWTADKMA-UHFFFAOYSA-N	563.698	3.909	0	40	KHAB	
CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)sc2cc(C(=O)OC)ccc21	13163031	WTLCBCGFEZCAPY-BDLILHNCSA-N	501.630	3.814	0	40	KHAB	
Cc1c(CC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4	13591197	ZXCBTISWISQFTD-NRFANRHFSA-N	510.587	3.781	0	40	KHAB	
CCOC(=O)C1=C(CSc2ncnc3c2cnn3-c2ccc(F)cc2)NC(=O)N[C@@H]1c1ccccc1	15623603	OAOMMDSPEDNQGF-OAQYLSRUSA-N	504.547	3.918	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1Cc1ccccc1	15959834	BMRYSESXNCXYHH-APSVEGKFSA-N	510.981	3.985	0	40	KHAB	biogenic
COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccc(OC)cc4)CC(=O)N32)cc1	16042585	MYSLWAXOJWKEKO-GGXMVOPNSA-N	523.589	3.891	0	40	KHAB	biogenic
Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)S(C)(=O)=O	20061066	YQKLMUMSMFLDBJ-UHFFFAOYSA-N	508.021	3.854	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl	44838773	OFXXDDGRRBMPSH-UHFFFAOYSA-N	521.020	3.573	0	40	KHAB	
COc1cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc(OC)c1OC	57316322	JIIDFPNJURUCLG-UHFFFAOYSA-N	514.648	3.534	0	40	KHAB	
COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	59444168	BABQEDDTRWMKGD-UHFFFAOYSA-N	504.992	3.878	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1C	59851805	LNUHSTUNCVPRBO-UHFFFAOYSA-N	557.694	3.584	0	40	KHAB	
COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1	60028251	OFXRVUMTOPPCSI-UHFFFAOYSA-N	580.084	3.731	0	40	KHAB	
Cc1c(CC(=O)N[C@@H](CSCc2ccccc2)C(=O)N[C@H](C(=O)O)C(C)C)c(=O)oc2cc(O)c(Cl)cc12	70706805	TXLGQPKGHNEHOT-RDPSFJRHSA-N	561.056	3.647	0	40	KHAB	biogenic
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC	97966112	WLKIECJOWOPIDL-OXIKZWMZSA-N	542.613	3.658	0	40	KHAB	
COc1ccc(OC)c([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)c1	100364134	QJZVGKAGHGKKOF-MHZLTWQESA-N	545.596	3.866	0	40	KHAB	
COc1cc([C@H]2NC(=O)NC(C)=C2[N+](=O)[O-])ccc1OCCCCOc1ccc([C@H]2NC(=O)NC(C)=C2[N+](=O)[O-])cc1OC	100926299	OKEYXEPEMQOMCQ-DNQXCXABSA-N	612.596	3.666	0	40	KHAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccc4c(=O)c(Oc5ccccc5F)coc4c3)c2)CC1	103025275	ZGZJTCUVJWGWOP-UHFFFAOYSA-N	538.553	3.880	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	103750675	RSFFNDWPXZSHIX-OUQXZNHLSA-N	582.270	3.925	0	40	KHAB	
CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)c1	103788900	BMDOILRZZDCSKC-DUBROFONSA-N	594.995	3.936	0	40	KHAB	
COc1ccccc1NC(=O)CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	108449732	PONMVXVKAIHJJQ-NRFANRHFSA-N	547.608	3.922	0	40	KHAB	biogenic
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2F)cc1	112246738	BETJVIHBASQVDB-UHFFFAOYSA-N	531.631	3.753	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222815698	WIYCFSKKIKSBTK-QFIPXVFZSA-N	560.459	3.524	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	222866336	ZIZZJMHZFGXJRK-RUZDIDTESA-N	517.692	3.917	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NCc2ccccc2OC)cc1	222948602	XDJIHAPRMGOSRZ-JOCHJYFZSA-N	567.708	3.668	0	40	KHAB	
O=C(NCCO)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	223013834	VSJGUPVSHHUQAQ-PMERELPUSA-N	605.688	3.754	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223474344	VBHJVSLYROHECD-IBGZPJMESA-N	540.469	3.860	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223624329	DDJNTPGEMZQSDC-VWLOTQADSA-N	547.718	3.972	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223796393	AJOSYFCVMMCKFD-OAQYLSRUSA-N	541.645	3.724	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224140091	ONXZGFAVVHOQFW-DEOSSOPVSA-N	543.686	3.828	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224214046	GBUHVGZPWGPRFW-DEOSSOPVSA-N	545.702	3.644	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(Cc2ccc(Br)cc2)CC1	224326598	SNKSAUYLABZYEQ-UHFFFAOYSA-N	550.519	3.641	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)cc2)s1	224502529	RNXAWHYWZQTUJY-UHFFFAOYSA-N	557.075	3.608	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	224536321	GDDQDGZXWUGBJU-AREMUKBSSA-N	583.707	3.851	0	40	KHAB	
CCOc1ccccc1N(Cc1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1)S(C)(=O)=O	224583011	LIUFALXMJFHFBX-UHFFFAOYSA-N	537.682	3.814	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224828716	AWQZQWQCRNMRMI-FQEVSTJZSA-N	533.666	3.857	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1	225216137	LHROJFOJGXAFHZ-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225484492	IQFOEYMYLULMRF-LJQANCHMSA-N	604.523	3.825	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O	225603286	QUZAFVYXQHVPEX-RUZDIDTESA-N	528.074	3.801	0	40	KHAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)c3ccc(F)cc3)CC[C@@H]2Oc2cccc(Br)c2)CC1	257315363	VAZPJFWWRQSRGX-CVDCTZTESA-N	518.427	3.662	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)cc1	260761186	SQEGCQGLBNFZKN-JOCHJYFZSA-N	523.655	3.832	0	40	KHAB	
CC[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	260934954	NSQGVFCHNBKUKZ-FZKQIMNGSA-N	507.461	3.819	0	40	KHAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCc2ccc(OC)c(OC)c2)CC1	408562399	ZLXKCNYVJPGPGC-UHFFFAOYSA-N	511.040	3.516	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cccs1	408767883	GYOZZKJARZPQEW-XGHXRCDJSA-N	505.017	3.530	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408935463	DXIUJPRYICYZTH-BYHQVZLYSA-N	640.883	3.692	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409093856	AZCUDJSVVGFXFU-QFVBLGFASA-N	619.969	3.949	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Br)c1OC(C)C	409212108	OYVVLZOHETUYJY-RQZCQDPDSA-N	506.328	3.915	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1	409270352	DMVIDPURNQFUJC-UHFFFAOYSA-N	543.667	3.704	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)CC)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2)cc1	6462102	GYKOCWJZPQYALH-JOCHJYFZSA-N	539.658	3.924	0	40	KHAB	
COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)Nc5cccc(C(F)(F)F)c5)CO[C@H]34)n2)cc1	8297322	QPDCXRYGMHLPCF-FNAHDJPLSA-N	515.492	3.939	0	40	KHAB	biogenic,in-vitro
O=C(NC[C@@H]1CCCO1)[C@@H](c1cccs1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	9193832	UBRPSXKJXKOMSU-NBGIEHNGSA-N	507.591	3.697	0	40	KHAB	
CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cc(OC)ccc21	9299063	UMMVURRIDJCRAN-CGZGMLGNSA-N	503.646	3.660	0	40	KHAB	
Cc1cccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)c1C	12709688	KCUOAKFXYWRGSY-KSLSGZMSSA-N	501.624	3.610	0	40	KHAB	
CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1cccc(F)c1	13544451	ADEICBDEOOXHHH-UHFFFAOYSA-N	504.628	3.884	0	40	KHAB	
Cc1ccc(N(Cc2ccc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1C	19856121	GZHPNTKBMBEAPR-UHFFFAOYSA-N	521.639	3.994	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4OC)CC3)cc2c1	19973337	FGIUIYDCVGIUHN-RUZDIDTESA-N	517.634	3.589	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccc(F)cc1)Cc1ccco1	20082311	IMMRGKLQPODDMO-VWLOTQADSA-N	502.550	3.993	0	40	KHAB	
O=C1c2ccccc2C(=O)N1[C@H](Cc1ccccc1)c1nc2ccccc2c(=O)n1CCCN1CCOCC1	20510182	HIPRHCUHHJFDNW-HHHXNRCGSA-N	522.605	3.699	0	40	KHAB	
CN(c1ccc(C(=O)N2CCN(C(=O)c3ccc(N(C)S(=O)(=O)c4ccccc4)cc3)CC2)cc1)S(=O)(=O)c1ccccc1	29492010	SYNTWNGRDUCHQM-UHFFFAOYSA-N	632.764	3.935	0	40	KHAB	
O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1	30757659	FZEBYWRFBSIRHJ-UHFFFAOYSA-N	514.003	3.828	0	40	KHAB	
C[C@H](C(=O)NCc1cc(F)cc(F)c1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@@H](C)[C@@H]2[C@H]1O	67898958	YFXMWYFYQNAXNQ-VCIJNQLCSA-N	500.590	3.629	0	40	KHAB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	100262803	UJOIYBVJZVJRDT-YOKWNPFVSA-N	573.465	3.674	0	40	KHAB	
O=C(C[S@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1cccc2ccccc12)Nc1ccc2c(c1)OCO2	100294527	QAISAVAEQPAMKD-LDLOPFEMSA-N	549.649	3.738	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2sccc2C)cc1	100336027	OWFQYZXLPITJSU-GJZUVCINSA-N	533.654	3.875	0	40	KHAB	
COCCNC(=O)c1ccc(Cn2c(SCC(=O)NCc3ccc(C)cc3)nc3ccccc3c2=O)cc1	102611300	PJVWWSBXEKSXOP-UHFFFAOYSA-N	530.650	3.538	0	40	KHAB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)Nc1ccc(N(c2ccccc2)C(C)C)cc1	102992683	HDLZISYUFUKIGX-UHFFFAOYSA-N	535.597	3.828	0	40	KHAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc2c(c1)-c1ccccc1C2	103070330	ZOKMJDQJBXCJIW-UHFFFAOYSA-N	533.602	3.856	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222376888	RVOVJPMYJOQVPV-HXUWFJFHSA-N	557.644	3.510	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222478032	VLRKPPXFOZPENP-NRFANRHFSA-N	538.508	3.856	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222509411	UGMRKGMWNNNFLX-XMMPIXPASA-N	532.037	3.631	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3nc(-c4ccccc4)n[nH]3)cc2)c1	222690782	POBRNCKATYKNSO-UHFFFAOYSA-N	523.640	3.868	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCCO2	222849443	IIECWEOXPRMFEQ-SFHVURJKSA-N	552.093	3.599	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223699609	PONBEBWWDDDCNM-OAHLLOKOSA-N	519.973	3.678	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	224014725	IQSZJOYEJXSVLD-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224066464	HYVUUXGSQFUYHW-MRXNPFEDSA-N	542.471	3.686	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224136689	NBJBQWVIJCBOOA-VWLOTQADSA-N	513.660	3.521	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224257050	OPJIOGBDLPPNFY-DEOSSOPVSA-N	545.702	3.644	0	40	KHAB	
Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1Cl	224283702	XRSLSRCUPIYLHZ-UHFFFAOYSA-N	592.139	3.823	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224347062	XIXQCXUAIVMARI-QHCPKHFHSA-N	524.083	3.838	0	40	KHAB	
CC(C)(C)c1ccc(-c2noc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)cc1	225493512	KRSCGNZZVJOXCS-UHFFFAOYSA-N	500.596	3.890	0	40	KHAB	
COc1ccc(-c2noc(CN(C)C(=O)CCc3cc(S(=O)(=O)N4CCCCC4)ccc3OC)n2)cc1	225498098	AONAZQMHPCVAJZ-UHFFFAOYSA-N	528.631	3.520	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCC3(c4ccccc4)CCOCC3)Oc3ccccc32)cc1	225868189	NQHQPDWZTKGESV-SANMLTNESA-N	506.624	3.816	0	40	KHAB	
NC(=O)Cc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1	226017361	HRPIEFMLJZRGGW-UHFFFAOYSA-N	506.411	3.851	0	40	KHAB	
COc1c(CN2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c(C)nn1C	257290450	QCZRNDLLDQUBQM-MHZLTWQESA-N	518.102	3.524	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260723875	HWTQVDKQNCJVLY-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1	260728472	BPHPOINYORMPFO-CUBQBAPOSA-N	547.677	3.549	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261026382	WQBYLVOCUHGPIU-URXFXBBRSA-N	545.702	3.726	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Cl	408590413	HDIWHHNMBPOMKZ-FQEVSTJZSA-N	528.074	3.949	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NC(c1ccccc1)c1ccccc1	408597278	UQOLTDATLCYJGF-UHFFFAOYSA-N	501.004	3.646	0	40	KHAB	
CC(C)(C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	408630583	VGUYJWLHQQFGAB-UHFFFAOYSA-N	541.601	3.959	0	40	KHAB	
CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(C(=O)OCC(C)C)cc4)cc3)C(=O)[C@@H]21	408691277	ZDJIEKPFMLRCNI-KRWYSWARSA-N	530.577	3.997	0	40	KHAB	
C[C@H](C(=O)NCCSCc1ccc(Cl)c(Cl)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408703133	DTJBPPZCBUKLRL-CQSZACIVSA-N	519.472	3.969	0	40	KHAB	
O=C([C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408714105	IUKXGDWZTGGHNW-IBGZPJMESA-N	554.496	3.608	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1	408738525	LKGGAUPLZVDIRU-IVNHJSRESA-N	506.624	3.986	0	40	KHAB	
CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)c4ccccc34)c(=O)n21	409016003	QEQOVYXMWQSZTD-RYOBIWAXSA-N	588.682	3.994	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1	409023742	OFMYRBIRXVASFB-CSWWYNTESA-N	588.686	3.586	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)cc1Cl	409025236	SEEMDUKSLPKZEU-UHFFFAOYSA-N	501.992	3.683	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409097037	LKKOHPZKSONUBM-QEYQTOMISA-N	555.656	3.964	0	40	KHAB	
COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CCOc2ccc3c(c2)OCO3)c2ccc(Br)cc12	409135355	UNTZTNCNIKCRQW-UKWGHVSLSA-N	572.437	3.784	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(Br)c1OC	409157704	NGQPDUIENVCRCY-REZTVBANSA-N	521.345	3.870	0	40	KHAB	
COC(=O)c1ccc(C)c(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409181737	FMVQOSFCBRFTOI-UHFFFAOYSA-N	558.609	3.650	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OCC	409239363	MZKZCKRDWXAKHR-LFIBNONCSA-N	549.383	3.705	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc1O	906234	KDDRPEKHZNFGQD-MUUNZHRXSA-N	528.613	3.760	0	40	KHAB	
CCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1	933296	ZWHIFPQRVRCZLO-UHFFFAOYSA-N	530.668	3.926	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1	3319008	XWFIYRYHUGLDKS-UHFFFAOYSA-N	500.960	3.617	0	40	KHAB	
COc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4ccc(Cl)cc4)c(=O)n2C3)cc(OC)c1	4150061	GSTHSXCOGONZFC-DLBZAZTESA-N	559.044	3.971	0	40	KHAB	biogenic,in-vitro
Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1	4766517	GBSUQOFLSOYYFX-UHFFFAOYSA-N	503.002	3.857	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F	6076936	FWFCYHSGCDNQGC-RUZDIDTESA-N	519.556	3.950	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1	6462198	GSSFRDXVCDILQB-NRFANRHFSA-N	509.632	3.840	0	40	KHAB	
CCN(CC)CCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccc(F)cc1	6511225	DXHZDQOYFYXCBD-HHHXNRCGSA-N	583.709	3.713	0	40	KHAB	
COc1ccc2c(C)c(CC(=O)N[C@@H](C(=O)NCCCCCC(=O)O)c3ccccc3)c(=O)oc2c1C	8790402	SZGIUAYWLPFQBG-RUZDIDTESA-N	508.571	3.580	0	40	KHAB	biogenic
Cc1ccc(NC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)C(C)C)cc1	8917826	ITSOWDXXSUTXJC-GOTSBHOMSA-N	514.667	3.712	0	40	KHAB	biogenic
CCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	9390931	GOZMMBHCPUBFPU-UHFFFAOYSA-N	522.719	3.572	0	40	KHAB	
Cn1c(-c2ccccc2)c(C(=O)COC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c2ccccc21	12608627	SJEJRHMZMFQKQM-SSEXGKCCSA-N	507.546	3.965	0	40	KHAB	
O=C1c2ccccc2C(=O)N1CCc1csc(NNc2nc(CCN3C(=O)c4ccccc4C3=O)cs2)n1	12960971	LZIOYNNUNGZVMC-UHFFFAOYSA-N	544.618	3.716	0	40	KHAB	
O=S(=O)(CCCCCCCCCCCCS(=O)(=O)NCc1ccccn1)NCc1ccccn1	16545937	BQFUVQHGMJOMJG-UHFFFAOYSA-N	510.726	3.917	0	40	KHAB	
O=C1/C(=C/c2coc3ccccc3c2=O)NC(=S)N1CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	18284649	CEOILZSOJRTDGR-NVMNQCDNSA-N	549.962	3.698	0	40	KHAB	
CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1	19855953	UPQLKEIJTYOMSL-UHFFFAOYSA-N	511.600	3.678	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC)c(OC)c2)Cc2ccccc2)cc1C	20015231	JFFVRQRZEBUWLF-UHFFFAOYSA-N	512.628	3.918	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1cccnc1	20083173	CAPGEVYQZTYENC-HHHXNRCGSA-N	509.614	3.965	0	40	KHAB	
COc1ccc(CN(C)C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc1OC	20105651	QKNMYKJEMYZPBQ-UHFFFAOYSA-N	514.600	3.818	0	40	KHAB	
COc1ccc([C@@H](CNC(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)N2CCCC2)cc1	32960834	AWJMFJOVGKOOBD-VAVYLYDRSA-N	500.599	3.569	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)S(=O)(=O)c2ccccc2)cc1	60015944	WGHMBDWZOKWIHN-UHFFFAOYSA-N	573.693	3.712	0	40	KHAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)Oc2ccccc21	60018295	BDMBEWMCKLPVKG-OAQYLSRUSA-N	556.449	3.960	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2	96221209	IIJGMEQHJVWJNF-QFIPXVFZSA-N	517.582	3.914	0	40	KHAB	biogenic
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1	97981544	NWGCATAWHCNCMK-UHFFFAOYSA-N	531.631	3.676	0	40	KHAB	
CS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)o2)cc1	100435841	MSHLYRRDSNEYCO-UHFFFAOYSA-N	541.577	3.568	0	40	KHAB	
COc1c(C[C@@H]2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(CCN(C)C(=O)c2ccccc2)cc2c1OCO2	100755384	WPWHXARGGMHUIZ-JOCHJYFZSA-N	563.994	3.834	0	40	KHAB	biogenic
CCOC(=O)Nc1ccc2c(COC(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)cc(=O)oc2c1	103071375	BWQSPLIRFXYVLS-UHFFFAOYSA-N	532.546	3.645	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2cccc(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	113938365	LUJUHUXZVJEINU-UHFFFAOYSA-N	500.573	3.945	0	40	KHAB	
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1	140082270	YPZLGKCUYDOUBK-QFIPXVFZSA-N	536.031	3.615	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c2ccc(F)cc2)cc1	216357250	RNHCWVIAJIGPND-UHFFFAOYSA-N	599.666	3.958	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222429814	XPMQTVJTWWSWGZ-OAQYLSRUSA-N	524.083	3.755	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	222608643	ZUAOAQSLUDFYTA-FQEVSTJZSA-N	511.619	3.747	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	222639612	WBQZPTDSNCJCBT-QHCPKHFHSA-N	509.619	3.843	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222880166	QUJGEMOYCDVLLG-MHZLTWQESA-N	595.718	3.994	0	40	KHAB	
O=C(NCCCO)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223109735	TULCFFQQFLQZFQ-LJAQVGFWSA-N	598.165	3.852	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223264026	YVYXSCVQHZTBMP-MRXNPFEDSA-N	516.010	3.718	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223702358	MSRGVFVPQRDSTJ-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223848862	NDOYPMZMYLTJCU-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224124690	RHXNDVBHIXCBHG-MHZLTWQESA-N	521.683	3.927	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224291821	YKZNDVCZBBNAMN-QGZVFWFLSA-N	531.572	3.800	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3cc(OC)ccc3OC)Oc3cc(C)ccc32)cc1	224392635	VJLNBAILPRHSAR-QYBDOPJKSA-N	526.611	3.855	0	40	KHAB	
Cc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	224545302	FFHCEZIKBZMDDH-UHFFFAOYSA-N	507.656	3.647	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224633001	JORMROGTRKQVQR-GOSISDBHSA-N	512.047	3.967	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224809174	DDEZDBNJGWXOPR-IBGZPJMESA-N	552.093	3.601	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225156370	YCXAUZJETWSFDL-MRXNPFEDSA-N	516.010	3.718	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225385414	WASCZGCKXGBFLK-QHCPKHFHSA-N	533.691	3.584	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225429352	ZQPXMNMMXNDLIQ-GOSISDBHSA-N	578.062	3.855	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	225474120	JCPZXZJNPCCVHN-LJQANCHMSA-N	604.523	3.825	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225510563	DKEVRFQPGYGWCC-FDDCHVKYSA-N	509.619	3.761	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225549743	ZYHAWFYHXMFMMA-NFBKMPQASA-N	513.660	3.642	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225571660	XOMWEQVCRLTRBE-IBGZPJMESA-N	524.083	3.837	0	40	KHAB	
O=S(=O)(NCCNS(=O)(=O)c1cc(Br)ccc1Br)c1cc(Br)ccc1Br	226855520	KGYJGXPCGKUIQF-UHFFFAOYSA-N	656.010	3.993	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260572239	LSYJFNIWMVSJAB-JOCHJYFZSA-N	507.656	3.916	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	261038656	YFWIMZAUEZTAKP-ZCYQVOJMSA-N	530.735	3.947	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)S(C)(=O)=O)c1	408548455	RYCUZBUXVSWGNF-UHFFFAOYSA-N	536.031	3.748	0	40	KHAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)cc(C(=O)OC)c1	408582175	BUAWWTRUBAGTGQ-UHFFFAOYSA-N	550.948	3.871	0	40	KHAB	
CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1	408630039	MPEWCGUAWFBOKG-UHFFFAOYSA-N	539.654	3.643	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CCCN(c2ccccc2)S(C)(=O)=O)cc1	408681897	VNDJGDYWFVOMPA-UHFFFAOYSA-N	531.656	3.989	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1C(=O)N1CCCCC1	408692997	AOPLXUINTBBRHF-UHFFFAOYSA-N	535.688	3.687	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(I)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	408726594	ORDACAYXTBAZPV-KEBMYNNESA-N	685.334	3.888	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1Br	408937999	RKJVWWSOFYIEOU-NFYDWNOTSA-N	645.528	3.520	0	40	KHAB	
CC1=NN(c2ccccc2)C(=O)[C@H]1/C=c1/sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N=2	409019205	QAHPVYXWUZDJCX-JBZIOCGGSA-N	549.052	3.831	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccc(OCC(=O)O)cc3)c2=O)=N1	409034458	HOIDIDYGMHGNLH-NQDYMZAQSA-N	615.502	3.813	0	40	KHAB	
CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409106566	OBEOAKMWDWXLNQ-QXHVWWCLSA-N	505.640	3.511	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	409154176	JZSJUPRUGMKHCY-XOYGFPHKSA-N	544.576	3.807	0	40	KHAB	
COc1ccc2nc(N3CCOCC3)c([C@H]3C4=C(CN(C(C)=O)C4=O)Nc4cccc5c4c3cn5C)cc2c1	604419643	REQGFTJRVFCFIQ-AREMUKBSSA-N	523.593	3.772	0	40	KHAB	
CN1CCO[C@](Cc2ccc(F)cc2)(C(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)C1	643560651	YGILUMRUIDPCMG-YTTGMZPUSA-N	551.703	3.990	0	40	KHAB	
COc1ccc(CCC(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)c(OC)c1OC	643578893	KMXSLZBRXIYAJF-UHFFFAOYSA-N	554.684	3.951	0	40	KHAB	
O=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)Nc1nc2c(s1)CCCC2	2037879375	SGMVZMAIQNYIDL-ZWEKWIFMSA-N	605.805	3.641	0	40	KHAB	
COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O	1221831	HTNOTSBWGVPULS-UHFFFAOYSA-N	510.543	3.854	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccc(OCC)cc1	2076267	ZDXSRHCBFFPPMZ-YOURIZNBSA-N	526.998	3.579	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccc(Cn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)cc2)cc1OC	2975432	VOQLKVDTZTVUGG-UHFFFAOYSA-N	519.579	3.826	0	40	KHAB	
CCN(C(C)=O)c1c(I)cc(I)c(OCCO[C@H](C)C(=O)O)c1I	4213574	HCPRJARHRUCLBG-MRVPVSSYSA-N	673.023	3.742	0	40	KHAB	in-man
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	6237791	KARUYJAXFJEJNA-NLZIUFDSSA-N	504.608	3.631	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCN(c3ccc(F)cc3)CC2)cc1	6281918	UVYZUUNKLCPEHP-MUUNZHRXSA-N	539.615	3.931	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1	6601030	HSTYRFOVFSSDAW-OAQYLSRUSA-N	509.632	3.834	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1	6601399	UMQTYSJRCHNWAR-QHCPKHFHSA-N	553.641	3.502	0	40	KHAB	
CCCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)N4CCN(C(=O)OCC)CC4)c3)nn12	9942656	GVNJEVDUFZHCOV-UHFFFAOYSA-N	522.631	3.668	0	40	KHAB	
COc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1	12487049	XMUGBXMXJRQRKZ-SANMLTNESA-N	501.539	3.698	0	40	KHAB	
Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccccc2C(=O)O[C@@H](C)C(=O)N2CCOCC2)c1C	12634847	RVVPAVDLFZAYSD-IBGZPJMESA-N	502.633	3.806	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1C(F)(F)F	12701389	MNWBAYXEQCJFAH-HNNXBMFYSA-N	504.488	3.979	0	40	KHAB	
Cc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1S(=O)(=O)N1CCCCCC1	13149918	NGCATNSHUGHOCX-UHFFFAOYSA-N	514.069	3.716	0	40	KHAB	
CCC[C@H](c1nnnn1CCOC)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	13499417	SGYKXXWVISZLHF-OAQYLSRUSA-N	510.620	3.537	0	40	KHAB	
CCN(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1cc(F)ccc1OC	13581252	JMKNEFDOUXDMNT-UHFFFAOYSA-N	525.646	3.779	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCCC3)n2CCc2ccccc2)c1	15911738	LROWTACNEBNOLD-UHFFFAOYSA-N	527.716	3.933	0	40	KHAB	
COc1ccc(OC)c2c(C)cc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)nc12	16284024	RGYNTMNCKSKJDS-UHFFFAOYSA-N	506.422	3.834	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1OC	20005381	ONPRIPXTWXLVEZ-FQEVSTJZSA-N	519.417	3.995	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCCN2CCN(C)CC2)cc1	22829663	HCNVCYZFCYEURM-UHFFFAOYSA-N	520.699	3.758	0	40	KHAB	
CCOc1ccccc1N1C(=O)C[C@H](C(=O)Nc2cccc(OC)c2)N(NC(=O)c2ccccc2)C1=S	22843291	SQYWOEWSJNTYEU-JOCHJYFZSA-N	518.595	3.770	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccccc1Cl	32617779	NABCNEYBOLLDJZ-XGHXRCDJSA-N	503.805	3.824	0	40	KHAB	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OC(=O)c1ccccc1	70669796	LQJFJWAUQYLCIP-SYHBSSCQSA-N	503.551	3.773	0	40	KHAB	biogenic
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2	70705153	FJMKGXIUJXDRSC-QXQHHZKDSA-N	554.990	3.760	0	40	KHAB	biogenic
O=S1(=O)CC[C@H](N(Cc2ccc(Sc3ccccc3)o2)S(=O)(=O)c2ccc3c(c2)OCCO3)C1	96346438	AOAFSEFJONTRFX-KRWDZBQOSA-N	521.638	3.580	0	40	KHAB	
O=C(NCc1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	97985065	WHEPBVUOHLRRQC-UHFFFAOYSA-N	602.742	3.663	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1	100205074	GCQZNKYKAZKUBW-XSZPGNIMSA-N	546.576	3.984	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1)C12CC3CC(CC(C3)C1)C2	100820010	GKXGDSHYKPEKBA-UHEQQTILSA-N	507.656	3.811	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H]4[C@@H](c5ccco5)c5sc(=O)[nH]c5S[C@H]43)[C@H]2C1=O)Nc1ccc(Cl)cc1	101175801	NLZOBSTUZGCGQY-FNXZKJQTSA-N	542.038	3.795	0	40	KHAB	
COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)CSc1cccc2cccc(Cl)c12	102934293	RARVMRDEWMRDLJ-UHFFFAOYSA-N	565.069	3.797	0	40	KHAB	
Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c(C)n1Cc1ccc2c(c1)OCO2	103102770	MWTKBXZVPAICIT-UHFFFAOYSA-N	550.589	3.993	0	40	KHAB	
CC1(C)CCc2c(cc(OCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c3c4c(c(=O)oc23)CCCC4)O1	208197638	FRDWEVWGKLQKJD-RBUKOAKNSA-N	530.621	3.962	0	40	KHAB	
Cc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1	222531604	UTDSTPLLVBTUFO-SANMLTNESA-N	547.677	3.552	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	222543197	IGGYHJHSVDPSMP-SFHVURJKSA-N	518.010	3.838	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	222900092	IGOVQVLSXCPZFF-NRFANRHFSA-N	541.645	3.626	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222989454	QHUFKROCGNITTN-OAQYLSRUSA-N	503.665	3.575	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223047327	UWBOFUPVTVNEQU-RTBURBONSA-N	524.083	3.755	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223128707	ZKAZAXSCEBBAOT-HSZRJFAPSA-N	516.708	3.558	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1	223225385	IBUPHBJWCWPLRV-LJAQVGFWSA-N	565.736	3.869	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCCCO)cc1	223242402	SWIOUEFFIREFAM-RUZDIDTESA-N	511.018	3.866	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223288271	ROGFEYADNJMGNE-YIXXDRMTSA-N	579.719	3.779	0	40	KHAB	
CN(CC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1ccccc1Cl)c1ccccc1)S(C)(=O)=O	223330602	WBBVTFMINXZKSD-RUZDIDTESA-N	514.047	3.618	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223390898	DIYLDSPLXBXUQD-FQEVSTJZSA-N	549.999	3.687	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223478426	NVQOEDCKOYXWBM-SANMLTNESA-N	567.708	3.803	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223531728	XACWBBQMEOXZHU-IBGZPJMESA-N	527.609	3.848	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223708219	PVCRQDAPAVPWST-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3ccc(C)cc32)cc1	223872157	IPYIQSDVLVBMNZ-DFBJGRDBSA-N	528.652	3.541	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223939569	VKWSVQWBRHHGDB-QGZVFWFLSA-N	514.475	3.930	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224108558	LAAQKTLXXJMYAV-JOCHJYFZSA-N	557.713	3.523	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	224389603	AYGYJCGNGXZHFU-HSZRJFAPSA-N	505.656	3.932	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224615324	PFPXSCBSCUASMA-VWLOTQADSA-N	513.704	3.978	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224741897	PTQDZEMSLHKLOE-FQEVSTJZSA-N	503.640	3.766	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224794265	JUKRCJQDDIIQAZ-MRXNPFEDSA-N	591.899	3.654	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225402740	ZEWCYUHDDCGURH-OAQYLSRUSA-N	554.507	3.557	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225484530	IQFOEYMYLULMRF-IBGZPJMESA-N	604.523	3.825	0	40	KHAB	
COc1cccc(OC)c1CNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1	226016480	QKFAFNWQYRBJBJ-UHFFFAOYSA-N	533.444	3.974	0	40	KHAB	
CCc1cc(Br)cc(CC)c1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	226076912	MOUYFUZTDHZMAP-UHFFFAOYSA-N	511.438	3.612	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccc(OCc2ccccc2)cc1	245225658	BBDDYYAZHPSNEG-MGYFQLOVSA-N	548.642	3.573	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	260880221	BYTJUAHNOTYPQX-JTSKRJEESA-N	512.047	3.967	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1C(=O)Nc1cccc(C(F)(F)F)c1	408622918	ODWCFBGEMAQIAZ-UHFFFAOYSA-N	513.519	3.714	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408823829	GKOOUXKDFZCCDM-XXMKCSCWSA-N	522.623	3.603	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(Cl)cc1	408829775	KQHXFUVPNIIPQX-DDYRAIOVSA-N	536.915	3.723	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OCC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	408921236	MMWROYSAJNDKQP-QCHPHUCNSA-N	543.041	3.868	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)c(OC)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408936110	FMHFTOBWDINCOW-IZBTWGKQSA-N	543.041	3.866	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(I)c1OCC(=O)OC	409012369	JNIOLBIOVQSWMI-PXLXIMEGSA-N	665.506	3.627	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032811	JLIIEVARXLNKTF-ASZHOJRSSA-N	736.581	3.761	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OCC)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409092509	WNYDWEINXRIEDA-YJADQXIJSA-N	587.492	3.977	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409099979	SJZBABQYSCZEID-QPJBPQEWSA-N	549.693	3.908	0	40	KHAB	
COCCNC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)c2ccccc21	409130034	MZTQKQJGUKFXRV-UUYOSTAYSA-N	511.987	3.977	0	40	KHAB	
COc1c(I)cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)cc1I	409191684	KRKHZQBNWXUYEK-YHYXMXQVSA-N	543.124	3.549	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc(Br)c1OCC(=O)O	409246708	AQHDHCHQUPXHNC-VCHYOVAHSA-N	565.398	3.995	0	40	KHAB	
O=C(c1ccc(C(F)(F)F)cc1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578045	MKAGNTYHZZKTCE-LOSJGSFVSA-N	563.617	3.664	0	40	KHAB	
O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccccn2)cc1	933339	IPKBWWLRCCQWBD-UHFFFAOYSA-N	543.667	3.812	0	40	KHAB	
COc1ccc(N2C(=O)NC(=O)[C@@](Cc3ccc(C(C)C)cc3)(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1	2119390	SNOHKUOVOVOBSB-FFWRNVBBSA-N	568.674	3.912	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	2164142	ISCUGLAMRKJUCH-CVGPFBNFSA-N	543.041	3.955	0	40	KHAB	
CCCOc1ccccc1[C@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n21	2177399	HGNWDHGIMRCNPW-ZDQFFALBSA-N	522.623	3.691	0	40	KHAB	
COc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)cc(OC)c1OC	2723548	AIEYYPXTDYMMSC-UHFFFAOYSA-N	550.593	3.762	0	40	KHAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2-c2ccccc2OC)cc1	3632609	RFXZXLBZNCGVLH-UHFFFAOYSA-N	543.649	3.825	0	40	KHAB	
COC(=O)CNC(=O)CN1C(=O)N(c2cccc(Cl)c2)[C@@H](N(O)C(=O)Nc2cccc(Cl)c2)C1(C)C	4244429	NRMRHCTVBLZOIE-FQEVSTJZSA-N	538.388	3.553	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(F)cc2)cc1	6134485	UBZABORSJVAFPG-NRFANRHFSA-N	513.595	3.522	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(OC)cc2)cc1	6601058	YOGRTHOBTXCCHU-RUZDIDTESA-N	559.648	3.936	0	40	KHAB	
CN(C)c1ccc(NC(=O)[C@@H](c2csnn2)N(Cc2ccccc2F)C(=O)CN2C(=O)c3ccccc3C2=O)cc1	8695970	FCMDYJVXNHRKPI-AREMUKBSSA-N	572.622	3.748	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1sccc1C	12480486	HOGHCCRHOJYQDL-CLOONOSVSA-N	519.627	3.880	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)cc1	12710549	CYKZMKHRXDRFTB-XXICBBBGSA-N	505.587	3.523	0	40	KHAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1	12711434	OOZZSCIWVZUKSA-JOCHJYFZSA-N	509.632	3.692	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1	20234382	ZPTIGXYQUZAPFU-UHFFFAOYSA-N	520.611	3.635	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1Br	59882654	YTJSQDDDXKIAMQ-UHFFFAOYSA-N	538.445	3.655	0	40	KHAB	
O=C(CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	97948681	MHIOTJPBXJWGDI-UHFFFAOYSA-N	592.706	3.559	0	40	KHAB	
O=C(NC1CCCC1)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1	100285743	KPYZHROEIGUNNW-RNWIMVQKSA-N	622.773	3.783	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)cc2)cc1	100335284	DICYJGGDIJOXSN-VAVYLYDRSA-N	543.624	3.514	0	40	KHAB	
C[C@H]([C@@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	102971779	XIVGYVMRZLEKOR-WAPOTWQKSA-N	536.695	3.731	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC(=O)NC(C)C)n2CCc2ccccc2)c1	103069915	NDGUNYUYTNZVLV-UHFFFAOYSA-N	558.730	3.545	0	40	KHAB	
COc1ccc(NC(=O)COC(=O)c2cccnc2SCC(=O)Nc2ccc(OC)cc2OC)c(OC)c1	103074154	OUGWLQUGNMKNKY-UHFFFAOYSA-N	541.582	3.642	0	40	KHAB	
CCOC(=O)Cn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	103786976	AUKIKMIXLBHGJD-CWJUKMOQSA-N	603.697	3.723	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OC(C)=O)cc3)c2=O)=N1	103827706	OYYJMMGQGZIGKZ-RISWYLRJSA-N	550.633	3.521	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	105409638	SWMVQWQLLJBCEV-QARYAGPDSA-N	552.649	3.611	0	40	KHAB	
Cc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1	222568828	WQNKXCZDUDTGIO-AREMUKBSSA-N	547.677	3.552	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223494931	VSRHSZQOGVBCGB-QGZVFWFLSA-N	528.046	3.587	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	223515121	WOARUEGBCMXLJC-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	223798923	FUYBKEIQUONRTR-GOSISDBHSA-N	512.047	3.887	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223871452	AJWSTWUTEOQYKM-KRWDZBQOSA-N	514.475	3.948	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224115345	RDOVPMSYIRUUKT-KRWDZBQOSA-N	564.502	3.706	0	40	KHAB	
O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224360317	WVECBFJNQUBMET-UHFFFAOYSA-N	592.139	3.905	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2Cl)cc1C	224453979	GEQDEGVXAZVWFP-UHFFFAOYSA-N	608.138	3.587	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224865608	FAJKCBLPJDJFBA-FQEVSTJZSA-N	587.645	3.875	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224900496	CGTAZILMCUWAPS-QGZVFWFLSA-N	529.490	3.550	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224920734	FIVAGSVOUGMRFA-QHCPKHFHSA-N	524.083	3.694	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225129426	AEDKOKSYDHSROR-RUZDIDTESA-N	517.692	3.883	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225232283	GHPKRHWFEJEWDB-RBUKOAKNSA-N	509.619	3.843	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1	226005578	XBGNSZOXPJGGAP-XMMPIXPASA-N	573.465	3.650	0	40	KHAB	
COc1ccc(C(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1S(=O)(=O)NCCc1ccccc1	226046221	ITJPHJAHZQDGMA-UHFFFAOYSA-N	518.595	3.527	0	40	KHAB	
COCCO[C@H]1[C@@H](n2cnc3c(N)ncnc32)O[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@H]1O	230402187	JCXHIHKUTBGDNV-DKCKZOGPSA-N	627.698	3.724	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc4c(c3)sc(=O)n4C)Oc3cc(C)ccc32)cc1	260903938	YCDPFZLBVDUNGC-JOCHJYFZSA-N	509.609	3.812	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1	408548436	RPOMRSAQQDAJCJ-UHFFFAOYSA-N	523.778	3.625	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1OC	408584461	PZMWXYWYESIHSU-HNNXBMFYSA-N	502.976	3.894	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S(C)(=O)=O)c(OC)c1	408617992	ILXXCKWXACZTRP-UHFFFAOYSA-N	502.976	3.993	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	408626862	XXGALZVEDJGBFA-UHFFFAOYSA-N	509.628	3.904	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1cccc(Cl)c1	408681909	VWMCGIDPOSJGGH-UHFFFAOYSA-N	501.008	3.850	0	40	KHAB	
CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Br)cc4)cc3)C(=O)[C@@H]21	408691462	ZZAXBTOYWBFNSU-YWASFDNLSA-N	509.356	3.946	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409046919	LLUUVIAGSGFLLO-AMXTYKKZSA-N	631.103	3.720	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccc(F)cc2)cc1	409411394	HSNWMXMNEBJEEC-UHFFFAOYSA-N	561.657	3.843	0	40	KHAB	
COc1ncccc1C(=O)N1CCO[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCCCC2)C1	585287392	VVIOLPWQSRAIRR-SANMLTNESA-N	502.011	3.745	0	40	KHAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CC(=O)N1	643571797	JGFPGPMOPDBKOI-SYRLMZQMSA-N	757.904	3.678	0	40	KHAB	
Cc1ccc(NC(=O)CN2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)cc1F	1615124088	CUWTYMQKVXFCGC-QUFBTCJSSA-N	576.713	3.754	0	40	KHAB	
C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)cc1	1857524085	KPABJHHKKJIDGX-JOCHJYFZSA-N	515.618	3.850	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1OC	645981	JYKKTBURIYUSTG-UHFFFAOYSA-N	509.628	3.556	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1	6146073	ZURXRTUGROLHQW-UHFFFAOYSA-N	505.593	3.909	0	40	KHAB	
Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)n1	6146784	GDGCRIZIWARZQB-UHFFFAOYSA-N	511.991	3.894	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1	6601749	KOBCXKXJLVUXPW-RUZDIDTESA-N	559.648	3.936	0	40	KHAB	
Cn1c(=O)c2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc(-c3ccc(F)cc3)nc2n(C)c1=O	11758195	JNMPIMUXKWHLEZ-UHFFFAOYSA-N	519.480	3.583	0	40	KHAB	
C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)Sc1nc2ccc(Br)cc2c(=O)n1C[C@@H](C)O	13121231	AHKGIAGIUOKOKS-RRFJBIMHSA-N	502.434	3.998	0	40	KHAB	
O=c1n(C[C@@H](O)CN2CCCCC2)c(-c2ccccc2)c(-c2ccccc2)n1C[C@@H](O)CN1CCCCC1	13510027	AJSJNJQHJDWSFO-NSOVKSMOSA-N	518.702	3.677	0	40	KHAB	
COc1ccc(C(=O)Nc2ccc(I)cc2)cc1S(=O)(=O)N1CCCCC1	14291812	ZLJNQLZXBGPONC-UHFFFAOYSA-N	500.358	3.727	0	40	KHAB	
CCOc1ccc(N(CC(=O)NC[C@@H](O)c2ccccc2)S(=O)(=O)c2ccc(SC)cc2)cc1	16691624	CAVBPUXQYZOTSL-XMMPIXPASA-N	500.642	3.852	0	40	KHAB	
COc1ccc(CCNC(=O)c2nnn(-c3ccccc3)c2CSc2nc(C)cc(C)n2)cc1OC	35590713	GGOHTCZKXBTFSN-UHFFFAOYSA-N	504.616	3.956	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	59418483	KPISUFBPPXCRDO-LJJBLSSYSA-N	513.015	3.859	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C)c1	59837876	VJUWCTKDFDZCMD-UHFFFAOYSA-N	583.776	3.946	0	40	KHAB	
CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1)c1nc2cc3c(cc2s1)OCO3	60210038	BVFLYALRYPSOGZ-OALUTQOASA-N	574.725	3.812	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1	100335588	DFOCSCNELPANHU-FREGXXQWSA-N	541.652	3.938	0	40	KHAB	
Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N([C@@H](CC(C)C)C(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100864398	RZEQDWUQVYCUPE-IPTMMNAESA-N	512.653	3.717	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2C)cc1C	106715023	WJDUAVAMEMHGFM-UHFFFAOYSA-N	543.667	3.686	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)c(OC)c1	108215821	NUVRJGMPQZHVED-MRXNPFEDSA-N	568.073	3.951	0	40	KHAB	
O=C(CSC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1ccccc1I	113482576	WYVXOJMUFSZGQA-ZIAGYGMSSA-N	525.437	3.529	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1	150388164	CRBJTDFGPOICLM-SANMLTNESA-N	635.699	3.572	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	222493292	IEZYHPLLRKLMPO-LJQANCHMSA-N	500.020	3.699	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223346120	RTAOTQBBWIFVKY-IBGZPJMESA-N	550.892	3.975	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O	223401469	CXGUBILEMCVQFZ-JOCHJYFZSA-N	509.628	3.691	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	224387424	JVOOURJOYOLLON-JOCHJYFZSA-N	512.047	3.969	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224540782	ZPRXPXQZZPIWQX-RUZDIDTESA-N	529.703	3.944	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224615410	KIZZHXRZHAOBBG-QFIPXVFZSA-N	538.508	3.510	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225211600	IOZALZFGKJYCSK-HSZRJFAPSA-N	522.067	3.642	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	225372985	LWJKVWKZBOYDFM-NHCUHLMSSA-N	503.665	3.573	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225452975	NAWOQVZUSVNXMD-WOJBJXKFSA-N	523.646	3.886	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	225517222	PLVUNTCJQHMNHU-AREMUKBSSA-N	507.656	3.619	0	40	KHAB	
COc1ccc(-c2noc(CNC(=O)/C(=C/c3cccs3)NC(=O)c3ccc(OC)c(OC)c3)n2)cc1	225610841	JEIIZAQHKXKUQA-ZHZULCJRSA-N	520.567	3.911	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc4c(c3)sc(=O)n4C)Oc3ccc(C)cc32)cc1	260894864	FZXBWMHWXVLDQI-JOCHJYFZSA-N	525.608	3.512	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260953785	KEGIUOZHUFOWFA-AVRDEDQJSA-N	554.109	3.845	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	260990372	PVNQAHFJCMMHBY-PMACEKPBSA-N	521.655	3.713	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260997864	RBHXRERNJJWYII-DVECYGJZSA-N	521.655	3.713	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261009233	TWOZRYMSEWYLSX-SJORKVTESA-N	572.511	3.863	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	261047110	LKWOKOJOUWPFGR-ROUUACIJSA-N	512.047	3.886	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261049487	ZVSLLQQUTWZUKG-AVRDEDQJSA-N	554.109	3.845	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)N(Cc1ccccc1)Cc1ccccc1	408589207	DZNKLONNWIAAIY-UHFFFAOYSA-N	515.031	3.969	0	40	KHAB	
COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)S(=O)(=O)c1ccccc1	408606532	KPZANAHVQXXYKB-UHFFFAOYSA-N	530.606	3.854	0	40	KHAB	
Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)c1	408703391	QQCLQMDLFWYFRT-UHFFFAOYSA-N	507.678	3.663	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC	408823403	DFGQTMKSMXRYTH-RBXKPUFLSA-N	594.686	3.536	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Br)c3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032715	MTOSGSCPYMECFR-XFOXHJFNSA-N	710.397	3.979	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O[C@@H](C)CC)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409041084	ZBMMILLHUWXRLB-CNRROKMASA-N	608.713	3.926	0	40	KHAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1	643571458	ATFSLSQEDQDVHM-CPCREDONSA-N	688.797	3.535	0	40	KHAB	
COCC(=O)N1C[C@H](CC(C)C)N(C(=O)CSc2nc(C3CC3)nc3sc(C)c(C)c23)CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)C1	643913322	QWRCHQUMLOMPLN-GYKHTSFTSA-N	666.907	3.543	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	666169	SBBZIDLIOSRRPD-BIWBSIMWSA-N	588.638	3.862	0	40	KHAB	
COC(=O)c1ccc(CNC(=O)C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)cc1	3355170	VKPPWXCUUVDPQO-JOCHJYFZSA-N	504.967	3.992	0	40	KHAB	
CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)c2C(N)=O)C1	4177762	ZTKZQJUEFHHSOY-IRXDYDNUSA-N	518.705	3.532	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1	4647687	DVCUSPOOOWYGQA-CQSZACIVSA-N	517.510	3.908	0	40	KHAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2Cl)C(=O)Cn2nnc3ccccc32)cc1	6904153	UIXDYZFCGAZXSO-QDPGVEIFSA-N	576.053	3.937	0	40	KHAB	
CC1(C)Cc2c(sc3nc(N4CCN(C(=O)c5ccco5)CC4)n(Cc4ccccc4)c(=O)c23)CO1	9184428	LOVSPJGKONEUPN-UHFFFAOYSA-N	504.612	3.913	0	40	KHAB	
CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccc(Br)cc1	9390841	UFPQROJPUPCFPL-UHFFFAOYSA-N	505.394	3.624	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1sccc1C	12480462	HOGHCCRHOJYQDL-UQBPGWFLSA-N	519.627	3.880	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3ccc(Cl)cc3)n2)o1	12702326	MWHPEPGGYJZDGY-URXFXBBRSA-N	527.025	3.703	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)ccc1Cl	19855992	CSIKHAZOPWQTJY-UHFFFAOYSA-N	518.975	3.978	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(C)cc2)cc1	20028452	MVBCHUPXJQVIAD-UHFFFAOYSA-N	507.656	3.933	0	40	KHAB	
O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	32999420	BFHDEUCGTNYUHX-UHFFFAOYSA-N	502.458	3.988	0	40	KHAB	
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@H](C)C(=O)O)c(O)c3)c(OC)c2)c(OC)c1	38139692	WPXATJMWMPFBJS-QGZVFWFLSA-N	581.574	3.985	0	40	KHAB	biogenic,in-vitro
Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)cc2)c1C	195542108	YFNJOXXVYOSKSE-AZPGRJICSA-N	540.623	3.592	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	216187598	CJZAILUAMWNUIW-GOSISDBHSA-N	574.652	3.811	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222651236	GWPNYVZXTUTLIQ-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222781907	FXOPJRIHDMMIEO-OAQYLSRUSA-N	572.511	3.863	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223241715	BJUXSPLVXYIEHB-MUUNZHRXSA-N	551.709	3.936	0	40	KHAB	
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3nc(-c4ccccc4Cl)no3)s2)c1	223405816	APYQFOHAZUHFNJ-UHFFFAOYSA-N	504.981	3.623	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H](C(=O)NCCCO)c2ccccc2)cc1	223522108	JAVHELAPBLLAPF-HKBQPEDESA-N	593.746	3.681	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223947969	XBHQBMMLPVFYGN-MRXNPFEDSA-N	544.899	3.812	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223951887	CFVHCTJGFJIFIM-GOSISDBHSA-N	543.517	3.776	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	223989491	NJYVYBXTAKTFGS-AWEZNQCLSA-N	550.892	3.975	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224349713	KQMPXJMHUDIGQF-AREMUKBSSA-N	555.672	3.767	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccc(F)cc2)cc1	224375678	BJVYNFQVRPZROR-UHFFFAOYSA-N	619.737	3.790	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2	224749283	DESRVVIPWDWYHH-QFIPXVFZSA-N	557.713	3.789	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)[C@@H](Cc1ccccc1)C(=O)NC(C)C	224782260	CQDGTMAEMKWCLB-MHZLTWQESA-N	579.719	3.697	0	40	KHAB	
Cn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(Br)cc4)CC3)ccc21	225051207	XASKZZFARSLFRM-UHFFFAOYSA-N	524.462	3.543	0	40	KHAB	
CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)ccc21	225866099	ANKLRICGJLYFBR-AREMUKBSSA-N	546.649	3.790	0	40	KHAB	
O=C(O)c1cccc(Br)c1OCC(=O)N(CCCN1CCOCC1)Cc1cccc(Cl)c1	257320053	VVDODZJKHOBBQW-UHFFFAOYSA-N	525.827	3.931	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	260981943	ODXYQWFTXCRKCF-GCJKJVERSA-N	538.508	3.937	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1	408584501	QOSBNJKZABAFNZ-IBGZPJMESA-N	504.605	3.700	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1cc(Cl)ccc1Cl	408615093	LSEHKTVOLBUMGR-UHFFFAOYSA-N	507.399	3.723	0	40	KHAB	
O=C(COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1ccc(Br)cc1	408675667	BKXSCSTWNAYULF-TXFWVUOCSA-N	545.389	3.823	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408755032	XVWHRSAZCUWTJX-OLROSQPISA-N	563.857	3.841	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408770638	ZSXMBWVFDJTOTH-DKOMQPSQSA-N	587.492	3.977	0	40	KHAB	
COc1cc(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCCC1	409153223	LZNUKWRMUYEZNV-ZKEKZPBLSA-N	684.609	3.968	0	40	KHAB	
CCOc1ccc(NC(=O)CSC(Nc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409378264	OCUOXGJUAJMERB-UHFFFAOYSA-N	502.980	3.785	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(I)c1OCC(=O)OC	409384890	FNHYQVJNIKVDOT-RQZCQDPDSA-N	601.371	3.858	0	40	KHAB	
O=C(Cc1cccnc1)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1	643574220	JPBCEJYUYKDICG-UHFFFAOYSA-N	513.642	3.971	0	40	KHAB	
COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(S(=O)(=O)c4cccc(Cl)c4)C[C@@H]2CO3)c1	1772594707	MYYCIQXXWSJMRY-OAQYLSRUSA-N	528.030	3.722	0	40	KHAB	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@H]1[C@H]2C	2061000837	WXMARHKAXWRNDM-UFKICTKJSA-N	576.771	3.538	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C\c3cccc(OC)c3OC)c2=O)=N1	2177434	SEPDSGADSGMUGL-FVIVVMBBSA-N	522.623	3.604	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)cc1	3345695	NHNNPOSNJIDVKL-UHFFFAOYSA-N	511.604	3.705	0	40	KHAB	
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(Cl)cc1C(F)(F)F	3363724	WEHGKVGNVHRJAZ-UHFFFAOYSA-N	541.331	3.829	0	40	KHAB	
CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CC[C@@H](C)C3)[C@@H]1CCS(=O)(=O)C1	3383754	BQJKAGCDBFSVCP-UYAOXDASSA-N	559.779	3.953	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1	12703140	BJWZPJWBRXDSKA-VWLOTQADSA-N	518.574	3.672	0	40	KHAB	
O=S(=O)(c1ccn(S(=O)(=O)c2ccccc2)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	13585790	SAGFQJAZWUPZTC-UHFFFAOYSA-N	521.664	3.821	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OC)ccc4ccccc34)c(=O)n2[C@H]1c1ccccc1OC	16682389	JVGRMTTZKXYBPU-MKWGYRPRSA-N	514.603	3.969	0	40	KHAB	
Cc1cccc(C)c1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(C)C)N[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	20763385	MPQDZIAUPAVXAD-GTEDWBNGSA-N	504.590	3.993	0	40	KHAB	biogenic
COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)C(C)C)CC1	32127088	BBFHCRVZMCJARY-UHFFFAOYSA-N	519.465	3.889	0	40	KHAB	
COc1cc2c(cc1OC)C(C[C@H]1CN(S(=O)(=O)c3ccc(Cl)cc3)CC[C@H]1CC(=O)O)=NCC2	49590432	QPYASIOFFHVGLS-WMZOPIPTSA-N	521.035	3.894	0	40	KHAB	biogenic,in-vitro
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Br)cc3)S(C)(=O)=O)cc2)c1	59887312	LWPXKOFUBGVYDR-UHFFFAOYSA-N	598.497	3.672	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	105511995	SEYBLRWHDQGEGQ-WLJFKGHSSA-N	604.466	3.816	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC)cc1OC	163643636	KPLLDIMEAPTACW-WNOXZJQASA-N	774.371	3.950	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222518692	WUVZNHPEDLIPNI-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
COC(=O)c1cn(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc12	222590326	WUCAPCRKQKIHKB-UHFFFAOYSA-N	524.526	3.874	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	222669460	JGPDRFHJNYWFLQ-NRFANRHFSA-N	517.692	3.964	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	222869040	IQIFRFZDHNCPIQ-JOCHJYFZSA-N	524.083	3.755	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222939269	QJXJBBHMJDRSGD-LJQANCHMSA-N	543.617	3.567	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223055678	GEMOFNWCQDTUCH-QZTJIDSGSA-N	522.067	3.641	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223137310	UUYWEWZVHSHXNI-JOCHJYFZSA-N	517.692	3.883	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223255721	GBIFWIMSZJLBDP-QHCPKHFHSA-N	545.702	3.644	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H](c1ccccc1)c1ccccc1C	223273125	QTWZJXBFGNZZLQ-NDEPHWFRSA-N	508.640	3.863	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223510589	AWLBADXIDOZIEF-FQEVSTJZSA-N	521.655	3.714	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223710059	UMFIPOBJNVQYAU-HXUWFJFHSA-N	572.083	3.860	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223925634	NZPZOPDZYSVDSG-MRXNPFEDSA-N	544.899	3.667	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCOc2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	224070228	DLLZIMYAZNKABI-UHFFFAOYSA-N	558.653	3.728	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224116641	SVEMLEWWIXPDLV-VWLOTQADSA-N	613.733	3.860	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224580636	BSIWYGYKVHDAQW-HSZRJFAPSA-N	566.120	3.989	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	224587558	DYNZPMHRCSCDIV-HSZRJFAPSA-N	524.083	3.838	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	224712165	ONPMPJVMDVNLPC-IBGZPJMESA-N	550.519	4.000	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224716254	KMAZIZVDPPSUTR-QFIPXVFZSA-N	554.109	3.703	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225549814	ZYHAWFYHXMFMMA-OFNKIYASSA-N	513.660	3.642	0	40	KHAB	
COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1S(=O)(=O)N1CCCCC1	225550979	FWWJQIBEEDESON-GOSISDBHSA-N	556.106	3.563	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)CC2)c1	225924625	MFTZLIWTJDKUDR-MHZLTWQESA-N	547.677	3.815	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1	226004793	RJCJUHCUIZYWBI-QHCPKHFHSA-N	559.438	3.607	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	226018549	OBMGXWPISUIVSU-HSZRJFAPSA-N	532.977	3.637	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)Cc2ccccc2)cc1	226075542	RDMVSRIFQJUVGS-UHFFFAOYSA-N	532.622	3.974	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260911818	QRGCNTNVEYCPOE-OAQYLSRUSA-N	531.719	3.948	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1	408602080	CEYNEVYNRCBSRQ-UHFFFAOYSA-N	516.019	3.940	0	40	KHAB	
Cc1ccc(C(=O)COC(=O)[C@@H](CC(N)=O)N2C(=O)[C@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1	408648126	CHAFEBYJJXVEIR-NPEVZCNUSA-N	591.447	3.558	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3Br)c(=O)n2[C@@H]1c1ccccc1OCC	408737351	CHOGDMBWJRPPCV-RWTNITNYSA-N	587.492	3.977	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC(=O)O)c(Br)c4)c(=O)n32)cc1OCC	408943012	XTIWLFBDHQMYAU-WNOXZJQASA-N	696.370	3.804	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	409022894	VNQBKEAUJOPCCG-YOKXWHKFSA-N	696.370	3.804	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(I)c1OC	409031882	BEPXYQBLOPCEKG-FGGAIWKESA-N	604.466	3.810	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc(I)c1O	409106082	QHNVVGREFZXVOS-WLGHQHAYSA-N	647.535	3.821	0	40	KHAB	
CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)cc1	409117634	POWWAJMAZISNLB-AWEZNQCLSA-N	502.374	3.792	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	409153146	KVQKCVJVMOCQAM-SFKHYTNKSA-N	640.158	3.860	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)N(CC)CC)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409158978	PRRBHKIZDIMQPA-SWKPMTJKSA-N	698.842	3.902	0	40	KHAB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1OC	409167675	JPLLXYOTVCIKMV-DJKKODMXSA-N	549.399	3.993	0	40	KHAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3c(F)cccc3F)cc2)cc1OC	409193919	HWAHREDMZJPVNF-UHFFFAOYSA-N	506.527	3.521	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc(I)c1OC	409273767	SHYQRENQSBWKBF-GZTJUZNOSA-N	544.411	3.993	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OCC	409354024	WUCJGTYZGCINIP-NDENLUEZSA-N	502.520	3.841	0	40	KHAB	
O=S1(=O)C[C@@H](O)[C@@H](N(CCNS(=O)(=O)c2ccc(C3CCCCC3)cc2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)C1	575424920	WAAJIOGOUXOURN-XZWHSSHBSA-N	638.874	3.909	0	40	KHAB	
CCOc1cc(CN(C)C[C@@H](O)Cn2c(C(F)(F)F)nc3ccccc32)ccc1OCCN1CCOCC1	585274725	ZPLAUYRZBNPIRY-OAQYLSRUSA-N	536.595	3.658	0	40	KHAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)cc1OCCCn1ccnc1C	585282175	YQAFAXZWKDKNET-SVBPBHIXSA-N	516.038	3.699	0	40	KHAB	
Cc1nccn1CCC(=O)N1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N(C)Cc2ccccc2)C1	585287142	UQCMBAXUMJAYAB-NDEPHWFRSA-N	525.049	3.960	0	40	KHAB	
Cc1cc(N(C)C)nc([C@@H]2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)C2)n1	643558452	LXLMEWGHDFQTKB-AREMUKBSSA-N	562.759	3.561	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)S(=O)(=O)c1ccc(Br)cc1)OCO3	919134	FXXOGXNRDUIOGQ-UHFFFAOYSA-N	528.384	3.805	0	40	KHAB	
COc1ccc(/C=C2\SC(=O)N(CCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1OC	1236510	KKJMJXIZJWNWMG-QNGOZBTKSA-N	522.583	3.567	0	40	KHAB	
O=C(N[C@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccccc1Cl	2137316	WJOWJRIBZLYVDQ-XEKQOVJPSA-N	534.296	3.922	0	40	KHAB	biogenic
CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1C	2643071	UPLWSWAJAJJGQM-LJQANCHMSA-N	538.622	3.983	0	40	KHAB	
CCOc1ccccc1N1CCN(C(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)CC1	3230399	XNDLUZOKLVXBRB-MHZLTWQESA-N	519.667	3.858	0	40	KHAB	
O=C(Nc1nc2ccccc2s1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2c(c1)OCCO2	3313097	QJMWFEWLVFNWOB-FQEVSTJZSA-N	507.593	3.822	0	40	KHAB	
COc1cc([C@H]2c3cc4c(c(OC(=O)c5ccccn5)c3C[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	5699585	KUULVHUCUZTVRN-MPMWTEJESA-N	519.506	3.533	0	40	KHAB	
O=C1NC(=O)N(c2cccc3ccccc23)C(=O)[C@@H]1[C@@H](c1ccncc1)c1c(O)[nH]c(=O)n(-c2cccc3ccccc23)c1=O	8445704	ZNECYILYZBUXQR-KAYWLYCHSA-N	597.587	3.964	0	40	KHAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@@H]4CC(=O)OC45CCCCC5)cc3)cc2)nc(OC)n1	8695393	LJMIXCNHGIBFBU-QFIPXVFZSA-N	609.661	3.751	0	40	KHAB	
COc1cc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(C(C)C)cc3)c2=O)cc(OC)c1OC	9616137	XZTKXPPHNMEJNR-UHFFFAOYSA-N	503.555	3.940	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)c(OC)c1	13031936	YZRBFFMCFOWADP-SANMLTNESA-N	518.618	3.866	0	40	KHAB	
COc1cc(Cl)c(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	13146450	CGFJSOVFAWCTHK-UHFFFAOYSA-N	508.040	3.921	0	40	KHAB	
CCC(=O)Nc1cc(NC(=O)CSc2nnc(-c3ccc(NS(=O)(=O)CC)cc3)o2)ccc1C	13496144	WDRVNWGPQQDCQO-UHFFFAOYSA-N	503.606	3.886	0	40	KHAB	
Cc1c(C(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)c2ccccc2n1C	33026606	KLASYSXBLPPSPH-UHFFFAOYSA-N	501.609	3.696	0	40	KHAB	
COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1OC	71418213	ZHRUQGSDRAEIQM-GOSISDBHSA-N	546.667	3.719	0	40	KHAB	biogenic,in-vitro
CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@]23C=C[C@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5	96316360	RQZDWSUDRWEDPG-PNCJZBEVSA-N	671.835	3.737	0	40	KHAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(S(=O)(=O)Nc4ccc(C)cc4C)c3)CC2)cc1	100080337	GDRVBEYSEZSXHZ-UHFFFAOYSA-N	541.695	3.868	0	40	KHAB	
CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	100936374	FRTLUKMXPFRRIC-NVXWUHKLSA-N	521.165	3.509	0	40	KHAB	
COc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccc(C)cc4)cc3n(CC(=O)N3CCN(c4ccccc4)CC3)c2=O)cc1	101432548	JINNXKZIBQBVHS-UHFFFAOYSA-N	617.706	3.748	0	40	KHAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1	102932183	STNMIJIZEFAHKI-WUKNDPDISA-N	530.606	3.985	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1Cl	105511706	GGVYXBCPQFAOGE-ZMUHTPIZSA-N	610.857	3.771	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccc(CN2CCCC2)cc1	139857201	XXIUQWHSXJJIOO-UHFFFAOYSA-N	539.629	3.704	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc3)cc2)cc1OC	216435468	MIFBRXBEDWTHFB-UHFFFAOYSA-N	582.660	3.977	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	222449316	NLZSLGNSZWQOJP-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)CC2)cc1	222576429	UDJHCKSREXCXJZ-LJAQVGFWSA-N	577.703	3.639	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222580973	QDVWMTCOJQLDOM-LADGPHEKSA-N	501.693	3.834	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1	223524319	JOWODZMUNNLVSL-JOCHJYFZSA-N	523.655	3.834	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223687900	KXZUSGTUPYWOBN-QHCPKHFHSA-N	531.675	3.604	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O	223767498	BAYMEXMJAXOPFC-MHZLTWQESA-N	527.621	3.848	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224071155	JFSKMULKUGRDOE-HSZRJFAPSA-N	597.734	3.894	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	224074797	LIDGQGSEFVSOQR-QHCPKHFHSA-N	537.682	3.628	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C	224209562	UCUHAONBXRUXDC-RUZDIDTESA-N	547.677	3.694	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224430268	WCQXOTYTKICWET-HXUWFJFHSA-N	540.469	3.862	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224550090	VWRUEMOCALZPKN-VWLOTQADSA-N	517.692	3.821	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1OC	225456788	PDXCEOWYYGFPLF-QFIPXVFZSA-N	553.681	3.841	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225642574	JKXYMWKIEPGYMU-AWEZNQCLSA-N	536.428	3.980	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260821669	YKKHZZNJZQMMTQ-OAQYLSRUSA-N	515.676	3.636	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	260847015	CMYVTOWSZZFJTL-HHHXNRCGSA-N	585.698	3.774	0	40	KHAB	
CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408675178	AIBPMWWUZQDAFS-OHUKFJGISA-N	511.800	3.640	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)cc1OC	408693088	GKKPYEAEIDLBIM-UHFFFAOYSA-N	567.664	3.722	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	408703523	RWACFEJXWQKHEA-UHFFFAOYSA-N	519.689	3.987	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	408825482	CQGKMYQNJHJWRE-CVGPFBNFSA-N	513.015	3.859	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	408840649	HOJYCHMDIQMZFJ-GLISRPLSSA-N	612.582	3.966	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC(=O)O)c(Br)c4)c(=O)n32)cc1OCC	408936742	PRZAHBLDYBHRLN-YVLHRROSSA-N	651.919	3.695	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(C)c4ccccc34)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408941077	JQGSRUULXDZGGX-MFUBYVTQSA-N	522.026	3.870	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC	409016916	BLJQAZJTICBYNV-YBFXNURJSA-N	515.950	3.520	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1OC	409100497	SYIDEFJVKKPURF-XOYGFPHKSA-N	556.482	3.580	0	40	KHAB	
CN(C(=O)OC(C)(C)C)[C@H]1CC2(CCN(Cc3ccc(OCc4nccn4C)cc3)CC2)OC[C@]1(C)O	585271124	RHVHLTUACGQGGD-HOFKKMOUSA-N	514.667	3.741	0	40	KHAB	
CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCc2cc(C)nc([C@@H]3CCCN(S(C)(=O)=O)C3)n2)Cc2ccccc21	643561473	NQACSJJESOLVGZ-MUUNZHRXSA-N	612.841	3.600	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCc3ccc(F)cc3)c3ccc(F)c(Cl)c3)n2)cc1	887781	GMJGRYIPEDGOFX-UHFFFAOYSA-N	510.932	3.930	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1	1335091	VYXGEMDXKINUCZ-UHFFFAOYSA-N	511.069	3.815	0	40	KHAB	
CCOc1ccc(NC(=O)c2c(C(=O)Nc3ccc(C(=O)OC)cc3)sc3nc(C)cc(=O)n23)cc1	1906972	DQXGYRNIKOVHNS-UHFFFAOYSA-N	506.540	3.754	0	40	KHAB	
Cc1ccc(C)c(-n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c1	2618012	LCCCGCIIXUHQSK-SJLPKXTDSA-N	545.752	3.926	0	40	KHAB	
O=C(CSc1nc2ccccc2c(=O)n1NC(=O)CCc1c[nH]c2ccccc12)NCc1ccco1	2971538	FNLMSSPMYRPRCT-UHFFFAOYSA-N	501.568	3.582	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1	6134397	CPVPNDJBTGWQDP-QFIPXVFZSA-N	522.606	3.995	0	40	KHAB	
CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12	12140862	YZOUYFLZEQTDEI-UHFFFAOYSA-N	504.678	3.934	0	40	KHAB	
COC(=O)c1c(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)sc2c1CCCC2	13572373	CYTRJZFTWDCKBY-LSDHHAIUSA-N	517.698	3.651	0	40	KHAB	
CCc1ccccc1N(CC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC)S(=O)(=O)c1ccc(C)cc1	19856673	ILOCQMPLFKUSGM-UHFFFAOYSA-N	524.595	3.965	0	40	KHAB	
Cc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2cc1C	22870121	GMWACFAWCDEPMB-NDEPHWFRSA-N	541.656	3.882	0	40	KHAB	
COc1cc(OC)cc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1	38145940	WMWGWFGHQOVTMM-RLWLMLJZSA-N	537.638	3.565	0	40	KHAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccccc1C(=O)c1ccccc1	38146213	ZIOBIMXRJTUPLD-UHFFFAOYSA-N	542.455	3.625	0	40	KHAB	aggregator
Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)c1	59851826	BNFYZLJFDFFLLI-UHFFFAOYSA-N	557.694	3.584	0	40	KHAB	
CCN(Cc1ccccc1)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1	67338317	BWAYFEBBAPDWHV-UHFFFAOYSA-N	509.676	3.693	0	40	KHAB	
O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2	70706170	IWQPULVMROQYLD-SHJMPOBASA-N	554.990	3.713	0	40	KHAB	biogenic
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(N)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	97958901	GIOBGHIXIWNVOL-AURWXAICSA-N	671.772	3.996	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2ccc4c(c2)OCO4)CC3)cc1	97979711	QJOWPKYVSNNAEI-QGOAFFKASA-N	557.584	3.893	0	40	KHAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2cc(OC)ccc21	101181084	UIWBZYVOYMZROO-RQZHXJHFSA-N	547.699	3.928	0	40	KHAB	
COCCNC(=O)C1=C(Nc2ccc(C)cc2C)S[C@H](C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)C1=N	101488325	MNCXKQLDVKUYHH-SANMLTNESA-N	599.779	3.946	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	102934359	NXWIRIIAIOQQCQ-MUPHDSPYSA-N	578.428	3.783	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)C)c2ccccc2OC)cc1	144141557	YMANDMBOKHCTJY-UHFFFAOYSA-N	511.600	3.676	0	40	KHAB	
O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N(C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Br)cn1	150435032	XQYCJBZNDKWZJP-UHFFFAOYSA-N	647.573	3.900	0	40	KHAB	
C[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222866832	HIGBEWXUAZKWHR-FQRUVTKNSA-N	587.645	3.857	0	40	KHAB	
O=C(NCc1ccc2c(c1)OCO2)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223007913	HXYXHOVKLKAJPQ-JGCGQSQUSA-N	671.772	3.772	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl	223030864	YZUMPCQDQOPVTM-MHZLTWQESA-N	536.072	3.807	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223038548	BAVICHYVHQHNJN-VWLOTQADSA-N	553.681	3.761	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223068369	SFDYBJKPASEFOI-XMMPIXPASA-N	523.655	3.752	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	223199891	YADRIWLENPHFRP-RUZDIDTESA-N	511.619	3.883	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223422238	IGXDZLQDNCOYQL-NRFANRHFSA-N	521.655	3.631	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223436313	IRYXJUGPPCIMMN-RUZDIDTESA-N	547.599	3.646	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223658263	MYHFHOKBKWEFHX-QHCPKHFHSA-N	561.701	3.692	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	223897377	SOZJDAODOUALDR-FQEVSTJZSA-N	533.666	3.857	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223914594	UMPNGGWYROHVQE-KRWDZBQOSA-N	514.475	3.948	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)CN(c3ccccc3OC)S(=O)(=O)c3ccc(OC)cc3)ccc21	225087740	ZOWJVEYOAQYXGC-UHFFFAOYSA-N	527.624	3.934	0	40	KHAB	
COc1cc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)c(OC)cc1Cl	225169787	YXPMRRDRUMSLMR-UHFFFAOYSA-N	514.025	3.719	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225199496	QTMAUJFYIRGYSC-DEOSSOPVSA-N	563.692	3.865	0	40	KHAB	
CCS(=O)(=O)N1CCC(C(=O)N2CCS/C2=C/c2csc(Nc3ccc(OC)cc3)n2)CC1	225249479	WCOJQOKMMLZBHA-XSFVSMFZSA-N	508.691	3.831	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	225384446	SWCGVQKKBBFATK-RUZDIDTESA-N	517.692	3.883	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225569141	MNHCTXMHEGUUMG-MHZLTWQESA-N	551.709	3.936	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225593151	MCFAFXVUVCXHKS-MHZLTWQESA-N	551.709	3.936	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260821975	WYXPXKNSAJMFPY-LJQANCHMSA-N	627.545	3.932	0	40	KHAB	
Cc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260873159	BFVPRSYJRDJDSG-HXUWFJFHSA-N	531.675	3.602	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	261029970	WZFWHIPOBWJHMC-HXUWFJFHSA-N	533.666	3.857	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261046946	ZKCBAJPTKCUHHQ-YKSBVNFPSA-N	561.701	3.692	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(I)c1OCc1ccc(I)cc1	408549468	UBJNHBLYCUTQBX-RQZCQDPDSA-N	662.218	3.939	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	408919543	ATQNLHXQJCMVNW-KLKBWYFJSA-N	596.727	3.859	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)C)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034049	GKUCAJNOBFGNPB-FOOGSPQISA-N	594.686	3.536	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409081066	GCQSCVDMGOGDMZ-JGTYQCAFSA-N	587.492	3.977	0	40	KHAB	
CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409106563	OBEOAKMWDWXLNQ-LBKCIFGTSA-N	505.640	3.511	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)cc1Cl	409330409	AFAJEPYWEYYVCN-UHFFFAOYSA-N	528.030	3.955	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccc(SC)cc2)CC1	409412565	XQLAFLMYNGRTTI-UHFFFAOYSA-N	520.673	3.804	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1CCCCCCN1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	1615055518	OFDNBYILCPGTIM-ZLTKHGAASA-N	776.894	3.873	0	40	KHAB	
COc1ccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)N4CCN(c5ccccc5C)CC4)cc3)CC2=O)cc1	2065174047	VUXGUEYOOFPOEV-QHCPKHFHSA-N	512.610	3.958	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(NC(=O)c3ccc(OC)cc3)C2=S)cc1	720825	KDNLAPHWHADQEB-QHCPKHFHSA-N	564.595	3.687	0	40	KHAB	
Cn1cccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	922726	JAUXMTGWAKJGGJ-MHZLTWQESA-N	514.586	3.722	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccccc1Cl	1901752	WSQHEIVZEQYITL-JAORQVBISA-N	521.397	3.871	0	40	KHAB	
CCCn1nc(C(=O)OCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)c2ccccc2c1=O	2642472	DHOZQYCCRWWMPO-UHFFFAOYSA-N	514.538	3.863	0	40	KHAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2-c2ccccc2OC)cc1OC	3632593	ONUAQYTWCNUQBG-UHFFFAOYSA-N	559.648	3.905	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C(C)C)cc2)cc1	6190819	PMGMQWMFGLCQOY-URXFXBBRSA-N	551.669	3.640	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1	6601035	MSJQRVPBXMDWJM-HXUWFJFHSA-N	513.595	3.665	0	40	KHAB	
Cc1cccc(C(=O)Oc2ccc([C@H]3c4c(n(C)c(=O)n(C)c4=O)N=C4c5ccccc5C(=O)[C@H]43)cc2)c1	8837484	SYDLZDUBIDAHPS-PKTZIBPZSA-N	505.530	3.690	0	40	KHAB	
Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)NC[C@H]3CCCO3)n2n1	9472121	MKRVMTSONVRKRF-GOSISDBHSA-N	501.616	3.566	0	40	KHAB	
COc1ccc(CN2CCN([C@@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C3CCCC3)CC2)cc1	19826280	MHPOLXREIBTGPO-MHZLTWQESA-N	513.646	3.854	0	40	KHAB	
CCOc1cccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1	30862678	VBDQSOHHXZRZFC-UHFFFAOYSA-N	500.548	3.507	0	40	KHAB	
O=C(O)c1ccc(COc2c(I)cc(CO)cc2I)cc1	34772804	MKZFMRCPKZSCJT-UHFFFAOYSA-N	510.065	3.665	0	40	KHAB	
CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCNC(=O)c2ccc(OC)cc2)cc1	46086745	YCXANMMLPDWEMR-SANMLTNESA-N	503.599	3.970	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c2)cc1	60018334	BVKBJBXZGRACCQ-UHFFFAOYSA-N	534.059	3.596	0	40	KHAB	
COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12	96113884	HCOXAWGAAMIQFQ-LJQANCHMSA-N	500.507	3.757	0	40	KHAB	biogenic
COc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335057	NHNAUHBHGHVLFT-BTYSJIOQSA-N	591.640	3.662	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccc(OC)c2OC)cc1	100626437	JAFMUIBZDIRNAZ-RNWIMVQKSA-N	573.650	3.522	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1	102826188	KUCAAJLOXCZESP-UHFFFAOYSA-N	524.002	3.861	0	40	KHAB	
O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1	102917458	UMOUSSCUJJXPOS-UHFFFAOYSA-N	543.432	3.839	0	40	KHAB	
COc1cccc(-c2nnc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2Cc2ccco2)c1	103070838	XJNDRTKCYNVODH-UHFFFAOYSA-N	567.693	3.529	0	40	KHAB	
C[C@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)N1c2ccccc2C[C@H]1C	103072729	SWAJLUKXPUSHFN-MOPGFXCFSA-N	548.690	3.745	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1	103088910	PRJOOLZNPPQMEA-UHFFFAOYSA-N	549.649	3.748	0	40	KHAB	
COc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N(C)CC(=O)Nc4ccccc4Cl)nnc23)cc1	103129475	BZZNNMAIQJQMIJ-UHFFFAOYSA-N	563.039	3.885	0	40	KHAB	
COc1cc(Br)c(OCC(=O)N/N=C/c2ccc(I)o2)c(Br)c1	105683409	OJIGDWYFHYKCCO-NGYBGAFCSA-N	557.964	3.947	0	40	KHAB	
COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(OC)ccc2N(C(=O)[C@H]2CCCO2)C1(C)C	164629912	CQPDYUFDWRLJGD-QGZVFWFLSA-N	677.775	3.791	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)Oc3ccccc32)cc1	215915231	JHPMHRSNXOODTF-AREMUKBSSA-N	593.687	3.798	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222545478	CLXLWHDPEGCLQH-NRFANRHFSA-N	520.051	3.597	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	222608279	ISJOYWVGMCHNLT-RUZDIDTESA-N	572.525	3.910	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1	223164978	IWBUWWDLAQTYDI-MFMCTBQISA-N	595.737	3.992	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	223168608	IFZVFDFGVSFUNO-LJQANCHMSA-N	500.448	3.621	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223217261	ODNFTXAZNYCKDG-QFIPXVFZSA-N	508.084	3.991	0	40	KHAB	
CNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223310383	NHXCUAWLJUBRHH-MUUNZHRXSA-N	519.667	3.920	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223422778	NXROBPLVPVTFJX-HHHXNRCGSA-N	539.673	3.985	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223689399	ULSHQDNQFFPYFE-DEOSSOPVSA-N	501.693	3.834	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	224363963	GJTZWVBAULELJH-UHFFFAOYSA-N	615.774	3.959	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224656717	WMFXVDWPMBLGLP-KRWDZBQOSA-N	510.031	3.721	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)S(=O)(=O)N(C)C)c1	224692260	FPGMKBAVNJHSJJ-NRFANRHFSA-N	532.682	3.531	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1	224835491	LUJPCYCTYVOWMK-MHZLTWQESA-N	579.719	3.697	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225368060	QZQOFGHZPAIVDS-HHHXNRCGSA-N	541.714	3.954	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225373370	GZYFRAKCRVNVLO-JOCHJYFZSA-N	524.083	3.757	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(OC2CCN(C)CC2)cc1	225848069	JDZJIOVLTMLFLC-UHFFFAOYSA-N	515.676	3.914	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1Cl	260740169	LQQNZOPBAHDHGT-KDYSTLNUSA-N	584.094	3.860	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260984910	OROOLHFOHAOAAB-XXBNENTESA-N	566.120	3.989	0	40	KHAB	
CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)cc1	408637706	NLOZUGWNDBDEQF-IBGZPJMESA-N	521.547	3.923	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1C	408674553	AIYAGVJFTOIWEI-UHFFFAOYSA-N	544.582	3.626	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc2)cc1	408694453	HMIXNXXAUFFGLG-UHFFFAOYSA-N	519.670	3.897	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OC)c4O)c(=O)n32)c1	408786899	PBWQBGXEIFLCPF-ZDQFFALBSA-N	527.602	3.597	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(O)c(OCC)c4)c(=O)n32)cc1OCC	408932937	FUMRJPJNFPUZFQ-TYBHGIAWSA-N	603.491	3.682	0	40	KHAB	
CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)Nc5ccc(Br)cc54)c(=O)n32)cc1	409110367	VIJBZOPJOVSAKY-JBCNATCCSA-N	584.517	3.994	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409169050	OKXWIWCFCGMOSS-NAIWQIQESA-N	684.609	3.969	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCCC1	409170330	VILJBRVLIBKTNA-KOBOZNMDSA-N	619.740	3.595	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCCC1	409170333	VILJBRVLIBKTNA-OGEXXFCLSA-N	619.740	3.595	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(C)cc1)[C@@H](OC(=O)c1ccc(C)cc1)C(=O)O	409387015	NBMMYODJIFLFIB-XZOQPEGZSA-N	519.506	3.564	0	40	KHAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)CN3CCCCC3)C2)cc(C)c1Cl	585285206	CTDDOWOHIMQWQJ-MUUNZHRXSA-N	520.114	3.804	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C1CCN(Cc3ccccc3)CC1)CC2	643581723	UWBCJNWKMULHBR-NDEPHWFRSA-N	526.766	3.971	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(OCC)cc1	2076269	ZDXSRHCBFFPPMZ-GSOQPGDSSA-N	526.998	3.579	0	40	KHAB	
C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)c1ccc(Br)s1	3358491	VJXVRCZOIALCPC-QMMMGPOBSA-N	501.207	3.910	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccc(OC)cc1OC)n2CC	6095255	HAAPLOKAVPDAPT-UHFFFAOYSA-N	506.650	3.835	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C[C@H]2CCCO2)nc1C	6599612	AFERHQOXQMEUSA-MRXNPFEDSA-N	503.606	3.502	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c(OC)c1	6924544	FUTPTULVIGXBQH-HSZRJFAPSA-N	555.632	3.818	0	40	KHAB	
O=C(NCc1ccc(F)cc1)[C@@H](c1ccccc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	8772923	XFBHYCPLYBMPEN-WNCULLNHSA-N	501.562	3.636	0	40	KHAB	
COc1ccc(OC[C@@H](C)NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1	9694787	UCZFYOBACBFGET-LJQANCHMSA-N	515.607	3.845	0	40	KHAB	
COc1ccc(C(=O)Nc2nc3ccc(SC(F)F)cc3s2)cc1S(=O)(=O)N1CCOCC1	12578039	IWSNQMMDVRDQES-UHFFFAOYSA-N	515.585	3.893	0	40	KHAB	
Cc1cccc2c(=O)n(CCCC(=O)Nc3nc(-c4ccc(N(C)S(C)(=O)=O)cc4)cs3)cnc12	14158086	JXAYFIWVOVBZCA-UHFFFAOYSA-N	511.629	3.643	0	40	KHAB	
COc1ccc(N2C(=O)CS[C@@]23C(=O)N(CN2CCN(Cc4ccccc4)CC2)c2ccccc23)cc1	20038462	LOMJHNOHMKQOOZ-LJAQVGFWSA-N	514.651	3.750	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)N1CCN(C2CCCCC2)CC1)OCO3	20080846	NRRMHHZXIWIQLR-AREMUKBSSA-N	519.650	3.788	0	40	KHAB	
COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1	26116730	YSLOOHGJRQCTEI-UHFFFAOYSA-N	505.662	3.602	0	40	KHAB	
O=C(Nc1ccccc1C(=O)NCC(O)CNC(=O)c1ccccc1NC(=O)c1ccccc1)c1ccccc1	49807432	ATJMAVCVHIPISB-UHFFFAOYSA-N	536.588	3.712	0	40	KHAB	
CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)CC1	59331735	NCKZSFXHVDQPAC-UHFFFAOYSA-N	519.465	3.952	0	40	KHAB	
O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59852254	GJEKTMAIRWQCPZ-UHFFFAOYSA-N	569.749	3.631	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)S(C)(=O)=O)c1	59887718	GIICNPWPKNECRB-UHFFFAOYSA-N	547.655	3.526	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3OC)CC2)cc1C	59929845	NLCNUXIRDLKWMS-VWLOTQADSA-N	537.682	3.641	0	40	KHAB	
COc1ccc2nc(N3CCN(C(=O)[C@@H]4CCCN4S(=O)(=O)c4ccc(Cl)s4)CC3)sc2c1	97994509	XORPNJRJMHOUCN-INIZCTEOSA-N	527.093	3.522	0	40	KHAB	
O=C(c1ccc(C(=O)OCc2cccnc2)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)OCc2cccnc2)c1	100961371	LDFMFUHLCXCLCP-UHFFFAOYSA-N	540.484	3.818	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1	103863491	BGRMFNOCWCRFEM-FBRKSOCZSA-N	556.640	3.961	0	40	KHAB	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3ccncc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	103890125	XUNFTUNXEHEAOR-LVEBQJTPSA-N	519.506	3.669	0	40	KHAB	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3ccccc3C(=O)O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	104283431	IXWWPLWYUPGNIQ-QNMIOERPSA-N	562.527	3.972	0	40	KHAB	
COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)c1	111880903	QVBNXFCKNJHICD-LBPRGKRZSA-N	500.857	3.911	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(I)c3O)c(=O)n2[C@H]1c1ccccc1OC	163984038	FZRJTEUFLFRPSI-CYEGBWLXSA-N	655.308	3.880	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1	222591049	WERFETOLUFISTA-SFHVURJKSA-N	562.461	3.947	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	222605557	QFKZPPLUILSFLR-LJQANCHMSA-N	513.591	3.547	0	40	KHAB	
CCOC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OCC)C2)cc1	222609126	JCSWEGRTEFFSGI-GOSISDBHSA-N	509.024	3.884	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222821647	KZAYFJHMKGCRHF-NRFANRHFSA-N	554.507	3.556	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223223673	IGEHMVQCKQIYBJ-OAQYLSRUSA-N	528.046	3.587	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223578792	CAHZVFHQWNOSEM-AREMUKBSSA-N	619.557	3.977	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223588383	VLCYEYBNTNPJIO-QFIPXVFZSA-N	512.047	3.969	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223814107	BDZVBTABPRIBAX-XMMPIXPASA-N	519.639	3.518	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2Cl)c2ccccc2)cc1OC	223848366	JECPZNUVZKVQBB-UHFFFAOYSA-N	504.992	3.748	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223848634	BKDGDOMHEUGTKV-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCOc2ccc(C)cc2C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223856992	WTXSWHJSVABOSR-UHFFFAOYSA-N	558.653	3.728	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	224053514	QZDBIEXNNCSICE-HSZRJFAPSA-N	507.656	3.786	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224684945	KMHRECNMFSAJEG-MRXNPFEDSA-N	544.899	3.810	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	224715309	CQNBSUBIXAMHCV-IBGZPJMESA-N	538.508	3.774	0	40	KHAB	
Cc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1	224722426	WTCGZLGDJWPGHC-UHFFFAOYSA-N	528.074	3.992	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224863814	FQPHADGBMCIKFC-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224971134	QBARMPDXTKKREZ-MRXNPFEDSA-N	547.480	3.689	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225165449	KBXDEFXFKTZDQL-KRWDZBQOSA-N	525.593	3.736	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225511604	QGTPMICEUUWDSD-XUZZJYLKSA-N	545.702	3.992	0	40	KHAB	
C[C@H]1CCCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCc3cccnc3)n2)C1	225940510	STIKPFQNJOWUBN-NRFANRHFSA-N	502.692	3.921	0	40	KHAB	
CCOC(=O)C1=CC2[C@@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@@H]3C1[C@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]21	245231439	CNHKOPBFZVYGQI-CKXOTEMFSA-N	722.273	3.556	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260750987	AWQZQWQCRNMRMI-HXUWFJFHSA-N	533.666	3.857	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	260972059	MSVVSAWHUFBVPG-OALUTQOASA-N	538.508	3.856	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	261030578	XCVHRHZFIFTQEW-GOSISDBHSA-N	538.508	3.856	0	40	KHAB	
O=C(NC[C@H]1CCCO1)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Br)ccc21	408572799	ABKRXDGCMLLPQM-QGZVFWFLSA-N	519.783	3.675	0	40	KHAB	
CCOc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccc(SC)cc2)cc1	408622232	VDYNYHZKJQRFAM-UHFFFAOYSA-N	511.625	3.988	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1	408639637	GJQOLHZUDFTTQB-FJSPMQPASA-N	521.367	3.719	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n2[C@@H]1c1ccc(C)cc1	408824566	IGXYKXVITRRGTN-ZNQKWNQWSA-N	543.439	3.583	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(Br)c1OCC(=O)OC	409196312	VUMZPQHPVRQEJN-PXNMLYILSA-N	530.393	3.635	0	40	KHAB	
CCCN1C(=O)N/C(=C/c2cc(OC)c(OCC(=O)Nc3ccc(F)cc3)cc2Br)C1=O	409220925	HUTVZEZXUGKNBD-RQZCQDPDSA-N	506.328	3.917	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)cc1	409260623	SXSBSNUOANQCDV-UHFFFAOYSA-N	575.709	3.877	0	40	KHAB	
CCc1nccn1CCCOc1cccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)c1	585273209	BBNPLHARQXDDEA-SSEXGKCCSA-N	520.674	3.697	0	40	KHAB	
CO[C@@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCCN3C(=O)CN(C)C3=O)cc2)CC1	585281368	YZSSMMDRPYWLOW-NDEPHWFRSA-N	513.610	3.939	0	40	KHAB	
CC(=O)N1CCCN(c2ncccn2)CCN(C(=O)c2ccccc2Cn2ccnc2)Cc2ccccc21	643554210	COMRJJNLFDHMGQ-UHFFFAOYSA-N	509.614	3.627	0	40	KHAB	
CCOc1ccccc1CN1CCCN(C(C)=O)c2ccccc2CN(CC(=O)N2CCC(C(=O)OC)CC2)CC1	643554771	AGWITKRPDOCLJC-UHFFFAOYSA-N	564.727	3.558	0	40	KHAB	
CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)Cc2ccc(Cl)cc2)CCCCOC[C@@H](O)[C@H]1O	643586361	WLPUMFFYNLITKF-AZUODYCOSA-N	593.136	3.955	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(=O)(=O)N(C)C)cc2)o1	901832	ROSGTPTYAPXWOU-MUUNZHRXSA-N	578.695	3.806	0	40	KHAB	
COc1cc([C@@H]2C(C(N)=O)=C(C)N=C3N=CNN32)cc(Br)c1OCc1ccccc1Cl	960108	GBNPBXKSMYYIMQ-GOSISDBHSA-N	504.772	3.709	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O)Nc1ccc(O)cc1	2078543	ZVBCJZPPCFDOID-QQNJPBSNSA-N	503.352	3.730	0	40	KHAB	
COc1ccccc1-c1nnc(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)n1-c1ccc(Cl)cc1	2639405	AOSGOZNZXLZISV-UHFFFAOYSA-N	555.060	3.670	0	40	KHAB	
CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2	3324757	RONLOANOGZCZHV-UHFFFAOYSA-N	524.595	3.853	0	40	KHAB	
COc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)CSc3nncn3C)cc2s1	3668840	NBBJSSGGKWDHLE-UHFFFAOYSA-N	500.631	3.895	0	40	KHAB	
CCOc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(Cc5cc(OC)ccc5OC)CC4)cc3C2=O)cc1	13026697	PWLQORIPQBZEQB-UHFFFAOYSA-N	529.593	3.861	0	40	KHAB	
CCOC(=O)C1=C(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)Nc2ccccc2N=C1C	18089898	TZHOZRFEMGGVER-UHFFFAOYSA-N	517.007	3.847	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(Cc4ccccc4)CC3)cc2c1	19941370	NXQGUJRNOSXVGT-NDEPHWFRSA-N	523.616	3.918	0	40	KHAB	
CC[C@H](c1nnnn1Cc1ccccc1)N(CCCN1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O	20109420	YOEDIVGFTIIGES-HHHXNRCGSA-N	529.689	3.855	0	40	KHAB	
Cc1cccc2cc(CN(CCN3CCOCC3)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c12	22928429	WIVUIUZXYLXLIB-MUUNZHRXSA-N	529.689	3.597	0	40	KHAB	
CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)[C@H](c3nnnn3CCN3CCOCC3)C(C)C)cc2c1	59785288	TUIDALUTYBXXBJ-NDEPHWFRSA-N	547.679	3.948	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)Cc2ccc(Cl)c(Cl)c2)cc1	59837615	BDIMFPGAVRBKHJ-UHFFFAOYSA-N	626.584	3.830	0	40	KHAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCC(=O)OCCCc3ccccc3)cc2)nc(OC)n1	97940408	UAPSUCDEEYRAGP-UHFFFAOYSA-N	542.614	3.579	0	40	KHAB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccc(S(=O)(=O)N5C[C@@H](C)C[C@@H](C)C5)cc4)CC3)cc2)C1	97961415	AIGMKYHCYZZZFN-ASDGIDEWSA-N	644.860	3.618	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC3CCCC3)c3cccs3)n2)cc1OC	100276684	PCVVLHXLHBNRLA-MUUNZHRXSA-N	604.689	3.976	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1	100335583	DFOCSCNELPANHU-YZNIXAGQSA-N	541.652	3.938	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1cccc(OC)c1OC	100336960	AFLFZHQXRGQTBL-WTYVLRPYSA-N	559.623	3.527	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1F)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100341358	FMYGGEFCHQGSDP-DCFHFQCYSA-N	600.068	3.689	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	102642881	LDZHCVPIOAAMKX-RWTNITNYSA-N	601.475	3.503	0	40	KHAB	
COc1ccccc1CNC(=O)C[C@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O	102740831	UXXAFPMRMGXZNV-JOCHJYFZSA-N	533.654	3.542	0	40	KHAB	
CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1	103102871	LBNDEWRFLULZEP-UHFFFAOYSA-N	531.638	3.927	0	40	KHAB	
O=C(O[C@@H](C(=O)N1CCOCC1)c1ccccc1)c1cc(S(=O)(=O)NCc2ccco2)c(Cl)cc1Cl	103379241	ZHDVFMWOIUEDIG-JOCHJYFZSA-N	553.420	3.822	0	40	KHAB	
COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1	105355769	YSWBNKWTGARPTI-UHFFFAOYSA-N	559.813	3.695	0	40	KHAB	
COc1ccc(N(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)S(=O)(=O)c2ccc(Cl)c(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c2)cc1	150412679	YQRSIWMGKFTMTP-UHFFFAOYSA-N	819.336	3.678	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222853715	AXPBWTLQKKRHFV-RUZDIDTESA-N	544.073	3.501	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222990882	MYANCLIAVWCJNL-IBGZPJMESA-N	509.619	3.845	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1	223305540	LVSXPCDBIBQBLC-NRFANRHFSA-N	514.475	3.875	0	40	KHAB	
CC(C)CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223437553	COIUVSGDVVLMTJ-PMERELPUSA-N	597.709	3.768	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)NCCOC)c2ccccc2)cc1	223449722	JIEMNEUXGWZOEF-MUUNZHRXSA-N	555.672	3.589	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223643933	VZLGTERWRHXANM-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	224134806	LGICJLJQNMAUQK-KRWDZBQOSA-N	584.533	3.564	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	224540434	IQGLZISXFHGENJ-RUZDIDTESA-N	515.676	3.636	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224549880	VGFNZANYNAOVCV-AREMUKBSSA-N	543.686	3.530	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	224636234	IXOWXJNSPIAOSQ-JOCHJYFZSA-N	553.681	3.843	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225020324	XKISDNYGQHYIIB-XMMPIXPASA-N	503.640	3.848	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	225056359	AJFIZUKYYRAGNX-HSZRJFAPSA-N	567.708	3.885	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225086301	UAGLQPPOVKVGBO-SANMLTNESA-N	528.719	3.864	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	225479308	DNBHPDHOJXBOOS-KRWDZBQOSA-N	524.481	3.502	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225620141	HWTQVDKQNCJVLY-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccccc3Cl)CC2)cc1	225802097	REYDFNMVGFJWSH-UHFFFAOYSA-N	578.137	3.768	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	260751019	AZZWJHOSQXRLDN-HXUWFJFHSA-N	503.640	3.766	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	261071360	PSBLHVKJTSBDBJ-SJORKVTESA-N	514.475	3.946	0	40	KHAB	
CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(OC)ccc2OC)cc1	408669023	VSQREGZXLVSISY-UHFFFAOYSA-N	500.548	3.951	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)cc1	408695158	RCKHSPXENYGVSJ-UHFFFAOYSA-N	514.069	3.700	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C\c4ccncc4)c(=O)n32)cc1OC	408815895	VTVPOVOSCWLODT-RISWYLRJSA-N	526.618	3.595	0	40	KHAB	
COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3C)C2=O)ccc1OCc1ccc(C(=O)O)cc1	408965955	KKJFMKLWZLVMJV-XKZIYDEJSA-N	515.522	3.812	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(I)c1OC	409024287	PMOMITSQKJGKGJ-LICLKQGHSA-N	535.338	3.538	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(I)c1OCC(=O)OC	409149417	FUIKAIIKIWATGP-HYARGMPZSA-N	681.505	3.753	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(Cl)c1OCC(=O)OC	409197295	AUXQXTBNHCOWKK-JMIUGGIZSA-N	562.984	3.737	0	40	KHAB	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1	575426133	NCZHNOKPJDCOTQ-ACHIHNKUSA-N	670.831	3.951	0	40	KHAB	
CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CCO2)C1=O	643556568	LUHOOYWDDRHIKR-SSEXGKCCSA-N	543.705	3.885	0	40	KHAB	
COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4OC)CC(=O)N32)cc1	2091643	JJEBPVPWQLCYMF-CUBQBAPOSA-N	509.562	3.848	0	40	KHAB	biogenic
O=C(Nc1ccc2c(c1)OCO2)[C@@H](Cc1cc(=O)n2cc(Br)ccc2n1)C(=O)c1ccccc1	2651881	ZZRBEUQJLCUNQC-IBGZPJMESA-N	520.339	3.866	0	40	KHAB	
COc1ccc(-n2c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nc3ccccc3c2=O)cc1OC	2663513	RQYQIGGOWIQVEQ-UHFFFAOYSA-N	503.536	3.709	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)ccc1Cl	3214308	IKADMGAOEOQQES-UHFFFAOYSA-N	502.039	3.636	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3cc(C)n(Cc4ccco4)c3C)n2N)c1	3394726	QZHUPVHRVCFWTL-UHFFFAOYSA-N	542.687	3.724	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	8443608	YUXSOOZNCQNJEV-QTQKINJDSA-N	528.586	3.689	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	16187568	PVVAOICRWZFRMW-UHFFFAOYSA-N	528.074	3.903	0	40	KHAB	
COc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2cc1OC	20080648	WOGYNDYPYXVZFQ-SANMLTNESA-N	521.666	3.687	0	40	KHAB	
COc1ccc(NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2)S(C)(=O)=O)cc1OC	22253528	PSVKMMVPIHCHSE-UHFFFAOYSA-N	500.573	3.940	0	40	KHAB	
O=C(c1ccc(Cn2c(S)nc3cc4c(cc3c2=O)OCO4)cc1)N1CCC(N2CCCCC2)CC1	36186927	UYEQRVQOSNKORX-UHFFFAOYSA-N	506.628	3.553	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1	60028618	YBWSEPPWWHRSNU-UHFFFAOYSA-N	549.074	3.716	0	40	KHAB	
COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2C)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1	97981665	VTFUTDJKJJOHSA-CUMRGQLISA-N	552.697	3.758	0	40	KHAB	
Cn1cccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1	100307608	VEZCTDXRGNQNQT-SSEXGKCCSA-N	603.749	3.778	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	100718248	NBLHNPNKDPJYNW-JGTYQCAFSA-N	541.025	3.776	0	40	KHAB	
Cc1cccc(C)c1-n1nnnc1[C@H](c1ccc(Cl)cc1Cl)N1C[C@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	101345089	NXKWLMKNJFUVHM-VCLMNVTHSA-N	526.380	3.542	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1Br)[C@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	101494580	FAWWRWIMNMAXFV-CDLOMYRSSA-N	553.416	3.989	0	40	KHAB	
C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)c2C1	103087749	RKAYRFZBDLOGOX-QGZVFWFLSA-N	558.056	3.829	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)sc(C)c1-c1ccc(C)cc1	103088537	MLLKOFWROXRRTI-UHFFFAOYSA-N	544.651	3.977	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccccc1	111465319	BDUVWLIPBHGESD-HZHYMEEXSA-N	510.571	3.664	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)S(=O)(=O)N(C)C)c1	113490267	YJXSTRYAULRFAF-UHFFFAOYSA-N	544.699	3.973	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccccc3)cc2)n1	139680335	CGZATACQEDHZDN-UHFFFAOYSA-N	523.596	3.639	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC)c2ccccc2)cc1	222373891	VSAYWQYCNPDJJQ-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222407222	VJWOVQKCHWMBAY-DEOSSOPVSA-N	545.702	3.644	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	222421271	LFAWPFSHRNYNCO-HXUWFJFHSA-N	605.498	3.958	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	222942647	QXBJYGRLGXYFTO-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H](C)C(=O)NCCCOC(C)C)cc1	222953080	DDHZHFXEVOUYJB-XMMPIXPASA-N	573.756	3.761	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223241126	RYOGVKZMJATXAZ-UMSFTDKQSA-N	662.853	3.501	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223353781	SHYRECWEOFRSDR-AREMUKBSSA-N	575.106	3.868	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223574387	JNTCRUCVUCHESI-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	223743596	INGUKQQTAFNAKC-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224006740	NINIBLKCNGHAPG-QHCPKHFHSA-N	554.109	3.847	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224617602	SNNXJJPNTCBGKU-XMMPIXPASA-N	545.702	3.850	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224724970	OEOIHGLMWLYSNZ-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224732355	CQKBYZOAAUVHPC-IBGZPJMESA-N	568.534	3.946	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224961789	HKYPOTLFKKWIAY-DEOSSOPVSA-N	545.702	3.584	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225175733	LWASNJQCNGWRLZ-JOCHJYFZSA-N	524.083	3.757	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225413927	AUQJOAWTSMBOJO-LEWJYISDSA-N	533.691	3.582	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225544684	GOQVXVVGAKEUQZ-MUUNZHRXSA-N	551.709	3.936	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225547250	MSWWOYHSTJYDKQ-GOSISDBHSA-N	538.066	3.557	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225574820	UAWPSWIQQASJKR-NFBKMPQASA-N	531.675	3.602	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	225643911	RNOVVNCOPJANGE-KRWDZBQOSA-N	572.511	3.863	0	40	KHAB	
CSCC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	255998058	QVSKZGQYQLYCFO-WWDWLDGVSA-N	667.829	3.843	0	40	KHAB	
CCCc1cc(Nc2ncc(C)s2)nc(C2CCN(C(=O)[C@H]3CCCCN3C(=O)COC)CC2)n1	257224077	FAFDIKKATMQEGT-HXUWFJFHSA-N	500.669	3.671	0	40	KHAB	
CC(C)Cc1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)on1	257311545	UJZLJNAAXFHHAJ-HHHXNRCGSA-N	517.070	3.992	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N3c4ccc(Br)cc4C[C@H]3C)C2)c1	260728428	BCRUZJGUNXKXEU-CVEARBPZSA-N	523.449	3.845	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	260762438	PZQNGJVFVVTVFV-AREMUKBSSA-N	558.100	3.891	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC)c2ccccc2)cc1	260853891	BPJKDTSGOPVCRN-HHHXNRCGSA-N	553.681	3.843	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	261031590	XJFSGLXDRJAOPL-XXBNENTESA-N	505.656	3.931	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(I)c1OCc1ccc(C)cc1	408548307	GBARAGMCYAFDOU-VCHYOVAHSA-N	550.349	3.643	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408802970	JTCAVJNTLHFSGG-JAORQVBISA-N	516.978	3.608	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	408986563	NBLUSDIOUCACAM-HCWVEKLQSA-N	556.640	3.961	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC	409090347	MMMKTHJXKQOZAW-MHJKTRQGSA-N	689.581	3.919	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccccc1OC	409104867	KJTBGGPRJTUDEV-XOYGFPHKSA-N	556.482	3.580	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409116884	NKAAVGYSUJGQKI-LAFOYAEKSA-N	558.841	3.537	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O[C@@H](C)C(=O)OC)c(Cl)c3Br)C2=O)o1	409398364	DIBIKLUPMBJDNJ-BNDQCTAISA-N	571.764	3.524	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br	409400721	QIRBOGRQCCVIKB-NVNXTCNLSA-N	586.189	3.626	0	40	KHAB	
CCN1CCC[C@@H]1CNC(=O)c1sc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)nc1-c1ccccc1	526052633	YBWVVFSEVYBNDX-BAGYTPMASA-N	503.672	3.810	0	40	KHAB	
CC(C)COc1ccc(C(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)cc1	585287420	WFXASFUESWIBRV-NDEPHWFRSA-N	531.049	3.914	0	40	KHAB	
CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CN(C(=O)c3ccccc3Br)CCO2)CC1	2037905316	FWTPQYPGTFFFQT-RUZDIDTESA-N	550.881	3.557	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1	886059	YNVWHQNIXQRSOF-DEOSSOPVSA-N	506.538	3.803	0	40	KHAB	
COc1ccc(NC(=O)c2ccccc2NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1	1439820	MQSINKLXHPHHHI-UHFFFAOYSA-N	530.002	3.874	0	40	KHAB	
Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nccs3)c2)c(=O)n(-c2ccccc2)n1C	3230034	PNQJLYCQTXRWDR-UHFFFAOYSA-N	518.020	3.672	0	40	KHAB	
Cc1ccc(CN(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	8829258	PONOHZQTZBEKML-ZEQKJWHPSA-N	505.640	3.852	0	40	KHAB	
COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2Cc2ccc(F)cc2)cc1	9934294	VRNCCVYBJVDMJW-QHCPKHFHSA-N	505.502	3.987	0	40	KHAB	
C[C@@H](Oc1ccc(F)cc1)C(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13009916	KKSPCGUEMCEIAY-LJQANCHMSA-N	506.578	3.997	0	40	KHAB	
CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(OC(F)F)cc1OC(F)F	13097046	WFTWSPSWWGGNMJ-SFHVURJKSA-N	507.458	3.618	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CSC2=NN/C(=C3\C=Nc4ccccc43)N2c2cccc(C)c2)CC1	14092787	OEGUWOCANXBYKA-FLFQWRMESA-N	504.616	3.794	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	16682356	NUFBWYXIJMJMIP-LWUPDDLQSA-N	520.607	3.511	0	40	KHAB	
O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O)NCc1ccco1	20642931	NZMLDNGUDNLOJK-NRFANRHFSA-N	507.616	3.517	0	40	KHAB	
CCCCN(C)CCNC(=O)c1ccc(Cn2c(S)nc3ccc(Br)cc3c2=O)cc1	20644158	AQYUSJVRUBWSQH-UHFFFAOYSA-N	503.466	3.958	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)cc1Cl	22269648	HPWIGMRYFUFJKL-FQEVSTJZSA-N	502.976	3.996	0	40	KHAB	
CCCn1c(SCC2=C(C(=O)OCC)[C@@H](c3ccco3)NC(=O)N2)nc2sc3c(c2c1=O)CCC3	24032062	AOTQZVMRGSKTAU-LJQANCHMSA-N	514.629	3.913	0	40	KHAB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2	25721141	FVNCOCAQYKQWOM-MHZLTWQESA-N	511.502	3.590	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCc2ccccc2Cl)c1	27100820	MGVHUCKSRFWUCV-QFIPXVFZSA-N	501.004	3.789	0	40	KHAB	
COC(=O)c1cc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc(C(=O)OC)c1	100095101	RKWOOLPRAPEMIM-QFIPXVFZSA-N	544.969	3.508	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2F)cc1	100337630	LQVNURHGOFCMIX-RBISFHTESA-N	531.588	3.644	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(I)c1OCc1cccc(C(=O)O)c1	100344724	QHCYROMPHWQXHK-LICLKQGHSA-N	536.322	3.880	0	40	KHAB	
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@H]2O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	102425441	ZOBUOKPWCAUBFK-FQXDEHITSA-N	638.607	3.873	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC)c(=O)n2[C@@H]1c1ccc(F)cc1	111470339	QXNNXRVDZYKJHT-JAORQVBISA-N	531.403	3.709	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1	222375176	DTCDUSQMDTWPAW-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	222509362	NDVWZZZSLNDWQO-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222770964	SRRFWGBPXJTPDS-MRXNPFEDSA-N	522.454	3.930	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCc2ccccc2OC)cc1	222872756	MZKMPGHNBPFGCU-OAQYLSRUSA-N	555.672	3.799	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	222890882	BVCKJMPZMOZJHT-RUZDIDTESA-N	517.692	3.882	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223183982	BFKVGCFJLULOBW-SFHVURJKSA-N	520.051	3.598	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)[C@@H](Cc2ccccc2)C(=O)NCCO)cc1	223228962	DIUJRSFXUJDCRL-HKBQPEDESA-N	635.714	3.763	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(F)cc1	223529467	BIZCLGNDGYDSCI-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	224018680	SJHIIBJZOKTIQX-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224057188	KCSZBAGIFYQIRF-SFHVURJKSA-N	555.619	3.956	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224215132	DGHTTZZTPKNSDR-DEOSSOPVSA-N	529.703	3.944	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224258053	HZEAHTODWBWFFY-DEOSSOPVSA-N	529.703	3.944	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224573337	XNWQMYLACFEFBO-HSZRJFAPSA-N	599.535	3.945	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225140222	DNATUQVGSUAYJV-FQEVSTJZSA-N	535.110	3.819	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225717176	DHCSKHDKCVRBNT-QFIPXVFZSA-N	503.665	3.573	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	225757079	PXYQDTBKKRCQGM-SQJMNOBHSA-N	517.692	3.800	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4ccccc4)c4sc(=O)[nH]c4S[C@H]23)c1	245228828	GHMPUMBMUZARQV-AWOLDDKUSA-N	531.659	3.857	0	40	KHAB	
CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CN(Cc3cn(C)c4ccc(F)cc34)CCO2)CC1	257339808	ZDIFQFYQCQWGQA-MUUNZHRXSA-N	529.056	3.785	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260759781	FSJFVRWBNRFTNW-LJQANCHMSA-N	536.094	3.899	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260775698	HYCPPWRRYACOJU-HSZRJFAPSA-N	513.704	3.978	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260821557	YICYHOVAYOQVET-LJQANCHMSA-N	597.519	3.842	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC(C)C)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1Cl	408604544	VCTQEZJGSKOYGZ-ZKZBLMLZSA-N	585.078	3.791	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccc(Br)cc2)cc1	408624719	UAAHPIVXQYVZQJ-UHFFFAOYSA-N	573.469	3.872	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	408756951	UXYSMBVWXFUHAC-FGSNJIQSSA-N	512.587	3.650	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	409011830	ISVVTBWTMXTMSA-UHFFFAOYSA-N	528.458	3.528	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409023556	YVIRVZMRKDHVKT-FNWSVEHWSA-N	622.703	3.943	0	40	KHAB	
CC[C@@H](C)Oc1c(Br)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1OC	409072168	MEINVNDFLWDRKK-LLVKDONJSA-N	613.556	3.760	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409076593	AWJFWGCDNOXNTF-IMEWXKHHSA-N	543.439	3.578	0	40	KHAB	
O=C(O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1I	409246455	IRBKJTLLXYNSAR-FRKPEAEDSA-N	556.309	3.569	0	40	KHAB	
COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12	524729494	VTGPAWNMVLUPTI-MCPPRULHSA-N	516.642	3.541	0	40	KHAB	biogenic
Cc1cnn(CCOc2cccc(CN3CC[C@H](O)[C@@](O)(COc4cc(C)c(Cl)c(C)c4)C3)c2)c1	585280870	AZNOLADRNCYUIA-BDYUSTAISA-N	500.039	3.917	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1ccc(CN2CCOCC2)o1	885768	ZIHRJLJZIHQPMD-NVQXNPDNSA-N	541.645	3.991	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1O	906241	YHVNDZYRRNPQFR-HHHXNRCGSA-N	517.586	3.958	0	40	KHAB	
O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C[C@@H]2CCCO2)cc1)N1CCCCCC1	923001	RLPLBIVOWDDBBQ-QFIPXVFZSA-N	510.653	3.760	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O	1374610	QYMBYISKDQCNOS-DEOSSOPVSA-N	504.591	3.548	0	40	KHAB	
COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(NC(C)=O)nc4C)cs3)cc2)nc(OC)n1	1895829	KRDJPOVMBYYLOQ-UHFFFAOYSA-N	547.644	3.885	0	40	KHAB	
COc1ccccc1NC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc2c(c1)OCO2	2976212	KIBUZUGDYQCFTL-UHFFFAOYSA-N	560.632	3.750	0	40	KHAB	
O=S(=O)(c1ccc(N2CN(S(=O)(=O)c3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1)N1CCOCC1	3178913	OJOFHZVLGABAGZ-UHFFFAOYSA-N	572.068	3.609	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3cccc(C(=O)OCC)c3)N(Cc3ccccn3)C2=S)cc1	4762349	GMFDWDHAGSVXEP-DEOSSOPVSA-N	560.632	3.966	0	40	KHAB	
O=S(=O)(c1cccc2ccccc12)N1CCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)CC1	6161794	CGPNFQFXHBHRBZ-UHFFFAOYSA-N	518.574	3.836	0	40	KHAB	
COC(=O)c1sc(-n2cnc3cc(OC)c(OC)cc32)cc1OCc1ccc(S(C)(=O)=O)cc1	11906985	KRMVWHGJCPNNCW-UHFFFAOYSA-N	502.570	3.873	0	40	KHAB	
Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O	13678634	WBQRWDJBTTVWAH-KRWDZBQOSA-N	514.069	3.616	0	40	KHAB	
O=C(O)c1cc(NC(=O)c2cc(I)ccc2I)ccc1O	20139316	DOCXDWWKXZRVSV-UHFFFAOYSA-N	509.037	3.552	0	40	KHAB	
CCCc1cc(OCC(=O)NC(=O)Nc2ccccc2)nc(SCC(=O)NC(=O)Nc2ccccc2)n1	40556053	HATGRKDKVHKIOS-UHFFFAOYSA-N	522.587	3.597	0	40	KHAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)c2C(=O)OC)C1	97963526	OIAKEOHEMPLFIC-IAGOWNOFSA-N	563.698	3.968	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1OC	100309427	OAMJJANVEMJNPV-QHCPKHFHSA-N	537.642	3.597	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2ccc3c(c2)OCO3)C(=O)CNC(=O)c2ccco2)cc1	100412578	NMLZMFONVAATIL-MHZLTWQESA-N	529.549	3.726	0	40	KHAB	
Cn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nc2sc3c(c2c1=O)CCCC3	100976611	JTNDDKTVIOCRCT-UHFFFAOYSA-N	547.709	3.862	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccccc6O)[C@H]45)[C@@H]3C2=O)cc1	101175203	QYHXPBBRMBSVRE-XKKOPNJJSA-N	548.642	3.997	0	40	KHAB	
CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C(=O)OCC)cc3)[nH]c2=O)cc1	102606459	GYNKMMGFDUHCLQ-UHFFFAOYSA-N	529.640	3.853	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC	103529834	BIJSPWHNVUCAIE-YCSSQWMKSA-N	568.605	3.530	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1	215991396	JOTRNUVZOIGSEZ-UHFFFAOYSA-N	549.074	3.716	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222441647	BKZFHTLVLWTDLC-HSZRJFAPSA-N	531.675	3.602	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222535788	FYCJNNDVKWKCPZ-AREMUKBSSA-N	543.636	3.897	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	222702304	GUNXMUBGRXOVMQ-AWEZNQCLSA-N	520.866	3.885	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223071834	XIWPOHVGRBUIMV-GOSISDBHSA-N	512.047	3.887	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223297873	NVDMEJRNYFJYFW-FQEVSTJZSA-N	514.475	3.930	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223351031	ULOIERGPELPCKU-NRFANRHFSA-N	541.089	3.814	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223351985	QRGPKLHAADXMPL-NRFANRHFSA-N	534.078	3.987	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	223817144	HQMXNWCJKVGQSD-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224297590	QXCCPMDZMPNQPN-JOCHJYFZSA-N	523.099	3.513	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224370472	JILGYYSIRKKQDL-INIZCTEOSA-N	558.484	3.678	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224532748	BKPIOVUYNFDADO-NRFANRHFSA-N	538.508	3.795	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	224732422	JFONVUZZFDBFEW-IBGZPJMESA-N	568.534	3.946	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225263371	MSKUNYJGIIJSTO-NRFANRHFSA-N	542.471	3.688	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225403768	UBKNKWAMHONFFY-WOJBJXKFSA-N	521.655	3.713	0	40	KHAB	
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1NS(C)(=O)=O	225476725	BSQPKJFZJUBOPG-GLYQVZKVSA-N	527.672	3.619	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	225650060	VVSXAVXUTOHWBK-HYBUGGRVSA-N	505.656	3.931	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)CC2)cc1C	226080744	IFUWPPOKVMZZOI-LJAQVGFWSA-N	577.703	3.557	0	40	KHAB	
Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@H]2CCCO2)ccc1NS(C)(=O)=O	260852605	UHUSITUERVTHKZ-FOVJLYNBSA-N	511.673	3.919	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	260913960	GBSXQRKOPXJFMR-MOPGFXCFSA-N	524.083	3.755	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	261008548	RQQJQOJMZAJJCL-LJQANCHMSA-N	550.519	4.000	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1	261010269	SHYMERFZHZIEGA-HHHXNRCGSA-N	609.745	3.787	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1	408587823	CIIDYBFZQFIGRK-UHFFFAOYSA-N	543.564	3.518	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCCOC)S(=O)(=O)c2ccc(F)cc2)cc1	408622812	RKUDZGQAUDOGPV-UHFFFAOYSA-N	543.617	3.825	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2cc(C)ccc2OC)CC1	408637308	ZVUUUYSKDFMFGS-UHFFFAOYSA-N	515.676	3.684	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)c(Cl)c1	408687579	PCPRKRFNCYGZIM-XDCJFQGASA-N	513.377	3.894	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3Br)c(=O)n2[C@H]1c1ccccc1OCC	408737350	CHOGDMBWJRPPCV-MFUBYVTQSA-N	587.492	3.977	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCc2ccc(OC)c(OC)c2)cc1Cl	409390213	KCCWBFRJKIYIDK-UHFFFAOYSA-N	547.073	3.958	0	40	KHAB	
O=C(c1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2)N1CCC(CCO)CC1	643579767	DPIDXSBXHABTCH-UHFFFAOYSA-N	522.686	3.902	0	40	KHAB	
CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCN3CCCC3=O)Cc3ccccc31)N2Cc1ccccc1	643589146	OMBYKDHKUJNOCX-RRPNLBNLSA-N	502.659	3.818	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)C2(CC=CC[C@@H]3COCC[C@@H]3NC1=O)CCN(C(=O)CCc1ccccc1)CC2	1615125031	ZAJOGJIDXSSMCO-ZNZIZOMTSA-N	509.691	3.630	0	40	KHAB	
CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCCn3cccn3)Cc3ccccc31)N2Cc1cccnc1	2037942970	UVLBZVQJPIFHKM-SXOMAYOGSA-N	500.647	3.877	0	40	KHAB	
COc1ccc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1	917008	PXHDKBUVNICZHA-UHFFFAOYSA-N	510.543	3.838	0	40	KHAB	
Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)Cc2nnnn2Cc2ccc(F)cc2)cc1	1375806	JLZRKRLOYLNYPI-UHFFFAOYSA-N	512.545	3.942	0	40	KHAB	
CN(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCc4ccccc4)C(=O)N23)cc1	2968130	KXRUYZUYXYJQFC-DEOSSOPVSA-N	540.649	3.790	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2	6134097	QFSVUAKSILXEDB-HSZRJFAPSA-N	548.625	3.585	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1	6601463	OVVJCRJHKPHNAF-YKSBVNFPSA-N	551.669	3.523	0	40	KHAB	
CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3ccc(OC)c(OC)c3)scc12	9381671	LVBUKMIHIHIKES-UHFFFAOYSA-N	509.540	3.902	0	40	KHAB	
COc1ccc(C(=O)c2sc(NCCCN3CCOCC3)c(C(=O)NCCc3ccccc3)c2N)cc1	12623038	SDVXYDYUSKKFCP-UHFFFAOYSA-N	522.671	3.677	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	13028845	AGEBUOFKNCIXKS-DEOSSOPVSA-N	505.600	3.953	0	40	KHAB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	15972580	NCWMIZJSSSWXSP-YTEUAAESSA-N	504.546	3.538	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2ccc(C)cc2C)cc1	16309931	XSPJLWQMFJRUJG-UHFFFAOYSA-N	521.639	3.918	0	40	KHAB	
Cc1cccc(C)c1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)S(C)(=O)=O	20060921	IUZIIBOFVCZUKZ-UHFFFAOYSA-N	505.593	3.648	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@H](c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1	20079728	YAHKYNQGCWGVLX-NEKDWFFYSA-N	527.673	3.839	0	40	KHAB	
CCCCCCOc1ccc(N2C(=O)C[C@H](N(Cc3ccc4c(c3)OCO4)C(=O)/C=C/C(=O)O)C2=O)cc1	20130416	ZRVQUTZIPSKQDD-GNNUASRNSA-N	522.554	3.676	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2cc(C)ccc2C)cc1OC	38145980	IGLUPTXBDGNNKT-DFHRPNOPSA-N	549.624	3.713	0	40	KHAB	
CCOc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)cc1	38828118	MDJAVICTKQQWIR-QFIPXVFZSA-N	501.587	3.692	0	40	KHAB	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)Cc3ccccc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	85341177	NUZQEEYWJLFTKR-PCULNXKLSA-N	531.561	3.776	0	40	KHAB	biogenic,in-vitro
CCOC(=O)C1=C(C)C2(Br)[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12	95100714	GFMCDCKEXHOBOI-URVHBDRCSA-N	637.483	3.662	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc2ccccc12	100293692	JJCDCZFDIZCROE-OBICXDTRSA-N	537.638	3.592	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc(-c2ccccc2F)n1)[C@@H](C(=O)NC1CCCC1)c1ccncc1	100329702	CGBWATOVTFSRDG-HHHXNRCGSA-N	543.603	3.712	0	40	KHAB	
CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)COc2ccccc2OC)cc1	103016835	SZECADWTJSHPRD-UHFFFAOYSA-N	542.610	3.925	0	40	KHAB	
CCOC(=O)CN1C(=O)S/C(=C\c2c(C)n(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)C1=O	106742376	IWOIWNABPMVOGK-JJFYIABZSA-N	521.551	3.917	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	108126450	DDFKLPVOZLYQDD-PNZYDNNZSA-N	522.623	3.603	0	40	KHAB	
O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)Nc1ccc(I)cc1	113480845	CJPADJXVSAGEEG-KGLIPLIRSA-N	525.437	3.529	0	40	KHAB	
CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br	214271168	AGLQMWNMMMFDFE-NTEUORMPSA-N	534.226	3.505	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)CC2)cc1C	222579594	SJQSPBWZSWQMRL-LJAQVGFWSA-N	577.703	3.905	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	222726263	PVNOWMRJKYURDL-SFHVURJKSA-N	538.508	3.856	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	222931357	DHOFAJMCCZSJMP-AREMUKBSSA-N	523.655	3.752	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	224139336	ASVKYOPZVMGOCA-KRWDZBQOSA-N	554.507	3.556	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224462237	VSFNRNHHBPNJTM-FQEVSTJZSA-N	536.428	3.981	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	224669420	LXXQMLMLUWHTQY-GOSISDBHSA-N	512.047	3.967	0	40	KHAB	
COCc1cccc(NC(=O)CCCN(c2ccc(I)cc2)S(C)(=O)=O)c1	224724234	RUMKEQGZGPUDNN-UHFFFAOYSA-N	502.374	3.623	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)[C@@H](Cc1ccccc1)C(=O)NC(C)C	224786768	FPMKJMQWBHZGIP-VJGNERBWSA-N	515.654	3.801	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225249306	UOLGZFUSCRLALY-GOSISDBHSA-N	566.518	3.751	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225372090	TVSUWUZOCLRYFE-QFIPXVFZSA-N	554.507	3.557	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	225493299	GTRHPYXMDLFXEF-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)ccc1O	245225795	PSDSREDZYQAEKL-IRPDIANVSA-N	524.595	3.968	0	40	KHAB	
Cc1cc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)ccc1Br	260863468	CCONKPXGVQROEY-GOSISDBHSA-N	556.498	3.852	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260975784	NGMLRJZROFRQLG-NOZRDPDXSA-N	530.735	3.947	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)S(=O)(=O)c2ccccc2)cc1OC	408604755	ICMNSUKPMRXELZ-UHFFFAOYSA-N	523.655	3.865	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccc(C)cc2)cc1Cl	408623677	SNSXJPRWJSZYSX-UHFFFAOYSA-N	529.018	3.681	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	408975515	LIVYFIRHNRCUDS-WLJFKGHSSA-N	573.465	3.674	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1	409016472	JJCPKFSNTXUEMB-GAISBVLPSA-N	603.516	3.746	0	40	KHAB	
CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3c(O)ccc4ccccc34)c(=O)n21	409020020	YQDDGPDGBKEWME-ABBNRAPFSA-N	574.655	3.691	0	40	KHAB	
CCCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O	409233262	FBANCHYCINBCLD-LICLKQGHSA-N	536.322	3.880	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2cc(Cl)cc(I)c2O)C1=O)N1CCCCC1	409370448	QZQBWDFVMYFRPN-QPEQYQDCSA-N	506.749	3.699	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1	409381917	OYQUQMASOLSJBM-HMAPJEAMSA-N	527.574	3.901	0	40	KHAB	
O=C(O)COCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)C2CC2)c2ccccc2C1	643573263	XBVINUOXKSFHKX-UHFFFAOYSA-N	528.049	3.809	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)NC2CCCC2)NC(=O)c2ccccc2OCCCCCCN(C)C1=O	1615162097	ZLWHVRWKUZPQNK-DQEYMECFSA-N	542.721	3.566	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(C)cc2)cc1	866406	QMWLTKKRXTXYQN-UHFFFAOYSA-N	511.625	3.685	0	40	KHAB	
O=C(CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)NCc3ccccc3)N2C1=O)NCc1ccc(F)cc1	2967227	URPQMWZCXQNDLX-XMMPIXPASA-N	543.624	3.930	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccccc1OC	3668509	XRUWRTXUYNXCCY-QFDNUGPTSA-N	540.597	3.673	0	40	KHAB	
COc1cc(NC(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC(=O)N4CCCC4)[C@H](O)CC[C@H]3[C@]2(C)CO)cc(OC)c1OC	4236783	HRJRVXKGUJFROP-IDWDLWMYSA-N	548.677	3.828	0	40	KHAB	biogenic,in-vitro
COc1ccccc1NS(=O)(=O)c1cccc(N2C(=O)/C(=C/Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3C2=O)c1	5941407	NDXWCBNQILLDJB-XIEYBQDHSA-N	604.666	3.783	0	40	KHAB	
CCCC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)C1CCCC1	6481442	OFGCJTQUWRRXJT-HXUWFJFHSA-N	500.644	3.602	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(OC)c2)cc1	7059173	GGEDFEJNCUNMKQ-DEOSSOPVSA-N	545.621	3.546	0	40	KHAB	
COc1ccc(CCNC(=O)C(=Cc2cc(OC)ccc2OC)C(=O)NCCc2ccc(OC)cc2)cc1	12311367	IWCRODLZWZMUBG-UHFFFAOYSA-N	518.610	3.822	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)cc1OC	12487531	OTJLAMBVEACGKG-AREMUKBSSA-N	517.538	3.711	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(C[C@@H]1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1	12491561	KELGVILHUPBCEF-OFVILXPXSA-N	514.623	3.764	0	40	KHAB	
S=C(Nc1ccc2c(c1)OCCO2)NC1CCC(NC(=S)Nc2ccc3c(c2)OCCO3)CC1	12543380	CMFVXHNKYXGTNT-UHFFFAOYSA-N	500.646	3.813	0	40	KHAB	
C[C@H](Sc1nc2ccc(Br)cc2c(=O)n1C[C@@H](C)O)C(=O)N1c2ccccc2C[C@@H]1C	13121229	AHKGIAGIUOKOKS-ZNMIVQPWSA-N	502.434	3.998	0	40	KHAB	
C[C@H](NC(=O)CN(c1ccccc1Oc1ccccc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	22427705	KCAWXDYAWIHPHI-SFHVURJKSA-N	502.614	3.526	0	40	KHAB	
N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C\c2c(O)ccc3ccccc23)c(=O)n1-c1ccccc1	33667825	COQYTLMHVIAWCX-QGODZWJASA-N	505.603	3.627	0	40	KHAB	
Cc1ccc(Cn2c(=O)c3ccc(C(=O)NCC(C)C)cc3n3c(=O)n(Cc4cccc(F)c4)nc23)cc1	45943700	YRNDYLGNPHSIAC-UHFFFAOYSA-N	513.573	3.741	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	60061042	FBMKENMHBUKMMQ-UHFFFAOYSA-N	559.666	3.677	0	40	KHAB	
CC[C@H](Oc1c(I)cc(I)cc1I)C(=O)O	72266763	VYAGDYWTCWDKIS-QMMMGPOBSA-N	557.891	3.742	0	40	KHAB	in-man
CCOc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)ccc1O	100336153	UEWOAQBBNTVGDF-JCOAXYOVSA-N	615.643	3.537	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2cccc(C)c2)C(=O)Cn2nnc3ccccc32)c1	100337915	ZMTKEMGOTFNTST-PDDLMNHVSA-N	541.652	3.856	0	40	KHAB	
C[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC(=O)Nc3ccccc3)Cc3ccc4c(c3)OCO4)cc2)C1	100380500	UOLZJZGAUVJETO-NRFANRHFSA-N	585.704	3.666	0	40	KHAB	
CC(=O)N[C@@H](Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	100472219	BVBQBLZRABHVMK-DEOSSOPVSA-N	539.620	3.846	0	40	KHAB	
Cc1ccc(S(=O)(=O)NC(=O)OCC2CCC(COC(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1	100959823	WOOFRPDQNZDDEC-UHFFFAOYSA-N	538.644	3.640	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222584611	BXTCEQKRRMYVSQ-AREMUKBSSA-N	525.646	3.613	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCc2ccccc2OC)cc1	222872697	MZKMPGHNBPFGCU-NRFANRHFSA-N	555.672	3.799	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223173249	BPXFCBQHOSPXJF-DEOSSOPVSA-N	517.692	3.964	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223210882	LCANSGNCBKGXKB-MHZLTWQESA-N	579.719	3.699	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](CC)C(=O)NC)S(C)(=O)=O	223344096	OSCVMDZPCJOIEG-IBGZPJMESA-N	530.474	3.712	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O	224748049	ZQJXWFJNAAUDPM-MHZLTWQESA-N	551.709	3.934	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224920825	FUPVRBJGAWEMRE-QHCPKHFHSA-N	524.083	3.694	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	224966450	QLRVUWSPNUOXKX-VWLOTQADSA-N	501.693	3.855	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225243760	PREHCYDFTPHEIW-QFIPXVFZSA-N	552.093	3.949	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225433451	PTTOXLHHHMTAEH-RBUKOAKNSA-N	538.508	3.590	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225560911	LILGNWSKFAXKCG-INIZCTEOSA-N	500.448	3.701	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	225638180	GBAYFRRUQXIRCV-INIZCTEOSA-N	560.500	3.719	0	40	KHAB	
CCOc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCC(=O)Nc1ccc(Br)cc1	256055901	YLWVRLWGSLDGRI-HMAPJEAMSA-N	578.448	3.939	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCNc3ccnc4cc(Cl)ccc34)C2)cc1OC	260749181	UDTASZPLEKLUNT-KRWDZBQOSA-N	533.050	3.534	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260773024	IBHUIQYSPCRMJJ-XMMPIXPASA-N	533.691	3.582	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOCc3ccccc3)Oc3ccc(Cl)cc32)cc1	260853332	WXSVWSGQZMDOTI-XMMPIXPASA-N	517.003	3.638	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1C	260901330	AKFYXJOLNMYRHH-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260925819	HAZZSOXQQPCJKH-URXFXBBRSA-N	545.702	3.992	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	260980026	AWNRZHYSBMKEBT-MOPGFXCFSA-N	538.508	3.710	0	40	KHAB	
Cc1cc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)ccc1Br	408580407	QMRYKMWGAQWSAU-IBGZPJMESA-N	554.445	3.531	0	40	KHAB	
CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1	408597068	ZSTFZBJQNKXLIK-VAWYXSNFSA-N	514.007	3.798	0	40	KHAB	
COc1cc([C@@H](CC(=O)NC2CCN(Cc3nc4ccccc4[nH]3)CC2)c2oc(C)cc(=O)c2O)ccc1O	524730966	DWXUHRPAPFZIBA-HXUWFJFHSA-N	532.597	3.547	0	40	KHAB	biogenic
COc1ncccc1C(=O)N1CCO[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCCCC2)C1	585287386	VVIOLPWQSRAIRR-AREMUKBSSA-N	502.011	3.745	0	40	KHAB	
CN1CCO[C@](Cc2ccc(F)cc2)(C(=O)NCCN2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)C1	643561498	PEJCVKCIJAVLSN-UMSFTDKQSA-N	594.772	3.579	0	40	KHAB	
O=C1NCc2ccccc2OCc2cn(nn2)CCCC12CCN(Cc1ccccc1N1CCC(O)CC1)CC2	643568845	JWDRAIBPNOBZAE-UHFFFAOYSA-N	544.700	3.511	0	40	KHAB	
CO[C@]12C[C@@H]3[C@H]([C@H](C)C1=CC(=O)O2)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@]1(O)[C@]3(C)CC[C@@H](O)[C@@]1(C)C(=O)O	1772591746	NUCMXWUOLGKGRH-DWBOAKEZSA-N	634.678	3.532	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1	2168457	ZGUAOVVNBGKSGH-QFDNUGPTSA-N	542.613	3.658	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@H]1c1cccc(OC)c1	2168522	HOBLHYGJUOLMIX-FGSNJIQSSA-N	512.587	3.650	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1	6076921	NPBMGZIWPOFXON-HSZRJFAPSA-N	516.627	3.923	0	40	KHAB	
COc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2cc1OC	6136464	NORZKXWDBXJYFT-AREMUKBSSA-N	533.608	3.698	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)ccc1OC	6462269	CZYSRHSBMNWYAM-FQEVSTJZSA-N	513.620	3.736	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1	6600118	NSZCCUHTQRUEGD-RUZDIDTESA-N	526.588	3.674	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccccc1C	6821098	NPGBRMOUOOEIPK-OAQYLSRUSA-N	506.607	3.536	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OS(=O)(=O)c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	8492351	CJVFUBDWGXPUHQ-OXWVMCNISA-N	620.705	3.583	0	40	KHAB	
COc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC(C)(C)OC3=O)cc1OC	8691694	XDQKYJCGUJYQAH-XPWALMASSA-N	520.582	3.998	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	16692903	IZMBENLKZOWKOJ-LWUPDDLQSA-N	506.624	3.904	0	40	KHAB	
Cc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1	22871847	RQSQXDHKEIEWKN-MUUNZHRXSA-N	541.656	3.964	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCN(Cc3ccccc3)CC2)cc1	22871884	PQYFCOQITBNMQY-GDLZYMKVSA-N	535.652	3.787	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)CC2)cc1	40717441	OIYNLSLZPJTKBF-UHFFFAOYSA-N	505.571	3.936	0	40	KHAB	
C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1)c1ccccc1	59838931	PEQXNZUFILVBOK-QFIPXVFZSA-N	571.721	3.596	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1	59884824	BXVBGKSWLDOFJU-UHFFFAOYSA-N	524.020	3.554	0	40	KHAB	
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(F)cc2)C(C)C)CC1	70681028	NSWSGNITGCFGPU-ZEQRLZLVSA-N	548.700	3.761	0	40	KHAB	biogenic
Cc1c(NC(=O)OC[C@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12	72190221	LUJZZYWHBDHDQX-JOCHJYFZSA-N	530.564	3.855	0	40	KHAB	investigational
CCc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)s2)cc1	97987875	WJUYIHMBKPJASC-UHFFFAOYSA-N	531.685	3.868	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	100189758	RAAFXCAVWCISPJ-LMSRTUJASA-N	552.649	3.613	0	40	KHAB	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)nc[nH]c43)C[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	100406323	IYNGMVFRUKBGNM-ZONZVBGPSA-N	554.603	3.794	0	40	KHAB	
CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@H]2O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	102425437	ZOBUOKPWCAUBFK-JZICHPMNSA-N	638.607	3.873	0	40	KHAB	
CCOc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccc(Cl)cc5)CC4)cc3C2=O)cc1	103021563	XRCQSDABPSFCBW-UHFFFAOYSA-N	554.024	3.686	0	40	KHAB	
COc1cc(CNCCCSc2nnnn2-c2ccccc2)ccc1OCc1nnnn1-c1ccc(C)cc1	105346182	IBXJUELUNKPNTL-UHFFFAOYSA-N	543.657	3.806	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	113937752	KVMGZPPJRSBWEK-UHFFFAOYSA-N	514.600	3.623	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	216005096	CFZKPKYBQYCINJ-UHFFFAOYSA-N	588.123	3.843	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1	222877427	YOWRGPBGOSQMBK-QHCPKHFHSA-N	507.656	3.705	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223042941	HSHKSMROCCGSDY-JOCHJYFZSA-N	524.083	3.757	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224190664	ROTHWNWRHGPSAR-XMMPIXPASA-N	525.671	3.786	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224219162	XGGVIGNPFYGALB-KRWDZBQOSA-N	514.475	3.949	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)s1)c1ccc(Cl)cc1Cl	224506062	DWMSCHQGVIDANO-UHFFFAOYSA-N	516.407	3.747	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	224561610	BUECGGLOLAZQLU-RUZDIDTESA-N	553.681	3.843	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224589199	MVENVGPIQJRDQP-QHCPKHFHSA-N	533.691	3.584	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224606190	WBGWAAANDOYAHC-QHCPKHFHSA-N	508.084	3.994	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	225003724	SFUVWSXXLNGEJY-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225212251	UNELQNYQOANLRZ-QGZVFWFLSA-N	542.471	3.688	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225640853	XURZBPLCIPJNQC-HNNXBMFYSA-N	518.438	3.840	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	225650085	VVSXAVXUTOHWBK-GBXCKJPGSA-N	505.656	3.931	0	40	KHAB	
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)NCCSc1nc(-c2ccccc2)n[nH]1	226008435	LEXZVMFIYJSZGA-UHFFFAOYSA-N	517.652	3.843	0	40	KHAB	
COc1ccc(CN([C@@H]2CCCC[C@@H]2C)S(=O)(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1OC	245227434	MFILXZLBOLYRRX-NIRIFSCTSA-N	566.742	3.931	0	40	KHAB	
CC(C)CCCC[C@H](CC(=O)N[C@H](CO)C(=O)O)OC(=O)C[C@H](CCC(C)C)OC(=O)C[C@@H](O)CCC(C)C	252515706	MWZPHNZNPKKSEI-FQUZAXHOSA-N	559.741	3.992	0	40	KHAB	biogenic,in-vitro
COCc1ccc(OC)c(CN2CCC[C@H](c3cc(N4CCN(C)CC4)nc(-c4cccnc4)n3)C2)c1	257328205	XEPNHYLQFGMYBX-DEOSSOPVSA-N	502.663	3.825	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(C)cc1	260903851	QOWCWJJJULJJFA-IBGZPJMESA-N	517.003	3.809	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261017001	VNYMNTNOKWTKGI-SJORKVTESA-N	572.511	3.863	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2cc(Cl)ccc2OC)cc1OC	408624622	SYPUNAXUWNTULD-UHFFFAOYSA-N	546.001	3.546	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(Br)c3)c(=O)n2[C@H]1c1cccs1	408779722	IXZZJVOJFXTHOR-XGHXRCDJSA-N	503.443	3.931	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3OCC)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408834174	UNECSDLBWOUDQS-OCEWKHMESA-N	536.650	3.994	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Br)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1	408875772	KTFWYTOYBXXSQW-CNSVBDKNSA-N	528.428	3.591	0	40	KHAB	
COc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C1=O	408876560	MGJGBQBWDFRCPQ-LSCVHKIXSA-N	540.472	3.861	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O[C@H](C)CC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409033301	LFVXLOHLZYSPHV-WBLHSNBYSA-N	638.739	3.935	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1ccccc1OC	409108387	XGENQMUMLAGGPA-MSMNXAATSA-N	522.671	3.551	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C3/C(=O)N(C)c4ccc(Br)cc43)c2=O)=N1	409114863	LRHDBWFBIMZSON-UVDRRRQGSA-N	626.529	3.705	0	40	KHAB	
O=C(O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O	409123227	AVINMLWWKPMAMH-LZYBPNLTSA-N	539.303	3.689	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@@H]1c1ccccc1	409274441	CZZPAZSHGSLVEV-PGPKDTDWSA-N	518.620	3.641	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2cccc(OC[C@@H]3CCCO3)c2)CC(=O)N[C@@H](CC(C)C)C1=O	643585233	UAGQEYNXIHTFIO-BKHJTQGXSA-N	636.790	3.601	0	40	KHAB	
COc1cc([C@H]2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)cc(OC)c1OC	668603	AFGQBIOXROYMQU-NRFANRHFSA-N	560.348	3.624	0	40	KHAB	
CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O	895482	DANHWSBJDOGHID-UHFFFAOYSA-N	510.660	3.639	0	40	KHAB	
COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3)c(=O)[nH]c2cc1OC	918844	XNUOQPVZZTVZDB-UHFFFAOYSA-N	508.552	3.665	0	40	KHAB	
CCOc1ccccc1N1CCN(C(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)CC1	3230398	XNDLUZOKLVXBRB-HHHXNRCGSA-N	519.667	3.858	0	40	KHAB	
CCCC[C@@H](C(=O)NC1CCCC1)N(CCCOCC)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	6481320	LFQMTMFMDUQRDL-QFIPXVFZSA-N	505.063	3.866	0	40	KHAB	
CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1	12568225	QFGPDIUGMPOJTQ-UHFFFAOYSA-N	512.916	3.611	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(C(F)(F)F)c1	12701395	XQTLCPNWNZXOOY-OAHLLOKOSA-N	504.488	3.979	0	40	KHAB	
O=C(NC(=S)Nc1ccc(Br)cc1C(=O)O)c1cccc(I)c1	16399211	VTSZENFKOIRAJL-UHFFFAOYSA-N	505.131	3.879	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2	20009778	CGTCSZRHPMSAKE-LJQANCHMSA-N	502.976	3.648	0	40	KHAB	
CC[C@H](OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)c1ccccc1	20347405	NBPFHMQFQYDYGP-SQHAQQRYSA-N	501.627	3.582	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1	20460693	BIZJBNMKTKEZAM-UHFFFAOYSA-N	517.604	3.804	0	40	KHAB	
CC(C)c1ccc(OC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1	22914632	HABUFJOXZBRVSS-DEOSSOPVSA-N	501.627	3.617	0	40	KHAB	
Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	35518759	KTQMOAFYOUHWPJ-XXBNENTESA-N	521.108	3.674	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	97949341	FROCVTRHOYTMRY-UHFFFAOYSA-N	531.631	3.753	0	40	KHAB	
C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCN(S(=O)(=O)/C=C/c5ccccc5)CC4)c23)C1	97980445	MLMCSAJYGVJOPO-RXPRDNMRSA-N	553.754	3.771	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)cc4)C3)cc2)cc1	100096135	BIVHRPWPXGORMQ-LJQANCHMSA-N	559.666	3.544	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2OC)cc1	100335381	ORPUTOJWEFQLFX-IADCTJSHSA-N	543.624	3.908	0	40	KHAB	
Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2nc3ccccc3n2C)cc1	100336601	LVBJYIKVTYPZPT-RNWIMVQKSA-N	551.651	3.692	0	40	KHAB	
COc1ccc(CNC(=O)[C@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)cc1	100432089	BYXBNRBEEOENIB-ARBRFZOISA-N	552.071	3.620	0	40	KHAB	
CC(=O)N[C@@H](Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(c2c(Cc3ccccc3)c(C)nc3ncnn23)CC1	100472212	UYNVMZQJKPBPHA-LJAQVGFWSA-N	553.711	3.979	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	101393081	ILIWLGIVKAWZIS-ALBQUZEBSA-N	533.588	3.602	0	40	KHAB	
COC(Cn1c(SCC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)nnc1-c1cccc(S(=O)(=O)N(C)C)c1)OC	103103262	WQMFYWCZWMKUEF-STZQEDGTSA-N	568.762	3.910	0	40	KHAB	
Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)N3CC[C@]4(O)CCCC[C@H]4C3)c(C)c2oc1=O	103466424	DYNUCIHLRJJBRS-TXADOWMCSA-N	546.664	3.978	0	40	KHAB	
COc1cc([C@@H]2C3=C(COC3=O)N(c3ccccc3)[C@]3(Nc4ccccc4)COC(=O)[C@H]23)cc2c1OCO2	105593161	XYGODGIBYGKECA-OBZNHSRCSA-N	512.518	3.820	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCC(=O)Nc1ccccc1C(C)C	106711498	AASJLFBFHJZNBB-IWIPYMOSSA-N	553.637	3.731	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222513159	JRFNQYDXUYMDSA-AREMUKBSSA-N	525.646	3.595	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	222562746	YPEGOWNJUBPTJD-SFHVURJKSA-N	576.046	3.609	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	222659137	DSDPWPNNUCWNOB-RUZDIDTESA-N	572.525	3.910	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222723116	GDVQPUYPSBMSDS-VWLOTQADSA-N	577.534	3.992	0	40	KHAB	
O=C(NCC1(c2ccccc2)CCOCC1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	223234042	SEMBFKUODXOQQY-UHFFFAOYSA-N	535.504	3.856	0	40	KHAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1)S(C)(=O)=O	223468710	GIAHZSYYNPDHMR-RUZDIDTESA-N	532.037	3.757	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223897917	GNITYKLXJHPTFX-IBGZPJMESA-N	521.630	3.987	0	40	KHAB	
Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c(C)c1	224369252	BOUPWPUFOJSBPN-UHFFFAOYSA-N	509.466	3.803	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	224532192	KIBSOTMINUODGW-HSZRJFAPSA-N	508.084	3.994	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224605575	WLLJBXIJEYOHDG-RUZDIDTESA-N	501.693	3.957	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224888518	JUDXDLYMPMKFRY-VWLOTQADSA-N	517.692	3.658	0	40	KHAB	
COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1	225079171	PHQUEFRUIGNRRB-SFHVURJKSA-N	512.584	3.548	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	225402894	LLQLIFILYYCTED-VWLOTQADSA-N	525.671	3.948	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1	225415067	GYDKIZBANNMROM-SFHVURJKSA-N	562.461	3.947	0	40	KHAB	
Cc1ccc(CN(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	226064305	QPHOZVYDOKNQLM-UHFFFAOYSA-N	590.167	3.983	0	40	KHAB	
COC(=O)[C@@H]1O[C@H](OCC(=O)[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]23C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257348884	JRECWWJZUGBDHM-ULVGDIQASA-N	692.799	3.856	0	40	KHAB	
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c2ccccc2O1	260746156	QIMYLNZKZBMJAJ-CUNXSJBXSA-N	568.095	3.894	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cc1C	408593824	OKKYWHDRUVWYLT-IBGZPJMESA-N	525.593	3.772	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1	408645837	MQEQETNDSGPMEA-UHFFFAOYSA-N	506.886	3.663	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OCC	408738012	HVUPPGPFYBAFJS-VLOXRPPESA-N	620.465	3.516	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(I)c3OC)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409031052	GDRRGZHXTDQADI-KGONEIDKSA-N	818.424	3.967	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409079306	KUDRFCHJCQPZSF-IDQDRXHYSA-N	547.427	3.561	0	40	KHAB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1I	409232354	QFGHYZAJZBXROW-CAOOACKPSA-N	570.336	3.657	0	40	KHAB	
O=C(O[C@H](C(=O)NCc1ccco1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)O)c1ccc(Cl)cc1	409388282	TXFDFWYXELHICQ-RBUKOAKNSA-N	506.294	3.738	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)OC(C)C)c(Cl)c3Br)C2=O)o1	409399633	KHRHXJCOJVRTDE-AUWJEWJLSA-N	585.791	3.914	0	40	KHAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(C5CCCC5)ccc41)CC[C@@H]3O)N(Cc1ccc(F)c(F)c1)C2	514287684	YBEOGSFAPCAKJZ-KNZZUVOKSA-N	583.676	3.803	0	40	KHAB	
COc1cc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)ccc1OCCCN1CCCCCC1=O	585279678	FLOZPTJTHBFXFW-LJAQVGFWSA-N	530.637	3.648	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(COC[C@@H]3CCCO3)cc2)CC(=O)N[C@@H](CC(C)C)C1=O	643584592	GNXJFKGXSANYRC-ASVWTAOFSA-N	650.817	3.739	0	40	KHAB	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H](O)C[C@@H]3OC[C@]3(OC(C)=O)[C@H]2[C@@H](OC(=O)c2ccccc2)[C@@]2(O)C[C@@H](OC(=O)[C@@H](O)[C@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	2060993692	RCINICONZNJXQF-MXSKOVSLSA-N	853.918	3.736	0	40	KHAB	
CCOC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)n2C	2717269	XNEKIAXVLCDFQW-OCOZRVBESA-N	501.630	3.722	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccncc2)c(C)c1	6195248	LYHZXCRCEOXQJZ-QHCPKHFHSA-N	514.611	3.541	0	40	KHAB	
CCOC(=O)Cc1csc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@H](C)CC5)n1	6547375	XRIOTWZKIDFNRM-LLVKDONJSA-N	502.647	3.757	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	8438629	RSVAVRYPELUSOI-LMTOTAIGSA-N	551.665	3.789	0	40	KHAB	
Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@]2(C)O4)no1	8672565	VNHKCEKJZJZVKW-XICLYOTNSA-N	539.032	3.765	0	40	KHAB	
COc1ccc2cc(-c3cc(C(=O)OCC(=O)N[C@H]4CCS(=O)(=O)C4)c4ccccc4n3)ccc2c1	8684878	FCZNWTSWQWTZQI-FQEVSTJZSA-N	504.564	3.524	0	40	KHAB	
COc1ccc(CN2C(=O)[C@H]3[C@@H](C(=O)Nc4ccc(OC)cc4)N4C=Cc5ccccc5[C@@H]4[C@@H]3C2=O)cc1	8969181	KVJDWPTYZIFSHS-CWTOASCOSA-N	509.562	3.854	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1	12476874	YFXKRDDKWIHXTQ-UPVQGACJSA-N	525.053	3.966	0	40	KHAB	
CCCCn1cnc2c1c(=O)n(CC(=O)c1cc(C)n([C@@H](C)COC)c1C)c(=O)n2Cc1ccccc1	13109890	PZTLNYWTBSDGAE-FQEVSTJZSA-N	505.619	3.717	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2cccc(Br)c2)cc1	13675219	OYKFLLGHTOIGPO-UHFFFAOYSA-N	508.482	3.945	0	40	KHAB	
CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)O)c1ccccc1	17057316	HHFGRBVNICWEBY-CAOCKLPOSA-N	514.582	3.733	0	40	KHAB	biogenic
CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)c1	32970876	HBDASQIUVZHJBP-SANMLTNESA-N	511.619	3.844	0	40	KHAB	
CC(C)[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	33937338	AJQHLEMOKARVOC-KCWPFWIISA-N	530.629	3.864	0	40	KHAB	
CC(C)c1ccc(C[C@]2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)NC(=O)N(c3ccccc3)C2=O)cc1	72330365	TYSSDOSRRAGTPQ-UCRLTYHRSA-N	538.648	3.903	0	40	KHAB	
CC(=O)OCOC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21	95696920	YDBUJZYYYBVSEF-UHFFFAOYSA-N	532.457	3.783	0	40	KHAB	
Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)s2)c1C	97961325	FYCCTTKDDDDSAQ-UHFFFAOYSA-N	531.685	3.923	0	40	KHAB	
CN(c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1)S(C)(=O)=O	100096903	BKBPPCITBRSCEP-MRXNPFEDSA-N	534.487	3.570	0	40	KHAB	
COc1ccc(OC)c([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)c1	100314221	CXDJKUQNCAXQFE-XMMPIXPASA-N	551.669	3.905	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccc(Cl)cc2)cc1OC	100413160	BSXCNBSEDSTWMO-HFZDXXHNSA-N	556.015	3.750	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccc(F)cc2)cc1	100840376	QABIIVOZIKWYRK-UHFFFAOYSA-N	603.727	3.554	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1	101109343	MKLPAYLHDZRLPE-PCEYSVKOSA-N	534.572	3.569	0	40	KHAB	
CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NCCOC)cc2)cc1	102611254	JFSOEUQWNYPVIL-UHFFFAOYSA-N	546.649	3.951	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCO[C@H](c4ccccc4)C3)c(=O)cc1[C@@H](NC(C)=O)CC2	108450613	CJQNIKSPKTXIOK-SVEHJYQDSA-N	587.673	3.875	0	40	KHAB	biogenic
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@H]1c1cccs1	111904073	DMPXBJPFZAVDPM-WNPPMXKSSA-N	518.616	3.711	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(NC(=O)c4ccc(S(=O)(=O)N5C[C@@H](C)O[C@H](C)C5)cc4)c3)cc2)C[C@H](C)O1	150634050	PBKNZHVMPIRWFE-SWIJEOLNSA-N	670.810	3.787	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	222942307	HHQQXSBOZLYOPP-SANMLTNESA-N	583.707	3.851	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223038404	WFPJGNCCMOBNMF-VWLOTQADSA-N	571.671	3.900	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223345436	YWXOCBFHYMJLGG-SANMLTNESA-N	557.116	3.729	0	40	KHAB	
CCOc1ccc(-c2noc(CNS(=O)(=O)c3ccc(OC)c(C(=O)N4CCCCCC4)c3)n2)cc1	223595703	WVQUCCAFWBLDPA-UHFFFAOYSA-N	514.604	3.639	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)Oc3ccc(Cl)cc32)cc1	224325320	PTSGHXKDQSQVAR-MHZLTWQESA-N	620.149	3.584	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224356619	WIIQBUVFJXEJDI-XPWALMASSA-N	500.039	3.847	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224479669	UXKHXZZCIHUSDV-FQEVSTJZSA-N	521.655	3.570	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	224716451	QTZDJYNVXIPBTF-SFHVURJKSA-N	554.507	3.556	0	40	KHAB	
O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	225000667	FTADIZWZLAGJCJ-XMMPIXPASA-N	514.003	3.772	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	225453836	KJJMEZDVLNGYQX-CYBMUJFWSA-N	551.290	3.685	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225623584	LBDFGYZYTONSHK-LAUBAEHRSA-N	512.047	3.967	0	40	KHAB	
Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)c1	225643445	DASWABZBHFFRAT-JWQCQUIFSA-N	500.632	3.713	0	40	KHAB	
O=C(NCCSc1nc(-c2ccccc2)n[nH]1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	226073294	ASSPMJJWSSLRKY-UHFFFAOYSA-N	550.504	3.543	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260717294	FUBMZXQMIKRELO-HXUWFJFHSA-N	503.665	3.527	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260818007	WZAXTUJURZIKFH-LJQANCHMSA-N	550.519	4.000	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c2ccc(F)cc2)cc1	260834459	MCUGZYVCJAZXPS-QGZVFWFLSA-N	500.548	3.678	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	260986103	OZGCASXHUVAUBQ-URXFXBBRSA-N	517.692	3.800	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)N1CCN(c2cccc(Cl)c2)CC1	408598026	YXBLZRXBOMKCRI-UHFFFAOYSA-N	512.459	3.942	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	408602882	BDTLVHDQRNCWCX-UHFFFAOYSA-N	575.437	3.852	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OC(C)=O)c4)c(=O)n32)c1	408766563	CZHSYORNTKHPIJ-ZGOFBEGVSA-N	539.613	3.808	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	408831469	OAPPZYOZDNWAHE-XJAMQDAASA-N	607.468	3.586	0	40	KHAB	
Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)S(C)(=O)=O)c1	408927298	UZIDLTSIFZZCBF-UHFFFAOYSA-N	501.630	3.817	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(Cl)c1OC	409020948	WCGCVLRONNDWIV-XSFVSMFZSA-N	501.992	3.742	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2cccc(Br)c2)cc1	409024237	CEJSTBQHMXVOMQ-UHFFFAOYSA-N	502.390	3.690	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1I	409250088	PNMQMIWRAPWXPG-LICLKQGHSA-N	632.192	3.931	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(Br)cc1O	409274316	VSYULZINDBPINO-OCKHKDLRSA-N	503.374	3.785	0	40	KHAB	
O=C1CCCCCN1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)c1	585281697	PFJJSQIJLDAXNQ-XCZPVHLTSA-N	517.066	3.888	0	40	KHAB	
COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCP(=O)(O)O	616568231	NTBISXIRWIJPLV-UHFFFAOYSA-N	588.716	3.828	0	40	KHAB	
CNC(=O)C12CCCCN(C(=O)c3cccc4[nH]ccc34)CCOc3ccccc3C(=O)N(CC1)CC2	643574267	MCTKWVCJXSEPBO-UHFFFAOYSA-N	502.615	3.841	0	40	KHAB	
COc1ccc(CCC(=O)N2CCCCC3(CCN(Cc4ccccc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)c(OC)c1OC	643578543	FYMHHYUHFYTVSE-WUFINQPMSA-N	612.764	3.595	0	40	KHAB	
Cc1ccc(NC(=O)CN2CCC3(CC=CC[C@H]4COCC[C@H]4NC(=O)[C@H](CC(C)C)NC3=O)CC2)cc1F	2037879480	YWVVMEDRYGNYQY-DFCKQENNSA-N	542.696	3.557	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2F)C(=O)Cn2nnc(-c3cccs3)n2)cc1	887684	XJXSMIFAADHLRU-GJZUVCINSA-N	548.644	3.914	0	40	KHAB	
O=C([C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCN(C(=O)[C@@H](c2ccccc2)N2C(=O)c3ccccc3C2=O)CCOCC1	4018424	RWQIJERWXRSCCQ-KKLWWLSJSA-N	700.748	3.765	0	40	KHAB	
O=c1nc(C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]c2c1nnn2Cc1c(F)cccc1Cl	6173216	HDSKKFXCAYXEAF-UHFFFAOYSA-N	570.956	3.943	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H](c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2	8677560	VOBHTYDNTQILHA-MUUNZHRXSA-N	582.642	3.969	0	40	KHAB	aggregator
Cc1c(Cl)ccc2sc(N3CCN(C(=O)[C@H]4CCCN4S(=O)(=O)c4cccs4)CC3)nc12	10187123	OVGVHEIZBPTEAH-MRXNPFEDSA-N	511.094	3.822	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2cccs2)cc1	12482762	YWYVOSJDERBJPH-RLWLMLJZSA-N	519.627	3.567	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1OC	13028750	AGNLDGZWPJZSDV-NDEPHWFRSA-N	537.661	3.894	0	40	KHAB	
COC(=O)c1c(COC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)NC(C)C)c2)nc2ccccc2c1C	13096246	PQKOJHHTPAKKFO-ACCUITESSA-N	512.584	3.782	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4)CC3)cc2c1	20080115	GNKDLTUKWWZTCO-MHZLTWQESA-N	525.588	3.622	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@H](C)N2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2c1CC[C@@H](C)C2	22921006	FDNJXZBLQQCJPX-MSOLQXFVSA-N	513.660	3.923	0	40	KHAB	
CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3ccccc3O)CC2)c1	33002128	HDKFWRNIDAZBOO-UHFFFAOYSA-N	503.983	3.972	0	40	KHAB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1	33659846	JFUPFZVPLGOWBQ-FCYPAOMHSA-N	500.620	3.934	0	40	KHAB	
COC(=O)Cn1c2c(sc1=O)[C@@H](c1cc(OC)c(OC)c(OC)c1)CC(=O)N2c1cccc(Cl)c1	66089758	IYKBGEWKXQDVPL-MRXNPFEDSA-N	518.975	3.962	0	40	KHAB	
Cc1sc2nc(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)n(Cc3cccnc3)c(=O)c2c1C	97945411	OHLWFOBIAMXJGZ-UHFFFAOYSA-N	525.681	3.898	0	40	KHAB	
CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1	98005924	ABRHIFHIZPRUHT-DEOSSOPVSA-N	572.131	3.657	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)Cc2nnnn2Cc2ccc(F)cc2)cc1	100373388	VQEQPWVPVPZVAM-UHFFFAOYSA-N	528.544	3.642	0	40	KHAB	
CCOc1ccccc1N1C[C@@H](C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccccc3OC)c2)CC1=O	103011883	AZSWSXZFUXPTHX-NRFANRHFSA-N	594.690	3.723	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	105498696	KIXSYKCPZYADJL-LJJBLSSYSA-N	557.466	3.968	0	40	KHAB	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=S)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	205277753	VEYJOLJIOJKZRE-YULOIDQLSA-N	562.644	3.551	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	222702470	YVBGOZZLJVGAKD-AWEZNQCLSA-N	520.866	3.885	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	222839344	WVSDIZWDAQVKIJ-XMMPIXPASA-N	517.692	3.917	0	40	KHAB	
COCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223037208	PGPWVUXGMFJMHV-SSEXGKCCSA-N	577.747	3.853	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223076970	PPOKRESRLSRIFU-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	223220613	AUSWTMDZPPILDC-OALUTQOASA-N	568.534	3.946	0	40	KHAB	
CC(C)Sc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)s1	224093258	BFCMPJKZSWNERW-UHFFFAOYSA-N	519.512	3.982	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224218967	XUTWAODTNGJZRU-QGZVFWFLSA-N	514.475	3.949	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224452070	WEFBNZPLZZKCPI-IBGZPJMESA-N	518.438	3.842	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224580720	WMEXKDYOATUNHD-DEOSSOPVSA-N	545.702	3.644	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224736942	ISARZCRGRCXJLS-QFIPXVFZSA-N	517.692	3.883	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1	224803255	GYGPHVCGNVFUMU-NDEPHWFRSA-N	551.709	3.934	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224876867	XUUODVGKXRDCBG-QGZVFWFLSA-N	513.582	3.594	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225015542	UVDCAKMMVGZMCM-XMMPIXPASA-N	545.702	3.726	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	225183845	GRKRSXIVNHHWAI-OALUTQOASA-N	524.083	3.837	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225308117	JBAYKWWIXWIIBH-VWLOTQADSA-N	515.676	3.718	0	40	KHAB	
O=C(C[C@@]1(COc2cccc(Cl)c2)CN(S(=O)(=O)Cc2ccccc2)CCO1)N1CCCCC1	257250027	JKSHHRRHTUPIOE-VWLOTQADSA-N	507.052	3.722	0	40	KHAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1	257264055	LSSPANRWSHNAAU-AREMUKBSSA-N	538.085	3.802	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nnc(SCc4ccccc4)s3)C2)cc1	260805348	AZHZMVJAWSLXRN-KRWDZBQOSA-N	504.659	3.878	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260818372	VOKZUELACIAURI-GOSISDBHSA-N	522.067	3.591	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)c1	260920711	HCZQMQWDLRRIEN-MUUNZHRXSA-N	551.709	3.874	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	260985099	OXCZSLBWOQRXHY-GCJKJVERSA-N	568.534	3.946	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	408588522	DAKBONBZGGZPOW-JOCHJYFZSA-N	507.656	3.604	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1	408650140	ASPIJHFTHQVEQB-KRWDZBQOSA-N	517.376	3.797	0	40	KHAB	
CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(OC)cc3OC)CC2=O)cc1	408667482	UCLMDHOUULHRLY-IBGZPJMESA-N	512.559	3.586	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccccc1	408753937	CPDMGAMHXNELGU-FGSNJIQSSA-N	512.587	3.650	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3OCC)c(=O)n2[C@@H]1c1ccc(C)cc1	408832337	RXBDSHNXGQDMKZ-XSZPGNIMSA-N	506.624	3.904	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408975514	LIVYFIRHNRCUDS-VLOXRPPESA-N	573.465	3.674	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@H]1c1ccc(Br)cc1	409000218	MYVQWZMXYPNUSR-BXBOZWQASA-N	552.244	3.916	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409024781	WORAHTYXHURJNF-CMYPOMNDSA-N	591.867	3.678	0	40	KHAB	
CCOC(=O)COc1c(I)cc(I)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	409044675	ORFNYIFBRZBXPS-AGIMELGASA-N	758.372	3.949	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C4\C(=O)Nc5ccc(Cl)cc54)c(=O)n32)c1	409117470	NUPPBVZPIATHNY-MYXKAAJQSA-N	557.031	3.858	0	40	KHAB	
COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O	409147985	XOECFYUHKCVMDP-DEDYPNTBSA-N	532.416	3.969	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1	409168950	OECSFSBPGQJBFY-YISBGNHJSA-N	655.798	3.895	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC(F)F)cc4)c(=O)n32)cc1	409176207	YSRADIUMDZJEKR-IMEWXKHHSA-N	514.550	3.797	0	40	KHAB	
O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1cccc(Br)c1)c1ccccc1	409376399	AMXDKVHDBSESEG-WOJBJXKFSA-N	512.312	3.923	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)cc(C)cc2[nH]c1=O	1375314	NFSRWBZMGUFUSI-HSZRJFAPSA-N	532.601	3.577	0	40	KHAB	
Cc1cccc(-n2nc3c(c2NC(=O)c2ccccc2I)CS(=O)(=O)C3)c1C	3009500	DIOVVSWBXSIPMR-UHFFFAOYSA-N	507.353	3.774	0	40	KHAB	
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(I)cc(I)c1I	8432739	SVIZERKEJVKUDA-UHFFFAOYSA-N	630.949	3.922	0	40	KHAB	
Cc1cccc(Cn2cnc3c(cnn3CCNC(=O)c3c(-c4ccccc4Cl)noc3C)c2=O)c1	9016196	DIPNMXKZVPUPAI-UHFFFAOYSA-N	502.962	3.997	0	40	KHAB	
O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1ccc(OC(F)(F)F)cc1	9519643	WEDAOVMYARZLAI-UHFFFAOYSA-N	509.506	3.575	0	40	KHAB	
COC(=O)c1sc(-n2cnc3cc(OC)c(OC)cc32)cc1OCc1ccccc1S(C)(=O)=O	11906990	NZWZZGFHQVULFS-UHFFFAOYSA-N	502.570	3.873	0	40	KHAB	
COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)[C@H]2COc3ccccc3O2)cc1OC	12541164	BIVSRTCJJSIUPL-FDDCHVKYSA-N	508.552	3.826	0	40	KHAB	
CCOc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1	20235729	KIZMOWJCHOAYIL-UHFFFAOYSA-N	507.656	3.933	0	40	KHAB	
COC(=O)c1cc(OCc2cc(O)cc(COc3cc(C(=O)OC)cc(C(=O)OC)c3)c2)cc(C(=O)OC)c1	72099476	USUINPRIDFWVMZ-UHFFFAOYSA-N	538.505	3.697	0	40	KHAB	in-vitro
CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4ccc5c(c4)OCO5)n3-c3ccccc3)ccc21	96019836	ZUHYIAMPCQLDMN-UHFFFAOYSA-N	534.619	3.960	0	40	KHAB	
CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)n2-c2ccccc2OC)s1	97961647	ISTVYWAYLQLIMX-UHFFFAOYSA-N	676.872	3.931	0	40	KHAB	
O=C(COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	97979415	HQJQLRQPWHCSOM-CJLVFECKSA-N	530.599	3.631	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2Cl)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1	100341435	DKGJDXMYZSXFHU-QDPGVEIFSA-N	612.104	3.558	0	40	KHAB	
CCc1ccc2c(c1)[C@@]1(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@H]31)C(=O)N2	101390507	XAGUWEUGOILZHF-WPQKMFINSA-N	547.615	3.856	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCN2C(=O)c3ccccc3C2=O)ccc1N1CCCC1	103036868	LGNQFUALLYFDRH-UHFFFAOYSA-N	548.621	3.721	0	40	KHAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)c1	103091733	NLMNPDIPWJKRJN-UHFFFAOYSA-N	530.578	3.645	0	40	KHAB	
COc1ccc(CNC(=O)COC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)cc1OC	103092254	HKTJONPQDVKATH-UHFFFAOYSA-N	547.029	3.651	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	215979148	IXTQGQJCZPFDQE-UHFFFAOYSA-N	569.636	3.682	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1	222590117	DLWLFJZDOKZCAP-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCCCOC(C)C)cc1	222795118	UDIVRRQJYAZQLD-OAQYLSRUSA-N	552.137	3.919	0	40	KHAB	
C[C@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222855584	OUWIHXPMORHMFY-OAQYLSRUSA-N	604.100	3.613	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223107462	CARPKWKCWJSUMU-HHHXNRCGSA-N	521.683	3.791	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223116464	RBEWQVOYIKNEFV-NDEPHWFRSA-N	550.725	3.692	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223300638	RSXQNMDYIRXPKV-IBGZPJMESA-N	530.474	3.630	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223601416	IBHUIQYSPCRMJJ-DEOSSOPVSA-N	533.691	3.582	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223733144	FDZIEJBZBQHIDJ-HSZRJFAPSA-N	531.675	3.604	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCN1C(=O)c2ccccc2S1(=O)=O)[C@@H](Cc1ccccc1)C(=O)NC(C)C	224789508	RCXHNBGYLKPFFK-SANMLTNESA-N	547.677	3.694	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224938323	DABKGJBBBGYDGG-NRFANRHFSA-N	515.676	3.636	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225190361	WSLZHIXXZIJTFE-SFHVURJKSA-N	594.528	3.810	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225519412	WIUOFBYISPIYHD-REWPJTCUSA-N	513.660	3.642	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225565670	WLPITOGRJXYZJK-HNNXBMFYSA-N	518.438	3.840	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225706434	DAGCVPIZXUUVPK-NRFANRHFSA-N	524.481	3.547	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260785077	KIHKZOZPZWEEED-JOCHJYFZSA-N	529.703	3.760	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc4c(c3)sc(=O)n4C)Oc3ccc(C)cc32)cc1	260897678	OPXNEQZKHGKFHC-JOCHJYFZSA-N	509.609	3.812	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	260972492	AANNWMSBXJTMTF-PMACEKPBSA-N	521.655	3.713	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(I)cc1	408602127	CJFWLLNXYFCNDN-UHFFFAOYSA-N	555.438	3.712	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1	408625450	VEMGSNIEHVZLLX-UHFFFAOYSA-N	540.594	3.801	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21)Nc1cccc(O)c1	408673564	SYVFSNSJAJRPGD-VUUXHMSQSA-N	503.352	3.730	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3ccc(-c4cccc(C(=O)OC)c4)o3)c2=O)=N1	409030766	HTRBHJOUFWKXMZ-ZMIGGIFCSA-N	528.586	3.845	0	40	KHAB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1Br	409164821	OGTNYAHAGHYRGD-VCHYOVAHSA-N	519.373	3.984	0	40	KHAB	
COc1cccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](CC(C)C)NC(=O)C2)c1	643556667	OFRWOGNFYCTTQZ-OAQYLSRUSA-N	516.038	3.924	0	40	KHAB	
Cc1cc(OC[C@@]2(O)CN(Cc3cccc(OCCCn4ccnc4)c3)CC[C@@H]2O)cc(C)c1Cl	2037946899	VVFOHCLPAFSJFQ-BDYUSTAISA-N	500.039	3.999	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1	886064	GEXICBIGOSLAMB-MHZLTWQESA-N	560.586	3.985	0	40	KHAB	
COc1ccc(CCN(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)Cc2nnnn2C(C)(C)C)cc1OC	1373606	SXWDQKIQVLYFGC-UHFFFAOYSA-N	536.633	3.549	0	40	KHAB	
Cc1cc(NC(=O)NC(=O)c2ccccc2NC(=O)CN(C)C)ccc1Oc1ncc(Br)cn1	1633846	CJKOIHGIEJMVKX-UHFFFAOYSA-N	527.379	3.802	0	40	KHAB	
COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2cccc(S(=O)(=O)N3CCCC3)c2)o1	3279003	ZBKLMKIGWUSDIR-UHFFFAOYSA-N	525.608	3.842	0	40	KHAB	
CC(C)C[C@H](CO)NC(=O)C[C@@H]1c2nc(-c3cccnc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4260561	VKVMYFURPCLUCL-YAMABYNBSA-N	501.693	3.534	0	40	KHAB	biogenic,in-vitro
COc1ccc(N(C(=O)c2ccccc2F)[C@@H]2CS(=O)(=O)C[C@@H]2OC(=O)c2ccccc2F)cc1	4422738	JUACYRQXPAQUPI-PKTZIBPZSA-N	501.507	3.643	0	40	KHAB	
Cc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCc3ccccc3)c(=O)c3ccccc32)c(C)c1	8593696	ZEVJCWSINCAOKT-UHFFFAOYSA-N	526.637	3.948	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21	12479865	YFNOCLYEZVYMIA-AJTFRIOCSA-N	501.562	3.636	0	40	KHAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1	12586775	UMTXMZMFQQHLPP-UHFFFAOYSA-N	507.593	3.812	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1)c1ccc2c(c1)OCCO2	14396223	WRJLHIBHIPJQFB-LJQANCHMSA-N	523.611	3.744	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)NCCSCc1c(Cl)cccc1Cl)c1ccc2c(c1)OCO2	14401274	ITAOVFANUHPPHP-UHFFFAOYSA-N	505.445	3.928	0	40	KHAB	
COc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(CCc4ccccc4)c(=O)[nH]c3=O)N2)cc1	15304776	TZXHTUOZLMKFKJ-UHFFFAOYSA-N	512.410	3.980	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2cc(Cl)ccc2C)CC1	20083311	JVELGIDAIQYPMX-VWLOTQADSA-N	522.053	3.651	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O	96019812	LSNGLHMDEGWDCZ-XKZIYDEJSA-N	546.992	3.998	0	40	KHAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CCn4nc(C(F)(F)F)c(Cl)c4C4CC4)[C@H]3SC2)s1	97948866	CKRQORNBQAQCQR-FZKQIMNGSA-N	609.077	3.514	0	40	KHAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CCn4nc(C(F)(F)F)c(Cl)c4C4CC4)[C@@H]3SC2)s1	97948867	CKRQORNBQAQCQR-ACJLOTCBSA-N	609.077	3.514	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)cc1	100335334	CSOQIUXIPHBBIF-FREGXXQWSA-N	541.652	3.856	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(OC)c(OC)c1	100335814	VVXAHJSNMOYJBA-JHOBJCJYSA-N	573.650	3.522	0	40	KHAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2cc(C)ccc21	100876063	XZSOPVAIXTUMCU-GUBHCJHISA-N	515.657	3.592	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105497165	MBQYOXGWPMODMP-IZBTWGKQSA-N	601.475	3.503	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)ccc1OCC(=O)N1CCOCC1	106726594	VRFFTOGMWZAPQS-BKUYFWCQSA-N	547.427	3.932	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@@H]1c1cccs1	111904071	DMPXBJPFZAVDPM-HVQRGMKJSA-N	518.616	3.711	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	222879632	OMDDOUURRGKRMP-MUUNZHRXSA-N	551.709	3.936	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223102176	ABZMTALOTMHBTQ-AREMUKBSSA-N	537.682	3.546	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223124119	QYINIDIIYJNKEX-HHHXNRCGSA-N	521.683	3.864	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223243030	NHPJXTQILRKLGO-MHZLTWQESA-N	551.709	3.854	0	40	KHAB	
COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1OC	223463466	VVZUAAGLHWNUFN-SSEXGKCCSA-N	549.643	3.604	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(Cc2ccc(Cl)cc2F)CC1	224350248	JABIDRNRXYSUEQ-UHFFFAOYSA-N	524.058	3.671	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224373671	FLPHQNGDTUVSAK-IBGZPJMESA-N	518.438	3.842	0	40	KHAB	
Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)S(C)(=O)=O)c1	224515786	OOTOLFJJGQRTQH-UHFFFAOYSA-N	557.694	3.543	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224653355	GGMYWUWWBMCMJI-DEOSSOPVSA-N	545.702	3.850	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224682303	VUJAFNCPVDBASV-KRWDZBQOSA-N	554.482	3.830	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	224695805	GCLUQCAQFVPKPE-HXUWFJFHSA-N	503.640	3.848	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224717966	IIUXICQOKNXFRY-FQEVSTJZSA-N	503.640	3.766	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224826975	MKNJDRVMCBWCSY-INIZCTEOSA-N	544.899	3.812	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)C[C@@H](NS(C)(=O)=O)c4ccc(OC)cc4)cc32)cc1	225953385	KIIAXCWVGIXKAX-XMMPIXPASA-N	523.611	3.526	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260827826	ZCLCNXXLDFZFOT-LJQANCHMSA-N	566.120	3.989	0	40	KHAB	
Cc1cccc(N(Cc2ccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc2)S(C)(=O)=O)c1	260915096	CLLJVYUXWOQUKW-LJQANCHMSA-N	500.642	3.856	0	40	KHAB	
COC(=O)c1cc(NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc(C(=O)OC)c1	408584728	UGMPGINBXPWGTE-GOSISDBHSA-N	524.595	3.871	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(=O)(=O)c2ccccc2)cc1	408627926	ROAYNANPDXKPJN-UHFFFAOYSA-N	530.606	3.854	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(C)c1Br	408683098	HKIJVRKWLOFRDF-PDVDRFNYSA-N	551.437	3.966	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc(C)c1Br	408683980	NWWHCQNZFYIFDX-OSEOCOMQSA-N	505.409	3.603	0	40	KHAB	
COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCc1ccc(C(=O)O)cc1	408966546	NDORABXTZHYYND-MTJSOVHGSA-N	519.485	3.643	0	40	KHAB	
CCOc1cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc(I)c1O	409061504	DPOBJXGCYHWINV-YVLHZVERSA-N	568.389	3.552	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC)c(Br)c1)C(C(=O)OCC)=C(C)N=2	409087360	CGOKXXSDCCVAAM-MLJBDGAYSA-N	615.502	3.511	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C4\C(=O)Nc5ccc(Cl)cc54)c(=O)n32)c(OC)c1	409111544	AWLKWGKBRQYNGW-ULWNEYHBSA-N	587.057	3.867	0	40	KHAB	
O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1	514391509	JWEVYCSMGCHRDX-UHFFFAOYSA-N	525.539	3.983	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1)S(C)(=O)=O	659736	SUDUPFWFNPFMMQ-UHFFFAOYSA-N	531.656	3.908	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@@H]2CCCO2)cc1Cl	1222187	XKSWZXUQCIXCPT-SFHVURJKSA-N	504.992	3.631	0	40	KHAB	
O=C(Nc1ccc2c(c1)OCO2)[C@H](c1ccccc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21	1419172	MJCJECVJOYHOIS-NDEPHWFRSA-N	520.549	3.964	0	40	KHAB	
COc1ccc(Cc2nn3c(=O)/c(=C/c4cn(-c5ccccc5)nc4-c4ccc5c(c4)C[C@H](C)O5)sc3nc2=O)cc1	1894008	ZYSHTCGCWLMLBB-JTOGBTRBSA-N	575.650	3.834	0	40	KHAB	
CN(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N23)cc1	2968584	WJRJMGDMDIBLLD-HSZRJFAPSA-N	584.658	3.518	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc2c1=O	3370205	TXFJDZAIESJMDJ-UHFFFAOYSA-N	526.615	3.814	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1ccc(Cl)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N	6134454	BQGXDGHWPYLIHI-IBGZPJMESA-N	504.012	3.617	0	40	KHAB	
O=C(O)COc1ccc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1I	9845978	XWOWOKDSMIUOQS-OVCLIPMQSA-N	512.687	3.501	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1cccc(OC)c1	12285317	WXXBOFFMKKWYIR-GJISQHIDSA-N	500.576	3.846	0	40	KHAB	
C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)NC(=O)NC1CCCCC1	12546633	MYFBAXJVDOSDCQ-CYBMUJFWSA-N	514.025	3.906	0	40	KHAB	
CCCCNC(=O)CSc1nc2ccc(NC(=O)CSc3nnc(NC(C)=O)s3)cc2s1	13879922	FBSMJELOLDBQIA-UHFFFAOYSA-N	510.692	3.845	0	40	KHAB	
COc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	20011311	QSQJPSVCQBYLAH-SFHVURJKSA-N	514.600	3.794	0	40	KHAB	
O=C(NCCN1CCOCC1)/C(=C\c1cccc2ccccc12)NC(=O)c1ccccc1Br	20024076	UZBSOMYRULHALR-HKOYGPOVSA-N	508.416	3.822	0	40	KHAB	
COc1ccc(Cl)cc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Cl)s2)c(N)n1	45925062	FLBXJLWUIVXTAO-UHFFFAOYSA-N	505.430	3.999	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3F)S(=O)(=O)c3ccccc3)cc2)n1	59853430	MQMXWWNTRDSVIV-UHFFFAOYSA-N	569.640	3.867	0	40	KHAB	
O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F	66165842	NIVSAXFCERIKKP-FQEVSTJZSA-N	545.605	3.672	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1ccccc1OC	100746189	HGTIQWVEUSAMIN-GJFKPFFXSA-N	544.585	3.765	0	40	KHAB	
Brc1ccc(N=P(c2ccc(N3CCOCC3)cc2N2CCOCC2)(N2CCOCC2)N2CCOCC2)cc1	102939313	MANXGKHGFJAZLN-UHFFFAOYSA-N	620.529	3.775	0	40	KHAB	
C[C@H](c1nnc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)n1-c1ccc(F)cc1)N(C)C	103121837	UQGIZWDJIKGZLL-CQSZACIVSA-N	541.074	3.664	0	40	KHAB	
C[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	108823459	XIVGYVMRZLEKOR-CXQPBAHBSA-N	536.695	3.731	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(Br)cc2)cc1	108881377	CUEPNSWVUGLYOK-UHFFFAOYSA-N	608.536	3.612	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	222460059	OBKCAQXEWASHMP-RUZDIDTESA-N	528.074	3.801	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222564485	VGRBACIWQKAXAC-GOSISDBHSA-N	548.036	3.846	0	40	KHAB	
C[C@@H](C(=O)NCCC1=CCCCC1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222704965	JABZPCOBVQXUPW-QHCPKHFHSA-N	511.688	3.872	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	222878019	HKRMTWHNGIYNRX-NDEPHWFRSA-N	551.709	3.936	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223100119	JOLSJJJBVUXRHY-RUZDIDTESA-N	572.525	3.991	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223398737	BRYKOULAMXUATA-SANMLTNESA-N	557.644	3.592	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223753987	LQRZUQJMFOPJCX-MUUNZHRXSA-N	551.709	3.800	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223906534	OEMTUYKIDLRJOK-MRXNPFEDSA-N	589.350	3.921	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224056359	MPSOOFWYWLXOOK-SFHVURJKSA-N	522.067	3.591	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	224135546	HCHNNNWFYOSSCC-SFHVURJKSA-N	568.534	3.864	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224695466	IMBBRHNEFOHLTA-QFIPXVFZSA-N	541.089	3.672	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225037952	ALEHBLZMMIDYGP-XZOQPEGZSA-N	516.708	3.557	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225401994	MQMMFHWSAUPLOT-JOCHJYFZSA-N	524.083	3.757	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	225581799	NKVCNEDKIYRAPX-HHHXNRCGSA-N	521.683	3.764	0	40	KHAB	
O=S(=O)(NCCN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)c1ccc(Cl)c(Cl)c1	231430266	WRRFRXMZRKQQBF-UHFFFAOYSA-N	547.313	3.585	0	40	KHAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]43)[C@H]12	245229092	MYARFUYQQBTIGY-XWWMBOKLSA-N	528.652	3.563	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	260714265	BSSVACPWWKPZDG-PQHLKRTFSA-N	579.719	3.522	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260759629	FMXKATKKOJZLSE-LJQANCHMSA-N	506.068	3.891	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1	260774413	XCHATYLPQAWJNN-HSZRJFAPSA-N	567.708	3.884	0	40	KHAB	
Cc1ccccc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(Cl)cc1	408549559	ZWUAJMRSLQGKPL-UHFFFAOYSA-N	542.057	3.917	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)N1CCN(C/C=C/c2ccccc2)CC1	408586933	AFIBIWRUMYEPNN-JXMROGBWSA-N	518.079	3.751	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1Br	408690572	VYHFVWAETCWOOZ-RAGBBULCSA-N	537.410	3.658	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408825717	FHWGWIGJOKXMGW-JKALPCAWSA-N	550.942	3.765	0	40	KHAB	
CCN(CC)c1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)o1	408944434	MLGLIXVQEYTDJL-DUBROFONSA-N	516.019	3.509	0	40	KHAB	
O=C(Nc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	408993780	XLOVZBIQQWXPSY-FQEVSTJZSA-N	506.365	3.820	0	40	KHAB	
CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n21	409018466	VAVYIKWVQYMASO-OGRZUZBBSA-N	566.676	3.539	0	40	KHAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N4CCOCC4)c4ccc(Br)cc34)N(CC(=O)OC)C2=S)cc1	409146404	SNCPBAQPAWDGNN-QFEZKATASA-N	641.544	3.809	0	40	KHAB	
CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)n2CC)c1	409351464	WMVHBCZLKFHNRQ-UHFFFAOYSA-N	511.604	3.534	0	40	KHAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1	409354269	BFWXAXUSQUIEBD-UHFFFAOYSA-N	514.047	3.888	0	40	KHAB	
CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccccc2)CCC(=O)N[C@@H](Cc2ccccc2)C1=O	1615161573	VWZHNYOBMUFMEV-CONSDPRKSA-N	628.770	3.899	0	40	KHAB	
CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	6190808	KQHAZBKTABJSKB-OFNKIYASSA-N	539.633	3.770	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3nc4c(s3)CCCC4)o2)cc1	6512062	TWRHYTOBWZQKPF-UHFFFAOYSA-N	507.663	3.833	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1	6601392	VMJFWLKPNCVXJT-QFIPXVFZSA-N	527.622	3.912	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(I)c3O)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	8407894	PXTZYKZMYDVBHH-UIHGZKEASA-N	669.291	3.600	0	40	KHAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C)cc3C)cs2)cc1	9354685	BJURWKHAFMYESH-UHFFFAOYSA-N	503.646	3.963	0	40	KHAB	
CC(C)CNc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc2ccccc2c1	13525052	QOSFOORDSIVNAK-UHFFFAOYSA-N	503.646	3.729	0	40	KHAB	
Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)S(C)(=O)=O)c1	13677420	XFWNVQQBIPMJSW-UHFFFAOYSA-N	527.668	3.998	0	40	KHAB	
COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1	22230308	ROMBTKSKWSFVDP-OAQYLSRUSA-N	511.566	3.524	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1	22837522	CJKLGMVQFROHLW-PRWBYUBPSA-N	513.413	3.569	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22869266	XUFCOFVRLKZBJG-NDEPHWFRSA-N	557.655	3.664	0	40	KHAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	57589582	FJESRJBHTXRBDN-VWLOTQADSA-N	518.593	3.629	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	59418422	NSCLFZDVXAUABD-LMSRTUJASA-N	514.603	3.969	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1Cl	59851941	PPOPZKKGTCQQPL-UHFFFAOYSA-N	594.111	3.629	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	60015831	MYDGTAUAQLIXSG-UHFFFAOYSA-N	543.667	3.622	0	40	KHAB	
CC(C)C[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O	100775138	MKUWTLUBAZBQTF-GSPCLOLRSA-N	517.667	3.661	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@H]2SC(Nc3ccc(C)cc3C)=C(C(=O)N[C@@H](C)COC)C2=N)c1	101961391	BXVOMTKLGQDGTR-DFBJGRDBSA-N	587.768	3.882	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1	102138556	QGPRKBLEGWDCLR-SFHVURJKSA-N	543.041	3.957	0	40	KHAB	
O=C(CSc1nc2cc3c(cc2c(=O)n1CCC(=O)N1CCN(c2ccccc2)CC1)OCO3)Nc1ccc(F)cc1	102755493	MNVREOAASOHWEN-UHFFFAOYSA-N	589.649	3.734	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2[C@@H]1c1ccc(C)cc1	105511830	BXXMPMXJEWGGFE-HSELDNCXSA-N	541.423	3.598	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccccc1	109796751	ZYQHUUQMNPLJJO-UHFFFAOYSA-N	567.487	3.501	0	40	KHAB	
C[C@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)N[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2	195530266	PAYASKFREBQNNI-AXYAUJGNSA-N	554.738	3.708	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)cc2)cc1	215942410	BLDAXCVGKSVMCX-UHFFFAOYSA-N	551.650	3.972	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222733983	PBMLFRVDHCZIMP-JOCHJYFZSA-N	543.517	3.938	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3nnc(SC(C)C)s3)Oc3cc(C)ccc32)cc1	222803442	NBPGCZLVPDCQDU-IBGZPJMESA-N	520.658	3.951	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	222942576	QXBJYGRLGXYFTO-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223078158	QZGSFYPHTLDKDR-KRWDZBQOSA-N	542.471	3.688	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	223425630	OBPFEBCPACZBIF-SANMLTNESA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223744932	FJDADSROXRUMPE-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224089843	SHLAUGRQMIKFDF-KRWDZBQOSA-N	514.475	3.949	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224394707	LJTLRUGENSUFPK-RUZDIDTESA-N	546.709	3.922	0	40	KHAB	
COc1cc(C)c(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C(C)C	224422496	JIVNCLWXUXSNJE-UHFFFAOYSA-N	510.678	3.659	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224512085	WZJIIGJNRWDVBU-OAQYLSRUSA-N	505.656	3.604	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224537621	HMIBWHRTNPYBRE-AREMUKBSSA-N	643.759	3.868	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224751360	QMPBGDREBVKPSW-QFIPXVFZSA-N	556.498	3.934	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225309448	JOONIAQXMJVCSW-VWLOTQADSA-N	575.728	3.735	0	40	KHAB	
COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)ccc1NS(C)(=O)=O	225421786	HJQACXMMHDCBGF-NWVWQQAFSA-N	527.672	3.619	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225573687	QDQQZWFFFILJLV-ZJSXRUAMSA-N	545.702	3.992	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	225690022	LJTGJZVRHYRUHX-QHCPKHFHSA-N	627.760	3.901	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1C	226084779	NONFTZMNYGTMBL-GIGWZHCTSA-N	577.703	3.557	0	40	KHAB	
C[C@@H](OC(=O)[C@@H](CC(N)=O)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)C(=O)c1ccccc1	408659147	OUJCIWNAQFHJKA-LNCUZRCLSA-N	591.447	3.638	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408905826	FHZWWJIFPPPAPB-FGGAIWKESA-N	557.466	3.968	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1	408921454	CDFFWODIZRRWDE-QKSFETHESA-N	506.624	3.984	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c2=O)=N1	409045409	IPZOVRMIFSIZSV-DLBLZJNESA-N	514.559	3.757	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409076827	BJSVMOHRXOGBAX-XOBACGFXSA-N	617.518	3.985	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1	409134429	SORPYNPCTCVEBH-UDWIEESQSA-N	546.985	3.521	0	40	KHAB	
COc1ccccc1OCC(=O)N1CCCN(C2CCOCC2)CCCN(C(C)=O)c2ccccc2C1	643579663	GUDQXNQODRUKIU-UHFFFAOYSA-N	509.647	3.731	0	40	KHAB	
Cc1ccc(NC(=O)CN2CC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)c(C)c1	1615125710	GLPBXGOLUMJOGU-BKHJTQGXSA-N	572.750	3.923	0	40	KHAB	
O=C(NC1CCCCC1)[C@H](c1ccccn1)N(C(=O)Cn1nnc(-c2ccccc2)n1)c1ccc2c(c1)OCO2	905806	BBEVXXJKJANHFZ-MHZLTWQESA-N	539.596	3.687	0	40	KHAB	
O=S(=O)(NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2F)cc1	933748	ZWUSXKZOSVHUHO-JOCHJYFZSA-N	518.632	3.674	0	40	KHAB	
CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1	4176869	RSJNFSKOGPZUPK-RUZDIDTESA-N	569.703	3.533	0	40	KHAB	
COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1	6176839	XFNRSFKSMKYHSR-MHZLTWQESA-N	543.578	3.761	0	40	KHAB	
CCC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(F)c1	6501323	DNNTXZNIEOAETQ-HXUWFJFHSA-N	512.586	3.613	0	40	KHAB	
O=C(Nc1nnc([C@@H]2COc3ccccc3O2)o1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1	9427959	SQFLZAVLDCPJLD-QHCPKHFHSA-N	518.551	3.976	0	40	KHAB	
Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)c1C	12710175	HCWXDPCOEMMVCG-DHUJRADRSA-N	501.624	3.612	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1OC	13686875	NKYFMMVXODBKNW-UHFFFAOYSA-N	515.566	3.691	0	40	KHAB	
Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	15969148	IFSPPVVNRZZSCT-IDCDSMMUSA-N	515.997	3.560	0	40	KHAB	biogenic
Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc3c(c(C(=O)N4CCC(c5nc6ccccc6o5)CC4)c12)CCC3	36631337	JXTDWRPJROOVOY-SFHVURJKSA-N	519.627	3.749	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)cc1	100289683	CSPYAIZPRWPHDW-XMMPIXPASA-N	549.653	3.741	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	100684118	SZKOGXSLCZLHEB-GTWFGUSFSA-N	550.633	3.521	0	40	KHAB	
O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)CC1)c1ccc(Br)cc1	101222310	NFLDAJHSKHCKHK-FJTLNLNDSA-N	512.400	3.787	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(CCNC(=O)CCc2nnc3n(CC(C)C)c(=O)c4ccccc4n23)CC1	101533208	RIXOUKHFGMOZKJ-UHFFFAOYSA-N	550.107	3.533	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1	102994331	KSPATVUYDCLZAR-UHFFFAOYSA-N	594.111	3.742	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC)c(=O)n2[C@H]1c1cccc(OC)c1	105239459	TYEGHVDXKRNSTN-WLJFKGHSSA-N	543.439	3.578	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)c(OC)c1	106295435	ANAFOTYAQAZOGC-LJQANCHMSA-N	561.682	3.915	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2cc(Cl)ccc2OC)cc1OC	106378931	WIYJPUXOMLVWIB-UHFFFAOYSA-N	534.974	3.898	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC)c2ccccc2)cc1	222608460	HRHSBSIYPVYSLP-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
CC(C)OCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223008237	DOANQLYHKKPWDP-YTTGMZPUSA-N	637.799	3.658	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223167733	YVQAOIRYPDMVKL-LJQANCHMSA-N	519.973	3.678	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223314913	SQNZDMLANFNYOQ-MGBGTMOVSA-N	618.800	3.622	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223770960	GMKKPKCLEMQSEM-SANMLTNESA-N	558.100	3.745	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1	223971177	YQDYUAFIITZEMW-QFIPXVFZSA-N	553.681	3.843	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224284276	MUBWYQIJZVYDNS-LJQANCHMSA-N	530.474	3.712	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224495397	HZZZPJKJVJNPTG-SFHVURJKSA-N	528.502	3.991	0	40	KHAB	
COc1ccccc1OCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(Cl)ccc2O1	224512387	ICVWHDJUFMSZJN-XMMPIXPASA-N	517.003	3.809	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(C)c(C)c3)Oc3ccc(C)cc32)cc1	224517847	LZJZBOHTUAIQDZ-SANMLTNESA-N	510.612	3.772	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224588185	YMKFHAMZRJOBFM-NDEPHWFRSA-N	567.708	3.636	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224687069	TUJQFUZVJZMXJX-NRFANRHFSA-N	545.702	3.644	0	40	KHAB	
CCc1ccc(OCCNC(=O)CCCN(c2ccc(I)cc2C)S(C)(=O)=O)cc1	224835851	RUSVPUCFGAVPJW-UHFFFAOYSA-N	544.455	3.903	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225630635	JIHLWBIATPGYRC-XMMPIXPASA-N	544.073	3.501	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225757444	GPRQNFRKBUZODH-FDDCHVKYSA-N	524.083	3.837	0	40	KHAB	
CNc1nc(-c2ccc(OC)c(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cc(OC)ccc4OC)C3)c2)cs1	226050464	WVIFZKYNVAFQMD-KRWDZBQOSA-N	546.671	3.917	0	40	KHAB	
COc1ccc2nc(O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3cccs3)C[C@H]3CCCO3)cc2c1	253498883	DLMWVBYPDWQXJU-TYBLODHISA-N	536.658	3.947	0	40	KHAB	
CCC[C@H](C)C[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O	257372303	CFOIYOQEQJFMGC-FMIVNYRTSA-N	705.839	3.593	0	40	KHAB	biogenic,in-vitro
COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(I)cc3)c(Br)c2)C1=O	408548269	FKWKINJDOLCJSY-CXUHLZMHSA-N	571.165	3.698	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(C)=O)cc4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408983493	KRNCIQNUAWLTLX-IYVASWNSSA-N	556.596	3.990	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC	409038651	PXLKUVXYMNCOKK-MFISQUFLSA-N	608.713	3.926	0	40	KHAB	
CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(I)cc1	409058393	OGRSNFVQFJQIGP-UHFFFAOYSA-N	535.411	3.872	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)sc2c1CCCC2	409125446	FLYJCILFCPAESU-UHFFFAOYSA-N	501.026	3.870	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1	409170100	UATZAGYQFRMANT-MTCCXWIASA-N	653.757	3.954	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1	409312934	OKLSIILJFNKCAU-UHFFFAOYSA-N	532.018	3.559	0	40	KHAB	
CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21	409385532	AFLBRJTUVNVXMX-UYUFHXMSSA-N	588.730	3.638	0	40	KHAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1)N1CC[C@H](Cc2ccccn2)C1	643554624	GYBGQYVOTVPHBH-RUZDIDTESA-N	518.702	3.867	0	40	KHAB	
CCOc1cccc2c1OCCOCCN(C(=O)c1cccc(OCCCN(C)C)c1)C[C@@H]1CCCN1C2	643567530	KCKGMWUMAHODFA-SANMLTNESA-N	525.690	3.932	0	40	KHAB	
COc1ccc(C(=O)NN2C(=S)N(c3ccc(OC)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1	720818	GTIUHKXZAKYLSN-QFIPXVFZSA-N	522.558	3.519	0	40	KHAB	
CCCc1cc(=O)n2c(C(=O)NCc3ccccc3)c(C(=O)Nc3ccc(C(=O)OC)cc3)sc2n1	1320790	SMINVVGVOGWOAK-UHFFFAOYSA-N	504.568	3.677	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)Cc1nnnn1Cc1ccccc1)OCCO3	1373859	XYFWTEPTSVQYIX-UHFFFAOYSA-N	508.582	3.579	0	40	KHAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2c1CCN(C(C)=O)C2	3007262	YDUPXMIKMMNPNH-UHFFFAOYSA-N	553.662	3.833	0	40	KHAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1	6600955	HSTYRFOVFSSDAW-NRFANRHFSA-N	509.632	3.834	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1	6601456	SQDJVMHTTRTNLA-YKSBVNFPSA-N	551.669	3.523	0	40	KHAB	
O=Cc1cc(I)c(OCc2ccc(C(=O)O)cc2)c(I)c1	8451883	YVDYTGQCWUQJEQ-UHFFFAOYSA-N	508.049	3.986	0	40	KHAB	
CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccc2c(c1)OCO2	8876237	AVASWAWPHQXNIE-IATMXGELSA-N	509.628	3.611	0	40	KHAB	biogenic
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1OC	16188270	GIZXCWHJOQMJHZ-UHFFFAOYSA-N	502.976	3.847	0	40	KHAB	
COc1ccccc1N1CCN([C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C(C)(C)C)CC1	20083101	GSKSETXGAZBZNP-VWLOTQADSA-N	501.635	3.807	0	40	KHAB	
O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCCSc1ccccn1	20233762	YZRJYULPDGULII-UHFFFAOYSA-N	506.447	3.948	0	40	KHAB	
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	35565019	CIWBQSYVNNPZIQ-PXYWZZLESA-N	504.595	3.818	0	40	KHAB	
CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)CC1=O	38139405	UDITUFBIHYKING-RTBURBONSA-N	548.503	3.849	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2	96221641	HIRCFOWWNLHZFV-QFIPXVFZSA-N	523.630	3.678	0	40	KHAB	biogenic
C[C@@H]1CN(C(=O)c2ccccc2I)CCN1C(=O)c1ccccc1I	97977094	PGMBFJLZSMZGIF-CYBMUJFWSA-N	560.173	3.883	0	40	KHAB	
CC(C)[C@]12O[C@@H](C[C@@H](O)CC(=O)O)CCN1[C@@](O)(c1ccc(F)cc1)[C@]1(c3ccccc3)O[C@@]21C(=O)Nc1ccccc1	100070353	SKRXFJSNBQVBSO-MVLGOLKUSA-N	590.648	3.957	0	40	KHAB	in-vitro
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1OC	100310107	AAYJPSMWMNMVLH-JOCHJYFZSA-N	539.658	3.761	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	108203024	HGOPNHCBMXFPSF-CBYYHRJHSA-N	506.624	3.903	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	113935892	HNQVZRIRXCEBPU-QGZVFWFLSA-N	532.590	3.933	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1	216442029	VKPCGPQBYANLBZ-UHFFFAOYSA-N	515.613	3.533	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222623402	HPUJRZSPJRYFLH-DEOSSOPVSA-N	594.478	3.879	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223054659	OSUOAFUCBOFPDR-FQEVSTJZSA-N	533.691	3.582	0	40	KHAB	
COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223287824	MOJOXNPRKJAIGD-LJAQVGFWSA-N	550.099	3.980	0	40	KHAB	
Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)c(C)c1	224359664	JLRSUFTYIAKZBJ-UHFFFAOYSA-N	585.748	3.869	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	225005097	ORYMOHAAEPZOCS-NRFANRHFSA-N	533.691	3.584	0	40	KHAB	
COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)ccc1OC	225292207	KRFYQQLYSILTDI-CNVLFFCLSA-N	521.643	3.833	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225371149	HQVCKSZXJYZWFL-VWLOTQADSA-N	557.713	3.870	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	225391831	ZECBGBKFNKOBNF-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225596330	PFERSUNLIRWDBM-LAUBAEHRSA-N	512.047	3.967	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225630276	RTEWGSHHKXRODZ-PGRDOPGGSA-N	552.093	3.947	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)CC2)c1	225924644	MFTZLIWTJDKUDR-HHHXNRCGSA-N	547.677	3.815	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	226019249	TVTCLBBWAIXSTM-DEOSSOPVSA-N	529.014	3.807	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260792928	MSJYIZKDZDNZNE-OAQYLSRUSA-N	545.702	3.726	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	260898762	DQDRDLWZQHLDEG-PKTZIBPZSA-N	501.693	3.916	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	261040256	YNJCMXLZNQLOLY-HYBUGGRVSA-N	517.692	3.746	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	261098199	VLCZCVBNKHUXRP-MSOLQXFVSA-N	554.507	3.556	0	40	KHAB	
COC(=O)c1cc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc(C(=O)OC)c1	408622092	UFMKZPUXOCDZLK-QGZVFWFLSA-N	526.567	3.845	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408675874	CCHXRSYQMCFFCK-OBGRCSDXSA-N	552.583	3.626	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1ccc(SC)cc1	408774248	BPCSKWTXWANHEJ-WNPPMXKSSA-N	511.669	3.959	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	408843033	QUFOLHFKMXPULN-MFUBYVTQSA-N	543.041	3.868	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)cc(I)c4O)c(=O)n32)cc1OCC	408932755	DVVBRBXKQLZIDA-PKZJLGKPSA-N	640.883	3.779	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	408990729	LOXKVWXVACLFHQ-HZHYMEEXSA-N	512.587	3.650	0	40	KHAB	
Cc1cc(NC(=O)C(=O)NCCN2CCN(Cc3c(Cl)cccc3Cl)CC2)ccc1Br	408999665	VJIQYJBFZTYMIW-UHFFFAOYSA-N	528.278	3.937	0	40	KHAB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=c1/sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)Nc1ccccc1)=C(C)N=2	409022978	AKNQKBLQAYUDKZ-QUTSIUMYSA-N	553.669	3.926	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)OC)c(I)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037269	SZVSOBRQBLYGCL-VRMPQCFQSA-N	876.460	3.510	0	40	KHAB	
Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)c1	409161875	ZTKDMQVASKFELE-OAQYLSRUSA-N	515.566	3.719	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2Cl)c1	409375175	GRVHYDWYXIRAGB-YADHBBJMSA-N	527.913	3.832	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cc(Cl)c(Cl)cc1Cl	409412112	RLLCGUYWOKVGHR-UHFFFAOYSA-N	520.822	3.524	0	40	KHAB	
NC(=O)C[C@H](c1ccccc1OCCc1ccc2c(c1)CCO2)c1oc(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O	524732036	URPPHEWURHCWMY-YRLRHBCXSA-N	623.706	3.690	0	40	KHAB	biogenic
CC(=O)N1CCN(Cc2ccc(OCCn3ccnc3C(C)C)cc2)C[C@](O)(COc2ccc(F)cc2)C1	585280989	UXHVNSGWRSLEOE-GDLZYMKVSA-N	524.637	3.699	0	40	KHAB	
COc1ccc(/C=C/C(=O)N2CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(=O)c3ccccc3F)C[C@H]2CC(C)C)cc1OC	643551520	NLVCBQOHIIFDHU-AOCDDXLYSA-N	630.754	3.789	0	40	KHAB	
Cc1noc(C)c1CC(=O)N1CCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C(=O)N(C)CC1	643582132	LWODNPPGOQIMIZ-UHFFFAOYSA-N	525.609	3.875	0	40	KHAB	
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cc(C(F)(F)F)ccc4Cl)CC3)nc21	719141	DRXFINWUDHTIEI-UHFFFAOYSA-N	540.955	3.701	0	40	KHAB	
COc1cc(C(=O)N/C(=C/c2ccc(F)cc2)C(=O)N[C@H](C(=O)O)c2ccccc2)cc(OC)c1OC	2277413	GMPAFQSTFARHFP-CEMPLAKHSA-N	508.502	3.565	0	40	KHAB	
Cn1c(CCC(=O)OCC(=O)Nc2ccc(Br)cc2Br)nc(=O)c2ccccc21	3379719	DBRIFPGZPFMNTB-UHFFFAOYSA-N	523.181	3.573	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC(C)(C)C)c3cccs3)n2)cc1OC	6074693	PPWACOIOFWCLBU-AREMUKBSSA-N	592.678	3.832	0	40	KHAB	
COc1ccc(NC(=O)[C@@H](CCSC)NC(N)=O)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1	6093272	IVXLPFMJEKETFC-OAHLLOKOSA-N	521.448	3.531	0	40	KHAB	
Cn1c([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CCCCC2)nc2ccccc21	8642702	PTCUKKPJZZUJEL-ZBLYBZFDSA-N	529.645	3.516	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(C)cc2)C(=O)Cn2nnc3ccccc32)cc1	9193856	XLCQCFRDJTULGG-IRPSRAIASA-N	527.625	3.814	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)N(Cc3cccnc3)C2=S)cc1	9763338	LHLLHZDXQBNKKS-QHCPKHFHSA-N	518.595	3.798	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1	12480104	PWKQVYZFJLIUJF-LVXARBLLSA-N	519.627	3.567	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	13031927	WOHIFHZHKYNVMX-AREMUKBSSA-N	516.602	3.620	0	40	KHAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c1	13076005	VFZDWUSDGWXKPN-UHFFFAOYSA-N	516.505	3.823	0	40	KHAB	
Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)NC[C@H](c3ccccc3)N(C)C)nnc12	13100668	PKLLNDOYRLREJY-XMMPIXPASA-N	512.639	3.853	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2	14398818	HWSYIKVBUFDUGP-UHFFFAOYSA-N	519.472	3.970	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CS(=O)(=O)N4CCCC4)cc3)cc2)c1	22528397	QUVVLDWDPNCNQN-UHFFFAOYSA-N	513.641	3.974	0	40	KHAB	
Cc1ccc(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)cc1S(=O)(=O)N1CCOCC1	32678693	MNJRFRVTJAPKIG-UHFFFAOYSA-N	517.007	3.524	0	40	KHAB	
COC(=O)c1cc(NC(=O)COc2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc(C(=O)OC)c1	59928594	KHQZUHDZKMRVOT-UHFFFAOYSA-N	561.012	3.897	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1	60028189	YZJRUFPEALVUJY-UHFFFAOYSA-N	535.688	3.605	0	40	KHAB	
Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2c1CN(C(=O)NCC(C)(F)F)C2	68250876	IRGGXYIIIARJBD-UHFFFAOYSA-N	509.920	3.783	0	40	KHAB	in-vivo
Cc1c(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)sc2nc(CN3CCOCC3)[nH]c(=O)c12	98050567	DGVGAGGIYGIWED-UHFFFAOYSA-N	579.673	3.951	0	40	KHAB	
O=C1NCc2ccc(cc2)CNC(=O)c2cccc(c2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1c2	100291597	NHSVXRFYBPEPIC-UHFFFAOYSA-N	532.600	3.720	0	40	KHAB	
CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1	101467588	PXEAQMINOWRTGR-SYEHWYHSSA-N	502.567	3.888	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CSC2=NS(=O)(=O)c3ccccc3N2Cc2ccccc2)CC1	102735482	HUUHCIAESQVNJR-UHFFFAOYSA-N	536.679	3.842	0	40	KHAB	
COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n12	104036778	DXYFVPSVCTYQKT-NEYFHMTJSA-N	506.967	3.772	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)S(=O)(=O)c2ccc(C)cc2)cc1	112246521	FIZMVYFEJRLTNY-UHFFFAOYSA-N	540.594	3.801	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222555625	FZIUYMCRLDHMQT-CYBMUJFWSA-N	540.391	3.942	0	40	KHAB	
C[C@@H](C(=O)NCCc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222735230	APXHQOZKUWQSCQ-QHCPKHFHSA-N	533.694	3.836	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1	222860037	POGMPZAZEWVWPN-HXUWFJFHSA-N	529.684	3.856	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1	222876925	YDMRDQMZWVQUOI-HSZRJFAPSA-N	507.656	3.705	0	40	KHAB	
CC(C)OCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222891110	SMVFCUWDLLSKFK-NRFANRHFSA-N	547.693	3.548	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222893005	SBWOFQROARXRJB-RUZDIDTESA-N	533.691	3.582	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	222948561	GFVIPDKEEKVMMM-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223113313	CJYVBPVKOBKXTO-VWLOTQADSA-N	529.609	3.507	0	40	KHAB	
C[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccc(S(C)(=O)=O)cc1	223860593	FILYAWXCXPPZDS-MWTRTKDXSA-N	535.043	3.577	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	224004695	KSROVOQIEYGVLX-HSZRJFAPSA-N	533.691	3.584	0	40	KHAB	
COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@@H](C)C(=O)NC2CCCC2)c1	224040116	YLVPSXSGWLOFFC-NRFANRHFSA-N	537.682	3.945	0	40	KHAB	
Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)ccc1Cl	224219737	LSHGQTBNVFHAOP-UHFFFAOYSA-N	552.074	3.508	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224770201	WPMLAPJILXCYLN-VWLOTQADSA-N	535.682	3.960	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224843763	FOQIVQKLFPVWLE-SFHVURJKSA-N	512.047	3.969	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1nc(-c2cccc(Br)c2)no1	224955571	FJNYCRFESTUCIA-UHFFFAOYSA-N	563.474	3.931	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225105775	XFVKHZVLUKUQAE-RTBURBONSA-N	538.508	3.856	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1	225414927	PMSAIMDUEJQDGU-GOSISDBHSA-N	562.461	3.947	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	225461263	BPWBVECPIMMDDO-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)c2ccccc2O1	226051181	LHNCKKJGZQMEGO-XMMPIXPASA-N	545.013	3.507	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260869167	KCUUVOCCVHMUOS-HHHXNRCGSA-N	521.683	3.926	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260877968	HOLYSHLCZUQVRN-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cc(C)ccc1OC	408618686	FAAWEAKFAPNJCN-UHFFFAOYSA-N	546.573	3.781	0	40	KHAB	
Cc1c(Br)ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1C	408685198	QHHKAWYFGYGOOA-GAMLAWPCSA-N	505.409	3.603	0	40	KHAB	
O=C(NCc1cccnc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1	408694412	GCKGKHVYMPMYKT-UHFFFAOYSA-N	527.046	3.846	0	40	KHAB	
O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	408700669	JXRHSXSEXYRGND-UHFFFAOYSA-N	506.024	3.629	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409030734	FBGOCDHUTTXZOF-ZKEKZPBLSA-N	624.712	3.545	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OC)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409039458	RCCIJLLENLUUBM-YLKQWKBVSA-N	616.692	3.911	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409164001	BCRWECQZPJOOQO-PTEVRWOPSA-N	611.720	3.961	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1	409202129	PBJAEIUBVPWCBY-LPYMAVHISA-N	532.528	3.692	0	40	KHAB	
O=C(NS(=O)(=O)NCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)OCC1c2ccccc2-c2ccccc21	606303008	WRGDDDWWOQOVKI-UHFFFAOYSA-N	686.476	3.562	0	40	KHAB	
C[C@H]1COCCCCC2(CCN(C(=O)c3cccc(-c4ccc5c(c4)OCO5)c3)CC2)C(=O)N[C@@H](C)C(=O)N1	643564136	NIICYOZBWRWKSN-SFTDATJTSA-N	535.641	3.515	0	40	KHAB	
C[C@@H]1Cc2cc(CNC(=O)[C@@H]3CCC(=O)NCCCCCOc4ccc(Cl)cc4C(=O)N3)ccc2O1	643571052	SYVJAIDPLWJLHQ-VGSWGCGISA-N	514.022	3.537	0	40	KHAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)CC(=O)N(C)CC(=O)N[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)cc1OC	643574847	VAIJWMUJNZNQAN-VHFKIGOXSA-N	777.919	3.939	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(Cc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	1325096	MIWKOIMUDKLMDK-UHFFFAOYSA-N	524.581	3.545	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C)C2	1917167	UDZNQHUOFSQHNN-NYHFZMIOSA-N	526.611	3.852	0	40	KHAB	
COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@@H]1c1ccc(Cl)cc1	2255809	SJIYAXVFKONFAG-QFIPXVFZSA-N	510.974	3.938	0	40	KHAB	
CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)c2C(=O)NC)C1	2725192	PYMLRHLGNABFST-UHFFFAOYSA-N	512.657	3.563	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2c1CCN(C(C)=O)C2	3007267	HUWUTZJVGCRNMD-UHFFFAOYSA-N	541.651	3.907	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4F)CC3)cc2c1	6162926	XHDKMBSTSNNMNW-MHZLTWQESA-N	543.578	3.761	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2nnc3n(CC(C)C)c(=O)c4ccccc4n23)CC1	9968932	YYEKVCFBGZQIEX-UHFFFAOYSA-N	507.038	3.943	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1	10365149	ZWCOIAKLORYJMC-UHFFFAOYSA-N	516.547	3.848	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)o1	12702835	XYNWLDPOOZKOGI-RUZDIDTESA-N	500.559	3.780	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1OC	13677600	UQEDNZMRQMCUCM-SFHVURJKSA-N	515.459	3.911	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2C)cc1OC	17376719	KRZMJRDBPVTVEJ-IDISGSTGSA-N	551.665	3.873	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)cc2c1	19941330	PVSAVWKOVDMILW-HOFKKMOUSA-N	513.646	3.530	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@@H](c3cc4cc(C)ccc4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1	19941352	AGWXLFKXUNJFTP-HOFKKMOUSA-N	513.646	3.530	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(Cl)cc(Cl)c1	20237256	BHKVYSOWAJHCCZ-UHFFFAOYSA-N	520.460	3.573	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)c(C)c1	22246525	CSCJFOVIHMQKIS-VWLOTQADSA-N	509.647	3.989	0	40	KHAB	
COc1ccc(OC)c(CN2CCN(C(=O)c3cc(S(=O)(=O)Nc4ccccc4OC)ccc3C)CC2)c1	38139722	BJQKWSSXUZLJHP-UHFFFAOYSA-N	539.654	3.780	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(=O)(=O)c1ccccc1	59853641	VDHMGHJITZQIIV-UHFFFAOYSA-N	588.067	3.773	0	40	KHAB	
CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)C1	60028858	PMSWZGVOERGMQB-CQSZACIVSA-N	569.027	3.617	0	40	KHAB	
O=C(O)c1cc(NC(=O)c2cccc(N3C(=O)c4ccc(C(=O)Nc5cc(C(=O)O)cc(C(=O)O)c5)cc4C3=O)c2)cc(C(=O)O)c1	97994427	INYZUIUTNLEJHV-UHFFFAOYSA-N	637.513	3.785	0	40	KHAB	
CCOc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)nnc2SCC(=O)Nc2nccs2)cc1	100840379	ODCABSGQTPMKNA-UHFFFAOYSA-N	629.790	3.814	0	40	KHAB	
COc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccc(O)cc6)[C@H]45)[C@@H]3C2=O)cc1	100922263	HUWXDLTXHKPPLB-IFBUNOGVSA-N	506.605	3.829	0	40	KHAB	
CC(C)(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100922863	BEBVCKBJFBLMJS-ODWAURGVSA-N	512.653	3.682	0	40	KHAB	
CCc1ccc2c(c1)[C@]1(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2	101385479	GFMHPHQBITXXLU-GFGYWFAOSA-N	548.599	3.669	0	40	KHAB	
CCc1ccc2c(c1)[C@@]1(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@@H]31)C(=O)N2	103517250	XAGUWEUGOILZHF-REKFDVGBSA-N	547.615	3.856	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(=O)(=O)c4ccccc4)cc3)cc2)n1	216125290	MVCMUDBISOOYGJ-UHFFFAOYSA-N	537.623	3.663	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222463544	RTHKRTUOSGGMBE-JOCHJYFZSA-N	553.681	3.679	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	223391182	RBWDGEINOFPDKU-SANMLTNESA-N	539.654	3.807	0	40	KHAB	
COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223464569	KISFIJPOZGJJOT-GDLZYMKVSA-N	567.683	3.732	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223994843	DTXKIFUOBFKFKK-SANMLTNESA-N	525.646	3.758	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224127064	NPMSJWBLIBRYOI-JOCHJYFZSA-N	506.068	3.972	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224642948	YBMHECAITWNAKP-QHCPKHFHSA-N	508.084	3.994	0	40	KHAB	
CCc1ccc(OCCNC(=O)CCCN(c2ccc(I)cc2)S(C)(=O)=O)cc1	224723859	MYGDTAIXYPIYMO-UHFFFAOYSA-N	530.428	3.595	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224938440	NRBVWKAGERNHJO-QFIPXVFZSA-N	529.703	3.944	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224948324	QEOQGDHPSLQKGG-HHHXNRCGSA-N	572.678	3.742	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224996552	SJDNHXKENTZAEY-DEOSSOPVSA-N	598.519	3.758	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225560836	REWFKMKZNOISKN-INIZCTEOSA-N	500.448	3.701	0	40	KHAB	
O=C(CN1CC[C@@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	257221002	DNDJQRIOYYBHBK-XCZPVHLTSA-N	527.687	3.640	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O	260705021	BYVJGWCXYPVCOV-XMMPIXPASA-N	547.718	3.972	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260717348	FZEIXGITOPHXJB-LJQANCHMSA-N	524.083	3.837	0	40	KHAB	
CCOC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	260728459	BKSIGCUBUHAVLX-XMMPIXPASA-N	509.584	3.570	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260773084	IDZFOBOPHZJFFU-OAQYLSRUSA-N	515.676	3.554	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	261098214	VLHAIGJXLLOXTN-MSOLQXFVSA-N	554.507	3.556	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(OC)c(OC)c2)Cc2ccccc2)cc1	408636144	LVJXLOZHJLRSHA-UHFFFAOYSA-N	512.628	3.652	0	40	KHAB	
COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(OCc4ccc(C(=O)O)cc4)c(OC)c3)C2=O)cc1	408967119	PVWIWRPQNBSZQO-XKZIYDEJSA-N	531.521	3.512	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCO5)c(=O)n32)c(OC)c1	408977558	IZGIRIKQDASAND-ORVZPOCUSA-N	555.612	3.620	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(I)c1OC	409147248	VNIWEZZWOHEWBQ-DEDYPNTBSA-N	609.442	3.820	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2C)c1	409411283	VWRPSVJINIVHBL-UHFFFAOYSA-N	507.612	3.791	0	40	KHAB	
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@H]2C	2059553959	ZNEIIZNXGCIAAL-MIZSOHIWSA-N	578.787	3.618	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)o1	886210	WOLGCAMJSJPHPX-SANMLTNESA-N	546.584	3.701	0	40	KHAB	
COc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2cccc(C)c2)cc1	3298866	DXPKKGSTKFXIKS-UHFFFAOYSA-N	509.613	3.630	0	40	KHAB	
C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@H](C)c1ccccc1	3404836	CNTIWQCMQAQOPR-MSOLQXFVSA-N	510.568	3.681	0	40	KHAB	
O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1	5706744	XSADEJIPSOWZKA-DQEYMECFSA-N	501.539	3.523	0	40	KHAB	
CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCc1ccc(OC)c(OC)c1	6193378	JCHWATOULWNWLU-UHFFFAOYSA-N	554.713	3.578	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)CC)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1	6462098	MDDIZUXVYOFXPL-HXUWFJFHSA-N	529.688	3.973	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1	7059929	ZEAZZPIARVBVAA-HSZRJFAPSA-N	515.595	3.537	0	40	KHAB	
Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(C)(=O)=O)ccc21	8683927	KEERFJIDEVXFQX-QPLCGJKRSA-N	541.676	3.526	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1sc2ccccc2c1Cl	12654532	JDQWVQJDSSFXJO-UHFFFAOYSA-N	509.005	3.680	0	40	KHAB	
O=S(=O)(c1ccc(Cl)c(/N=c2\scc(-c3ccco3)n2C[C@@H]2CCCO2)c1)N1CCOCC1	15981360	HJQJQPTYNSEEMO-DYYXWGBJSA-N	510.037	3.895	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	19856617	BMFQXHPYTHFJDJ-UHFFFAOYSA-N	513.641	3.857	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	22802489	YZOIKEMNVSDBIU-HHHXNRCGSA-N	543.672	3.912	0	40	KHAB	
Cc1ccc(N2C(=O)/C(=C\c3ccc(C(C)C)cc3)N=C2SCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1	34714180	MELVKXPHWSISOA-VSIOZEBNSA-N	511.669	3.899	0	40	KHAB	
O=C(CN(C(=O)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccccc1	97946094	MZHLQFKDBBJKOL-VPBXCIAMSA-N	541.604	3.782	0	40	KHAB	
CCOC(=O)c1nn(-c2cccc(F)c2)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)scc12	97958225	SUKAHWHXQMIJQY-UHFFFAOYSA-N	570.624	3.800	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1N	100324153	OGCKBZXASXCHGQ-HSZRJFAPSA-N	535.576	3.803	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2Cl)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1	100341430	DKGJDXMYZSXFHU-LXFBAYGMSA-N	612.104	3.558	0	40	KHAB	
CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)cc1	100399194	JUSRNNUNIFANQZ-FZICYQJWSA-N	512.562	3.601	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccc(Cl)cc2)cc1OC	100413163	BSXCNBSEDSTWMO-RLWLMLJZSA-N	556.015	3.750	0	40	KHAB	
Cc1cc(-c2c(-c3ccco3)nn(CC(=O)NCc3cccc(F)c3)c(=O)c2CC(=O)NCc2cccc(F)c2)on1	100490804	IJILXUWZHBKAFF-UHFFFAOYSA-N	573.556	3.920	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	100618598	IPQHJKGCGGULKY-RISWYLRJSA-N	574.611	3.774	0	40	KHAB	
CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	101175098	IKXRJUVYEZFYKB-ZKZQFFTLSA-N	541.695	3.621	0	40	KHAB	
COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c(OC)c1OC	103001717	FLTKQPXNRKUERY-UHFFFAOYSA-N	528.583	3.557	0	40	KHAB	
Cc1ccc(N2C(=O)/C(=C/Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c3ccccc3C2=O)c(C)c1	103004939	NLLFTXKWCYLWLM-XIEYBQDHSA-N	517.607	3.964	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4sc5c(c4C(N)=O)CC[C@@H](C)C5)cc3C2=O)cc1	103137726	YSXAALRNHNNCHY-CQSZACIVSA-N	574.615	3.526	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(I)c(O)c(OC)c3)c2=O)=N1	164195866	ZYWAGEMKSVHQNH-MFUBYVTQSA-N	664.518	3.915	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222556589	MQVOWQAMLPVMKX-ZDUSSCGKSA-N	540.391	3.942	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222588673	PANNBAWOQCVZLC-NRFANRHFSA-N	538.066	3.557	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222798564	MVRWULUJZMNZPI-SFHVURJKSA-N	524.083	3.755	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223470596	BGGXHZBVKNMDOV-VWLOTQADSA-N	529.609	3.507	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224497453	IHIHNYKAUDERKG-IBGZPJMESA-N	530.474	3.712	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224581081	JVFKWTUCRGOMTC-XMMPIXPASA-N	545.702	3.502	0	40	KHAB	
O=C(NCc1cccc(CN2CCCC2)c1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	224622207	LFFLNXINMFLJOA-UHFFFAOYSA-N	534.520	3.903	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	225034670	NNCJAKFZHBDUNS-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
O=c1sc2cc(S(=O)(=O)NC[C@@H]3COc4ccccc4O3)ccc2n1Cc1ccc(Cl)cc1	225284893	WRPRVBQOXJTMOZ-QGZVFWFLSA-N	503.001	3.883	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)CN(C)S(=O)(=O)c4ccc(OC)c(Cl)c4)cc32)cc1	226047383	DRNVANRTXHFZFE-UHFFFAOYSA-N	544.029	3.819	0	40	KHAB	
COC(=O)c1ccc([C@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)[C@H]2COc3ccccc3O2)cc1	245229974	JCZSLVXYYHCSJX-XSBVVTFOSA-N	536.625	3.811	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC)c2ccccc2)cc1	260860683	QKNMBDVPJZWJJH-HHHXNRCGSA-N	537.682	3.877	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	261026235	WMROYMCMIYHUAP-NBGIEHNGSA-N	517.692	3.746	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	261035833	XZUYTCWDKRUSIH-ROUUACIJSA-N	538.066	3.557	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408907118	MCTDPKICPXDEJM-VOSMRYOYSA-N	513.015	3.859	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Br)c1OCC(=O)O	408934067	LAYDOHHRGUVKJP-PXNMLYILSA-N	539.335	3.735	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408984973	JSJOZPOEANYSGS-SCRHHBKZSA-N	629.529	3.901	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	409011194	FETFSATYKCNFOL-HPNAGLJXSA-N	518.635	3.877	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cccnc3)c2=O)=N1	409038100	DNTCZJBJXGJEBJ-FNUHDPNESA-N	542.455	3.745	0	40	KHAB	
Cc1onc(-c2ccncc2)c1C(=O)N1CCC2(CCCCNC(=O)c3ccccc3OC[C@@H](C)NC2=O)CC1	643560764	HNJUENBSRJTOHK-HXUWFJFHSA-N	545.640	3.765	0	40	KHAB	
CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)Cc4ccccc4)c(=O)n2C3)cc1	3841421	BGULWQWOHRGEFO-RBBKRZOGSA-N	520.611	3.644	0	40	KHAB	biogenic,in-vitro
Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	12481026	SILYZBCPJRMOHB-HOFKKMOUSA-N	501.562	3.949	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(CCCN1CCOCC1)C(=S)Nc1cccc(Cl)c1)OCO3	19940484	RTIICOJNHOTMLS-UHFFFAOYSA-N	515.035	3.832	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	35225823	VYCHMPWRUXIBHB-CBYYHRJHSA-N	522.623	3.603	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)Cc1nnnn1Cc1ccc(F)cc1)OCO3	57643209	PYPVWNWJAFFIJN-UHFFFAOYSA-N	516.508	3.772	0	40	KHAB	
COc1cccc(N2CCN(C(=O)c3ccc(Cn4c(=S)[nH]c5cc6c(cc5c4=O)OCO6)cc3)CC2)c1	59524106	LUGJOKVOTIUCAS-UHFFFAOYSA-N	530.606	3.807	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)cc1Cl	60060878	ROYARANZGOSJSF-QFIPXVFZSA-N	536.031	3.615	0	40	KHAB	
COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc1O	96115819	BYJWYAKSIHEZSP-LJQANCHMSA-N	517.534	3.966	0	40	KHAB	biogenic
COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2cc(C)ccc2C)cc1	97985152	GJRRWEWZKAXTHF-UHFFFAOYSA-N	608.746	3.804	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC(C)(C)C)c3cccs3)n2)o1	100276266	ODEMBNPIUAAVEX-QHCPKHFHSA-N	536.614	3.717	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1N	100323912	WQZFXLHNVRIBJX-JOCHJYFZSA-N	537.548	3.513	0	40	KHAB	
COc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335160	ZBWNEBWMKRAQIW-OOWIMERYSA-N	601.704	3.873	0	40	KHAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	215912377	ZMOBGWPPZXYZBY-OAQYLSRUSA-N	552.078	3.731	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	222459918	DUHXHGZAZRWJOX-RUZDIDTESA-N	528.074	3.801	0	40	KHAB	
Cc1cc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)ccc1Br	222649223	KASYIHJVGLZPBP-SFHVURJKSA-N	538.508	3.856	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	222724165	XCVHRHZFIFTQEW-SFHVURJKSA-N	538.508	3.856	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCc2ccco2)cc1	222793885	MZOKKJOMQFFKND-LJQANCHMSA-N	532.062	3.898	0	40	KHAB	
COCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223079059	JFAKHXAWSAMSHH-SSEXGKCCSA-N	644.190	3.533	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223130960	RWGCYSGHEKCPAW-DEOSSOPVSA-N	590.073	3.999	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223133119	AANNWMSBXJTMTF-WOJBJXKFSA-N	521.655	3.713	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223152350	WCKVZDHSYFOMEI-FQEVSTJZSA-N	538.508	3.937	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223172853	HWSIEPTYAAGNJO-SFHVURJKSA-N	520.866	3.966	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223804115	DENGCRAKFZZBBK-HSZRJFAPSA-N	524.083	3.838	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1OC	224099501	GEEPIZIMJUGLEG-KRWDZBQOSA-N	584.533	3.564	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224126767	IMSGHOQCFSTRQB-MUUNZHRXSA-N	551.709	3.936	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224683493	YSLYBRWAWRFVDQ-KRWDZBQOSA-N	540.057	3.730	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225025894	MSVVSAWHUFBVPG-RBUKOAKNSA-N	538.508	3.856	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225152798	LOQHROMSAORSRH-QHCPKHFHSA-N	531.675	3.604	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225212424	FYHZQFINLQKVCA-XMMPIXPASA-N	550.672	3.834	0	40	KHAB	
Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)ccc1NS(C)(=O)=O	225450277	UHUSITUERVTHKZ-IGKWTDBASA-N	511.673	3.919	0	40	KHAB	
CN(c1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)c1)S(C)(=O)=O	225800333	OTSCALJSETWBFI-UHFFFAOYSA-N	538.072	3.961	0	40	KHAB	
O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226078280	NGAPFSFENNGFBP-UHFFFAOYSA-N	634.618	3.826	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	260724059	IDNYJLLJQZVQGH-MRXNPFEDSA-N	560.500	3.719	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C	408597485	WXUFUEAGMUZTHC-UHFFFAOYSA-N	540.594	3.568	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	408630198	PGEZDCQKBAKTKW-UHFFFAOYSA-N	512.584	3.941	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4C)CC3)cc2)c1	408679486	MGXXAVYKGKWGBZ-UHFFFAOYSA-N	587.720	3.994	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OCC	408739327	VNQOCGNEPPDGPC-WLJFKGHSSA-N	573.465	3.674	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408907117	MCTDPKICPXDEJM-FGGAIWKESA-N	513.015	3.859	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(OC)c(OC(C)=O)cc4Br)c(=O)n32)cc1OCC	408936942	GJUPUPXXHAZLJD-XEBCXGCGSA-N	631.501	3.512	0	40	KHAB	
COC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1I	409020702	SFKAVWYLKOMIQW-LZYBPNLTSA-N	636.155	3.680	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(I)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409044136	NZHVIYHFZPLRLU-VCDQAHEJSA-N	818.424	3.967	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Cl)c1OC	409048007	VPESVINFHTXGAX-PZHBDVNGSA-N	513.015	3.859	0	40	KHAB	
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(OC(C)C)c(OC)c2)C1=O	409089926	PEUIAQBXJFVTQF-CEITULEQSA-N	505.330	3.685	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409098859	QVZDURPVIVNANA-NLZIUFDSSA-N	556.084	3.783	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)N5CCCC5)c(OCC)c4)c(=O)n32)cc1	409163971	ANGHQXZYODZENE-KUSDHMTMSA-N	633.767	3.985	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(C)cc1	409387786	BMLUDRHJJYMUFO-UHFFFAOYSA-N	551.665	3.580	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OC(C)=O)c(Cl)c3Br)C2=O)o1	409399704	KUWUQWXLMPHJGU-SDQBBNPISA-N	527.711	3.509	0	40	KHAB	
COc1cc(NC(=O)C[C@H](c2ccc(OC)c(OC)c2OC)c2c(O)cc(C)oc2=O)cc(OC)c1OC	524732027	UJKDETNHNLUWCW-QGZVFWFLSA-N	529.542	3.866	0	40	KHAB	biogenic
CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)N(CCc3ccncc3)C2=S)cc1	709923	WZZJCBMVZPCCLE-XMMPIXPASA-N	532.622	3.841	0	40	KHAB	
O=C([C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCN(C(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CCOCC1	4018428	OVFZWJDWUNQDFW-LQFQNGICSA-N	728.802	3.505	0	40	KHAB	
COC(=O)CNC(=O)CN1C(=O)N(c2cccc(Cl)c2)[C@H](N(O)C(=O)Nc2cccc(Cl)c2)C1(C)C	4244431	NRMRHCTVBLZOIE-HXUWFJFHSA-N	538.388	3.553	0	40	KHAB	
COC(=O)c1ccc([C@@H](C(=O)NC(C)(C)C)N(CCc2ccc(OC)c(OC)c2)C(=O)c2cccc(-n3cnnn3)c2)cc1	6074841	NUPDKLPAVGQJQT-NDEPHWFRSA-N	600.676	3.807	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1	6074927	DINPLHPKZCUETM-DEOSSOPVSA-N	520.565	3.766	0	40	KHAB	
CCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)o2)cc1	6481044	JILLLNXDNZGMEQ-CVDCTZTESA-N	555.657	3.588	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccc(OC)cc1)N(Cc1ccccc1F)C(=O)CN1C(=O)C(=O)c2ccccc21	8713418	CUQBZAMJHSGXPD-QHCPKHFHSA-N	503.530	3.810	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cccc(C)c1	10301128	FZIKQKORCAOUBP-UHFFFAOYSA-N	511.619	3.995	0	40	KHAB	
CC(C)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1	12481914	CCAPCFJRWHXTAA-IBGGVINMSA-N	519.646	3.599	0	40	KHAB	
COc1cccc(CNC(=O)/C(=C/c2ccc(I)o2)NC(=O)c2ccccc2)c1	13575103	VKTMZBRUAUIPMA-UYRXBGFRSA-N	502.308	3.980	0	40	KHAB	
Brc1ccc2c(c1)O[C@@H](CN1CCN(C[C@H]3COc4ccc(Br)cc4O3)CC1)CO2	19365907	WKUUDNONHURCJX-ROUUACIJSA-N	540.252	3.809	0	40	KHAB	
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	25330385	MVPZYEYAZZIZIZ-HXUWFJFHSA-N	519.623	3.513	0	40	KHAB	
O=C1c2ccccc2C(=O)N1CC(=O)N(Cc1cccnc1)C1(C(=O)Nc2ccc(F)cc2)CCCC1	33469822	DJPYTGQAXBFQSO-UHFFFAOYSA-N	500.530	3.797	0	40	KHAB	
COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C(=O)CN2N=N[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]32)cc1	103152178	YAPLCPJIZWPFGF-WYMJOSIYSA-N	540.555	3.814	0	40	KHAB	
NC(=O)[C@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1	110787068	XEAOPVUAMONVLA-KRWDZBQOSA-N	520.892	3.916	0	40	KHAB	in-vitro
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222549647	QILHWNJQWIEORN-HSZRJFAPSA-N	566.120	3.989	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	222658887	NETNQYHIZAMDOF-DEOSSOPVSA-N	558.498	3.601	0	40	KHAB	
CCc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	223859258	MTFFHBWWZMGXFF-UHFFFAOYSA-N	514.575	3.550	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223905987	QDQHUFUXSLGVHO-MRXNPFEDSA-N	574.925	3.821	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224305533	XYRFGMDUFMTZSP-HSZRJFAPSA-N	524.083	3.838	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1	224445922	FTPPXBUSYCBQSD-UHFFFAOYSA-N	635.764	3.912	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224618446	DSGMCHDYAAKRPZ-HSZRJFAPSA-N	538.110	3.881	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224718128	WSGLXTGSDKMZDW-KRWDZBQOSA-N	554.482	3.830	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(=O)(=O)N(C)C)c1	224838410	FVRCDIWBMPVMOM-QFIPXVFZSA-N	546.709	3.922	0	40	KHAB	
CCCSc1nnc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)s1	224923415	FFEFBSNHKPMSOC-UHFFFAOYSA-N	508.647	3.891	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224952149	JYIZVEYNVWUZME-QFIPXVFZSA-N	508.084	3.728	0	40	KHAB	
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1NS(C)(=O)=O	225488982	SLSJSJDHWVJWEZ-LOSJGSFVSA-N	534.667	3.884	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260978297	AUSWTMDZPPILDC-RTBURBONSA-N	568.534	3.946	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	261001704	FHQHJBHJCKUTQR-QGZVFWFLSA-N	566.518	3.750	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261041663	KRQCPVJPYDRAMZ-GOSISDBHSA-N	568.534	3.946	0	40	KHAB	
COc1c(Nc2ncc(Cl)c(N[C@@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C(N)=O)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2	263584144	LAJAFFLJAJMYLK-SUUPOSDHSA-N	539.080	3.550	0	40	KHAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1)Nc1ccc(Cl)c(Cl)c1	408573396	BCXAHCPLFUKZFD-KXBFYZLASA-N	506.386	3.659	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)ccc1Br	408678173	BKODEYHOTRNAKX-KDIGXEEGSA-N	509.356	3.865	0	40	KHAB	
CCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1	408831338	ZJWURVTZSKMBOW-LBKCIFGTSA-N	506.624	3.986	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC(C)=O)cc3Br)c(=O)n2[C@H]1c1ccc(C)cc1	408836608	SXZDCDPCEQMHRH-XOBACGFXSA-N	585.476	3.803	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	408928054	VHRQUKJMXVYHKU-RLFCKUQXSA-N	645.528	3.520	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OC	408952543	VILIHGZALSWKKK-XFOXHJFNSA-N	712.946	3.625	0	40	KHAB	
CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C1=O	409010920	DREMZHZLEGHHNU-UGZWPXFQSA-N	584.182	3.505	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)cc(OC)c3OC)c2=O)=N1	409036629	RZJMSHHNLOSOMH-SRKIZSPNSA-N	543.439	3.578	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(F)(F)F)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409040668	TZIKHQQGJYGRMP-QDNAUZDWSA-N	604.603	3.768	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409078919	JEEATQPIIDQBTJ-XOBACGFXSA-N	615.502	3.755	0	40	KHAB	
COCCCNC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c2ccccc21	409144305	ONAQCFQEJZSYNI-XKZIYDEJSA-N	524.574	3.608	0	40	KHAB	
Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCCCN4CC(=O)NC4=O)cc3)CC2)c1	585274135	SEMKOKXXEGCDME-HHHXNRCGSA-N	516.038	3.765	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	685406	GQFYQLUFLQBIFV-ZGOFBEGVSA-N	588.638	3.862	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccccc2F)C(=O)Cn2nnc(-c3cccs3)n2)cc1	887688	XJXSMIFAADHLRU-BKMJKUGQSA-N	548.644	3.914	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccccc3)cc2c1	928067	FBQBPZZIXIDGPV-UHFFFAOYSA-N	524.581	3.893	0	40	KHAB	
COC(=O)c1c(NC(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C)C2	1917159	PNFCASKXJITWTP-HNAYVOBHSA-N	526.611	3.852	0	40	KHAB	
O=C(C[C@@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O)NCc1ccco1	2967899	USFUOBDYBGEDJU-FQEVSTJZSA-N	546.996	3.539	0	40	KHAB	
CCN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1)S(=O)(=O)c1ccccc1	3271958	OMCLFWDUTVJJEY-UHFFFAOYSA-N	522.501	3.880	0	40	KHAB	
COc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc(OC)c1OC	3281176	FHUOHTVEPLLRLI-UHFFFAOYSA-N	553.622	3.583	0	40	KHAB	
COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2nc3c(s2)CCCC3)cc1OC	3644599	IQBZVLAMIUGQQN-HXUWFJFHSA-N	513.641	3.793	0	40	KHAB	
COc1ccc(C(=O)COC(=O)CN(CC(=O)OCC(=O)c2ccc(OC)cc2)c2cccc(C)c2)cc1	4046245	UPAAYEIUUZFBQV-UHFFFAOYSA-N	519.550	3.671	0	40	KHAB	
COc1cc([C@H]2c3cc4c(c(OC(=O)c5ccncc5)c3C[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	4777986	GEXXGRBHAHTXHD-GMWOSMDTSA-N	519.506	3.533	0	40	KHAB	
CCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccco2)cc1	6481048	ADQHNSHQJQHSOU-FQEVSTJZSA-N	513.620	3.899	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(CSc3ccccc3)nn2)CC1	8254017	YQXRSXHDCGSKAA-FBILRYNDSA-N	532.714	3.638	0	40	KHAB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	9030830	GPMHIUWHJRNFJF-XXMKCSCWSA-N	504.608	3.847	0	40	KHAB	
CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1	9412929	CXFWXVBAVCFIHJ-UHFFFAOYSA-N	518.592	3.825	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21	13023447	YHJFLOODNFFWPZ-SANMLTNESA-N	500.603	3.910	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2C)cc1	13678245	JTVXQZKVUHOAIP-UHFFFAOYSA-N	507.612	3.791	0	40	KHAB	
O=C(CCC(=O)c1cccs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1	40476181	UMTLGVMMAWJSIR-UHFFFAOYSA-N	505.662	3.751	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccccc1Br	59888131	HOMYFRVOMUZECN-UHFFFAOYSA-N	556.435	3.794	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	73275615	PRKYYRSNDWFECB-QRYXZWMLSA-N	577.442	3.577	0	40	KHAB	
O=C(C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCN(c2nc3ccc(F)cc3s2)CC1	97994498	YKRTXGMGTUWRJN-UHFFFAOYSA-N	529.084	3.900	0	40	KHAB	
COC(=O)COc1c(Cl)cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(=O)OC)cc1Cl	98046131	PWBPKSGUCFTBSF-IBGZPJMESA-N	522.341	3.598	0	40	KHAB	
COC(=O)c1ccc(N2CCC(N3CC[C@@H](C(=O)NCC(=O)Nc4cccc(C(F)(F)F)c4)C3)CC2)cc1	100279364	LYVWXUBITSZUQP-LJQANCHMSA-N	532.563	3.538	0	40	KHAB	
O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	102856042	PIKUUPVEINLWSZ-UHFFFAOYSA-N	584.689	3.744	0	40	KHAB	
O=C(OC[C@H]1O[C@H](n2ncc(=S)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1	103257885	SZFMEFKXFONLHR-VZVHPENPSA-N	573.583	3.506	0	40	KHAB	
COC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OC)c(COc4ccccc4C)c3)c(=O)n12	103631641	JWEQRJSCTFBRSI-MGZCYBIUSA-N	556.640	3.755	0	40	KHAB	
Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccccc3N3CCN(S(C)(=O)=O)CC3)o2)cc1C	107682989	VLEUKKJWHZZTKX-UHFFFAOYSA-N	512.657	3.772	0	40	KHAB	
C[C@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	108871178	PAYASKFREBQNNI-QNQBOUCHSA-N	554.738	3.708	0	40	KHAB	
COc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4c(S)nc(N)nc43)[C@@H](OC(=O)c3ccc(OC)cc3)[C@H]2OC(=O)c2ccc(OC)cc2)cc1	150367289	ZBLGLIZDCWEIJH-GRDZGFKTSA-N	701.714	3.929	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	150486534	YMQSBCZPYYDOAK-UHFFFAOYSA-N	656.733	3.678	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	222595347	NBHUQTCBRXDFBI-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223137453	NANAVEPZSXFGDF-JOCHJYFZSA-N	517.692	3.883	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1	223255689	IIXQQCBANNFCAZ-NRFANRHFSA-N	530.474	3.712	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223535712	MVJPELUEZLGMAI-DSNGMDLFSA-N	566.496	3.866	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223898149	MSYAHLBZNPYOAM-FQEVSTJZSA-N	561.676	3.619	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2nnc(SC(C)C)s2)S(=O)(=O)c2ccccc2)c1	224459725	VIDOAIZAPZGEFC-UHFFFAOYSA-N	508.647	3.890	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	224719341	IVNMQXVUDGNVDG-SFHVURJKSA-N	578.529	3.894	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225059430	UTMUGRSGRKUVCW-HSZRJFAPSA-N	565.692	3.639	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225373235	XZWNGPXCPIWNOW-AREMUKBSSA-N	513.704	3.914	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	225417848	BOVLXFKARBTTIF-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)cc2)c1	226084707	UHGFVDJWTBZZST-UHFFFAOYSA-N	504.568	3.872	0	40	KHAB	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	253370855	XGWYBQCOZNQQHX-SXPQLVGESA-N	620.824	3.640	0	40	KHAB	biogenic,in-vitro
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260713708	DWFYVCAZUIXBKE-OAQYLSRUSA-N	503.665	3.573	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260998348	PGUBPOTWGCNSBQ-HXUWFJFHSA-N	533.666	3.775	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	261050279	ZZFZTOMEWBAEFT-URXFXBBRSA-N	545.702	3.644	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(F)c(F)c1	408680638	ORALAGCERWCNSB-UHFFFAOYSA-N	529.974	3.824	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)cc1C	408704607	QKMWMNVSTHUYMA-IBGZPJMESA-N	559.666	3.669	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408826024	CDBDACYYXWTWFU-DGGPYNQQSA-N	607.468	3.586	0	40	KHAB	
Cc1cc(Br)c(NC(=O)CNS(=O)(=O)c2ccc(I)cc2)cc1C	409005118	ZHLLAQJSWZIQGX-UHFFFAOYSA-N	523.190	3.588	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)cc3O)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409035230	PELXKKCUVRATAG-ZYDFGXJWSA-N	603.491	3.768	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3OCC)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409045872	JGNWHUIZESPXLT-RNECYNAXSA-N	689.581	3.919	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409083909	VZHPMOAMWQVQCX-KIHONOKQSA-N	573.465	3.674	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C3\C(=O)Nc4ccc(Br)cc43)c2=O)=N1	409110481	CLPDIBTZJZMAGK-LAGVDGIJSA-N	582.476	3.672	0	40	KHAB	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)cc1NC(C)=O	575425953	JOJMYLKSSRNWEO-AQOUDTPCSA-N	784.935	3.868	0	40	KHAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)Cc2ccc(F)cc2)CC(=O)N1	643558563	FRVNONJGWHLCQH-QFIPXVFZSA-N	504.002	3.594	0	40	KHAB	
CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(I)cc2)cc1OC	645539	NYMPMACQCMPILH-LJQANCHMSA-N	507.328	3.965	0	40	KHAB	
C[C@H](CNC(=S)NC(=O)c1ccccc1Br)NC(=S)NC(=O)c1ccccc1Br	3281438	MANYRAUTWNWDJC-LLVKDONJSA-N	558.321	3.509	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(OC)cc3OC)n2CC)cc1	6878392	LDROXTDSENRLGG-UHFFFAOYSA-N	533.676	3.744	0	40	KHAB	
COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2ccc(C3CCCCC3)cc2)cc1	6973589	BNWFRLITKOXUSK-UHFFFAOYSA-N	521.643	3.844	0	40	KHAB	
Cc1cc(C)c(N(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)c(C)c1	8686701	TVRUCSBKQXVNJJ-FUFSCUOVSA-N	593.677	3.965	0	40	KHAB	
COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)sc(C)c1C	9233608	WYTMSLGWTKPGMU-RDQAEZFGSA-N	514.003	3.545	0	40	KHAB	
CCOC(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(CCn3c(C)nc4ccccc43)nn12	9681600	YZRPKGCDHYCZKL-UHFFFAOYSA-N	506.588	3.851	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(OC)cc1)Cc1cc2cccc(C)c2[nH]c1=O	13495121	CWFOHBCUCSABRV-HSZRJFAPSA-N	504.591	3.548	0	40	KHAB	
CNC(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc23)cc1	17163253	NBTVGPIRDYVHLK-UHFFFAOYSA-N	517.611	3.729	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)NC(=O)N[C@H]1c1ccco1	24013600	IWVNZMARGMKBAR-QHCPKHFHSA-N	520.498	3.828	0	40	KHAB	
CCCn1cc(C(=O)N2CCc3ccccc3C2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1	67337367	LDWRHPKOZNMNHX-UHFFFAOYSA-N	528.078	3.656	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1OC)N(C[C@@H]1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1	100416428	MSIMMPOEJAOHQA-DFBJGRDBSA-N	544.649	3.773	0	40	KHAB	
CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(Br)cc3F)[nH]c2=O)cc1	102606706	PEQUCKKQNZUJDH-UHFFFAOYSA-N	526.409	3.798	0	40	KHAB	
COc1c(N2CCN(C(=S)N[C@@H]3C[C@H]4CC[C@H]3C4)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	102762348	MYZZWCWRCHQXRN-FAPUVCABSA-N	528.650	3.756	0	40	KHAB	
O=C(O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br	106758108	FIDIQHXOXROGJU-ZSOIEALJSA-N	562.236	3.724	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC)c2ccc(F)cc2)cc1	222806353	ZDMXHRGZLKHYJU-FQEVSTJZSA-N	557.644	3.592	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222899116	DTAXPWOBBMBGDJ-SFHVURJKSA-N	509.619	3.843	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222916032	MFFFVZKDJNZVPM-QFIPXVFZSA-N	538.508	3.590	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@H](C)C(=O)NCc2ccccc2)cc1	222964026	MMOBHLORMGQGRN-JOCHJYFZSA-N	549.693	3.802	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223146251	KVQLMFJASXLIPB-MHZLTWQESA-N	521.683	3.846	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223173413	YHQOJQSQTGVOPZ-DEOSSOPVSA-N	517.692	3.964	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	223427672	OONRMWARIRYGRS-MHZLTWQESA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223575014	PZSLOMSGWSEDTQ-QHCPKHFHSA-N	537.682	3.893	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223612262	NJMJBRJYUHBHJP-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223847617	XHPSRHFCBLWDAA-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223994916	HQZQQOSRAVKUFR-AREMUKBSSA-N	525.646	3.758	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224101806	WEHYUBSNWPBYAP-MUUNZHRXSA-N	568.715	3.913	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224469275	UHGIOLULVFZKFY-HXUWFJFHSA-N	547.480	3.689	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224666244	CNRGDRYOSVMSFU-GOSISDBHSA-N	532.062	3.741	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225180744	JGUMQDLFMWBDIW-QGZVFWFLSA-N	528.046	3.587	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225211412	YVFPYGBBUYNEHL-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225216530	MTTQJAPUZQZCPK-LJQANCHMSA-N	608.555	3.853	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225319968	HVYXQQMEEJWJJP-VWLOTQADSA-N	562.708	3.703	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225364376	CYFVAZXEWCDIIC-RBUKOAKNSA-N	568.534	3.864	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	225579638	OEHXFDRNYINLAF-MHZLTWQESA-N	521.683	3.764	0	40	KHAB	
Cc1n[nH]c(SCCNC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)n1	226016003	NWRHIPMOPSDWPM-UHFFFAOYSA-N	514.460	3.519	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2ccccc2O1	226073433	BUUQVKHYPOEHHS-SANMLTNESA-N	598.519	3.960	0	40	KHAB	
CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(S(=O)(=O)c3cc4c(cc3Cl)OCCO4)C2)CC1	257303960	SJMUAVOHTSRKHE-MHZLTWQESA-N	598.549	3.779	0	40	KHAB	
COc1ccccc1C(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1	257326930	WZDOEYCMLOWTHC-MHZLTWQESA-N	500.039	3.814	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1	260860177	HQFPYPNWOWVORW-HHHXNRCGSA-N	555.672	3.765	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	260935396	IEFSHFOOIYHZCN-SIKLNZKXSA-N	521.655	3.713	0	40	KHAB	
Cc1cc(N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)ccc1Br	408607420	MBGLKSFVSBISFN-UHFFFAOYSA-N	534.398	3.891	0	40	KHAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(Cl)c1	408636669	SKMHNKKRVDFMOA-UHFFFAOYSA-N	558.100	3.577	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)no1	408682931	LRQXUMUJQDLDKI-XQOSCOKLSA-N	533.540	4.175	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@@H]4C3=O)c2)cc1	408683147	HNLCYAFBTPFZOF-UOYQKJQJSA-N	516.550	3.751	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OCC	408739323	VNQOCGNEPPDGPC-VLOXRPPESA-N	573.465	3.674	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(I)c1OCC(=O)O	408929360	XFOAORLSMJUPEQ-VIZOYTHASA-N	587.164	3.619	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@@H]1c1cccc(Br)c1	408983832	DJGYGIQIQVESHB-QWSHFYNQSA-N	552.244	3.916	0	40	KHAB	
CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n21	409010202	BCFDQZCAQDNZMN-GOOXQAOHSA-N	601.519	3.985	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409022399	NAYYDEMRQZZXDX-RZYZHNGTSA-N	666.344	3.795	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2C)cc1	409024252	IMTCEBYUWVLDRY-UHFFFAOYSA-N	521.639	3.572	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@H]1c1ccccc1OC	409274124	BOAOILKJHJVSFS-YHHBSCGTSA-N	521.639	3.636	0	40	KHAB	
Cc1ccc(CN(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(Br)cc2)cc1	409320757	CQSWRVBNULRZKJ-UHFFFAOYSA-N	531.428	3.994	0	40	KHAB	
CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(COC)n1	604404878	HXIRFBWQLBDSHJ-GGYXIUMZSA-N	608.696	3.593	0	40	KHAB	biogenic
COC(=O)C1=C2[C@@]3(OC(C)=O)C[C@H]4C[C@@H]5[C@H]3CC[C@H](C)N5[C@]24[C@@H]2CC[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@@H]1OC(C)=O	2048392588	ORUDPNXLVHQHOC-UTNMIFBVSA-N	635.710	3.532	0	40	KHAB	
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(OC)c(OCC)c(Br)c1Br	689013	LQCQNICMRDYGMY-CQSZACIVSA-N	508.232	3.975	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@H]1c1ccccc1OCC	1803015	HJTLMULICZMMSV-GJFKPFFXSA-N	501.608	3.689	0	40	KHAB	
COc1ccccc1CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	2938194	ZMZUUABSCSHDIH-NRFANRHFSA-N	503.418	3.664	0	40	KHAB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC	3259499	BIYDOTCYXWIKDZ-MDWZMJQESA-N	564.616	3.853	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1	6074373	FQVHSTGPVUZFSF-HXUWFJFHSA-N	508.579	3.747	0	40	KHAB	
O=C(NC1CCCC1)[C@H](c1ccncc1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	6445302	VXARKCVNWNESKJ-DEOSSOPVSA-N	519.993	3.810	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@@H]1c1ccccc1OC	8400206	QGQQNEJRUOPPLL-OCEWKHMESA-N	558.612	3.854	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N1CCC[C@H]1C(=O)O	8790797	AZJYINMKJJVQRG-HJNYFJLDSA-N	515.651	3.562	0	40	KHAB	biogenic
COc1ccc(CN2C(=O)[C@H]3[C@@H](C(=O)Nc4ccc(OC)cc4)N4C=Cc5ccccc5[C@H]4[C@@H]3C2=O)cc1	8969178	KVJDWPTYZIFSHS-XDZXDJIYSA-N	509.562	3.854	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)c(C)c1	12474189	RGXBFLJIQCRELE-QHCPKHFHSA-N	521.643	3.984	0	40	KHAB	
COc1ccc(OC)c([C@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	13028791	DXQYKXHWMMTTJU-RBISFHTESA-N	535.645	3.646	0	40	KHAB	
C[C@H](O)Cn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nc2ccc(Br)cc2c1=O	13121230	AHKGIAGIUOKOKS-KKUMJFAQSA-N	502.434	3.998	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1)S(C)(=O)=O	20061275	HZSCHCAIJFPELB-UHFFFAOYSA-N	517.629	3.518	0	40	KHAB	
O=C(NCc1ccc(-n2ccnc2)cc1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	20112728	VCBVJYILEOLCLY-DEOSSOPVSA-N	508.987	3.798	0	40	KHAB	
CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1	57641057	JAFDDMIHNQKLLL-AHWVRZQESA-N	502.619	3.898	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c2ccc(F)cc2)cc1	59852506	PARNNXDRTMOPJA-UHFFFAOYSA-N	591.683	3.852	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl	60060988	SCGNTBUNHGHSDC-UHFFFAOYSA-N	544.095	3.708	0	40	KHAB	
Cc1ccc(C)c(N(C(=O)Cn2nnc(-c3cccs3)n2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(O)cc2)c1	100329949	IONRHHMWGOGPPE-ATIYNZHBSA-N	546.653	3.794	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccc(Cl)cc2)cc1OC	100413158	BSXCNBSEDSTWMO-LVXARBLLSA-N	556.015	3.750	0	40	KHAB	
O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)N1CCN(c2ccccc2F)CC1	101036638	XKJJMIQTOJNFDN-UHFFFAOYSA-N	528.563	3.652	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)CC2)cc1	103531858	UMCLUZSHVHVGKF-VSGBNLITSA-N	592.737	3.677	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	103750747	GLDCGEXOXQKJJW-FNUHDPNESA-N	527.440	3.878	0	40	KHAB	
Cc1c(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c(=O)n(-c2ccccc2)n1C	113944651	FBVZSCXZWSIKOH-SFHVURJKSA-N	537.469	3.972	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	222538690	KEBGHIJLZFABOT-QFIPXVFZSA-N	552.093	3.599	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	222607978	FPSDXXDNAWQMCA-XMMPIXPASA-N	558.498	3.601	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222931324	ZBEVITHCKWNDTL-MRXNPFEDSA-N	516.010	3.718	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NCCc2ccc(OC)cc2)cc1	222946669	ODMVZCPEZXTCOI-HSZRJFAPSA-N	581.735	3.711	0	40	KHAB	
O=C(NCCc1ccccc1)[C@H]1CN(S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1	222987133	FHITVYDCIBBGHF-JOCHJYFZSA-N	501.402	3.764	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223017903	NRFJBZSESZAKPJ-OAHLLOKOSA-N	540.469	3.860	0	40	KHAB	
O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)c1	223161415	IRQIQSDDKQUZRJ-PKTZIBPZSA-N	513.019	3.998	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	223427550	XNSVQCZQCZOYQJ-MHZLTWQESA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223618885	ZXCJCQVTXYYKER-QHCPKHFHSA-N	537.682	3.893	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223619370	BIQUMKIYYGUUNZ-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	223780310	GBZNXJDPYMZVHK-NRFANRHFSA-N	511.619	3.883	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223794040	LRMMABLJYHHUNQ-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224068771	LMFMFFWUZHAIOW-HSZRJFAPSA-N	508.084	3.727	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	224098449	WFVUVYJQKNTHAM-AREMUKBSSA-N	523.655	3.834	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224130940	MDTITCZQHXNEEZ-QFIPXVFZSA-N	503.665	3.575	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224258108	HZEAHTODWBWFFY-XMMPIXPASA-N	529.703	3.944	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O	224833133	FDZFQXCZHBLEHM-MHZLTWQESA-N	551.709	3.934	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225191097	BRLFVGUXXAQAPX-DEOSSOPVSA-N	545.702	3.646	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225200597	LLNQYZVKKYGACI-QZTJIDSGSA-N	520.051	3.597	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225204253	DQKNUKUICSEQOE-XMMPIXPASA-N	521.630	3.987	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225223301	QFIKNFIEQBMXJM-DLBZAZTESA-N	528.046	3.586	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	225718729	NJHMTIKHXJFUSX-IBGZPJMESA-N	552.535	3.967	0	40	KHAB	
O=S1(=O)NC[C@H](O)CN(CC2CCCCC2)C[C@]2(COc3cc(-c4cccc(C(F)(F)F)c4)ccc31)C[C@H](O)[C@H](O)C2	253396455	DVEIECDZQOCRGO-QNVWVOQGSA-N	612.711	3.788	0	40	KHAB	
Cc1ccccc1S(=O)(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1	257281929	ORNOUWPVCPXOAJ-SANMLTNESA-N	520.095	3.662	0	40	KHAB	
CC(C)CN1C[C@@]2(CN(C(=O)C(C)(CO)CO)C[C@@H]2c2ccc(F)cc2)N(c2ccc(Cl)cc2)C1=O	257284560	PDDMMZWKYCOYHF-YIXXDRMTSA-N	518.029	3.733	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260772133	GSIURTXHOJIOFY-HXUWFJFHSA-N	503.640	3.766	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260811451	SCCSHHVERYMPSK-LJQANCHMSA-N	566.120	3.989	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	261031582	XIHPLIARPDPRQL-OFNKIYASSA-N	505.656	3.931	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261046944	ZKCBAJPTKCUHHQ-RDPSFJRHSA-N	561.701	3.692	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(C)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408769548	NSFHESAYBSQJOD-YLVTVWEBSA-N	557.466	3.886	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC(=O)OC)c(I)c4)c(=O)n32)cc1OCC	408936703	PPRRNYCSZFSIQU-ZYDFGXJWSA-N	757.397	3.734	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)c(OC)c4)c(=O)n32)cc1	409030406	DFWCPZOEFUHLLS-XSZPGNIMSA-N	506.624	3.903	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409092482	YXYUKUFHYWNBQV-WALVNQSHSA-N	568.095	3.699	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1ccc(OCC)cc1	409111545	DGIZWVDPUXEGMJ-LSFVIGSVSA-N	565.651	3.965	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C3\C(=O)N(CC)c4ccccc43)c2=O)=N1	409159953	CVUHUPRUNJRKMH-FOSWXRMZSA-N	566.079	3.977	0	40	KHAB	
CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1	409342393	BYFCHGNWOISDBE-UHFFFAOYSA-N	577.494	3.738	0	40	KHAB	
CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1C(=O)OC	409366643	TWJITLKXFSKYPK-OUKQBFOZSA-N	514.007	3.798	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccnc1)c1ccc(Cl)cc1	409374971	CKQZAHRFLNIWGW-MOPGFXCFSA-N	503.294	3.863	0	40	KHAB	
O=C(O[C@H](C(=O)Nc1ccccc1I)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1	409379636	YWXIOHAHTJFTCE-VQTJNVASSA-N	559.312	3.766	0	40	KHAB	
COc1ccc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)cc1OCCCn1ccnc1	585274115	WCAITTAYMXJMKM-SANMLTNESA-N	502.011	3.657	0	40	KHAB	
O=C(c1ccnc(N2CCOCC2)c1)N1CCC2(CCCCc3ccccc3OC[C@@H]3CCCN3C2=O)CC1	643557768	XOFVMUWYWWGDNU-SANMLTNESA-N	532.685	3.937	0	40	KHAB	
Cc1ccsc1[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	1341843	WUFJPKWJTRFIEB-UQBPGWFLSA-N	533.610	3.600	0	40	KHAB	
CCN(C(=O)COC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12)[C@@H]1CCS(=O)(=O)C1	3372959	VNFWWJQNOOPXLQ-GOSISDBHSA-N	531.428	3.857	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(C[C@H]1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1	8676914	KELGVILHUPBCEF-PXDATVDWSA-N	514.623	3.764	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc(N4CCN(C)CC4)o3)c2=O)=N1	8767166	CWAYZMJVHRMJSC-OLIAQGHGSA-N	574.106	3.872	0	40	KHAB	
CCOC(=O)[C@@H](CSCCCN1C(=O)c2ccccc2C1=O)NS(=O)(=O)c1ccc(Cl)cc1Cl	12859016	JIWRRFPBMRKCDM-GOSISDBHSA-N	545.466	3.623	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)cc1	13804224	WAUYDPGPJUSTJO-UHFFFAOYSA-N	503.993	3.618	0	40	KHAB	
O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21	15953890	OBRSQMGKGLVSLE-QUMGSSFMSA-N	508.486	3.542	0	40	KHAB	biogenic
COc1ccc(OC)c(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(=O)(=O)c2ccc(C)cc2)c1	22431385	MWRMFZQETMUAAQ-UHFFFAOYSA-N	523.611	3.973	0	40	KHAB	
Cc1cccc(C)c1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	59671365	MQJFDSSOKLYANA-AEFFLSMTSA-N	526.453	3.919	0	40	KHAB	
Cc1c(Cl)cccc1NC(=O)Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2ccccc21	62728306	ZUGFNLURXUNTTE-UHFFFAOYSA-N	501.930	3.862	0	40	KHAB	
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2	96022158	KJADALFZRFYNDT-UHFFFAOYSA-N	589.645	3.925	0	40	KHAB	
O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)cc1	96022564	WSNWVPPUPSRGTF-UHFFFAOYSA-N	560.057	3.849	0	40	KHAB	
O=C(COC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(OC(F)(F)F)cc1	97982279	YZGDEWCAHKUPHQ-MDZDMXLPSA-N	550.364	3.704	0	40	KHAB	
COc1cccc(C(=O)NC(=S)Nc2c(I)cc(I)cc2C(=O)O)c1	100008310	QLTGSLCWGAVKEU-UHFFFAOYSA-N	582.157	3.729	0	40	KHAB	
COc1ccc(OC)c([C@@H](C(=O)NCc2ccccc2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	100363071	HZGZBTRUOVEILP-IADCTJSHSA-N	543.624	3.514	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)[C@H]3[C@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccccc6)[C@H]45)[C@@H]3C2=O)cc1	101149020	FSZDTZYDUGCYOV-WWUWEVONSA-N	531.659	3.857	0	40	KHAB	
CCCCNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3cc(OC)ccc3OC)N2C1=O	102737487	AURZCNHFEKFACF-HXUWFJFHSA-N	537.642	3.731	0	40	KHAB	
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCCCNC(=O)C(=O)c3c(-c4ccccc4)cc4ccccn34)c2)C[C@@H](C)O1	102934774	QZEHJBSVXVJBET-DHIUTWEWSA-N	603.697	3.950	0	40	KHAB	
O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1	103020587	VBFYJIWXTBCDRO-UHFFFAOYSA-N	528.433	3.518	0	40	KHAB	
Cc1ccc(C)c(-n2c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c1	103127985	LCCCGCIIXUHQSK-AEFFLSMTSA-N	545.752	3.926	0	40	KHAB	
Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]([C@H](O)c2ccc(Cl)cc2)N[C@@]32C(=O)Nc3ccc(C)cc32)cc1	103504848	GOIXEKAKNYGVGJ-SHHGKLNCSA-N	501.970	3.615	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc1	139688428	FNYBRKVADUHQCH-UHFFFAOYSA-N	545.639	3.741	0	40	KHAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@H](C)n4nc(C(F)(F)F)c(Br)c4C4CC4)[C@H]3SC2)s1	150648522	KKPRHXAKGUKQMO-HNSSDMNUSA-N	653.528	3.794	0	40	KHAB	
CCOCCCN1C(=O)C2=C(N[C@@H]1c1ccccc1)N(C[C@H]1CCCO1)C(=S)N[C@@H]2c1ccccc1	195553699	FOSBJXSUUWAZTR-GPXOXTDOSA-N	506.672	3.866	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222487354	ZSUXZOBRHBVNET-PXDATVDWSA-N	517.692	3.818	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	222558533	HQYHTLCUOPSCIG-SANMLTNESA-N	525.646	3.540	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	222896985	LYOKAQSFPHUOQJ-HXUWFJFHSA-N	605.498	3.692	0	40	KHAB	
COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1	222961440	QEARYECJHYPMGR-LJQANCHMSA-N	520.582	3.717	0	40	KHAB	
CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCCc3ccc(OC)c(OC)c3)ccc21	223332577	XVMYXIHTPZDGRT-UHFFFAOYSA-N	537.638	3.776	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223390384	YTOCZJLEUWDRCM-OAQYLSRUSA-N	552.093	3.947	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223946594	VIACTLOGXHVPEC-HNNXBMFYSA-N	528.458	3.515	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224237693	BUXVGCYBRSKFGC-HXUWFJFHSA-N	508.084	3.930	0	40	KHAB	
C[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	224553078	OMZFKUOEJTWGQF-QFIPXVFZSA-N	523.655	3.782	0	40	KHAB	
Cc1ccccc1CN(c1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1)S(C)(=O)=O	224554594	IHWVVVYJQXQPPN-UHFFFAOYSA-N	507.656	3.723	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224754123	CWDDSAVVCXGSEX-HSZRJFAPSA-N	505.656	3.788	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225206829	AXHJHIVIMSMXOD-DEOSSOPVSA-N	561.676	3.619	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225209957	CESRTPGJEUDULP-SFHVURJKSA-N	524.481	3.549	0	40	KHAB	
O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225238159	YAUXHRMDYGLAJK-HHHXNRCGSA-N	559.688	3.920	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225562117	JBNGPJCBTAPRBE-VWLOTQADSA-N	546.064	3.940	0	40	KHAB	
COc1ccc(CN(C)C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	226011271	HNRSLXPOEFUUCM-UHFFFAOYSA-N	512.628	3.604	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)[C@H](C)C(=O)NCC(C)C)c1	260934073	XRUIAJLDMAKFFF-JOCHJYFZSA-N	613.708	3.990	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260956936	KQGMYLJJJZMMIY-OALUTQOASA-N	552.093	3.599	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	408629457	BMZPOTGIAKRBTC-JOCHJYFZSA-N	567.664	3.755	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC(=O)O)c(I)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408833416	KAGPYYGQRKQYLU-CMYPOMNDSA-N	697.345	3.937	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(I)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408834531	WLBFFNMFZOKCGK-FJWZAKCXSA-N	604.466	3.896	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408940128	OCTVIOSZEODSLD-QTQKINJDSA-N	706.555	3.751	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccc(OC(C)=O)c(Br)c4)c(=O)n32)cc1OCC	408954499	XHMYMTIALZYPOP-VWHXEVSBSA-N	601.475	3.503	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	408980089	UORZIFPETYMFOD-OGEXXFCLSA-N	613.692	3.833	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408991136	ZFBDIBDZINSLPJ-VVNKCDPRSA-N	645.528	3.902	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1	409032374	CXISLFDKKIMVEC-AQIZGWBQSA-N	625.545	3.540	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(N4CCOCC4)o3)c2=O)=N1	409046972	SRZSFZDBXJJPMD-YHHBSCGTSA-N	572.083	3.670	0	40	KHAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2CCc2ccccc2)CC1	1382291	PAVDHXXEHGUIDH-AREMUKBSSA-N	514.630	3.684	0	40	KHAB	
COc1cc(-n2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)cc(OC)c1OC	2245597	JDNMPPWLOOGVFL-UHFFFAOYSA-N	527.537	3.840	0	40	KHAB	
COc1ccc(Cn2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)cc1OC	2333403	OLEPEOXFVPUVQU-UHFFFAOYSA-N	511.538	3.891	0	40	KHAB	
COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1OC	2433615	PLLFGMUIEJUCAR-FICKONGGSA-N	524.529	3.831	0	40	KHAB	
Cc1nn(-c2ccccc2)c2sc(C(=O)OCCN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc12	3242120	SFWFBHCGJQLURN-UHFFFAOYSA-N	528.631	3.698	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)CSc1nnc(SCC(=O)Nc2ccccc2C(=O)OC)s1	6904244	DQZJURMCVHIENK-UHFFFAOYSA-N	532.625	3.573	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccc(OCC)cc1	9085882	UDLNXUYZFFGKCY-JNWJWRTLSA-N	511.603	3.729	0	40	KHAB	
Cc1cc(C)cc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)c1	13727898	ONPSCLYQULSHMH-YSRRZRNESA-N	504.590	3.993	0	40	KHAB	
CCOC(=O)c1ccc(-c2ccc(/C=c3\sc4nc(-c5ccc(OC)c(OC)c5)nn4c3=O)o2)cc1	13748178	CBLSKGGIQAQEAZ-HMAPJEAMSA-N	503.536	3.820	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1	20460897	MQKGBXORLGJAGZ-UHFFFAOYSA-N	508.581	3.936	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N	35636023	WURGZWOTGMLDJP-XEXVLEQXSA-N	528.697	3.709	0	40	KHAB	
CC(C)C[C@@H](NC(=O)c1cccs1)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C	38536861	DWNDHQHGEDTLTB-HXUWFJFHSA-N	512.705	3.835	0	40	KHAB	
O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)[C@H]1CC(=O)N(c2ccccc2)C1	38638246	CMMWNKYLAAOJPG-BKMJKUGQSA-N	530.600	3.587	0	40	KHAB	
COc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)Nc4cc(C)ccc4C)CC3)nc2s1	41085867	YQXNFVFRTSWMIS-UHFFFAOYSA-N	504.616	3.793	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	70705552	MMNUQQYQOPVVFV-NVNPJPSRSA-N	554.990	3.776	0	40	KHAB	biogenic
CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccc(OC(C)C)c(OC)c3)c2=O)=C(C(=O)OCC)[C@H]1c1ccc(OC(C)C)c(OC)c1	97968574	ZFXZKIZPNWHVCC-WYRUCBEGSA-N	652.766	3.532	0	40	KHAB	
O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1	101312636	GTHSUEMIAWOLAO-CQAGSAPUSA-N	525.458	3.718	0	40	KHAB	
O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1	103044611	QFAHLVLPMKUHRU-UHFFFAOYSA-N	559.010	3.540	0	40	KHAB	
CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1cc(Br)ccc1N1CCN(CCO)C[C@H]12	103405470	WYIVSGKTNNUPOE-JTHBVZDNSA-N	503.828	3.551	0	40	KHAB	
COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(C)=O)CC2)c(Cl)c1	105317004	CLPFYJSSGPUDNI-UHFFFAOYSA-N	525.856	3.906	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	105511855	HFZWTVOQFQYVHD-WLJFKGHSSA-N	557.466	3.886	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCc3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2	108448550	QMNAQJCDSOGDRO-DEOSSOPVSA-N	545.636	3.634	0	40	KHAB	biogenic
CCOc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	113937688	BFIIMUKWNPIONG-UHFFFAOYSA-N	514.600	3.623	0	40	KHAB	
CCOC(=O)/C=c1/s/c(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)c(=O)n1CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	150596725	IXRYBFKHUXBTKF-DXCMWQDSSA-N	650.562	3.538	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	163642352	QQKHFTODKFMULG-IZBTWGKQSA-N	631.501	3.512	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222456578	POLLAZPEVPITHT-HSZRJFAPSA-N	537.682	3.979	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222557990	SQVLMGYXVYCBEH-SANMLTNESA-N	525.646	3.595	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCCc2ccc(OC)cc2)cc1	222716691	XGZREMBOEKDJBT-HSZRJFAPSA-N	551.709	3.702	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223439518	VBPLBLBANRYRQU-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223478070	SZKMSRNCBUUKDK-LJQANCHMSA-N	534.000	3.721	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223707761	XCZIIHRAYDQBEF-IBGZPJMESA-N	590.073	3.999	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223948167	MVWXSTFIFLUSRI-INIZCTEOSA-N	589.350	3.921	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224135339	GKOSYZIPJITLNC-INIZCTEOSA-N	542.471	3.686	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	224532019	PKAWCKUPYALBFQ-QFIPXVFZSA-N	508.084	3.994	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	224715378	JRNNNAAMHDSWGD-IBGZPJMESA-N	538.508	3.774	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224801511	BDHKQUPCEJOTBF-HXUWFJFHSA-N	523.099	3.513	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224962194	NRLYNSKBAKPXLB-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	225198220	BFBDKZZKDJQDNZ-LJQANCHMSA-N	591.471	3.650	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225221941	SBJOHJZSAKTRPE-LJQANCHMSA-N	596.544	3.710	0	40	KHAB	
CC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)c(OC)c1)c1ccc(S(C)(=O)=O)cc1	225548188	LZANDRMLICBEHD-NCJDQSJGSA-N	512.584	3.739	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c2ccccc2O1	226077781	PXVRFERDFFVQQG-RLWLMLJZSA-N	554.068	3.851	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)NC4CCCCC4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)cc1	231619997	SHQCEMLQVKQECN-VEGNAKSZSA-N	549.712	3.676	0	40	KHAB	
CC(C)c1nccn1CCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257258165	KSQBMAHOWAPICD-URXFXBBRSA-N	560.537	3.619	0	40	KHAB	
O=C(O)c1cnc(N2CCN(CCOc3ccc(F)cc3)CC2)nc1COc1ccc2c(c1)CCCC2	257311332	UIYXZNSZJPWALE-UHFFFAOYSA-N	506.578	3.973	0	40	KHAB	
CCc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260707405	BZNMNNIUVSRKCD-OAQYLSRUSA-N	517.692	3.746	0	40	KHAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCCC1=CCCCC1)c1ccccc1)S(C)(=O)=O	260717098	IDJICCJOWIKPSE-SANMLTNESA-N	515.651	3.794	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260962773	LGZIPRXGBMVCSL-GGAORHGYSA-N	517.692	3.800	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1	408610294	OSYBQJUKFRRZQU-UHFFFAOYSA-N	524.595	3.706	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O	408682368	GEIRFWLVNCCHII-NZKJHGSESA-N	539.426	3.882	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)Cc2ccccc2)cc1OC	409065449	SHCOWCCKASCCFQ-UHFFFAOYSA-N	544.073	3.897	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OC)cc4OC)c(=O)n32)cc1	409083828	VUWSZMLPATZMQV-QPJBPQEWSA-N	541.629	3.900	0	40	KHAB	
Cc1cccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccccc2)c1C	409116204	JRHAJUUMBMORMG-UHFFFAOYSA-N	501.630	3.533	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Br)c1O[C@@H](C)C(=O)O	409398313	CTIBFPPHMLQKCU-BNDQCTAISA-N	616.215	3.935	0	40	KHAB	
CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)c2ccc3c(c2)OCO3)CCO1	585282901	BPIQOGFYTZTHEE-LJAQVGFWSA-N	520.557	3.893	0	40	KHAB	
Cc1ccc(C)c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2c(C)n(C)n(-c4ccccc4)c2=O)C3=O)c1	2208874	RJMCPRRRGQAHHM-UHFFFAOYSA-N	523.545	3.942	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)OCCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	3223794	ASUFGINDXQZSRH-SALAOISXSA-N	558.656	3.766	0	40	KHAB	
CC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2nc3ccccc3s2)CC1	6015070	XYXPWCIOQBWWJU-QHCPKHFHSA-N	544.641	3.520	0	40	KHAB	
O=C(NCc1cn2cc(Br)ccc2n1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	6134373	QXSZVRADXCOINV-UHFFFAOYSA-N	511.829	3.855	0	40	KHAB	
CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN(CCCCCO)C(=O)[C@]2(C)c2[nH]c3ccccc3c21	8789753	DXSUJUXEXCFXSJ-PBBNMVCDSA-N	505.615	3.769	0	40	KHAB	biogenic
CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)Cc3ccc(OC)c(OC)c3)scc12	9381524	KAKBMJIKRSGIHB-UHFFFAOYSA-N	511.531	3.961	0	40	KHAB	
CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cc(Br)cc(C)c2OC)c1	9907920	ZSHWWGPGTGEFPQ-UHFFFAOYSA-N	518.408	3.864	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc([C@@H]4SCC(=O)N4Cc4ccco4)cc3)CC2)cc1	10288482	OBRXPJOJDDWVLM-SANMLTNESA-N	525.652	3.509	0	40	KHAB	
CNC(=O)COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N(C)C)c3)c3ccccc23)cc1	17147520	KHLGGBDLHWZDJF-UHFFFAOYSA-N	505.600	3.724	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3)CC2)cc1C	22247414	OKCIEGCOKJTXBC-AREMUKBSSA-N	507.656	3.632	0	40	KHAB	
O=C(NCCN1CCOCC1)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(F)cc3)N2C1=O	38140019	DMSRUJBXNPIECM-LMSSTIIKSA-N	567.621	3.852	0	40	KHAB	biogenic
CCOc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)ccc1O	38145920	VCRWTQYKKQLCRK-HLADLETHSA-N	586.649	3.564	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1cccs1	103764881	RVRBOTDRPAHYGR-RTWFUWSXSA-N	530.627	3.784	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222535030	UYAPCCDJLHTNIV-HHHXNRCGSA-N	555.672	3.767	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3c(OC)cccc3OC)cc2)cc1Cl	222731579	PBPVGJIBQNUIQP-UHFFFAOYSA-N	520.991	3.862	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223051559	JBSVIRVSFYTUMX-FQEVSTJZSA-N	503.665	3.573	0	40	KHAB	
CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(Cl)ccc3O2)s1	223150925	QUBQDFQNNDSHGV-KRWDZBQOSA-N	527.049	3.907	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223733325	RKKXHSRTNCLWDE-DEOSSOPVSA-N	545.702	3.646	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	224030317	URNHWPNISVAQKR-SFHVURJKSA-N	524.083	3.755	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224048314	FFGRJQQDSONSIK-AREMUKBSSA-N	565.692	3.656	0	40	KHAB	
COc1ccc(OC)c([C@H](C)NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	224583809	UPLWDMAOASYPJA-SFHVURJKSA-N	574.652	3.811	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224737703	GYOHFJYCLRJNJW-IBGZPJMESA-N	509.619	3.763	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225065758	GOKJLDURXYDCCY-RBUKOAKNSA-N	538.508	3.856	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225122749	RTMVNUNGHBGMOO-MHZLTWQESA-N	597.734	3.643	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225541677	QKYZRUZSUYPFGR-CJFMBICVSA-N	515.676	3.686	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225742582	BIEJTEZDTXYXTI-MUUNZHRXSA-N	568.715	3.851	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1C	260731083	CCYRQQFFEGZMCA-HHHXNRCGSA-N	551.665	3.515	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccc(Cl)cc3)Oc3ccc(C)cc32)cc1	260841645	BFSRNDJIBZRKBD-XMMPIXPASA-N	501.004	3.972	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	260996738	QWOKZYJSNMQLOH-KNQAVFIVSA-N	552.535	3.980	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	261098186	VKYDSIZDZHAZGO-MSOLQXFVSA-N	571.513	3.533	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3cc(C)cc(C)c3)n(NC(=O)C(=O)Nc3ccc4c(c3)OCO4)c12	408606053	LEONNJRSCRDBBA-UHFFFAOYSA-N	500.511	3.957	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)Nc1cccc(C(=O)O)c1	408652182	HKPVEIXJTLBMNO-CFDLBASYSA-N	521.356	3.917	0	40	KHAB	
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)cc1	408705398	DXEAFKDNDLAPOZ-UHFFFAOYSA-N	531.656	3.513	0	40	KHAB	
CCOc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1	408711047	QETKOBFEOFBLQJ-UHFFFAOYSA-N	581.691	3.671	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(C)n4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	409161723	PCVSVNWRIXNTSX-MLJBDGAYSA-N	592.699	3.967	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2cccc(Cl)c2)ccc1OC(C)=O	409388125	UHNKHWABOFSHIC-UIOOFZCWSA-N	643.985	3.682	0	40	KHAB	
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)NCCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	583652731	BITKQPNZDUODJP-QPPBQGQZSA-N	539.632	3.798	0	40	KHAB	biogenic
COc1cc(CN(CCO)C[C@@H](O)CN2c3ccccc3Sc3ccccc32)ccc1OCCN1CCOCC1	585270760	BBEPATHKDXPSOU-RUZDIDTESA-N	565.736	3.864	0	40	KHAB	
Cc1cc(OC[C@@]2(O)CN(Cc3cccc(OCCCN4CCCC4=O)c3)CC[C@@H]2O)cc(C)c1Cl	585282499	LDYLCQCPDRCSJC-LSYYVWMOSA-N	517.066	3.725	0	40	KHAB	
Cc1cc(C(=O)N2CCC[C@](COc3cc(C)c(Cl)c(C)c3)(CC(=O)N3CCC(O)CC3)C2)n[nH]1	585288259	ZMGTVQHQGPVSKB-SANMLTNESA-N	503.043	3.663	0	40	KHAB	
Cc1nc(CC(=O)N(C)CCCC[C@H]2C(=O)N(C)CCCCCOc3ccccc3C(=O)N2C)cs1	643559500	LTIDETWIMRHJQL-QHCPKHFHSA-N	514.692	3.785	0	40	KHAB	
Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	903748	BGBZYMGJOPCDLY-BVAGGSTKSA-N	532.576	3.759	0	40	KHAB	
COc1cc2c(cc1OC)CN(C(=O)[C@H]1Cc3ccccc3CN1S(=O)(=O)c1ccc(F)cc1)CC2	949163	FHYVEDHMLAGFGI-XMMPIXPASA-N	510.587	3.543	0	40	KHAB	
CS(=O)(=O)c1ccc2nc(NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc(Cl)cc3)sc2c1	3194191	OLOUQOUOWADTGH-KRWDZBQOSA-N	514.050	3.535	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cc(OC)ccc1OC	3301984	FGNDOZQSHTYFGQ-UHFFFAOYSA-N	505.552	3.920	0	40	KHAB	
Cc1cc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)ccc1Br	8451980	ILZSASLJLHSLCO-UHFFFAOYSA-N	542.261	3.577	0	40	KHAB	
CCN1C(=O)[C@](O)(CC(=O)c2ccc(I)cc2)c2cc(Br)ccc21	8921870	SFOMQZRBQJQARS-SFHVURJKSA-N	500.130	3.881	0	40	KHAB	
Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(CN2CCC4(CC2)OCCO4)c2ccccc23)cc1Cl	12462302	FFBIWQRJPXKFAF-VWLOTQADSA-N	500.020	3.724	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1	12477794	ZWAZNHKTDQWEAS-QHCPKHFHSA-N	522.631	3.996	0	40	KHAB	
COc1cc(/C=C/C(=O)OCCOC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	12614931	UVWYICDXSCRRJD-FIFLTTCUSA-N	502.516	3.551	0	40	KHAB	
Cc1nc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2c3c(sc2n1)CCCC3	13527101	YKOMYAQYFUBTIL-UHFFFAOYSA-N	518.686	3.630	0	40	KHAB	
Cc1cccc(N2CCN([C@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)c1C	19941556	LPIWGAYJDVEEAI-YIXXDRMTSA-N	513.646	3.530	0	40	KHAB	
Cc1ccc(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	32640214	JRZLIORMJPPWNA-HKUYNNGSSA-N	508.463	3.779	0	40	KHAB	
CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)CC2)c1	34797421	UVAHQLBZTKQNRX-GKVQRAMASA-N	507.649	3.837	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1Cl)[C@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	35379648	OYJAVPQCOQZFSL-HZTMJRFTSA-N	508.965	3.880	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1	60028636	ZNUQGWOBBWTRSA-UHFFFAOYSA-N	590.551	3.967	0	40	KHAB	
CC1(C)C[C@H](N=C[C@]23CC[C@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]23O)CCO1	70692404	NRDPILNQZQLTHU-MIMYOGKPSA-N	515.691	3.728	0	40	KHAB	biogenic
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	97957632	KDULMDNOZVLALH-OWXSRONMSA-N	579.030	3.890	0	40	KHAB	
CCCOc1ccccc1[C@H]1C(C(=O)OCC)=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(N)=O)cc3)c(=O)n21	97959547	XIUNKPXRIZDHFV-GELNIQQISA-N	597.693	3.589	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](CC(C)C)N[C@]4(C(=O)N(CC(=O)N5CCc6ccccc65)c5ccccc54)[C@@H]3C2=O)cc1	100182305	PGZILDWXWNYEMZ-RSONSDKCSA-N	605.695	3.600	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](c2ccc(C)o2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1	100324722	SRKMSPDCXAAOEJ-HSZRJFAPSA-N	533.610	3.747	0	40	KHAB	
COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C	101114677	WWHDJJDKTKLCPB-ZNZIZOMTSA-N	542.523	3.838	0	40	KHAB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C)cc1)CC(=O)Nc1ccc(C)cc1	102925172	VKJQESULAQXELJ-UHFFFAOYSA-N	538.626	3.539	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)c4cc(C(=O)O)ccc4C(=O)O)cc3)C2=O)cc1	113480956	VAUSKJMJYZSLTM-QFIPXVFZSA-N	562.556	3.936	0	40	KHAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)Oc2ccc(Cl)cc21	139706145	UNFGNQLKSOJKTQ-OAQYLSRUSA-N	556.449	3.960	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1	222952740	NIPAQZZZSNUTHC-QHCPKHFHSA-N	607.729	3.875	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223099966	LJHPPCKYBMXMRG-RUZDIDTESA-N	528.074	3.882	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223211164	PXZXMXMNKAOHFQ-MHZLTWQESA-N	554.688	3.523	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223254201	OEOPPJORZNMACP-QGZVFWFLSA-N	542.471	3.688	0	40	KHAB	
C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccc(S(C)(=O)=O)cc1	223859169	XSRPVKPXYBDJLE-DOTOQJQBSA-N	533.499	3.816	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223954947	GOMKZWVRUCSZNX-GOSISDBHSA-N	538.508	3.721	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224068382	GTYPNMINRJMEIF-INIZCTEOSA-N	589.471	3.528	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224099956	AIHUORWUJXTTQO-INIZCTEOSA-N	542.471	3.686	0	40	KHAB	
Cc1cccc(N(Cc2ccc(C(=O)NCc3cccc(CN4CCOCC4)c3)cc2)S(C)(=O)=O)c1	224726871	IAVPNJVLFKQPNW-UHFFFAOYSA-N	507.656	3.723	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCN1C(=O)c2ccccc2S1(=O)=O)[C@H](Cc1ccccc1)C(=O)NC(C)C	224789560	RCXHNBGYLKPFFK-AREMUKBSSA-N	547.677	3.694	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224969565	XWOCQWSWNKRXNM-SANMLTNESA-N	531.719	3.864	0	40	KHAB	
Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(C)c1	224986341	UBUXMXLYAXXPMO-QHCPKHFHSA-N	513.704	3.978	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](Cc1ccccc1)C(=O)NC(C)C)c1ccc2c(c1)OCO2	225129155	KKPJFUBEYJDPOV-MHZLTWQESA-N	595.718	3.745	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	225222155	BIRNXKWAVHBLIM-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
COc1ccc(OC[C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1	225657841	WDOWYBKOHVTYPE-LLVKDONJSA-N	517.416	3.852	0	40	KHAB	
O=C(O)[C@@H]1Cc2c([nH]c3cc(-c4ccc5c6c([nH]c5c4)[C@H]4CCC(=O)N4[C@H](C(=O)O)C6)ccc23)[C@@H]2CCC(=O)N12	245240764	SLJZXEUQNITRKF-KIHHCIJBSA-N	538.560	3.662	0	40	KHAB	
COc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c1ccccc1	260751263	QABHXVXBLUYNDB-HSZRJFAPSA-N	537.682	3.875	0	40	KHAB	
CC[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	260932772	MXOYMEXWENVIEB-BFUOFWGJSA-N	507.461	3.819	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260950287	SGHCYQZGGVJFGQ-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(I)c1OC(C)C	408552426	UANIBARUYRUICW-MHWRWJLKSA-N	530.384	3.746	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cc3F)C2)cc1OC	408561673	UZYANOKQKWUDGT-ZDUSSCGKSA-N	501.374	3.645	0	40	KHAB	
O=C(NC[C@H]1CCCO1)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2)cc2cc(Cl)ccc21	408581396	SVFHVKXDBLNZKN-QGZVFWFLSA-N	519.783	3.675	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc(C(=O)OC)c1	408610114	NSUOCJFWXDCYHC-UHFFFAOYSA-N	540.594	3.719	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)n(NC(=O)C(=O)NC[C@@H]3CCCO3)c12	408612860	ZATKKXWVWCQECW-HNNXBMFYSA-N	505.358	3.574	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Cl)cc3Cl)c2=O)=N[C@@H]1c1ccc2c(c1)OCO2	408730055	DWIITPLUAXLSMO-WQLLJXGDSA-N	517.390	3.943	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4c(C)[nH]c5ccccc45)c(=O)n32)cc1OCC	408933704	KFKGCHMFUTXFRX-RVEICJNFSA-N	517.607	3.605	0	40	KHAB	
CCOc1cc(Br)c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409031461	GVFZKKLDWSJKBN-QCHPHUCNSA-N	557.466	3.968	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409083725	OMXDBXROZLHGKC-YOKWNPFVSA-N	573.465	3.674	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1I	409103640	CTRWMJXFWUNADI-VCHYOVAHSA-N	689.244	3.678	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OC)c4)c(=O)n32)cc1	1413776	DYGIUGBJBQOMLX-KDSDTBODSA-N	511.603	3.891	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3O)c(=O)n2[C@H]1c1ccc(OCC)cc1	2120443	WEHPTVDQEYQQBK-AFHVAHMMSA-N	573.465	3.674	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	6244910	XSJNQDUDAYMQMW-XMMPIXPASA-N	541.578	3.708	0	40	KHAB	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3C1(C)[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]21	6544888	VYXWNPGKYXPJNL-QDOUPJLISA-N	526.589	3.744	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C)c(OC)c1	8452253	XVXMBYUEBCKNPG-YOKWNPFVSA-N	557.466	3.886	0	40	KHAB	
O=C([C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	8454218	JTICGKFHMXUUSZ-YTTGMZPUSA-N	644.819	3.684	0	40	KHAB	
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=NN2[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1	9427556	SOZZZIROBLNBEK-UEQSERJNSA-N	500.942	3.866	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)cc1OC	10315119	NVGJTIGHZDQKAV-UHFFFAOYSA-N	511.600	3.609	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(=O)OC)cc1	13023804	VIVMYLWTQJLFAG-RUZDIDTESA-N	514.586	3.692	0	40	KHAB	
CC[C@@H](c1nnnn1CCOC)N(CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)ccc(C)c2[nH]c1=O	13065297	JSRCHLJGZZPRKD-DEOSSOPVSA-N	534.661	3.991	0	40	KHAB	
O=S(=O)(NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCCC2)cc1	13151352	RIBRMAXWVMNUKQ-JOCHJYFZSA-N	510.653	3.807	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)S(C)(=O)=O)cc1	20060864	BYFWXPIBCHZINB-UHFFFAOYSA-N	508.021	3.854	0	40	KHAB	
CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712368	MKCCVWPOXJROOY-YSRRZRNESA-N	518.573	3.579	0	40	KHAB	biogenic
Cc1cc2c(cc1C)C(=O)C[C@H](c1cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc3c1OCOC3)O2	85893686	BHRXLMIIGHQZNI-XMZZPRPSSA-N	770.884	3.581	0	40	KHAB	
COc1ccc(CNc2nc(NCc3ccc(OC)c(OC)c3)n(S(=O)(=O)c3ccccc3)n2)cc1OC	97995301	CQORIZQGCZLXGW-UHFFFAOYSA-N	539.614	3.774	0	40	KHAB	
COc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)ccc1O	100584971	UBCBUPVTRIWICX-INMHGKMJSA-N	519.398	3.709	0	40	KHAB	
CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	100936377	FRTLUKMXPFRRIC-WBVHZDCISA-N	521.165	3.509	0	40	KHAB	
COc1ccc(-n2c(SCC(=O)Nc3oc(C)c4c(C)n[nH]c(=O)c34)nc3ccccc3c2=O)cc1OC	102909982	KPWIUSNRVGDDCZ-UHFFFAOYSA-N	533.566	3.580	0	40	KHAB	
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	103099854	GZPIIJSWCLUEOM-LJAQVGFWSA-N	591.686	3.570	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3Br)c(=O)n2[C@H]1c1ccc(OC)cc1	105498887	HQIHFRCAXPZPIK-WLJFKGHSSA-N	543.439	3.578	0	40	KHAB	
CCCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OCC	106709480	XHXHUXZIOKQOHR-ATVHPVEESA-N	513.410	3.532	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1ccc(Br)cc1	214287571	RFZLJEAGHBYSQJ-FYJGNVAPSA-N	547.427	3.932	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	222543295	OAZGEKXPICVPPZ-GOSISDBHSA-N	518.010	3.838	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	222669468	IJWCLLDWCAZJOU-DEOSSOPVSA-N	576.488	3.740	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222723392	QPLPAXASNXSKKM-DEOSSOPVSA-N	606.528	3.917	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222770744	UJCJZBFEFOWZKZ-XMMPIXPASA-N	606.528	3.917	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H](C)C(=O)NCc2cccnc2)cc1	222952446	GRIXNHXWMRSBLF-QHCPKHFHSA-N	564.708	3.541	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223286384	UBBNDTHHXVSJAQ-JOCHJYFZSA-N	533.691	3.500	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223287480	QXTQUBWSTAQMNG-AREMUKBSSA-N	558.100	3.891	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223623022	DPGMCDQXWMCUIC-QFIPXVFZSA-N	524.083	3.691	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223982861	LBIOOHAZEKOZCH-VWLOTQADSA-N	517.692	3.820	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224114531	SHRLFSSILZEMPM-QGZVFWFLSA-N	571.513	3.533	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCC3(c4ccccc4)CCOCC3)Oc3ccc(C)cc32)cc1	224125471	BHSSZWRIYXSUFX-MHZLTWQESA-N	536.650	3.825	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224727867	XJGNPCRQOBDYDF-QHCPKHFHSA-N	566.120	3.847	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	224743706	IUVBUMZFBVWBGF-SFHVURJKSA-N	596.544	3.708	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	224851969	UGXVMJDGBLTHSK-OAQYLSRUSA-N	571.671	3.982	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225055106	YXGQHXRBMKMYAY-AREMUKBSSA-N	528.719	3.864	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225240952	FSFJUSVKJYKDIC-VQTJNVASSA-N	521.655	3.713	0	40	KHAB	
C[C@@H]1Cc2cc(Br)ccc2N1C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1	226020745	OJTWKCPNAWSGOE-GFCCVEGCSA-N	502.228	3.810	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC)S(=O)(=O)c1ccc(C)cc1	260574248	QSAAMFMVCZHJDX-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261119300	ZCJSIWLQFFXYHQ-RLWLMLJZSA-N	583.682	3.875	0	40	KHAB	
O=C(COc1ccc(N2C[C@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1)Nc1cc(Cl)cc(Cl)c1	408581286	SEUZFBNTVRUBFV-VFNWGFHPSA-N	506.386	3.659	0	40	KHAB	
CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C	408594886	CWSXAEYWVBHKOW-JOCHJYFZSA-N	525.631	3.951	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	408604708	HWPVCMKEVWOMFD-UHFFFAOYSA-N	528.583	3.641	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)cc2)no1	408675954	CGGZHUJJEBFEKE-PAIGMYNKSA-N	533.540	4.175	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409028976	WBQFFDWOCUAKEF-UHFFFAOYSA-N	514.556	3.665	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(Br)cc1	409337438	UROBRZOTUCTSLX-WLJFKGHSSA-N	543.439	3.578	0	40	KHAB	
Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)cc1	409354131	YTEDVHGMMJFCDO-UHFFFAOYSA-N	521.384	3.640	0	40	KHAB	
COC(=O)C[C@@H](c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O)c1cc2ccccc2n(C)c1=O	524730765	WPWBKCKVPBKPSG-SONOPUAISA-N	544.560	3.876	0	40	KHAB	biogenic
COc1ccc(CN2CCOC[C@](O)(COc3cccc(Cl)c3)C2)cc1OCCCn1ccnc1C	585274170	WZXDTNNXOYZFLK-MHZLTWQESA-N	516.038	3.965	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)NCc2ccc(F)cc2)NC(=O)c2ccccc2OCCCCCCN(C)C1=O	1615161587	WAEWEGLQAOVOHK-SVBPBHIXSA-N	582.717	3.963	0	40	KHAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(C(C)C)cc3)c2=O)=C(C(=O)OC)[C@H]1c1ccc(C(C)C)cc1	2051433	UOCGVQLJQAZWGC-ZBDCHNAPSA-N	546.689	3.797	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)Nc1ccc2c(c1)OCCO2	3414651	LCEQZFUXNPWXOO-FQEVSTJZSA-N	505.552	3.524	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cccc(C)c3[nH]c2=O)N2CCN(c3ccc(F)cc3)CC2)cc1	6443727	OJRJRPQTEVTCNB-NDEPHWFRSA-N	539.615	3.931	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@@H](C(=O)NC1CCCCC1)c1cccs1	6600166	VMDLEIXPKNHDRH-AREMUKBSSA-N	570.716	3.864	0	40	KHAB	
COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3oc4ccccc4c32)cc1OC	9603256	LDGQPQZHEYSXOH-UHFFFAOYSA-N	513.550	3.583	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)cc1	12481441	UFNMMJZNCYDJCE-KDYSTLNUSA-N	501.562	3.949	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(=O)OC)cc1	13032514	GVHZKHBDOWCEFC-XMMPIXPASA-N	503.559	3.890	0	40	KHAB	
COc1cccc(N(CC(=O)NCc2ccc(OC)c(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)c1	20015059	HOBYAMSPDAQNTF-UHFFFAOYSA-N	514.600	3.541	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O	60060600	ZVZYCYNPGSBAHG-UHFFFAOYSA-N	559.641	3.823	0	40	KHAB	
CC[C@@H](CO)NC[C@@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21	98048127	FHTMETYSLCJRQS-LSDHHAIUSA-N	564.205	3.725	0	40	KHAB	
O=C(OCN1C(=O)c2ccccc2C1=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1cccc(Br)c1	100097535	PGVBMGZPWFZWMB-JMIUGGIZSA-N	549.333	3.746	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1	100294797	NVAKMGYWCHWUIB-GSAPITJQSA-N	548.061	3.627	0	40	KHAB	
O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	101081774	DMYAJZLSGNRMRL-UHFFFAOYSA-N	525.428	3.935	0	40	KHAB	
C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1	102383493	RBEUADOGLCTJHQ-OAHLLOKOSA-N	534.660	3.812	0	40	KHAB	
CCn1cc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	102920736	RTPMXFYRTQVCQW-UHFFFAOYSA-N	549.619	3.980	0	40	KHAB	
Cc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1	105508888	ODASZSPSXOFSNB-UHFFFAOYSA-N	542.057	3.917	0	40	KHAB	
C[C@@H](NC(=O)COC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O)[C@@H]1C[C@H]2CC[C@H]1C2	110563071	PWSIAHNJPUQWRA-OLPIVMHESA-N	507.008	3.944	0	40	KHAB	
O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5c(F)cccc5Cl)c4n3)CC2)cc1	150369633	ABGWKYXMXDVUEW-UHFFFAOYSA-N	664.185	3.947	0	40	KHAB	
C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222722717	XASSYUHGHCPKTE-HSZRJFAPSA-N	577.703	3.866	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(Cl)cc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1	222783475	NTBDZCMKNNMOPU-NRFANRHFSA-N	558.100	3.844	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223540505	KFOHMBSJSSWYCL-SFHVURJKSA-N	512.047	3.621	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)ccc2Cl)cc1	224219907	NNHLTVZXNZIEQR-UHFFFAOYSA-N	552.074	3.508	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224307523	RRPSHEDUPRHLEB-JOCHJYFZSA-N	550.077	3.701	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224695510	IMBBRHNEFOHLTA-JOCHJYFZSA-N	541.089	3.672	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224829400	VVPIHSURWQDRSN-SFHVURJKSA-N	507.603	3.597	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225115185	CZVZTXVOIQGHIN-NHCUHLMSSA-N	531.675	3.602	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225433763	BYTOXBLASSBFMV-QFIPXVFZSA-N	538.508	3.591	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225642330	CUQVOIYPNMALHR-QGZVFWFLSA-N	529.490	3.548	0	40	KHAB	
O=C(Nc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	245333825	AXRWVEQNHQPOTR-CATQEZEXSA-N	519.557	3.562	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260824306	XSWODUYJRWEAQI-GOSISDBHSA-N	613.518	3.542	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	261015134	VCIJWKOUCLTAIZ-GOTSBHOMSA-N	595.718	3.994	0	40	KHAB	
CC(C)[C@]1(O)N2CC[C@H](C[C@H](O)CC(=O)O)O[C@]2(c2ccc(F)cc2)[C@@]2(c3ccccc3)O[C@@]21C(=O)Nc1ccccc1	299872154	MVZMCOIMLLJPJD-RAJLFYKPSA-N	590.648	3.957	0	40	KHAB	in-vitro
COC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O	408549452	TVTUTLADALATJS-LZYBPNLTSA-N	568.174	3.555	0	40	KHAB	
Cc1c(Br)ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1C	408683124	HNHSZOFYRVHKKW-CQQGMMLSSA-N	551.437	3.966	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccc(Cl)c(Cl)c1	408687576	PCPRKRFNCYGZIM-PJCVJJCRSA-N	513.377	3.894	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1C(=O)N1CCCCCC1	408693464	VQEQIYACWJVJFS-UHFFFAOYSA-N	550.684	3.770	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c2=O)=N1	408882973	SBSHAQUCMJPFTL-MFCBUNOESA-N	580.659	3.530	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409026785	YEAUXWIOOJUQEX-UHFFFAOYSA-N	528.583	3.708	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c2=O)=N1	409110392	VPTJRRDJXIPZGT-MYXKAAJQSA-N	585.483	3.983	0	40	KHAB	
C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(I)cc2)n1C	409144186	DSQIIQFXBYFJMJ-CYBMUJFWSA-N	521.384	3.642	0	40	KHAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(SC)c3)cc2)cc1OC	409197842	PZYDIMPPXJBDCB-UHFFFAOYSA-N	516.641	3.964	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)ccc1OCC(=O)N1CCOCC1	409206179	MXBMATFRHSBUHA-HMAPJEAMSA-N	604.479	3.760	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Br)c1OCC(=O)O	409260679	UMLVPCOUXBXZPQ-MFOYZWKCSA-N	535.372	3.905	0	40	KHAB	
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCOCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1	643555952	GYMRCDLXKZHBRT-NRFANRHFSA-N	525.989	3.584	0	40	KHAB	
Cc1ccc(OCCN(C)C(=O)[C@@H]2CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)COc3ccccc3C(=O)N2)cc1	643578869	JXTOGVIFCFUKBS-FMYROPPKSA-N	608.780	3.817	0	40	KHAB	
Cc1ccc(C)c(NC(=O)CN2CC[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)c1	2037879234	HBOVNSFSRLHPDE-PKZQBKLLSA-N	572.750	3.923	0	40	KHAB	
Cc1cc(N(C(=O)[C@@H]2COc3ccccc3O2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)ccc1-n1cnnn1	931133	NISCDCRXJVWJJL-RRPNLBNLSA-N	542.596	3.927	0	40	KHAB	
CCCNc1nc2c(c(=O)n1-c1ccccc1)C=C(C(=O)OC)CCN2S(=O)(=O)c1ccc(C)cc1	1611499	CNODRWAAYPHKFH-UHFFFAOYSA-N	508.600	3.518	0	40	KHAB	
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C	4017043	RNWLPMXLRWTEFT-BVEPWEIPSA-N	739.911	3.687	0	40	KHAB	
COCCNC(=O)[C@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1	6190795	PHVCUTWHOBBWRO-QHCPKHFHSA-N	534.642	3.580	0	40	KHAB	
COC(=O)c1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(=O)(=O)N(C)C)cc2)cc1	6878697	ILANKWSFMWZHQD-PMERELPUSA-N	632.743	3.692	0	40	KHAB	
COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21	8857000	KDZNBNNSMQHVIF-DELVEFKNSA-N	504.970	3.953	0	40	KHAB	
COc1ccc(-n2nnc3c(N4CCN(C(=O)Cc5ccc(-c6ccccc6)cc5)CC4)ncnc32)cc1	10256412	ZSOFQOPFOZYVNM-UHFFFAOYSA-N	505.582	3.777	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)cc1OC	12378272	MWMYCBHYWXBXLQ-UHFFFAOYSA-N	520.567	3.753	0	40	KHAB	
C[C@H](O)Cn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nc2ccc(Br)cc2c1=O	13121232	AHKGIAGIUOKOKS-SOUVJXGZSA-N	502.434	3.998	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1ccc(OC)cc1)Cc1cc2cccc(C)c2[nH]c1=O	13500357	XOWZPATYVSIPAT-AREMUKBSSA-N	518.618	3.794	0	40	KHAB	
COc1ccc([C@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	20011264	HWEXXYOOPHAGEA-FQEVSTJZSA-N	512.628	3.823	0	40	KHAB	
CCCCNC(=O)C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(OC)c(Cl)c3)N2C1=O	29749309	OORUOOIWQUQAFD-IBGZPJMESA-N	528.034	3.985	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	33354164	RVIBPRAXJOBREJ-UBXANZILSA-N	592.899	3.644	0	40	KHAB	
COc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1OC	33356689	RKNSXYUPZHSEIJ-GOSISDBHSA-N	566.665	3.887	0	40	KHAB	
COc1cccc(CNC(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4)c(=O)c32)c1OC	35399802	IHXLDMISHUJOTF-UHFFFAOYSA-N	500.530	3.872	0	40	KHAB	
COc1ccc([C@H](C)NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	59853163	BJPFMFABDYKHIC-SFHVURJKSA-N	544.626	3.802	0	40	KHAB	
O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2	70705149	FJMKGXIUJXDRSC-SHJMPOBASA-N	554.990	3.760	0	40	KHAB	biogenic
CCOC(=O)c1ccc2nc(C(=O)NCCS(C)(=O)=O)n(Cc3ccc(-c4ccccc4)cc3)c2c1	84798623	AROCFLLZIRIHSE-UHFFFAOYSA-N	505.596	3.703	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccccc1OCC	100191231	PQKLJACZQHBKTB-VLOXRPPESA-N	543.439	3.665	0	40	KHAB	
CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1	103005527	XLELROSNAHOFSV-NRFANRHFSA-N	544.699	3.752	0	40	KHAB	
COC(=O)c1ccc(CSc2nnc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)s2)cc1	103039268	JYWCGKRMWRWPFX-UHFFFAOYSA-N	527.049	3.530	0	40	KHAB	
O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	103073637	SNBHZLMKVBGCRU-UHFFFAOYSA-N	603.074	3.687	0	40	KHAB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1	103089275	MIWCFCCGMVECAS-UHFFFAOYSA-N	534.598	3.697	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(=O)(=O)c1ccccc1	112247702	OASQLEPDRIOXFI-UHFFFAOYSA-N	528.030	3.955	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2)C1=O)N1CCOCC1	214275369	JIGNXMDXKOHXHT-DEDYPNTBSA-N	517.401	3.923	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccccc1F	216474578	WAWQDHXHUKNNQL-UHFFFAOYSA-N	585.477	3.641	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222474520	QUYXYUBPYHFGBD-JOCHJYFZSA-N	538.508	3.856	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223419601	HGOINAKMTKDPAI-HSZRJFAPSA-N	505.656	3.931	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223935079	XQNIGJZREAZPOF-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223983697	VSJKDNOAJQQJNG-HNNXBMFYSA-N	549.999	3.687	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	224560210	IBOHZAOCBIGBMH-AREMUKBSSA-N	583.707	3.851	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224754416	QZPUGPMEIVPZBQ-SANMLTNESA-N	543.636	3.896	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225033153	RMPUZBZVDPFASG-QZTJIDSGSA-N	512.047	3.886	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	225061489	KRUWDSNZVLPERU-QHCPKHFHSA-N	501.693	3.836	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)S(=O)(=O)N(C)C)c1	225167323	RHPYOCWOBKUKES-QFIPXVFZSA-N	546.709	3.922	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	225581798	IZUHHPORYLZOJQ-OAHLLOKOSA-N	518.438	3.840	0	40	KHAB	
CC1=NS(=O)(=O)c2cc(C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)ccc2N1CC(C)C	225867514	MVSLDDXMXNFRAY-AREMUKBSSA-N	546.649	3.994	0	40	KHAB	
Cc1cccc(C)c1N(Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)S(C)(=O)=O	225882518	VIHZACDJEYPWNB-UHFFFAOYSA-N	535.666	3.956	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1	226079724	JEORBMBPVMYSQJ-UHFFFAOYSA-N	516.623	3.926	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@H]3[C@H]2Sc2[nH]c(=O)sc2[C@H]3c2ccccc2)c1	245228829	GHMPUMBMUZARQV-MGYFQLOVSA-N	531.659	3.857	0	40	KHAB	
CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC3(CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)CO2)O1	257233118	GNXAPWAGPSKULX-IRFCIJBXSA-N	502.471	3.718	0	40	KHAB	
O=C(CC1(COc2ccccc2)CCN(C(=O)c2ccccc2Br)CC1)N1CCOCC1	257247666	IZZRXCIOLQYLQR-UHFFFAOYSA-N	501.421	3.999	0	40	KHAB	
CCCn1cc(CN2CCO[C@](COc3cc(C)c(Cl)c(C)c3)(CC(=O)N3CCC(O)CC3)C2)cn1	257256738	KMSIKXCEUWABHA-HHHXNRCGSA-N	519.086	3.587	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260801938	QTJLTBBGJQOWMO-XMMPIXPASA-N	517.692	3.616	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(OC)c1	260804363	RJXLIUOMCXNIDY-GOSISDBHSA-N	552.093	3.599	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	260933335	HVXXQXMEFXJGDI-UXHICEINSA-N	513.635	3.931	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260958171	KURJPWWGHXMRPD-OFNKIYASSA-N	533.691	3.500	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	260980906	OAXDVHGPVZYJCM-HXUWFJFHSA-N	503.665	3.573	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	408621454	RYMSMZNBEQTASR-UHFFFAOYSA-N	522.838	3.818	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccccc2)cc1	408627242	YRVCSZYNRWJHDM-QFIPXVFZSA-N	507.612	3.738	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(O[C@@H](C)CC)cc4)c(=O)n32)cc1OCC	408950736	UFCIIHFCRGMXRD-FUSRNPRISA-N	536.650	3.993	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1	408975691	LMBJOJKXEFZDMC-PZHBDVNGSA-N	574.440	3.802	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\[C@H]4C(=O)N(c5ccccc5)N=C4C)c(=O)n32)cc1	409092028	SJYHVCXNGRTKTN-RQYCCHBOSA-N	577.666	3.873	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409095625	ILVXVFZBTSKHPF-JDCXBEBJSA-N	526.058	3.774	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(Br)c1OC	409206085	HMFMXROZDPRGES-GIJQJNRQSA-N	535.372	3.913	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O	409270253	OEUCTXCKPFJPJE-SXGWCWSVSA-N	510.309	3.680	0	40	KHAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)N2CCC(CCc3ccccc3F)CC2)CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1	643571881	MBWSAFJDKXTAMX-CHQNGUEUSA-N	660.791	3.560	0	40	KHAB	
COc1cccc(NC(=O)N2CCN3CC(=O)Nc4cc(-c5cccc(OC)c5)ccc4OC[C@H]3C2)c1	1772594710	NQHZPGHDFFEVPK-JOCHJYFZSA-N	502.571	3.920	0	40	KHAB	
CN(CCCN(C)c1ccc(CCCOc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cc1)C(=O)OC(C)(C)C	1772715274	MWOAYYNBPLSKCJ-XMMPIXPASA-N	592.693	3.793	0	40	KHAB	
O=C(CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)Nc1ccccc1OC(F)F	2037879435	WKTOUHZLBRWPAY-WEWMWRJBSA-N	610.702	3.908	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)nnc1-c1cccs1	2393602	GQGIKIBCOCHRSS-UHFFFAOYSA-N	529.673	3.965	0	40	KHAB	
COc1ccccc1CNC(=O)C[C@@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O	2968540	MALQXINJGXUDLT-QFIPXVFZSA-N	587.061	3.955	0	40	KHAB	
CC[C@H](C)c1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc3ccc(Cl)cc3c2=O)cc1	3365162	BDEJQTFRZQLDMJ-AWEZNQCLSA-N	540.045	3.507	0	40	KHAB	
CCOC(=O)c1sc2nc3c(SCC(=O)O)cc(C(=O)c4cc(F)ccc4O)cn3c(=O)c2c1C	3426064	OIRPHUSVXRQJFQ-UHFFFAOYSA-N	516.528	3.647	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NCCC(C)C)N(Cc2cccc(OC)c2)C(=O)c2snc(C(N)=O)c2N)cc1	6601384	LVAVVRZTUKUKHG-DEOSSOPVSA-N	553.685	3.778	0	40	KHAB	
CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCCCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12	11867013	SKYOLEKBFFJAAM-KPURRNSFSA-N	512.647	3.873	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1	12474341	MYHNJBIPHSSFPM-QHCPKHFHSA-N	515.595	3.543	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2OC)cc1	12480037	IFXUFXMGYBLUIV-SKCUWOTOSA-N	529.597	3.518	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	13032326	FEDJOHICECXWPE-SANMLTNESA-N	515.570	3.945	0	40	KHAB	
Cc1ccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)c(C)c1	19941227	JYSDLPOYPFWLPB-HSVJZKSBSA-N	501.624	3.610	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1C	22247292	QDMWIPQBATUEPQ-LZZUIANGSA-N	533.694	3.751	0	40	KHAB	
CCOc1ccc(NC(=O)CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(OC)cc2)cc1	46086537	SBZHJYWFKDMGGQ-AREMUKBSSA-N	503.599	3.970	0	40	KHAB	
CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O	57641178	SUFYMPOXLTWXBP-AZGAKELHSA-N	518.618	3.864	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	59923035	MTMNJYCTUTYYMU-UHFFFAOYSA-N	584.558	3.804	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCc1ccccc1)c1cc(OC)c(OC)c(OC)c1	100308435	QXNPZCYKEHCOFM-AREMUKBSSA-N	619.700	3.872	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccccc2Cl)C(=O)CNC(=O)c2ccco2)cc1OC	100413047	KQJWJYCUMWZNLW-KDYSTLNUSA-N	570.042	3.745	0	40	KHAB	
O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1	103010556	DDSKRXLWXQEKEQ-UHFFFAOYSA-N	575.268	3.556	0	40	KHAB	
C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C1=O	103140056	CUIQUFVJEHUIGI-QHCPKHFHSA-N	539.441	3.574	0	40	KHAB	
COc1cccc(N2C(=O)[C@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)c1	103516340	INFMZOKDRQGTML-CAFXQFFASA-N	526.980	3.998	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	109724920	HMAYSILCUSZSEV-GVMLUORFSA-N	536.650	3.993	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	111470338	KMHIZYFMCGHIDA-FBRKSOCZSA-N	556.640	3.961	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	222820774	WDCJOVSUDGSNEX-QFIPXVFZSA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223066039	NOJTXOPSHAXTQW-AREMUKBSSA-N	523.655	3.752	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223245575	QILGKGYGORLMDT-ZWKOTPCHSA-N	564.502	3.706	0	40	KHAB	
C[C@@H](NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1	223851213	AZOGLLHLQULNEL-QGZVFWFLSA-N	504.605	3.686	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1OC	223901287	ATUSUUJAQQCVPS-UHFFFAOYSA-N	581.676	3.889	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223935949	PACHULQHEIPJMG-KRWDZBQOSA-N	514.475	3.930	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224026165	ILXBBAYXJLTDMP-IBGZPJMESA-N	536.094	3.899	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	224047432	LINOAAUESDTVIF-QHCPKHFHSA-N	517.692	3.618	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	224567927	XSFHRQWRGXTUTR-DEOSSOPVSA-N	503.665	3.528	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1	224630576	UZSOJIGGNOVOAM-NDEPHWFRSA-N	580.751	3.863	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225197520	SRTWJLPXOCZRCI-GOSISDBHSA-N	527.609	3.984	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225638405	KYXJDGRTIDEWAW-OAHLLOKOSA-N	518.438	3.840	0	40	KHAB	
O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCSc1ncn[nH]1	226028775	UTDSJILEEZWAMC-UHFFFAOYSA-N	534.878	3.864	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)c2ccccc2O1	226052551	XMIKBNRYTDBYRM-RUZDIDTESA-N	559.040	3.549	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(C)c(Cl)c3)Oc3ccccc32)cc1	260888510	PHNATUNZTMGQKK-XMMPIXPASA-N	517.003	3.809	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3nc(-c4cccc(Br)c4)no3)C2)cc1	260895219	HFYLDROFDTXSGY-KRWDZBQOSA-N	519.421	3.525	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3CN3CCCC3)Oc3ccc(C)cc32)cc1	260902878	XVHDROCKYSDWIA-MUUNZHRXSA-N	535.666	3.872	0	40	KHAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc(C(=O)OC)c1	408583638	IXDYSFHEVQIAPG-UHFFFAOYSA-N	577.409	3.841	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)c(Cl)c2)cc1	408637075	WZUJTGIYZZNHFJ-UHFFFAOYSA-N	504.948	3.573	0	40	KHAB	
CCOc1ccccc1NC(=O)CN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1	408779877	MTVDKTSNIPGCIV-UHFFFAOYSA-N	520.611	3.717	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cccc1OC	408784918	WPCVVYLAIQDNJT-JQTKYWOZSA-N	613.692	3.833	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409023547	GSKZMHUEAGLLHB-YDVQSEOWSA-N	580.666	3.951	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409090314	OWPZKRACQZBAAW-YOKWNPFVSA-N	557.466	3.886	0	40	KHAB	
CC(=O)Nc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1	409341993	CPTDOQBIGHJRFT-YVLHZVERSA-N	521.336	3.925	0	40	KHAB	
Cc1ncc(C(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)c(C)n1	585285747	MKNSNWZSOFDLQZ-MUUNZHRXSA-N	506.578	3.571	0	40	KHAB	
O=C1CC[C@@H](C(=O)NCCc2ccc(Cl)cc2)NC(=O)c2cc(Cl)ccc2OCCCCCN1	643570969	OJXDJKBWCIACKV-NRFANRHFSA-N	506.430	3.910	0	40	KHAB	
CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccc(C)cc2)cc1	656641	SKJOBHHVDPCHLD-UHFFFAOYSA-N	523.655	3.946	0	40	KHAB	
CCN(CC)CCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O	6193207	SDFJLROGXHJJRD-UHFFFAOYSA-N	510.660	3.874	0	40	KHAB	
COC(=O)c1cccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1	6238790	SUNWYSYBGRXCJY-UHFFFAOYSA-N	526.592	3.539	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC(C)(C)C)c1ccc(F)cc1	12473002	KAGMQBOEQNTKLS-HXUWFJFHSA-N	513.595	3.583	0	40	KHAB	
COc1ccccc1-n1c(C)nnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C	13027468	RCKTVRMNVQVCJC-UHFFFAOYSA-N	515.661	3.798	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCc1ccccc1)Cc1cc2cc(OCC)ccc2[nH]c1=O	13495864	DTKKGFLEPZUEOH-RUZDIDTESA-N	518.618	3.672	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cc(NC(=O)CCN3CCC[C@H](C)C3)ccc2Cl)c(=O)n(-c2ccccc2)n1C	17527601	SZIPYDNCIMKNCL-SFHVURJKSA-N	546.093	3.999	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1	22232742	XXKLGLQQCKNKRN-UHFFFAOYSA-N	511.619	3.515	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22869315	XUFCOFVRLKZBJG-MUUNZHRXSA-N	557.655	3.664	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	58827215	QUMUNJWRNGTQRB-YVVITCHPSA-N	500.576	3.846	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(Br)cc1	59882278	IEXCZTFDUDYIQX-UHFFFAOYSA-N	556.435	3.794	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN(c4ccccc4)S(C)(=O)=O)cc3)cc2)n1	60028888	UQUNZKADNPFOCK-UHFFFAOYSA-N	551.650	3.804	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)C(C)C)cc1	70687592	MIINJRYUXCCDDV-NSOVKSMOSA-N	594.753	3.827	0	40	KHAB	biogenic
O=C(O)c1ccc([C@H](CC(=O)N2CCOCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc1	96116188	GIZANYXPSNFTTP-FQEVSTJZSA-N	515.518	3.950	0	40	KHAB	biogenic
C[C@@H]1CN(C(=O)c2ccc(I)cc2)CCN1C(=O)c1ccc(I)cc1	100282678	JLIBGNUTTOVMOI-CYBMUJFWSA-N	560.173	3.883	0	40	KHAB	
COc1cccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1	100310226	KNVYFBUIGLPPTA-DEOSSOPVSA-N	547.612	3.672	0	40	KHAB	
CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(I)c(OCC(=O)O)c(OC)c3)S2)cc1	100949648	ZSAZGVCIJWZOLK-OIOSCTRGSA-N	540.379	3.925	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H]4[C@@H](c5ccco5)c5sc(=O)[nH]c5S[C@@H]43)[C@H]2C1=O)Nc1ccc(Cl)cc1	101175803	NLZOBSTUZGCGQY-RWDRXCSRSA-N	542.038	3.795	0	40	KHAB	
CC(=O)c1cccc(NC(=O)C[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)N2CCN(Cc3ccccc3)CC2)c1	102834603	SCRDUXDYUKKQFF-YTTGMZPUSA-N	567.734	3.749	0	40	KHAB	
O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccccc5Cl)c4n3)CC2)cc1	150373090	MFBSMWCQTVWORT-UHFFFAOYSA-N	646.195	3.808	0	40	KHAB	
C[C@@]1(c2ccc3c(c2)OCCO3)C(=O)N(Cc2nc(N)nc(Nc3ccc(F)cc3)n2)C(=O)N1Cc1nc(N)nc(Nc2ccc(F)cc2)n1	150429048	DUESSLYICCNYOD-JGCGQSQUSA-N	682.652	3.637	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1Cl	216389852	ZCNCFAVQTRWGQI-UHFFFAOYSA-N	555.053	3.840	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1	222402462	OUPDIJACQBTLHH-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
C[C@H](C(=O)NCc1ccc(Cl)cc1Cl)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	222817402	ULMYXQOQFDJVQY-CQSZACIVSA-N	520.866	3.572	0	40	KHAB	
Cc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(F)cc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1	222860150	KFNLCWLXENXTAK-QFIPXVFZSA-N	525.646	3.629	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1	222877804	MYJVZZPJTFXYFP-FQEVSTJZSA-N	514.047	3.741	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223266845	DUJLIKJSVLQLOW-LJQANCHMSA-N	522.401	3.591	0	40	KHAB	
CN(CC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1)S(C)(=O)=O	223330683	VMQAFMTVHYDNMI-RUZDIDTESA-N	514.047	3.618	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	223466293	NWSUPANJDWWVDY-VWLOTQADSA-N	511.619	3.617	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223625480	WSKBPZBEKSHQQX-XMMPIXPASA-N	575.728	3.735	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223966681	ZMUODGMUXJWUAU-HSZRJFAPSA-N	615.534	3.790	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224071167	KYHICOJCJDISPE-RUZDIDTESA-N	559.729	3.770	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224171240	DLEVYYKBHJYWIK-DEOSSOPVSA-N	545.702	3.644	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224187714	OJHNVWOXIOPGFZ-RUZDIDTESA-N	547.677	3.776	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccc(CN4CCOCC4)cc3)c2)CC1	224562855	QZNYKCKZLRISAJ-UHFFFAOYSA-N	506.068	3.523	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224691382	IWJUAIIEZUZDAS-OAHLLOKOSA-N	562.889	3.950	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224753625	INOUDRORWDEGQR-QHCPKHFHSA-N	505.656	3.788	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225129329	VGDXVHSQHWWGTR-HSZRJFAPSA-N	517.692	3.883	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225133485	UIDWVAINXUVYGD-LJQANCHMSA-N	506.068	3.972	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225159505	VLYKYXSXZCJYCK-QHCPKHFHSA-N	517.692	3.883	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225180788	JGUMQDLFMWBDIW-KRWDZBQOSA-N	528.046	3.587	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225412705	QXUIQNYGYREGRN-NHCUHLMSSA-N	525.671	3.801	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225433854	RLHMTALMNLDRFN-QFIPXVFZSA-N	538.508	3.591	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225448838	OARNUGQLIRLWHK-FCHUYYIVSA-N	501.693	3.951	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)Cc2ccc(F)cc2)cc1	226027775	CUTKBBYEKWZKPY-UHFFFAOYSA-N	533.647	3.522	0	40	KHAB	
Cc1nc(C)c(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)s1	257308157	TVQOGRPXJPGOHD-UHFFFAOYSA-N	505.084	3.879	0	40	KHAB	
COc1ccccc1-c1cccc(CC2(C(=O)NCCS(=O)(=O)N3CCCCC3)CCOCC2)c1	257324816	WQHNRNKXSHRACU-UHFFFAOYSA-N	500.661	3.633	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1	408590408	GPLPPRDQRGNLMA-CQSZACIVSA-N	502.374	3.632	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1	408679156	CGKWECPDQRWQOC-XMMPIXPASA-N	514.534	3.643	0	40	KHAB	
CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(C(=O)OCC(C)C)cc4)cc3)C(=O)[C@@H]12	408691275	ZDJIEKPFMLRCNI-HCBGRYSISA-N	530.577	3.997	0	40	KHAB	
CCOc1ccc(NC(=O)CN(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)cc1	408785937	KCQSEKROCGTMNQ-UHFFFAOYSA-N	520.611	3.717	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	408851794	GGBAZRUWYSIEHB-RISWYLRJSA-N	550.633	3.519	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409031309	ALHABBKBZMQVJW-RNECYNAXSA-N	736.581	3.761	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(SC)cc1	409112109	BXXHJRKAJUJNMB-LCPUNJGISA-N	570.490	3.605	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(CC(=O)N5CCCC5)c5ccccc45)c(=O)n32)c1	409150364	BHHUYZUSJISAIH-OGEXXFCLSA-N	598.725	3.773	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@H]1c1cc(Br)ccc1OC	409167259	HXEZZIODFYIKHO-FSFYKJEYSA-N	670.582	3.579	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)c2ccc(F)cc2)cc1OC	409181138	XPJBKKSOJHLNPQ-UHFFFAOYSA-N	531.581	3.526	0	40	KHAB	
COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)c1OC	409327609	LNQCFDBNTUEPOG-MHWRWJLKSA-N	524.336	3.983	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCC(=O)Nc1ccccc1F	409401405	YCPQXROUZQQIGA-NDENLUEZSA-N	537.500	3.714	0	40	KHAB	
O=C(CCNc1ncnc2ccccc12)N1CCC(Oc2cccc(-c3noc(C(F)(F)F)n3)c2)CC1	585266702	LMNKIZDQROMAGG-UHFFFAOYSA-N	512.492	4.571	0	40	KHAB	
Cc1ccc(F)cc1NC(=O)CN1CCC2(CCCCNC(=O)c3cccc(C)c3OCCCNC2=O)CC1	643556271	HOAYJYLMUSAMSN-UHFFFAOYSA-N	538.664	3.962	0	40	KHAB	
CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n([C@@H]5CCN(S(=O)(=O)C6CC6)C5)c4n3)cc2)CC1	1848349805	RNEHWYIFHKBZAW-XMMPIXPASA-N	573.727	3.804	0	40	KHAB	
COc1ccc(N2C[C@@H](C(=O)Nc3cccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3)CC2=O)cc1	2065169405	PIFXXNVURVQTRG-NRFANRHFSA-N	516.573	3.788	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)cc1	1509328	OXKSKBCDSGICJZ-QHCPKHFHSA-N	528.428	3.883	0	40	KHAB	
O=C(N[C@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc(Cl)cc1	2140265	HEXYBRJMLVMRGX-PTAUBWNISA-N	534.296	3.922	0	40	KHAB	biogenic
CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4cccs4)c(=O)n2C3)cc1	4150090	IDLYSZPJJRNLRU-FUHWJXTLSA-N	512.613	3.564	0	40	KHAB	biogenic,in-vitro
CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1	6601594	XNMCQVNZBZUBMS-JOCHJYFZSA-N	525.631	3.649	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c(OC)c1	6924536	VMUNOZIUPCBXHX-DEOSSOPVSA-N	563.611	3.685	0	40	KHAB	
COc1ccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CC(C)(C)OC5)c2=O)c(OC)c1	9463876	MHGNSXGCVGRWTA-UHFFFAOYSA-N	508.600	3.701	0	40	KHAB	
Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccc3Cl)c2cc(=O)n1N1CCOCC1	9482869	XHGZXAVUEWBNHE-UHFFFAOYSA-N	508.003	3.542	0	40	KHAB	
Cc1cccc(N2CCN(C(=O)CCc3nnc4n(CCCOC(C)C)c(=O)c5ccccc5n34)CC2)c1C	9831635	FTXDRMVUUUBLSM-UHFFFAOYSA-N	530.673	3.758	0	40	KHAB	
COC(=O)c1cc2ccccc2cc1OCC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21	12983072	MXTVIUBOMNATRZ-UHFFFAOYSA-N	508.596	3.769	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21	13023718	DHVKSUHJVZSTDB-AREMUKBSSA-N	500.603	3.910	0	40	KHAB	
Cc1cc(C)n(-c2ccc(C(=O)N3CCN(Cc4nc5sc6c(c5c(=O)[nH]4)CCCC6)CC3)cc2)n1	13137892	URJRQWGXBHCELY-UHFFFAOYSA-N	502.644	3.624	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccccc4)CC3)cc2c1	22866378	YHSYLKDZCWCDQB-GDLZYMKVSA-N	535.652	3.869	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)cc1OC	38145186	VLTFOMXJQFAJIV-RCRUUEGKSA-N	571.634	3.721	0	40	KHAB	
Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2CCCN2[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1C	39950826	MHYRXIQJRCPVSR-ANKKVJNISA-N	502.574	3.843	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2Cl)cc1	59837801	PHZAFRNHOYCRHE-UHFFFAOYSA-N	576.140	3.940	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)cc1	59887862	ZIMOXNAKNKDYJE-UHFFFAOYSA-N	531.656	3.826	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	97966490	USGFZWBVVYKKIB-JGTYQCAFSA-N	585.476	3.885	0	40	KHAB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)C2=O)cc1	97981254	SJTUAZQAJYPPFP-XSICDPOBSA-N	555.612	3.755	0	40	KHAB	
O=C1C[C@@H](N(O)[C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)C(=O)N1c1ccc(Cl)c(Cl)c1	101040288	CTINQXPIMFURQT-HZPDHXFCSA-N	517.152	3.955	0	40	KHAB	
COc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OCC(=O)O)(c2ccccc2)c2ccccc2)cc1	106092214	KHIYXRJNGOWIGF-KCHLEUMXSA-N	572.614	3.620	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(Cl)cc2C)cc1	108881859	RBTYEDFYRNWVHR-UHFFFAOYSA-N	578.112	3.812	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222484471	VJVJBQIYRFWRIN-QFIPXVFZSA-N	512.047	3.886	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222595617	RLISAQTZBBFESV-OAQYLSRUSA-N	520.051	3.597	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	222662593	COHGTSNYXRMIAX-XMMPIXPASA-N	576.488	3.740	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222746506	XYYWOLKDKUEKMS-INIZCTEOSA-N	500.448	3.540	0	40	KHAB	
C[C@@H](C(=O)NCc1cccnc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222813886	IXBQSQXCVNCTEU-FQEVSTJZSA-N	555.100	3.842	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	223028151	RWJVODCFAYBGDL-LJQANCHMSA-N	568.534	3.947	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223148778	CLNLMENYFSTHDT-AREMUKBSSA-N	567.708	3.554	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223298151	ZTYBAZRLQPVRSN-OAQYLSRUSA-N	514.475	3.930	0	40	KHAB	
CSc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1C(=O)N1CCOCC1	223610797	PHGGPWCWJWXDOM-UHFFFAOYSA-N	530.672	3.707	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224089750	BCFAKPMJDQGRSL-IBGZPJMESA-N	536.094	3.633	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224794307	JUKRCJQDDIIQAZ-INIZCTEOSA-N	591.899	3.654	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224808221	RSOVUGGPMZQPAA-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225303602	DCOFKLXTHQNJKD-HXUWFJFHSA-N	540.469	3.862	0	40	KHAB	
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1CCCN1CCOCC1	225501800	FISUCTYZTAJELC-IZLXSDGUSA-N	532.714	3.833	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225640826	XURZBPLCIPJNQC-OAHLLOKOSA-N	518.438	3.840	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225656517	AKPZAMCUKUAESD-AUSIDOKSSA-N	549.665	3.823	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	260849672	DENLDVFUQLTPSM-AREMUKBSSA-N	567.708	3.635	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	261035756	XWJBXMCCQMSXHA-VXKWHMMOSA-N	517.692	3.882	0	40	KHAB	
Cc1cc(C)cc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC[C@@H]2CCCO2)c1	408576871	ONZWLMTZIJTKAC-IBGZPJMESA-N	513.392	3.638	0	40	KHAB	
COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)CC2=O)c1	408643371	FVNFOHFQCNDNOI-HXUWFJFHSA-N	553.589	3.559	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1)S(C)(=O)=O	408927495	WCCBPQNPURYPAN-UHFFFAOYSA-N	547.655	3.608	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409035210	PAYUXQQLGBJJHI-FLWFWKMMSA-N	571.051	3.976	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1	409150795	DSFACBYSZMYZDW-IXKNVLHWSA-N	653.757	3.572	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409170764	XSBSEOOQTATNCO-DRBQYUEGSA-N	714.635	3.594	0	40	KHAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O	409220516	AXNQLVXHERQGNT-OEAKJJBVSA-N	546.555	3.946	0	40	KHAB	
O=C(O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O	409271855	DEKHGHAMWRFKTN-OMCISZLKSA-N	527.299	3.866	0	40	KHAB	
COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)cc1	409341604	FOSHWHOZAOEEHI-UHFFFAOYSA-N	510.357	3.738	0	40	KHAB	
CCCn1ccc(C(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)n1	585283414	FEFOLDWFVKXVFO-MUUNZHRXSA-N	508.594	3.771	0	40	KHAB	
O=C(c1ccc(Cn2cncn2)cc1)N1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1	643557173	QNHMIRWNYCVFNK-UHFFFAOYSA-N	501.631	3.861	0	40	KHAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCC[C@@H](c2ccccn2)C1	643558040	ARFYWCADUJRGMA-RUZDIDTESA-N	504.675	3.791	0	40	KHAB	
CN1CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CC(=O)N(Cc2ccccc2)CC1=O	643574787	QRFGWOUGMZRYLF-BZFILIQBSA-N	777.894	3.786	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN(C)C[C@H]3CCCO3)cc2)CC(=O)N[C@@H](CC(C)C)C1=O	643584912	MUHMSOGWHFOICA-GHPAMLPFSA-N	663.860	3.654	0	40	KHAB	
COC(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	1222211	HCEVJHINEQUTRE-UHFFFAOYSA-N	534.590	3.520	0	40	KHAB	
COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O	1283212	WAADQRKJXSWLHF-XMMPIXPASA-N	582.613	3.806	0	40	KHAB	
COc1cc(C(=O)NC(=S)Nc2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc(OC)c1OC	3281372	VKIVAOGDEJHKLP-UHFFFAOYSA-N	519.576	3.779	0	40	KHAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc(I)cc2)S(C)(=O)=O)cc1Cl	10313930	OLCNXLJYBBPUIH-LLVKDONJSA-N	508.765	3.746	0	40	KHAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2ccc(Cl)cc2C)CC1	12522636	XSXBGEABBOCYIF-UHFFFAOYSA-N	535.110	3.982	0	40	KHAB	
CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1C	12901555	JHCHQBYCOUAODQ-UHFFFAOYSA-N	509.628	3.973	0	40	KHAB	
COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1	15303587	KRTXQEZEMMHLRO-UHFFFAOYSA-N	509.584	3.529	0	40	KHAB	
COc1ccc(NC(=O)C2(N(C(=O)CN3C[C@H](c4ccccc4)NC3=S)C3CC3)CCCC2)c(OC)c1	16949472	FVHIMCWWYCJJFM-HSZRJFAPSA-N	522.671	3.878	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1	19856700	LPGPTLLUQKRGNC-UHFFFAOYSA-N	515.657	3.936	0	40	KHAB	
COc1cc([C@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC	23158039	HWFTYZDFYWARKG-OAQYLSRUSA-N	513.595	3.881	0	40	KHAB	
Nc1c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc2n1CCN1CCOCC1	24204180	CIGBAUHSSFBIBU-UHFFFAOYSA-N	506.415	3.639	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCC4(CC3)OCCO4)s2)cc1	59690973	CXWUGYWXZUPJNU-UHFFFAOYSA-N	534.681	3.769	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	59928548	MTWOUODNUKNCJY-UHFFFAOYSA-N	572.083	3.758	0	40	KHAB	
CSCC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)NCCC(=O)O	70706074	BHEUBYQMHKRAGT-QFIPXVFZSA-N	536.606	3.886	0	40	KHAB	biogenic
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)cc2)s1	97993280	RTHRCOAZEJYFQI-UHFFFAOYSA-N	557.679	3.979	0	40	KHAB	
Cc1cc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C(C)C)cc2)ccc1-n1cnnn1	100337289	AIWHUYZFVHGKJT-HVNZXBJASA-N	593.692	3.909	0	40	KHAB	
C[C@H](c1nnc(SCC(=O)Nc2ccc(I)cc2)n1C)N1C(=O)COc2ccccc21	101068587	PNHXYSDNOWANLR-CYBMUJFWSA-N	549.394	3.637	0	40	KHAB	
COc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)cc1S(=O)(=O)N1CCCCC1	103027262	FGIYBRSPBZTFDG-DEOSSOPVSA-N	587.695	3.763	0	40	KHAB	
O=C1O[C@@H]([C@H]2OC(=O)C(=O)[C@H]2C(=O)c2ccc(Cl)c(Cl)c2)[C@@H](C(=O)c2ccc(Cl)c(Cl)c2)C1=O	104247752	YLTPVNGTESBFME-GOFCXKROSA-N	544.126	3.587	0	40	KHAB	
COc1ccc(C(c2c(C)nn(-c3ccccc3)c2Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c2c(C)nn(-c3ccccc3)c2Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1	150427563	ICBQVVXGDRBSKS-UHFFFAOYSA-N	848.929	3.919	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(I)o3)c(=O)n2[C@H]1c1cccc(OC)c1	164838194	BCJVDIXZAUDBFQ-BXBHGGAKSA-N	629.270	3.767	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)Oc3ccccc32)cc1	215915182	JHPMHRSNXOODTF-SANMLTNESA-N	593.687	3.798	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222581824	HIUXXFYAVRHRTR-DENIHFKCSA-N	508.084	3.871	0	40	KHAB	
CC(C)CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222785867	DOCJKLHDQNCBKT-FQEVSTJZSA-N	508.084	3.681	0	40	KHAB	
O=C(NCCO)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	223158448	XLJYGHBCYMKWAN-PMERELPUSA-N	623.678	3.893	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223770953	QMWFOKRVOZXHHE-OAQYLSRUSA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224116458	SHDGPSVWXPJDGW-RUZDIDTESA-N	553.681	3.843	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224282263	BXDBBHNUQGZQLA-IBGZPJMESA-N	500.448	3.703	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cc1OC	224376219	YSBPHKUBJUTEKC-UHFFFAOYSA-N	617.746	3.512	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224866017	LUWFQRAZMOSOCA-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225199185	CZICJKABMGUNIA-VWLOTQADSA-N	533.666	3.857	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	225221453	BOMWRIBHUVAYDZ-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225357973	GZGVBOBHMPQFDH-AREMUKBSSA-N	547.677	3.696	0	40	KHAB	
Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)cc1	225566534	SALOPRUSTYLFEB-DQEYMECFSA-N	500.632	3.713	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1	226077018	BPHPOINYORMPFO-YWEHKCAJSA-N	547.677	3.549	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)CC1	226081375	SUXBGSSUIAXBLM-HHHXNRCGSA-N	563.676	3.515	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4ccccc4)c4sc(=O)[nH]c4S[C@@H]23)cc1	245228801	FSZDTZYDUGCYOV-PAPDKYOYSA-N	531.659	3.857	0	40	KHAB	
CC[C@@]12C=CCN3CC[C@]4(c5cc([C@]6(C(=O)OC)C[C@H]7CN(CCc8c6[nH]c6ccccc86)C[C@@](O)(CC)C7)c(OC)cc5N(C)[C@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32	248022207	JXLYSJRDGCGARV-MBQUARSUSA-N	810.989	3.991	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260909109	FNZBSWSQRJHDFL-MOPGFXCFSA-N	524.083	3.755	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260964093	LLWFMCXMCLWLPQ-MOPGFXCFSA-N	524.083	3.755	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	261046912	LHSIATATUGJDEP-MSOLQXFVSA-N	571.513	3.533	0	40	KHAB	
O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)c(Cl)c1	408545021	MPWBMCPSNKLNIR-UHFFFAOYSA-N	563.511	3.974	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	408831465	OAPPZYOZDNWAHE-DGGPYNQQSA-N	607.468	3.586	0	40	KHAB	
COc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	408920270	FBTVDQZTJFKRLR-UHFFFAOYSA-N	504.630	3.850	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC)C2=O)cc1I	409066620	PCZUYWDCNFGBJZ-KPKJPENVSA-N	587.173	3.894	0	40	KHAB	
O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1cccc(I)c1	409222770	CLOJZEJHUWXEOL-UHFFFAOYSA-N	526.286	3.887	0	40	KHAB	
CCc1nccn1CCCOc1cc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)ccc1OC	585274242	XWKGDYAGPIKSMG-MUUNZHRXSA-N	513.610	3.705	0	40	KHAB	
CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(Cl)cc2)CN(C(=O)CCc2cnn(C)c2)CCO1	585287073	SFFRCEUOXURBMI-NDEPHWFRSA-N	525.049	3.731	0	40	KHAB	
CC(=O)N1CCC2(CCCCNC(=O)[C@H](CCCCNC(=O)CCn3ccnc3C(C)C)NC(=O)c3ccccc3OC2)CC1	643559876	OQKVHPIHKYGBRW-NDEPHWFRSA-N	622.811	3.789	0	40	KHAB	
COc1cccc(OC[C@@H]2CCCN(CC(=O)N3CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(=O)c4ccccc4F)C[C@H]3CC(C)C)C2)c1	643586702	SMMJRKKZWOCMMX-GOCSMLAMSA-N	701.877	3.858	0	40	KHAB	
COc1cccc(CN2CC(=O)N3CC[C@@H](CC(=O)NCCN4CCCC4)[C@@H](C=CCOc4ccccc4C2)C3)c1	958317821	PSXPQYAZYBKPFO-NSOVKSMOSA-N	560.739	3.713	0	40	KHAB	
COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2NC(=O)c2cccc(F)c2)cc1	720288	ZSBJQHAZZOXYNW-QFIPXVFZSA-N	522.558	3.519	0	40	KHAB	
CC(C)[C@@H]1Cc2c(sc3c2c(=O)n(Cc2ccccc2)c2nnc(S[C@@H](C)C(=O)N4CCOCC4)n32)CO1	1248833	MQCRPFBBKCVLQF-PXNSSMCTSA-N	553.710	3.591	0	40	KHAB	
CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](/C=C/c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	1249358	ICQRHWZTRCOZOC-UVCFZERESA-N	513.619	3.590	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CSc2nc3ccc(N4CCOCC4)cc3c(=O)n2Cc2ccc3c(c2)OCO3)c1	2976229	HAXYINMAJYELGU-UHFFFAOYSA-N	590.658	3.758	0	40	KHAB	
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)c3ccco3)nc1[C@H]2CC(=O)NC1CCCC1	4222427	YKXSPQCJBVUOHT-MVLGBMNWSA-N	501.649	3.853	0	40	KHAB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	6227833	JXIHTFIZMMAXKH-WALVNQSHSA-N	514.603	3.969	0	40	KHAB	
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NCCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12	8918331	ZAJTZQFGVBCTKF-FWUCURJTSA-N	532.637	3.731	0	40	KHAB	biogenic
COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	12490055	KZECMKORJINHGG-DHLKQENFSA-N	507.612	3.556	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)ccc1C	12520894	IEPOFWLYOBWUHS-DEOSSOPVSA-N	527.618	3.747	0	40	KHAB	
COc1ccc(C(=O)N2CCC[C@H](c3nc(O)c4nnn(Cc5ccccc5Cl)c4n3)C2)cc1OC	13083547	RDFKRFDIQRFROP-KRWDZBQOSA-N	508.966	3.666	0	40	KHAB	
CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CCC2)[C@H]1CCS(=O)(=O)C1	13096482	OFWFWEUHRCMWQM-UMADGWCESA-N	510.637	3.976	0	40	KHAB	
COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4OC)CC(=O)N32)cc1	16042114	JJEBPVPWQLCYMF-UFHPHHKVSA-N	509.562	3.848	0	40	KHAB	biogenic
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2	18045596	DBGUPMGXTDNWCZ-WDXRGRCHSA-N	527.481	3.779	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1)S(C)(=O)=O	59857875	BRHJQXZKCNJBJW-UHFFFAOYSA-N	538.047	3.863	0	40	KHAB	
O=S(=O)(c1cc(N2CN(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)ccc1Cl)N1CCOCC1	97983737	NNTNAYPAOUXBNK-UHFFFAOYSA-N	572.068	3.609	0	40	KHAB	
Cc1cccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)Nc2ccc(F)cc2)c1C	97985151	SGHGPPRPQRHKRN-UHFFFAOYSA-N	596.710	3.934	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	100092865	VWGQYYHMKWTWDX-QHCPKHFHSA-N	546.985	3.739	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N	100284379	FGYJPJWXAPDGIR-QFIPXVFZSA-N	539.589	3.529	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCc2cccc(C)c2)C(=O)Cn2nnc3ccccc32)cc1	100335349	WEIZQAIOSJZZRQ-YZNIXAGQSA-N	541.652	3.856	0	40	KHAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(F)ccc21	100876449	VUQHVKSXQLGZTN-SGEDCAFJSA-N	539.610	3.898	0	40	KHAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccncc4)n3Cc3ccco3)cc2)nc(C)n1	100977592	GCIKXUCFCJTGMC-UHFFFAOYSA-N	576.664	3.920	0	40	KHAB	
Cc1ccccc1N1C(=O)c2ccc(C(=O)NCCN3C(=O)S/C(=C/c4ccc5c(c4)OCO5)C3=O)cc2C1=O	103019322	XYYKBAXEXJHDEU-ZMOGYAJESA-N	555.568	3.991	0	40	KHAB	
O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc(=O)n(Cc2ccccc2)n1	103048996	GBDYJLCCLOEVQJ-UHFFFAOYSA-N	580.066	3.835	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	103750693	GXERBPRHGBILLB-PZDOZLBDSA-N	543.439	3.578	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222516401	AGJJFSXRFVIGTE-GOSISDBHSA-N	548.036	3.846	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222699314	MZFOWZHSBVDFJD-INIZCTEOSA-N	500.448	3.540	0	40	KHAB	
C[C@@H](C(=O)NCCC1=CCCCC1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222700158	ZUIYSMJAGIUHFW-DEOSSOPVSA-N	569.724	3.510	0	40	KHAB	
CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	222845962	FGXBRUQFCIXBSJ-HHHXNRCGSA-N	535.666	3.664	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223195871	YHUVOGPVDXNFMO-QFIPXVFZSA-N	533.691	3.500	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H](C(=O)NCCCO)c2ccccc2)cc1	223522085	JAVHELAPBLLAPF-WJOKGBTCSA-N	593.746	3.681	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223645078	VMGTUGZVKUNGGH-QFIPXVFZSA-N	568.534	3.946	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1	224055620	XBYXFORGJYKKPR-HSZRJFAPSA-N	537.682	3.877	0	40	KHAB	
COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl	224090227	QZQYRYDHZNYYTA-IBGZPJMESA-N	536.094	3.633	0	40	KHAB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224410552	NNLXJILVAKELGQ-QHCPKHFHSA-N	592.567	3.908	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	224650845	IVIDACLDKXMYQN-IBGZPJMESA-N	506.068	3.891	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224779078	UAMOXZSYFDRYLD-IBGZPJMESA-N	553.100	3.958	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCSC2CCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	225075142	YMOUSRVAAGTBFR-UHFFFAOYSA-N	538.688	3.708	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225146883	APEOPLISUPIBEN-RTBURBONSA-N	524.083	3.755	0	40	KHAB	
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)cc1NC(C)=O	225314165	ZWZWQUQEAQKFEX-DNQXCXABSA-N	502.604	3.547	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225414714	RSATYKJZQZEFCR-RBUKOAKNSA-N	539.645	3.852	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225440406	SHVRVCSRBRUUDI-QFIPXVFZSA-N	512.047	3.621	0	40	KHAB	
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1NS(C)(=O)=O	225472163	KHWGFXDRBBLNRN-DNQXCXABSA-N	520.640	3.825	0	40	KHAB	
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1NS(C)(=O)=O	225476129	FIJZLLRCYUDGKK-LOSJGSFVSA-N	534.667	3.884	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225560338	MVKXACQHWPAOKL-RUZDIDTESA-N	619.525	3.752	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC	225568811	FETYUYJRCDPVIU-UHFFFAOYSA-N	537.638	3.713	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)c1	225653006	FCIMJECPVJQDFF-QFIPXVFZSA-N	553.681	3.841	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225656077	ZQLUWSREXZXABZ-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
C[C@@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccccc4)CCOCC3)n2)C1	225993329	HVASTGHTABTUFE-FGZHOGPDSA-N	524.735	3.830	0	40	KHAB	
S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1	226014319	WECXBWYABZJPMI-UHFFFAOYSA-N	531.686	3.661	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260762273	PAGLGUGPPDSWTD-HXUWFJFHSA-N	511.619	3.747	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260792150	NKCGOSDMYZFCIV-GOSISDBHSA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	260873179	BGAOGGBXBDEACV-VXKWHMMOSA-N	517.692	3.882	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260920804	HOJOEQRGFLQMFM-HXUWFJFHSA-N	521.655	3.570	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	260952362	KBTCCVGJVYZYAX-RTWAWAEBSA-N	525.671	3.946	0	40	KHAB	
Cc1c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)ccc(Br)c1Cl	408655829	MLVLRBHNFOPJKP-CYBMUJFWSA-N	543.201	3.740	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)cc1	408680605	OAKOTCVBVZXHNH-UHFFFAOYSA-N	539.582	3.569	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1	408684231	OLQJTWJUFFECRN-IZORYLLQSA-N	504.539	3.584	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccccc1C(F)(F)F	408690262	UQDJNGMKEZEQSC-XJWJWMFXSA-N	514.500	3.830	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cc(OC)c(O)c(OC)c3)c2=O)=N1	409032781	DIFIBPPIDKTQPE-JGTYQCAFSA-N	573.067	3.963	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CCc3nc(CC)no3)CCO2)C1=O	643556445	MLQHDWSSIHZCNI-MUUNZHRXSA-N	512.651	3.596	0	40	KHAB	
COc1cc(-c2nnc(SCC(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)o2)cc(OC)c1OC	2618249	LXHVEISTBYCDHX-UHFFFAOYSA-N	513.981	3.550	0	40	KHAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1nc2c(F)c(F)c(F)cc2s1	3222033	PTZPKBUWVPIQPC-UHFFFAOYSA-N	513.519	3.684	0	40	KHAB	
OC[C@@H]1O[C@@H]2O[C@@](c3ccccc3)(c3ccc(OCc4ccccc4)nc3OCc3ccccc3)O[C@H]2[C@@H]1O	4826279	XSNLWGCWIZAZCT-XGPOCZNESA-N	527.573	3.934	0	40	KHAB	
Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)c1	9193803	MBARMTRSKRMBDN-ABYGYWHVSA-N	529.616	3.987	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(C)C	12550925	CTMPQVZGYPSCHT-QFIPXVFZSA-N	528.096	3.765	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	13023833	OPYDRLGUKJHABU-SANMLTNESA-N	514.586	3.677	0	40	KHAB	
COC(=O)c1sc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c(C(=O)OC)c1C	13129233	CYOCFUQVJVFAIO-OAHLLOKOSA-N	516.597	3.922	0	40	KHAB	
O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)N1CCOCC1	16491438	ZOFXGLRHCGAVJP-UHFFFAOYSA-N	514.003	3.646	0	40	KHAB	
O=C(NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1	22229204	DXOZXRFRYSRFLZ-UHFFFAOYSA-N	507.612	3.951	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4cccnc4)c3C)c(=O)n2[C@H]1c1cccs1	33623158	BYVNGJMHRPJMCV-VZIOXZNFSA-N	504.637	3.662	0	40	KHAB	
CCCCNC(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(Cc3cccc(OC)c3)c2=O)cc1	35427920	VQVIRTAKKVMQLQ-UHFFFAOYSA-N	531.609	3.816	0	40	KHAB	biogenic
CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2F)CC1	97981512	UCTCBYOUBRMMKF-UHFFFAOYSA-N	535.619	3.577	0	40	KHAB	
Cc1ccc(C)c(N(C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC2CCCCC2)c1	100294603	MSBCWBGAOCRHJY-UNFLUOAUSA-N	541.670	3.590	0	40	KHAB	
Cc1cccc(N(C(=O)CNS(=O)(=O)c2ccccc2)[C@@H](C(=O)NCc2ccco2)c2ccncc2)c1C	100410253	AUCACTQHMZMSAZ-HHHXNRCGSA-N	532.622	3.661	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5c(Cl)cccc5Cl)c4n3)CC2)cc1	100446445	RWPLCNHZHWFORZ-UHFFFAOYSA-N	576.466	3.809	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)c1	100626438	CMARPMHSJHWPSW-IADCTJSHSA-N	559.623	3.527	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	100684099	XFGQFKCJPXUFKZ-PRLWALMFSA-N	594.686	3.920	0	40	KHAB	
COC[C@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	101656818	GHWRHWABXYJMCO-HRAATJIYSA-N	541.605	3.589	0	40	KHAB	
CCc1c(C)sc2nc(-c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccc(F)cc5F)CC4)cc3)[nH]c(=O)c12	102901906	QMTRHHZIFADZBB-UHFFFAOYSA-N	558.632	3.947	0	40	KHAB	
Cc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)Nc3cccc(Br)c3)CC2)c1C	102921244	UYRXUVDHOLIYMT-UHFFFAOYSA-N	532.464	3.563	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccccc4)CCN3S(=O)(=O)c3ccccc3)cc2)c(C)c1	197826914	SSKVWGUNCQVBCO-SSEXGKCCSA-N	668.819	3.807	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222463609	RTHKRTUOSGGMBE-QFIPXVFZSA-N	553.681	3.679	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222585173	UIGFRJAIVPTEGF-WMZHIEFXSA-N	538.110	3.879	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)CN(c3ccc(Br)c(C)c3)S(C)(=O)=O)s2)cc1	222707286	COYUPLGWNMCITI-UHFFFAOYSA-N	511.423	3.689	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223906856	OKIJTPOKIQCMOU-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224050566	NVVAGOZAPSHPBY-XMMPIXPASA-N	501.693	3.836	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224316395	WWHRQBDGTNZTCT-SANMLTNESA-N	583.682	3.877	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224349832	ZNORQWDIHHNLGK-XMMPIXPASA-N	535.110	3.819	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	224358057	QCEOPHDPOMTUAG-AREMUKBSSA-N	541.645	3.973	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224512396	IXTMVORZUJEIPB-HXUWFJFHSA-N	523.646	3.743	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2cc(C)cc(C)c2)cc1	224545528	CQQWLZXHHYZALE-UHFFFAOYSA-N	521.683	3.956	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224560301	DFPAGYOZMZGMAG-XMMPIXPASA-N	536.094	3.835	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225077613	JGKAWDDMLMXGIZ-XZOQPEGZSA-N	516.708	3.557	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225086152	BGAOGGBXBDEACV-FGZHOGPDSA-N	517.692	3.882	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225190051	IVIALKIUWHTJBZ-HSZRJFAPSA-N	517.692	3.883	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225595800	GGUZVNNJEMDSLY-WZONZLPQSA-N	524.083	3.837	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225605021	JYCHQMDVDNOGDK-DEOSSOPVSA-N	532.037	3.631	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1OC	226011780	VYOFAQHTIOCGGM-UHFFFAOYSA-N	565.692	3.741	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)c(C)c4)C3)cc2)CC1	226084887	QUSPHXBWXNNYDW-LJQANCHMSA-N	500.617	3.638	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)c(C)c2)cc1	408674937	NCNNLQLRDXUYEJ-UHFFFAOYSA-N	523.655	3.918	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccccc3)S(C)(=O)=O)cc2)c(OC)c1	408695814	ZZQCDBZIKZQABQ-UHFFFAOYSA-N	547.655	3.690	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	408983226	GKROWSISQMDVGM-GELNIQQISA-N	598.677	3.886	0	40	KHAB	
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(I)c(OC)c(I)c2)C1=O	409105720	JEYDKEQXVQDTNY-PKTIUJEHSA-N	573.146	3.502	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C4\C(=O)N(C)c5ccc(Br)cc54)c(=O)n32)c1	409110313	BMNCXIYJXVZTIQ-ULWNEYHBSA-N	615.509	3.992	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2ccc(C)c(C)c2)cc1	409136552	RTBYFKKOXGYAKM-UHFFFAOYSA-N	515.657	3.842	0	40	KHAB	
COC(=O)C[C@@H](c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O)c1cc2cccc3c2n(c1=O)CC3	524729996	QNHBZTRUTWOVNJ-PRAQEBQASA-N	556.571	3.895	0	40	KHAB	biogenic
CC(=O)N1CCC[C@H](c2nc(C)cc(CCC(=O)NCCN3CCC4(CCCCCc5ccccc5OCCNC4=O)CC3)n2)C1	643561500	PLZNYBSHXQRCFX-PMERELPUSA-N	632.850	3.954	0	40	KHAB	
Nc1ncc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(C(=O)c4cnccn4)C3)CC2)s1	643574258	LRYXCRCUUXVBBX-UHFFFAOYSA-N	520.659	3.686	0	40	KHAB	
CN1CCCCCOc2ccc(C(=O)NCCS(=O)(=O)N3CCCCC3)cc2Cc2cccc(c2)C1	2037949590	ULLBHGYQBVNDJP-UHFFFAOYSA-N	513.704	3.817	0	40	KHAB	
CCOC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1	919364	FMYHAZULLWQUBE-UHFFFAOYSA-N	534.590	3.867	0	40	KHAB	
COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NC(=O)COc2ccc(Br)cc2)n1	1372767	SYTTWJNHSZLIMA-UHFFFAOYSA-N	537.374	3.767	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	2049435	WVKNSXSHCHVBBD-SLTDHEAWSA-N	500.020	3.891	0	40	KHAB	
O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1	3281870	USSNHFBCBZWVQZ-UHFFFAOYSA-N	510.955	3.544	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(c2cccc(OC)c2)CC1	6077693	QPISYERQPPHMGM-SANMLTNESA-N	547.660	3.597	0	40	KHAB	
CC[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1ccccc1C(F)(F)F	6821202	NHFBYLOSJKQSFZ-PZJWPPBQSA-N	530.551	3.774	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)NCc3cccc(Cl)c3)cc2)cc1	12882501	LQIYKKCITMMJQF-UHFFFAOYSA-N	517.003	3.712	0	40	KHAB	
O=C(O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1	13647818	LWOPKGAFZJDJTB-WDONWYDGSA-N	500.601	3.844	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccccc2)S(C)(=O)=O)cc1	14154260	BAHHTIPGVSSKTI-GOSISDBHSA-N	517.629	3.598	0	40	KHAB	
O=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1ccc(Br)cc1	16400902	WQJBXXMRJZEAFS-UHFFFAOYSA-N	505.131	3.879	0	40	KHAB	
CCOC(=O)c1ccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CC(C)(C)OC5)c2=O)cc1	18127629	ZCNZPHHBXZHQTD-UHFFFAOYSA-N	520.611	3.860	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)cc1	19941299	CYKZMKHRXDRFTB-YQXIYLPXSA-N	505.587	3.523	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1C(=O)N1CCCCCC1	26120345	KEMGYDOBEKLAJB-UHFFFAOYSA-N	511.691	3.621	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)COc2ccc(C)cc2)cc1	26688738	UIHLBFVSJZOHNP-DEOSSOPVSA-N	501.539	3.933	0	40	KHAB	
CCCCNC(=O)C[C@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3cc(Cl)ccc3OC)N2C1=O	59503721	BIORHZREEIYZHY-LJQANCHMSA-N	528.034	3.985	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)c1	59851823	UPYAFGFFEKTHAM-UHFFFAOYSA-N	571.721	3.974	0	40	KHAB	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	95567589	KLYAQAKRASQYOG-GOSISDBHSA-N	549.425	3.930	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	100072552	VAGATPPQJOLDHM-WVWKGNOCSA-N	573.465	3.587	0	40	KHAB	
O=C(O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2ccc(F)cc2)c2sc(=O)[nH]c2S[C@H]31	100922544	HUQSDAGSVNPKPE-GXVCDPRBSA-N	516.616	3.694	0	40	KHAB	
CC[C@H](C)n1c(SCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	103141379	KUFJAIQLVVKZNO-INIZCTEOSA-N	575.713	3.644	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	105498693	KIXSYKCPZYADJL-CVGPFBNFSA-N	557.466	3.968	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc(F)cc1	113516381	AOSUHJVEPXXSOL-UHFFFAOYSA-N	585.477	3.641	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4)c3)CC2)cc1	113632423	RDSJYLBRGQHAAY-UHFFFAOYSA-N	534.059	3.596	0	40	KHAB	
COc1ccc(C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1S(=O)(=O)NCCc1ccccc1	222930122	KDWVXLBEMWXRSX-UHFFFAOYSA-N	521.639	3.633	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223202227	ARJJPHYMFLVATO-XMMPIXPASA-N	557.644	3.592	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223242213	CXKBBGHUQLNFLO-SANMLTNESA-N	567.708	3.554	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223299663	ZCAQGHKHJTUEJU-AREMUKBSSA-N	557.116	3.729	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223432172	KIVVPGPXLFCOMJ-VWLOTQADSA-N	529.609	3.507	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	223484237	WSHAQGREVMUNOV-OAQYLSRUSA-N	517.692	3.918	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)s1	223487232	NCKBZLAZOOTANP-UHFFFAOYSA-N	557.075	3.608	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	224011890	IKGWXXLJOVWLBX-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
COc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1	224234669	VASDJHAMBXCBGA-HSZRJFAPSA-N	502.976	3.500	0	40	KHAB	
Cc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C	224662467	PWLOZVRQSSPKOF-NRFANRHFSA-N	505.656	3.931	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224966942	PFUKPOJBASMTLA-SANMLTNESA-N	543.636	3.896	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225537005	KURJPWWGHXMRPD-NZQKXSOJSA-N	533.691	3.500	0	40	KHAB	
O=C(NCc1nc(-c2cccc(Br)c2)no1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	225556271	YWCAAFSWTFCAEP-OAHLLOKOSA-N	539.839	3.870	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	225586656	KXHXFISPWXQRGL-LJQANCHMSA-N	505.656	3.831	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225648254	MXPAYWFCRKOQNQ-HHHXNRCGSA-N	595.718	3.746	0	40	KHAB	
COc1cc(OC)c(S(=O)(=O)N2CCC[C@@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)cc1Cl	257306282	STPSZVUQWPWUCW-HHHXNRCGSA-N	584.110	3.510	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	261019298	VWFDUGCJTNLCMG-ZJSXRUAMSA-N	501.693	3.780	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)sc2c1CCN(C)C2	408616406	YTSBDACKMPQOBZ-UHFFFAOYSA-N	543.667	3.674	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2cc(C)ccc2OC)cc(C(=O)OC)c1	408617409	BADBUAAGDGJPDX-UHFFFAOYSA-N	532.615	3.539	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1Cl	408617870	DUXNROIUDLAWOB-INIZCTEOSA-N	500.448	3.716	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409029940	DHLPBRYTSHBNHK-AXADVEHHSA-N	804.397	3.664	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@H]1c1ccccc1	409114328	GVBXYIBAWIODJB-PIJNJCDPSA-N	535.625	3.715	0	40	KHAB	
CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OC	409241559	YIRJYYOGGIGRAE-VCHYOVAHSA-N	502.365	3.950	0	40	KHAB	
CCOc1cc(C(=S)N2CCN(C)CC2)cc(I)c1OCC(=O)Nc1ccc(C)cc1	409263177	HZNCOGTXAPEMMW-UHFFFAOYSA-N	553.466	3.939	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cccc(Cl)c2)c1	409380813	AREVTZNTTTXPNJ-YADHBBJMSA-N	527.913	3.832	0	40	KHAB	
COCc1nc2ccc(NC(=O)C[C@@H](c3ccc(OC)c(OC)c3OC)c3c(O)cc(C)oc3=O)cc2[nH]1	524731435	XVTQGXMRUKLNSL-KRWDZBQOSA-N	523.542	3.863	0	40	KHAB	biogenic
Cc1nc(CCC(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cc([C@@H]2CCCN2S(C)(=O)=O)n1	643559310	DPVJEFVKTRAFFZ-NDEPHWFRSA-N	611.809	3.735	0	40	KHAB	
O=S(=O)(NC1CCCCC1)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NC3CCCCC3)c2)c1	4066141	DTMNIAWBPMUJRY-UHFFFAOYSA-N	540.729	3.741	0	40	KHAB	
COc1ccccc1CN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1	12489235	DNXVNWVNBLCAQM-BKMJKUGQSA-N	521.639	3.552	0	40	KHAB	
Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@@H]1c1c(C)nn(C)c1C	22825832	CRZOLSVNWPMZBE-JMDODURXSA-N	502.615	3.971	0	40	KHAB	
CSc1ccc(S(=O)(=O)NCCSCc2ccccc2Cl)cc1C(=O)N1CCOCC1	26117217	OPOGLXAWAGSEBY-UHFFFAOYSA-N	501.095	3.746	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCC(C)CC2)c1	26119318	LQGQJLDIIZJWLM-UHFFFAOYSA-N	522.645	3.885	0	40	KHAB	
CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	97971624	LKYNAQSYQLFTCM-HMBXAZBISA-N	562.744	3.515	0	40	KHAB	biogenic,in-vitro
CCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)sc(C)c1-c1ccccc1	97981539	AYSUMDYAQXJFHS-UHFFFAOYSA-N	545.658	3.984	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1	100335468	JYFSQAHEXDLMEN-FREGXXQWSA-N	570.650	3.858	0	40	KHAB	
COc1cc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)n3nc(CCn4nc(C)cc4C)nc3c2cc1OC	101308104	UBUOKSQFDCPRLK-UHFFFAOYSA-N	586.722	3.792	0	40	KHAB	
O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	103092772	KHNBJNHMOTWWFQ-UHFFFAOYSA-N	553.662	3.882	0	40	KHAB	
CC(=O)O[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	106380680	GCZABPLTDYVJMP-FLSMRUOLSA-N	504.491	3.583	0	40	KHAB	
COc1cc2c(cc1OC)CN(C(=O)c1ccc(NC(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc1)CC2	108450215	DKERCIFGUNDTFO-CVDCTZTESA-N	528.609	3.715	0	40	KHAB	biogenic
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222562736	XPWLDYHKOWTGCB-XMMPIXPASA-N	576.488	3.740	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222614061	XPBXUTWOZFNBDD-WMZHIEFXSA-N	508.084	3.725	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	222661239	MBUHJERPQZENTQ-VWLOTQADSA-N	588.524	3.610	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	222791316	GIYIXMSXRRRGSK-IBGZPJMESA-N	508.084	3.904	0	40	KHAB	
C[C@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222860441	WQHZCEUDOARPCB-HXUWFJFHSA-N	546.064	3.974	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	223149769	MCIDZMADMLRJSW-NRFANRHFSA-N	503.665	3.573	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223220397	VLCZCVBNKHUXRP-QZTJIDSGSA-N	554.507	3.556	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223439696	MKQWAQJPKPPDGI-NDEPHWFRSA-N	568.715	3.832	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	223484962	RJFSBAMIXAAFDP-AREMUKBSSA-N	541.645	3.626	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	223532793	GUAIYEDHCNOKJK-HXUWFJFHSA-N	508.084	3.791	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223599802	XDPCSRAWMVUTHR-DEOSSOPVSA-N	517.692	3.800	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223626333	ASNDPAJKBLTKEY-QHCPKHFHSA-N	533.691	3.502	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224501228	UTCIMWUKFPADSW-NRFANRHFSA-N	529.490	3.550	0	40	KHAB	
C[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	224553127	OMZFKUOEJTWGQF-JOCHJYFZSA-N	523.655	3.782	0	40	KHAB	
CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCC2)c1)c1ccc(OCc2ccccc2)cc1	224606092	FJSMYDHLXHZYKU-UHFFFAOYSA-N	507.656	3.944	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	224647243	QGWMAMRPNWBHCI-NRFANRHFSA-N	511.619	3.963	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224966899	PFUKPOJBASMTLA-AREMUKBSSA-N	543.636	3.896	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1	225414107	DZODJPYCGHFOKT-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225571616	QCIVUAFRSIKEFK-NBGIEHNGSA-N	515.676	3.686	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)NCc4ccccc4)cc3C)c2)n1	226055138	XVFCCKVZPGDHLO-UHFFFAOYSA-N	518.595	3.550	0	40	KHAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1ccccc1Cl)c1ccccc1)S(C)(=O)=O	260725377	VOAYGKWWWUCCPR-VWLOTQADSA-N	532.037	3.757	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	261048534	LMUIIBOQWRHRBD-FIPFOOKPSA-N	568.715	3.993	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc2)cc1	408694086	ATTYYYXGKILTAR-UHFFFAOYSA-N	549.696	3.987	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	408821060	BXQJQJPVVBVEMI-YMSBRDKKSA-N	662.502	3.736	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3O)c(=O)n2[C@H]1c1ccccc1Cl	408836113	YXJBQULJCIDSQH-JYWRCUDFSA-N	610.857	3.771	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC	408928074	VSFRLORWSFBCKL-GJFKPFFXSA-N	522.623	3.603	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409098383	PSSXZIABLIHKPT-QAHUDSGCSA-N	552.697	3.560	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409104776	IBHBMBHLUMARDU-GKKFRVOYSA-N	557.672	3.980	0	40	KHAB	
COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1I	409276119	YVKUZPGKHVNGQZ-ODLFYWEKSA-N	534.375	3.921	0	40	KHAB	
Cc1cc(CCC(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)nc([C@H]2CCCN(S(C)(=O)=O)C2)n1	643559634	VAEPTPUUDGMBOF-MHZLTWQESA-N	625.836	3.777	0	40	KHAB	
CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N3CCCC[C@@H]3CN3CCCC3)cc2C1	643575080	FQIQWYUTFZVTHE-HHHXNRCGSA-N	512.739	3.985	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(NC(=O)c3ccc(OC)cc3)C2=S)cc1	720824	KDNLAPHWHADQEB-HSZRJFAPSA-N	564.595	3.687	0	40	KHAB	
Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	1362041	RXRMGTFUYVEOFN-AREMUKBSSA-N	513.577	3.823	0	40	KHAB	
CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(=O)OC)C1	3007023	ZJVIJVBNGOYITE-UHFFFAOYSA-N	505.662	3.730	0	40	KHAB	
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1)Nc1ccc(Cl)cn1	3277806	SDYYQZMALZNBFS-UHFFFAOYSA-N	565.435	3.821	0	40	KHAB	
CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(N)=O	4091800	SPEHZUBQFPEFQJ-SVBPBHIXSA-N	547.652	3.888	0	40	KHAB	
O=C(Nc1nnc(CCOCCOCCc2nnc(NC(=O)c3ccccc3)s2)s1)c1ccccc1	4113742	WLNTVAMLJQIGAP-UHFFFAOYSA-N	524.628	3.713	0	40	KHAB	
COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3ccncc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	4777989	XUNFTUNXEHEAOR-PVUOONDNSA-N	519.506	3.669	0	40	KHAB	
COC(=O)[C@H](CSCc1ccccc1)NC(=O)[C@H](CSCc1ccccc1)NC(=O)CCNC(=O)c1ccccc1	5432641	NXNXJILMSYKCDQ-SVBPBHIXSA-N	593.771	3.816	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@@H]2C[C@@H]3Cn2cc(CSc3ccccc3)nn2)CC1	8254014	YQXRSXHDCGSKAA-NOOIUNMQSA-N	532.714	3.638	0	40	KHAB	biogenic,in-vitro
O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc21)Nc1ccc(F)cc1	8595959	WYRGTNVXUNGVLW-UHFFFAOYSA-N	566.545	3.589	0	40	KHAB	
O=C(COc1ccccc1)NCc1nnc(SCC(=O)Nc2ccccc2F)n1-c1ccc(F)cc1	9369058	AKAXGGJQBUWYHG-UHFFFAOYSA-N	509.538	3.972	0	40	KHAB	
CC(C)C[C@@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O	12876937	ZFZSSNJEHXIXAP-TYPXCFOJSA-N	502.571	3.560	0	40	KHAB	biogenic
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)c2ccc(C)cc2)cc1	20239493	ZHGLRRODNDMFOL-UHFFFAOYSA-N	523.655	3.946	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)c2ccc(F)cc2)cc1OC	22535665	XWAHEHAISMJUII-IBGZPJMESA-N	500.592	3.954	0	40	KHAB	
CCOC(=O)C1=C(CSc2nnc(COc3ccccc3Cl)n2C)NC(=O)N[C@H]1c1ccco1	24013592	URCLQNNZWPGXHP-IBGZPJMESA-N	503.968	3.604	0	40	KHAB	
O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1)N1CCN(Cc2ccccc2)CC1	26108932	IJYPPAPQWHMHPG-UHFFFAOYSA-N	510.487	3.880	0	40	KHAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1c(Cl)cccc1C(F)(F)F	32670153	QBFIMXRZDPUQLH-UHFFFAOYSA-N	504.914	3.941	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	59922883	KUDQWUNADKTPNL-UHFFFAOYSA-N	564.513	3.971	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N	100275465	NNVFSNLBBPCDSW-HSZRJFAPSA-N	553.616	3.525	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2F)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1N	100284604	ICTRIJPMEIIXKK-JOCHJYFZSA-N	521.549	3.807	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)ccc1OCC(=O)O	100343102	HZJIMDJXZACIQK-DJKKODMXSA-N	548.957	3.664	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	100618514	YUXSOOZNCQNJEV-ARLGEPFESA-N	528.586	3.689	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2cccc(OC)c2OC)cc1	100626436	JAFMUIBZDIRNAZ-BTYSJIOQSA-N	573.650	3.522	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1Cc1ccccc1Cl	101308190	DZICIYTVAWFXMK-RJESQKRESA-N	522.388	3.862	0	40	KHAB	
CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2Cl)CC1	105316746	DWMSOVXSXGUZNG-UHFFFAOYSA-N	535.066	3.941	0	40	KHAB	
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1	113515249	ZWPGYMTUIFXFBT-UHFFFAOYSA-N	555.053	3.840	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4C)c3)CC2)cc1	113632621	YZICGDQKRDPSMV-UHFFFAOYSA-N	548.086	3.904	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)CC2)cc1C	222579660	SJQSPBWZSWQMRL-GDLZYMKVSA-N	577.703	3.905	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222624544	RPSYKLPZVDBXRW-NRFANRHFSA-N	531.572	3.943	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC[C@H]2CCCO2)cc1	223165088	IWBUWWDLAQTYDI-PQHLKRTFSA-N	595.737	3.992	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223371361	UZUMLEMJCICQGW-GRKNLSHJSA-N	642.174	3.805	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223712441	JUAIZWINIOXZLS-QFIPXVFZSA-N	508.084	3.725	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223746960	HHDGQEUGVQHWFH-SANMLTNESA-N	602.551	4.000	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	223984614	URXDLFZPVQYLPT-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224744172	FTJYVRCFUQBEHB-KRWDZBQOSA-N	554.482	3.830	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1	224966310	HQFPYPNWOWVORW-MHZLTWQESA-N	555.672	3.765	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225253055	WBZHXNXKULMEPN-SFHVURJKSA-N	571.513	3.535	0	40	KHAB	
S=C(NC[C@H]1CCCO1)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCc3ccccc3C2)n1	225908874	AIHZKELGNHBFAK-RUZDIDTESA-N	529.714	3.831	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)c2ccccc2)cc1	260754508	QQIHWXGBYKIJSA-HSZRJFAPSA-N	537.682	3.875	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260880366	IIMDVXHZIMFYBL-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	260892131	CZEJYJOJLHBFNO-YADHBBJMSA-N	517.692	3.882	0	40	KHAB	
Cc1cc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)ccc1Br	408580409	QMRYKMWGAQWSAU-LJQANCHMSA-N	554.445	3.531	0	40	KHAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1	408589518	FZHYMRJPTMVOAV-RMKNXTFCSA-N	532.106	3.997	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(I)c1OCc1ccc(Br)cc1	408595116	VQSZXLYQCYAWSO-VIZOYTHASA-N	587.164	3.619	0	40	KHAB	
CCOc1ccccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	408688122	WFONUCLWMOBNAA-CIDHXGGFSA-N	524.573	3.848	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408935465	DXIUJPRYICYZTH-LYFUXTGPSA-N	640.883	3.692	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccccc1	408984048	HVTUJFQGGBICLP-ARYJOXFRSA-N	526.614	3.953	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OC	409197715	NATBEXNPEYECGC-KEBDBYFISA-N	654.435	3.688	0	40	KHAB	
COc1cc(C(=S)N2CCOCC2)cc(I)c1OCC(=O)Nc1cc(C)cc(C)c1	409253641	GEISJSDQIUCMJF-UHFFFAOYSA-N	540.423	3.942	0	40	KHAB	
COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1	927629	CBDWUWYGQQHGOZ-UHFFFAOYSA-N	510.554	3.503	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	2286099	JEMOPHGVTPVTLA-BYHQVZLYSA-N	517.390	3.640	0	40	KHAB	
CCOc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccc(C)cc3)sc2c1	6197054	IPHJQERJYQNCNR-UHFFFAOYSA-N	550.666	3.530	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)[C@]3(N[C@@H](C)[C@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@H]43)c3ccccc32)cc1	8439651	SHKVOZPHCCIAOL-TVZMLRABSA-N	573.447	3.736	0	40	KHAB	
Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@@H](CC(C)C)C(=O)NC[C@@H]2CCCO2)cc1	8687044	YOCBPTWURWMJAK-ZEQRLZLVSA-N	508.598	3.531	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1	10299855	RAHVSBLWVNUDKV-UHFFFAOYSA-N	523.051	3.962	0	40	KHAB	
CCCCc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	11758184	RWZVPVTZNQDXTA-UHFFFAOYSA-N	507.591	3.907	0	40	KHAB	
O=S(=O)(c1cccc(N2CN(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)c1)N1CCCC1	12524376	SWFSQNHRWRNCAL-UHFFFAOYSA-N	521.624	3.719	0	40	KHAB	
CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1	12526378	XGCGAOQQEBSACE-UHFFFAOYSA-N	516.019	3.928	0	40	KHAB	
O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)NCCC(c1ccccc1)c1ccccc1	13098444	LCDKFXABOQDNTH-UHFFFAOYSA-N	511.669	3.533	0	40	KHAB	
CC[C@H](NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC1(CCCCC1)CC3)C(=O)N[C@H](CC)C(=O)O	13609591	JDCGOUFRTAIEDO-LEWJYISDSA-N	512.603	3.546	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	16362941	FDMAWQKMDZTABI-UHFFFAOYSA-N	500.573	3.863	0	40	KHAB	
CCOC(=O)C1CCN(CN2C(=O)[C@@]3(SCC(=O)N3c3cccc(Cl)c3)c3ccccc32)CC1	20038450	FCJXHCUIQJDUTB-VWLOTQADSA-N	500.020	3.852	0	40	KHAB	
COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1	22230311	ROMBTKSKWSFVDP-NRFANRHFSA-N	511.566	3.524	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	22802494	YZOIKEMNVSDBIU-MHZLTWQESA-N	543.672	3.912	0	40	KHAB	
COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c(OC)c1	57316169	IAIWHSQPSNMZSO-UHFFFAOYSA-N	504.612	3.793	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1	59837864	ABBHCEQJNIYOAN-UHFFFAOYSA-N	614.971	3.860	0	40	KHAB	
O=C(NCc1cccnc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	60060487	RXFKVHRTQBFZGE-UHFFFAOYSA-N	571.497	3.955	0	40	KHAB	
CCOc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)ccc1O	100336259	BXXCXHMMLFFQCU-OOWIMERYSA-N	571.678	3.952	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CCN(C(=O)OCC)CC4)cc3)cc2)CC1	100980071	YRQLYVJKNQUUJL-UHFFFAOYSA-N	566.659	3.889	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)Nc2ccc(N3CCOCC3)cc2)C(C)C)cc1	101391389	XCJCCVZACHYGEN-SSEXGKCCSA-N	556.667	3.969	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	112247721	LBVUXSFDNDVGKP-UHFFFAOYSA-N	545.683	3.868	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222723324	QPLPAXASNXSKKM-XMMPIXPASA-N	606.528	3.917	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1	222830023	FJLWNEZBEVBNOU-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223158994	KNNNXEXZDXRAHH-OAQYLSRUSA-N	512.047	3.967	0	40	KHAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1)S(C)(=O)=O	223186169	SAWMINMVROIIKG-VWLOTQADSA-N	546.064	3.627	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223196836	MULKORDQSJVBHI-QFIPXVFZSA-N	517.692	3.800	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223404505	YPJMLMFGZHRMIL-INIZCTEOSA-N	558.484	3.822	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223463972	PJVIOCFRXXUIBW-NRFANRHFSA-N	533.691	3.584	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCCOCc1ccccc1	223830999	VLFUZGGQAMFYML-UHFFFAOYSA-N	550.418	3.820	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224219806	KINSUGJRSYUHDD-HSZRJFAPSA-N	517.692	3.883	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224340100	CPVYLXUKVZMOTJ-QHCPKHFHSA-N	566.120	3.989	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224541524	KZPYDBSZBWXZLJ-HSZRJFAPSA-N	531.675	3.541	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1	224776290	XEIFQKJDPSTLQH-NDEPHWFRSA-N	551.709	3.934	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224952980	PBCQRUXCTFQQLX-VWLOTQADSA-N	551.640	3.525	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225363190	KYMMHMSPQMGKMY-RUZDIDTESA-N	517.667	3.891	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225366540	ULPNHAOMENCKHO-DEOSSOPVSA-N	529.703	3.760	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2ccc(Cl)cc2Cl)cc1OC	225667258	DDWBGXGAKXPQJO-UHFFFAOYSA-N	507.461	3.681	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	225696278	GHFLANMFDNAOQW-HXUWFJFHSA-N	508.084	3.871	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)C[C@@H](NS(C)(=O)=O)c4ccc(F)cc4)cc32)cc1	225943395	YMBZDPKSQWMYCM-HSZRJFAPSA-N	511.575	3.656	0	40	KHAB	
CCOC(=O)[C@H]1[C@H](c2c(Cl)cccc2Cl)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	248266297	FBLINOOMQTVGHP-VOGVJGKGSA-N	542.256	3.541	0	40	KHAB	
COc1ccc(CCNC(=O)C(=O)Nn2c(C(=O)Nc3ccccc3)cc3cc(Cl)ccc32)cc1OC	408573583	BWIAAKDXSKUEBN-UHFFFAOYSA-N	520.973	3.993	0	40	KHAB	
O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1	408595542	SDKYROVJZAMLFL-QHCPKHFHSA-N	502.011	3.718	0	40	KHAB	
COc1cc(C(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc(OC)c1OC	409051896	OGWQQJSRODMURH-UHFFFAOYSA-N	502.011	3.567	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)N(CC)CC)=C(C)N=2	409096342	KUCSYOOYUUHTNQ-WALVNQSHSA-N	568.095	3.699	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(Br)c(Br)c1O	409097679	GYECSSFNQSRZHC-NTUHNPAUSA-N	539.180	3.766	0	40	KHAB	
COc1cc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCCC1	409170971	YOJSENUHFOUXQJ-ZKEKZPBLSA-N	640.158	3.859	0	40	KHAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccncc5)ccc41)CC[C@@H]3O)N(Cc1cccc(Cl)c1)C2	514287426	BCAQTUSLZZRRDO-MBFGAFETSA-N	591.108	3.582	0	40	KHAB	
O=C(c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CCOCCOCCN(C(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CCOCC1	584906237	PJWJPQKJPPEQOC-UHFFFAOYSA-N	744.801	3.927	0	40	KHAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N(Cc1cccnc1)C[C@H]1CCCO1	643558793	RMHORCWTEIQYGF-HHHXNRCGSA-N	534.701	3.593	0	40	KHAB	
N[C@@H](Cc1ccc(I)c(Oc2cc(I)c(O)c(I)c2)c1)C(=O)O	1569991432	XOVGZFLABMNKPN-LBPRGKRZSA-N	650.976	3.953	0	40	KHAB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccccc1OC	2155677	NAPQXLKGNVTDGM-ZUAOAJQKSA-N	519.642	3.745	0	40	KHAB	biogenic
O=C(C[C@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O)NCc1ccccc1	2968127	AHNSTTVPZQPDFM-JOCHJYFZSA-N	503.628	3.534	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)CNC(=O)c2cc(C)cc(C)c2)sc2c1CC[C@@H](C)C2	3343884	FWVCNSXOSGIKEL-RHSMWYFYSA-N	500.617	3.967	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1	10364849	HPFVHRAZLMBPHM-UHFFFAOYSA-N	509.628	3.980	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1	12703134	BJWZPJWBRXDSKA-RUZDIDTESA-N	518.574	3.672	0	40	KHAB	
COc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1ccc(OC)c(OC)c1OC)NC(=O)c1ccccc1	13575726	XDFAJWGBUBCRCT-ZHZULCJRSA-N	506.511	3.829	0	40	KHAB	
Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1	20097811	FPPVKRPJEWFTOC-UMSFTDKQSA-N	504.052	3.818	0	40	KHAB	
CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCN4CCOCC4)CC(=O)N32)cc1	20410937	BBMRBCRDAGPZBT-WNJJXGMVSA-N	500.643	3.699	0	40	KHAB	biogenic
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)c(Cl)c2)cc1	59852194	JQVOZLVVNARNDP-UHFFFAOYSA-N	594.111	3.629	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1	59852482	FQIWVCLSKHXILO-UHFFFAOYSA-N	572.547	3.660	0	40	KHAB	
CCOc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc(OCC)c1OCC	97963831	SMMUNWYTIVQWMK-UHFFFAOYSA-N	530.603	3.970	0	40	KHAB	
Cc1ccccc1OCC(=O)NC(=S)Nc1c(I)cc(I)cc1C(=O)O	100008508	VLCXOMMHMDANQF-UHFFFAOYSA-N	596.184	3.794	0	40	KHAB	
COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2ccco2)c(OC)c1	101645301	PSNYKUFLHSIMTP-UHFFFAOYSA-N	536.610	3.834	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)COC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)CC1	102138565	LRYNHFGRRSFKLF-UHFFFAOYSA-N	542.698	3.822	0	40	KHAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1C	103017180	KOMREIFPORFFRT-MUUNZHRXSA-N	597.759	3.695	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCc3ccco3)c(=O)cc1[C@@H](NC(C)=O)CC2	108448152	BERLEHMIMQJYOV-QHCPKHFHSA-N	549.624	3.965	0	40	KHAB	biogenic
CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)N[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O	164888446	ULVBLFBUTQMAGZ-RTNCXNSASA-N	805.969	3.592	0	40	KHAB	investigational
C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)c1ccc2c(c1)OCCO2	222707141	UDGRGDKAZSDTAP-MRXNPFEDSA-N	523.449	3.640	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)c2ccccc2O1	222801055	LGJUUORBAPYEIC-QHCPKHFHSA-N	530.986	3.795	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223396487	PGICYPNPFPNAOX-NRFANRHFSA-N	534.078	3.987	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223618826	ZXCJCQVTXYYKER-HSZRJFAPSA-N	537.682	3.893	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2OC)c2ccc(Cl)cc2)cc1	223739962	SBWYHJOPHBOPRE-UHFFFAOYSA-N	504.992	3.748	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223745870	MJHMVBTXTUQFKM-NDEPHWFRSA-N	551.709	3.854	0	40	KHAB	
C[C@@H](NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1	223851351	CLCRQHUECANHEK-QGZVFWFLSA-N	504.605	3.686	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	224155451	JAHXKRHCVXNFKC-IBGZPJMESA-N	524.083	3.613	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224305389	PKVUUQSARVWTMO-HSZRJFAPSA-N	524.083	3.838	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224341597	JVRXLYCTLCQBLL-FFZOFVMBSA-N	508.446	3.824	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224363050	KOCSJSNEMRADSV-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224435655	GVAOAKVJSCSXGW-XMMPIXPASA-N	598.519	3.760	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225075893	MCYHEHCGGULTDP-NHCUHLMSSA-N	531.675	3.602	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225215649	ILVMSDBRJFYXRV-SFHVURJKSA-N	594.528	3.810	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225401892	HMBRSGVAVSLGLK-JOCHJYFZSA-N	524.083	3.757	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	225456960	LPQNKUVRTRUHJJ-NRFANRHFSA-N	511.619	3.963	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225595748	METOZKGRVBUEJK-FDDCHVKYSA-N	524.083	3.837	0	40	KHAB	
COCCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCc3ccccc3C2)n1	225901600	CSGNVBRYBGNUBA-UHFFFAOYSA-N	517.703	3.689	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(N)=O)cc2)Cc2c(F)cccc2Cl)cc1	226024492	VJNJCTSZNQNAOX-UHFFFAOYSA-N	503.983	3.645	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)Cc2ccccc2)cc1C	226046018	RSQPUZTYCJYILM-UHFFFAOYSA-N	542.654	3.879	0	40	KHAB	
CN1CCN(C(=O)CC2(COc3cccc(Cl)c3)CCN(C(=O)Cc3ccc(F)cc3)CC2)CC1	257268817	MNHYAKRWKCXDAQ-UHFFFAOYSA-N	502.030	3.874	0	40	KHAB	
Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCC1(c3ccccc3)CCOCC1)O2	260813155	PYAWZEBLPZZCPI-AREMUKBSSA-N	506.624	3.816	0	40	KHAB	
CCc1ccc(N(CC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)S(=O)(=O)c2ccc(C)cc2)cc1	408548227	QRMLFIJMWCFVKA-UHFFFAOYSA-N	524.595	3.965	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)N1CCN(C/C=C/c2ccccc2)CC1	408586986	ASIXDBPLCLEOSJ-RMKNXTFCSA-N	518.079	3.797	0	40	KHAB	
O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2F)CC1	408597374	VDMTVIUNNFDYRP-HSZRJFAPSA-N	546.462	3.827	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl)NCCCn1ccnc1	408600751	CERKBKCYEIVVNF-UHFFFAOYSA-N	516.929	3.941	0	40	KHAB	
CC(C)(C)c1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)CC2=O)cc1	408650585	BQLFFRVVIXZLGF-HNNXBMFYSA-N	506.386	3.966	0	40	KHAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1	408672801	XBASYZHLVRFOBC-CYBMUJFWSA-N	557.228	3.994	0	40	KHAB	
CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(C(=O)OCC(C)C)cc4)c3)C(=O)[C@@H]21	408678529	BQMWWGHIEJWHIJ-KRWYSWARSA-N	530.577	3.997	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1	408684229	OLQJTWJUFFECRN-CVKIWWORSA-N	504.539	3.584	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1I	408903695	WMXCAPNJABNKKL-SXGWCWSVSA-N	632.217	3.608	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408975122	HUSVZXJQGDNEDG-MJLBXUHQSA-N	517.401	3.553	0	40	KHAB	
CS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1ccc(I)cc1	409029041	UMAXRPGFZUBJLB-UHFFFAOYSA-N	556.850	3.899	0	40	KHAB	
CCCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409045963	QJJDCUXUEFGMGI-PBMMVTTKSA-N	506.624	3.986	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OC)cc(OC)cc3OC)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409092285	VDKAVHHNCGQZQO-DJTCXORXSA-N	647.544	3.994	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1OC	409120307	WFXRSBVTZLCWJS-SUUDBTLLSA-N	595.677	3.733	0	40	KHAB	
CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)/C=C/c2ccccc2)CCCCOC[C@@H](O)[C@H]1O	643551355	FZZWVRFFBXJKQJ-HTZZVOBZSA-N	570.702	3.772	0	40	KHAB	
O=C1CN(C(=O)CCCc2cn[nH]c2)CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](Cc2ccccc2)N1	643559166	ORZGGHMYAJIJPX-DEOSSOPVSA-N	552.075	3.545	0	40	KHAB	
CN1CCC(NC(=O)CCc2ccc3c(c2)CN(Cc2ccccc2)CC(=O)NCCCCCO3)CC1	643575108	GFODPURNBXYGEB-UHFFFAOYSA-N	506.691	3.511	0	40	KHAB	
Cc1cccc(CC(=O)N2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)c1	1615108507	VEBUCHUDYCCGMR-SSBOKUKZSA-N	543.708	3.745	0	40	KHAB	
O=C(CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1nc(-c2ccc(F)cc2)cs1	2037879933	XZAJFBFACGFSKK-SSEXGKCCSA-N	577.682	3.855	0	40	KHAB	
COc1ccc2cc(CN(CCc3ccc(OC)c(OC)c3)Cc3nnnn3C(C)(C)C)c(=O)[nH]c2c1	927500	KPENPTDMLBZCLA-UHFFFAOYSA-N	506.607	3.540	0	40	KHAB	
CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)c2C(=O)OC)C1	3007014	ZFXHRVDPJVCZMI-INIZCTEOSA-N	505.662	3.586	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	6227754	ACRZJAXYKNRHCJ-GVMLUORFSA-N	575.599	3.984	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)cc1OC	12488714	NPAUQSDYNZCPDZ-QHCPKHFHSA-N	510.616	3.579	0	40	KHAB	
C[C@H](Sc1nc2ccc(Br)cc2c(=O)n1C[C@@H](C)O)C(=O)N1c2ccccc2C[C@H]1C	36247856	AHKGIAGIUOKOKS-KFWWJZLASA-N	502.434	3.998	0	40	KHAB	
COc1cc([C@@H](CC(=O)N2CCN(C)CC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)ccc1O	97971895	HQEKLKHBALNHGG-HXUWFJFHSA-N	530.577	3.881	0	40	KHAB	biogenic
CCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(C(=O)c5ccc(F)cc5)cc4)CC3)C2=O)cc1	100172590	ZORDMEKEADGIFD-AREMUKBSSA-N	501.558	3.910	0	40	KHAB	
C[C@@H](c1nnc(SCC(=O)N2CCc3cc(Br)ccc32)n1C)N1C(=O)COc2ccccc21	101068847	RPPNRVMEQLEZSQ-AWEZNQCLSA-N	528.432	3.746	0	40	KHAB	
COCCNC(=O)c1ccc(Cn2c(SCC(=O)Nc3ccccc3OC)nc3ccccc3c2=O)cc1	102611282	ACFCTSFPXJJUPK-UHFFFAOYSA-N	532.622	3.560	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	103784265	NLMNFINVCDMHBS-CINCIDGWSA-N	560.603	3.798	0	40	KHAB	
COc1ccc(NC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1	108449501	UFDVMGIBSFTOKZ-QHCPKHFHSA-N	547.608	3.922	0	40	KHAB	biogenic
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc2c(c1)OCCO2	112256240	FNLNFWUKGXDFAA-UHFFFAOYSA-N	566.057	3.707	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1F)c1ccccc1Cl	113511656	LJLWCZCJOBLYMV-UHFFFAOYSA-N	531.993	3.967	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cccc(C(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3Cl)c2)c(=O)n(-c2ccccc2)n1C	150449239	IVOAMFVYUAIFIM-UHFFFAOYSA-N	630.148	3.975	0	40	KHAB	
O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12	196057403	NRDZBPPPAHHCHI-JPLCMXNCSA-N	635.735	3.548	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	197950728	TXEZQCCXVSEGLJ-UHFFFAOYSA-N	642.712	3.751	0	40	KHAB	
NC(=O)CN1C(=O)C2(CCCC2)N(c2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C[C@H]1c1cc(F)cc(F)c1	216154421	HOXNJOUUWGMWIN-SETSBSEESA-N	557.601	3.537	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	222592958	QKKPAVDRWNIFSU-FQEVSTJZSA-N	527.618	3.501	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	222608441	GKENXWFHMOHFOQ-RUZDIDTESA-N	572.525	3.910	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222724968	QTFVGERDEOJDPX-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223133260	RPFJFSINORZKED-WOJBJXKFSA-N	521.655	3.713	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	223379730	FXHVMVDOWQTURD-RUZDIDTESA-N	527.618	3.583	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](C(=O)NCc2ccccn2)c2ccccc2)cc1	223508498	WUBNFYWGSRFERN-XIFFEERXSA-N	644.750	3.576	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223600322	YPCGLZGLZNBMFS-NRFANRHFSA-N	524.083	3.837	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224004001	KCTPDUQDNBTFGS-HSZRJFAPSA-N	524.083	3.838	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224048571	KHOGEAWRLZPPEE-JOCHJYFZSA-N	538.110	3.881	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCCN(c1ccccc1F)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C	224139009	WLWUQUXJBHQROZ-NRFANRHFSA-N	505.656	3.870	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224187056	STLRHXVNQZMDSX-IBGZPJMESA-N	524.083	3.613	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224324728	YBVMFWIGPIHRQR-IBGZPJMESA-N	500.448	3.703	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224380686	FAUPQVNWTOPNQS-MRXNPFEDSA-N	540.469	3.718	0	40	KHAB	
O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(CN2CCOCC2)cc1	224543161	PJIMKHGQZWTYKU-UHFFFAOYSA-N	558.498	3.793	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224824242	COLWXMGNSOLMFN-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224920155	RAWOSRTWOKGTTC-DEOSSOPVSA-N	517.692	3.658	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C)cc2)cc1OC	225035804	OQKLEACFUBGHDM-UHFFFAOYSA-N	513.597	3.695	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225323723	LKNCSHGAQLOWQO-QFIPXVFZSA-N	543.517	3.940	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)c1	225653406	PKGXTMNGXACUJS-NRFANRHFSA-N	541.645	3.972	0	40	KHAB	
COc1ccc(NC(=O)COc2ccc(Br)cc2/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1	256055861	WNXILFLUVUEWGZ-BKUYFWCQSA-N	564.421	3.549	0	40	KHAB	
COc1ccccc1C(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1	257326929	WZDOEYCMLOWTHC-HHHXNRCGSA-N	500.039	3.814	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)[C@H](C)C(=O)NC(C)C)c1	260720406	GSRQWIPFTAPFFU-OAQYLSRUSA-N	601.697	3.989	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260823951	XLNAFMZQDFIAJO-JOCHJYFZSA-N	529.703	3.944	0	40	KHAB	
O=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCCN1CCOCC1	408620768	LUMFCEQYHDEXNY-UHFFFAOYSA-N	534.893	3.676	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc(C)cc1	408629740	HDSLAOWDHCRNQO-UHFFFAOYSA-N	555.653	3.613	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)cc1	408923135	OYBQXQDPSSFZNE-KUAKTGBJSA-N	586.666	3.902	0	40	KHAB	
COC(=O)COc1c(I)cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1I	409024346	QXHIHDDOQKAICK-WUXMJOGZSA-N	587.173	3.892	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	409111791	DZURRUGVHMBPFM-SADKCHQCSA-N	618.893	3.554	0	40	KHAB	
CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)cn(CC(=O)N3CCCCCC3)c12	409132728	LNTVVFIHDTWZQM-KQWNVCNZSA-N	538.670	3.501	0	40	KHAB	
CCOC(=O)[C@@H](C)Oc1cc(Br)c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC	409400029	NETBEBQAIRFWBB-ZLYHGVDXSA-N	565.373	3.651	0	40	KHAB	
CC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCc2ccc(F)cc2)CC(=O)N1	643556461	LDRNYVLZDJBLRH-HSZRJFAPSA-N	518.029	3.984	0	40	KHAB	
O=C1NCc2ccccc2OCc2cn(nn2)CCCC12CCN(Cc1cn(CCN3CCOCC3)c3ccccc13)CC2	643568788	FFOPLSZNVVQFOK-UHFFFAOYSA-N	597.764	3.836	0	40	KHAB	
Cn1cc(CC(=O)N2CCCCC3(CCN(Cc4ccccc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)c2ccccc21	643577668	DWMGUAKEOBDYQG-XZWHSSHBSA-N	561.723	3.671	0	40	KHAB	
Cc1c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12	2121807	QOXOOYWGWIEWCT-FQEVSTJZSA-N	525.945	3.728	0	40	KHAB	biogenic
COc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(F)c(S(=O)(=O)N4CCCCC4)c3)n2)cc1	3222581	RTANKDUGTRUQJS-UHFFFAOYSA-N	533.603	3.928	0	40	KHAB	
Cn1cc(CN2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4cccc(F)c4)c(=O)n2C3)c2ccccc21	3841486	BAARKBBMTGOECP-RBUKOAKNSA-N	506.603	3.899	0	40	KHAB	biogenic,in-vitro
CCOC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)C(F)(F)F	3991792	UDMRXCLFWOKOLN-JOCHJYFZSA-N	587.964	3.603	0	40	KHAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c2ccc3c(c2)OCCO3)cc1OC	6074430	SJSAVPMSXVSCHQ-MUUNZHRXSA-N	604.639	3.957	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1	6601428	SQDJVMHTTRTNLA-RDPSFJRHSA-N	551.669	3.523	0	40	KHAB	
CCc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC2)cc1	8918074	WFRDRZSNSPNXQQ-CVDCTZTESA-N	516.683	3.870	0	40	KHAB	biogenic
COc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2c2ccccc2F)cc1	9392348	PTTOARGRWIJUHJ-HSZRJFAPSA-N	503.577	3.746	0	40	KHAB	
COc1ccc(CNC(=O)/C(=C/c2ccc(I)o2)NC(=O)c2ccccc2)cc1	13575127	DQHRVRZNOYMEIF-UYRXBGFRSA-N	502.308	3.980	0	40	KHAB	
CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12)C(=O)NCc1ccco1	33357790	AGTGXQBBMPAHEK-RCZVLFRGSA-N	587.658	3.892	0	40	KHAB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1	38144948	FFLUDEOXZBQHJV-UIOOFZCWSA-N	562.667	3.654	0	40	KHAB	biogenic
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c2cccc(Cl)c2)cc1	59983024	YRWZHYOSSLKMOJ-QGZVFWFLSA-N	537.059	3.825	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N(CC(C)C)CC(C)C)CC1	67337891	SNBKXQXUFQUXCQ-UHFFFAOYSA-N	510.104	3.647	0	40	KHAB	
C[C@@H]1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccc(OC(=O)CN3C(=O)c4ccccc4C3=O)cc21	100115717	XPVGIQNHDBGTRC-GOSISDBHSA-N	565.582	3.803	0	40	KHAB	
COc1ccc2cc([C@H](c3nnnn3CCc3ccccc3)N3CCN(c4ccccc4OC)CC3)c(=O)[nH]c2c1	100342366	HUAQRGHXJMAKEA-GDLZYMKVSA-N	551.651	3.686	0	40	KHAB	
CCOC(=O)Cn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cc(C)ccc21	101094578	HWHSEYCXGQFMIH-SPWUXBQFSA-N	528.077	3.570	0	40	KHAB	
COc1ccc(CCNC(=O)CCCCCn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)cc1OC	102755411	XVWIMGAGTAUBAV-UHFFFAOYSA-N	540.686	3.832	0	40	KHAB	
CSc1ccc(/C=C2/SC(=O)N(CCNC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)C2=O)cc1	103019550	QCHWHZVTXOCPFB-CJLVFECKSA-N	563.698	3.801	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)c1	216002666	QVWUHJBNUJBQDY-QFIPXVFZSA-N	536.031	3.615	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	222625542	DDEOAVRTYFFMRB-NRFANRHFSA-N	512.047	3.886	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222661689	PLWVWMYJPSXOJE-RUZDIDTESA-N	618.550	3.618	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1	222782457	BOBZHRCBIQYITQ-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2	222891680	TUVBSYLKLXEODH-UHFFFAOYSA-N	590.123	3.684	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	222993575	QFSLZLKVJVYMSA-RUZDIDTESA-N	511.619	3.883	0	40	KHAB	
CC(C)CSc1nnc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)s1	223007871	SEIGZBHPFVDPOO-UHFFFAOYSA-N	520.658	3.891	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223639527	TXLLBBHOXGBKQE-XMMPIXPASA-N	545.702	3.994	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCOc2cccc(OC)c2)S(=O)(=O)c2ccc(F)cc2)cc1	223902128	DNTOPYXGHLZRFE-UHFFFAOYSA-N	502.564	3.624	0	40	KHAB	
O=C(NCCOc1ccccc1Cl)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	224002632	MJDYVEIDWWYQEY-UHFFFAOYSA-N	514.047	3.655	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224257621	HEBWYUNXXBRMNN-QHCPKHFHSA-N	503.640	3.766	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	224559541	SPHHKNPZQHAMJR-MHZLTWQESA-N	553.681	3.843	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224671440	FIFIOIAOOLDKBD-KRWDZBQOSA-N	513.582	3.592	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	225055875	GPXSILWHFIHICS-QGZVFWFLSA-N	514.475	3.745	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1	225115780	AIKSIMGZJUHWDV-NDEPHWFRSA-N	607.729	3.889	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225279514	AYWDSOGAKBMLKC-HHHXNRCGSA-N	579.719	3.780	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	225446223	OTRYPWXKCWTXHJ-SFHVURJKSA-N	562.461	3.947	0	40	KHAB	
C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	225863198	AUBOZTQSONPHFC-QFIPXVFZSA-N	507.656	3.784	0	40	KHAB	
CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)ccc21	225866081	ANKLRICGJLYFBR-SANMLTNESA-N	546.649	3.790	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3nnc(SCC(C)C)s3)Oc3ccccc32)cc1	260764742	LYKUUMUHQDZBCI-LJQANCHMSA-N	520.658	3.890	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260776234	JQLMZKAAEIYENZ-HXUWFJFHSA-N	517.692	3.917	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260784950	JYJJWBNELLOVKH-LJQANCHMSA-N	566.120	3.989	0	40	KHAB	
O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NC[C@H]1COc2ccccc2O1	260895250	HJOMALPONCWCHN-IBGZPJMESA-N	517.401	3.601	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)N(C)C)c1	260956957	KRDYUVUECPRPGD-HXUWFJFHSA-N	537.126	3.902	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408596562	WSICXTOUDRPWQP-UHFFFAOYSA-N	584.094	3.933	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCCC4)c3)cc2)cc1	408693313	NREIDSHBDGLGBG-UHFFFAOYSA-N	545.639	3.541	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1	409114324	GVBXYIBAWIODJB-ORDRXGECSA-N	535.625	3.715	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	409119491	PVDVVBCEAPIGOV-ZXYOZABUSA-N	586.069	3.944	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@H]1c1cc(Br)ccc1OC	409151660	HPCBPPFPEZJTIB-LUOGPBCWSA-N	748.652	3.953	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409273022	UVFQZFSMETZHRM-UHFFFAOYSA-N	603.719	3.721	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)CC1	409367248	NSASEAWIYREVRJ-UHFFFAOYSA-N	522.067	3.687	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)NCCc3ccc(OC)c(OC)c3)cc2c1	928160	KMBAVWLDKCMBNH-UHFFFAOYSA-N	538.714	3.959	0	40	KHAB	
CC1(C)O[C@H]2[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1	4916503	XVGDBKLBNXKLMP-WOHWVRMTSA-N	526.589	3.963	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(C)c3C)[C@@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1	6442839	WKNFHXRZVQCNEN-XMMPIXPASA-N	501.591	3.943	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2cccs2)cc1	6973739	JVLMRHNFPLRCRE-OAQYLSRUSA-N	521.624	3.599	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCC1)c1ccc(C)cc1	12702210	WMCJJUVHNDYQCM-QFIPXVFZSA-N	507.616	3.588	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	13028574	JIUKFCWLOUGZCU-HOFKKMOUSA-N	505.619	3.638	0	40	KHAB	
O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)N1CCOCC1	19856837	TZBSKAUGKBKYLW-UHFFFAOYSA-N	514.003	3.646	0	40	KHAB	
Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c(C)c1	19940490	QDGRVLSMZUFJAA-UHFFFAOYSA-N	508.644	3.795	0	40	KHAB	
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(Cc4cccnc4)CC3)cc12	20083477	QOOOSIJENFXUFG-MHZLTWQESA-N	512.662	3.939	0	40	KHAB	
CCCCNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3cccc(OC)c3)N2C1=O	20642706	JGEGYBPPTYQXPX-OAQYLSRUSA-N	507.616	3.722	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)cc1	26116631	ZJSBMIGFLKJNEF-UHFFFAOYSA-N	525.718	3.866	0	40	KHAB	
O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	59837797	GYBLPLWPRLXOLY-UHFFFAOYSA-N	612.557	3.522	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	59852949	YSKANCNPFWDOPM-UHFFFAOYSA-N	580.663	3.727	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Br)c3)S(C)(=O)=O)cc2)c1	59887702	STNZXRZDUYECKU-UHFFFAOYSA-N	598.497	3.672	0	40	KHAB	
Cc1ccccc1OCC(=O)N1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)CC1	64789746	UCYHFDHEVUCLAK-UHFFFAOYSA-N	507.568	3.803	0	40	KHAB	
COC(=O)c1c(C)cc2c(c(C)c1=O)O[C@]1(C)CC[C@@H]3C(C)(C)OC(=O)C[C@H](OC(C)=O)[C@]3(C)[C@@H]1C2	85974573	DYUKFMAGTDRGEF-BRVKHKKOSA-N	500.588	3.834	0	40	KHAB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	100217245	NNLIDWFHFKFEHO-YMSBRDKKSA-N	585.476	3.885	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1N	100324146	OGCKBZXASXCHGQ-QHCPKHFHSA-N	535.576	3.803	0	40	KHAB	
O=C(COC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br	102601558	GEOUUPNOSHYIDH-OAQYLSRUSA-N	536.338	3.868	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)Nc1cccc(C(F)(F)F)c1	138914379	LSCVMAOAXVYZGS-FQEVSTJZSA-N	539.510	3.899	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222520403	HJZKEHIJLSSMQD-XMSQKQJNSA-N	554.109	3.845	0	40	KHAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2O1	222750487	WPNCGQDLPMNOIW-MUUNZHRXSA-N	563.676	3.741	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1	222832477	DIHINDJKVBDIRZ-IBGZPJMESA-N	560.072	3.716	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)[C@H](C)C(=O)NC[C@@H]2CCCO2)cc1	222942131	RUWPSJFXWUPNPT-ZBLYBZFDSA-N	599.681	3.726	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223395536	KOSYKBJWGBMABM-NRFANRHFSA-N	541.089	3.814	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223426720	UOHLLWQGYWUFAY-SANMLTNESA-N	539.673	3.985	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	223471167	GYPLOOLYVQQTQW-AREMUKBSSA-N	567.708	3.803	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223710155	VFRMDNMFVDJQIM-QHCPKHFHSA-N	574.486	3.914	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223811872	BOYZYCXDYKQYMY-QHCPKHFHSA-N	505.656	3.932	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCOc2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223855854	NGSYQSPRIQCTCN-UHFFFAOYSA-N	565.044	3.765	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223896471	ILEHOMZYUSQFDO-FQEVSTJZSA-N	503.640	3.703	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	223976937	OUPBTLGYVVVZNB-JOCHJYFZSA-N	583.707	3.770	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224636083	ILYYWOLCOYFHHF-AREMUKBSSA-N	513.704	3.996	0	40	KHAB	
Cc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccccc2)cc1Cl	224710211	JBNSZGNGEPOHDY-UHFFFAOYSA-N	528.074	3.992	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224892626	LSSYMHGADRKZRE-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	224947150	NGTIYWABOOSJFB-UHFFFAOYSA-N	549.715	3.616	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	225210190	NHPPSSCTEOXZED-LJQANCHMSA-N	538.508	3.857	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(Cl)c2)c2ccccc2O1	226051842	TUOMEAXPTWRQGQ-HSZRJFAPSA-N	537.034	3.639	0	40	KHAB	
CCc1ccc2c(c1)[C@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@@H]31)C(=O)N2	230044071	XAGUWEUGOILZHF-RBUURGHLSA-N	547.615	3.856	0	40	KHAB	
Cc1cccc(S(=O)(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c1	257222170	DSFDZNLAXOESCA-SANMLTNESA-N	520.095	3.662	0	40	KHAB	
Cc1cccc(C)c1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260795261	MZRZTHXWUGCKFV-HSZRJFAPSA-N	513.704	3.978	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1	260797929	OGROKBQCZOQXFI-OAQYLSRUSA-N	545.702	3.644	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	260865682	AGSLKCJEKRLFIZ-SJORKVTESA-N	528.046	3.586	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C	260905734	PEEZMHNLBPQKNU-OAQYLSRUSA-N	505.656	3.870	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(Cl)cc2)cc1OC	408544057	GUQRYCUSKVKFOC-UHFFFAOYSA-N	518.975	3.598	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(Cl)cc2)cc1OC	408548724	TZBZESUCQYVDFL-UHFFFAOYSA-N	588.082	3.626	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	408620568	PHGPZPIFKKQBHX-JOCHJYFZSA-N	541.601	3.577	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1	408711291	FCZCZKLIJQYMOZ-LJQANCHMSA-N	531.656	3.906	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	408980610	GBGYNBBMAJPOLG-OXIKZWMZSA-N	572.639	3.667	0	40	KHAB	
O=C(O)COc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1I	409108813	WFGRLHLPIUDPAQ-VIZOYTHASA-N	575.128	3.749	0	40	KHAB	
CCc1ccc(C(=O)COC(=O)CN2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(CC)cc4)cc3C2=O)cc1	409179238	LDXRCVNXOZGMMA-UHFFFAOYSA-N	541.556	3.873	0	40	KHAB	
O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C1CCCC1)CC2=O)NCc1ccccn1	514287329	HMFGPFXYJFQKNC-JZODFCAHSA-N	502.659	3.946	0	40	KHAB	
COc1cc(N2CCN(CCOCCOCCNC(=O)CNc3cccc4c3C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1	1775962995	WXNUIPVZMJMPNM-DHUJRADRSA-N	961.499	3.593	0	40	KHAB	
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	1362039	RXRMGTFUYVEOFN-SANMLTNESA-N	513.577	3.823	0	40	KHAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3c(F)cccc3Cl)c2=O)=C(C(=O)OCC)[C@@H]1c1c(F)cccc1Cl	1875274	DQMATGHKPDHTGQ-DPWKNNTCSA-N	581.424	3.525	0	40	KHAB	
COC(=O)c1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1	6074843	FREBHKUCJLZGPV-MHZLTWQESA-N	557.607	3.631	0	40	KHAB	
CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccccc1	6501114	NCCHCFGLLBBONN-QFIPXVFZSA-N	506.607	3.618	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(OCC)cc1	8451660	RRWICSAOEFNTFJ-NZIPGPCDSA-N	585.682	3.764	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1C(=O)NC(C)C	13679237	WFVVKZNYHZYACK-UHFFFAOYSA-N	517.629	3.743	0	40	KHAB	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3C1(C)[C@H]1C(=O)N(c3cccc(C)c3)C(=O)[C@H]21	15930343	UUCPNUROIKNHRV-QDOUPJLISA-N	526.589	3.744	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)S(C)(=O)=O)cc1	20060727	QBXIKAYHEANOEA-UHFFFAOYSA-N	501.630	3.817	0	40	KHAB	
COc1ccc(CCN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1OC	20081817	LYZFBLHAVFWODH-QHCPKHFHSA-N	532.645	3.573	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1	20494806	CPTARMPDBAXIHR-GOSISDBHSA-N	514.600	3.794	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(OC)c(OC)c2)cc1C	22268680	LUCDTYOCFKIXNY-HSZRJFAPSA-N	512.628	3.617	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1cc(S(C)(=O)=O)ccc1Cl	24750444	URCLEESIUMWRTR-UHFFFAOYSA-N	521.016	3.756	0	40	KHAB	
Cc1ccc(Cc2nn3c(=O)/c(=C/c4cn(-c5ccccc5)nc4-c4ccccc4)sc3nc2=O)cc1	26779465	QIRHDBQNKYJQQO-UQQQWYQISA-N	503.587	3.811	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2ccc(N(C)C3=NS(=O)(=O)c4cccc(C)c43)cc2)cc1	97971307	ZPZHZNYVVXTRFZ-UHFFFAOYSA-N	541.651	3.830	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccc(Cl)cc2)cc1OC	100413167	BSXCNBSEDSTWMO-QFQXNSOFSA-N	556.015	3.750	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cc(Br)ccc2Cl)c1	105355124	RCQDTIWOGXJYRL-UHFFFAOYSA-N	525.856	3.768	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3Br)c(=O)n2[C@@H]1c1ccc(OC)cc1	105498884	HQIHFRCAXPZPIK-VLOXRPPESA-N	543.439	3.578	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	113935433	RIARQFMZBRYPKB-UHFFFAOYSA-N	504.536	3.694	0	40	KHAB	
CCOC(=O)CN1C(=O)S/C(=C/c2cc(I)cc(I)c2OC)C1=O	205693612	PCQLMKGDWBXFFS-VZUCSPMQSA-N	573.146	3.504	0	40	KHAB	
O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	215910276	HUSMGUCLHHNNHC-OAQYLSRUSA-N	564.502	3.538	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc2)cc1OC	216345783	LYNWKRNRCYKXOD-UHFFFAOYSA-N	582.660	3.977	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222538588	NKYMFMKILWFJMB-OAQYLSRUSA-N	538.066	3.557	0	40	KHAB	
C[C@H](C(=O)NCc1ccccn1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222876656	IOMSMZJMOYGCES-JOCHJYFZSA-N	552.672	3.672	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223367513	KKSNVYOPWDRQGK-NRFANRHFSA-N	572.511	3.864	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H](c2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223401444	RLTGOJQKBGJJTB-MHZLTWQESA-N	558.100	3.669	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223747494	PIIXACDPKYPNTC-MUUNZHRXSA-N	567.708	3.636	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224218829	FZGRLTDRMYMCGT-QGZVFWFLSA-N	514.475	3.949	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccc(Cl)cc2)cc1OC	224298266	AXLQPJYVPHKSLE-UHFFFAOYSA-N	638.164	3.532	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224347963	RSVIGICNIGGUDU-NRFANRHFSA-N	512.047	3.969	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cc(Cl)ccc2Cl)cc1	224470197	BQXULLUCIGGHMX-UHFFFAOYSA-N	642.583	3.713	0	40	KHAB	
COc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)cc1	224512756	WQYQUPJJGGTYFF-DEOSSOPVSA-N	517.003	3.809	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224897811	BVOPNJBTSGJLFZ-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224939165	MSJYIZKDZDNZNE-NRFANRHFSA-N	545.702	3.726	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	225132670	AHWPCJGQTFVDMX-HHHXNRCGSA-N	577.703	3.785	0	40	KHAB	
O=c1sc2cc(S(=O)(=O)NC[C@H]3COc4ccccc4O3)ccc2n1Cc1ccc(Cl)cc1	225284925	WRPRVBQOXJTMOZ-KRWDZBQOSA-N	503.001	3.883	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225376712	UEZIWCMFONXJOE-RBUKOAKNSA-N	539.645	3.852	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1	225577749	RNORNLVAVVTNSM-NRFANRHFSA-N	541.645	3.972	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260747749	ASIYEPJAIFDOEC-AREMUKBSSA-N	545.702	3.726	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)(C)C)cc1	260942308	ITPZIQZIYIZFTD-JOCHJYFZSA-N	516.708	3.557	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408622384	PYEFWZQBBRVLOW-UHFFFAOYSA-N	553.681	3.873	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1	408688870	RGTAPZBZZSWJIV-LDTXMFMOSA-N	516.550	3.751	0	40	KHAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704139	KCRADZFURDSEKV-MRXNPFEDSA-N	566.057	3.705	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)ccc1OCC(=O)O	408865213	CABVSXIYWDYXSA-IUXPMGMMSA-N	510.446	3.852	0	40	KHAB	
O=C(O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Br	408868860	NULIEPNKXFZAAO-PXNMLYILSA-N	509.309	3.727	0	40	KHAB	
COc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1ccc(I)cc1	409039309	CKXPZDQSKXWUAM-VGOFMYFVSA-N	576.128	3.664	0	40	KHAB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)ccc3OCC(=O)O)C2=O)cc1	409098729	JONAMGDPQMPNKM-VCHYOVAHSA-N	535.372	3.986	0	40	KHAB	
CCc1ccccc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(=O)(=O)c1ccc(C)cc1	409118252	PIZUBHHZYDBRJR-UHFFFAOYSA-N	515.657	3.787	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1	409367051	BSIAHXKFMHRGEN-UHFFFAOYSA-N	521.639	3.802	0	40	KHAB	
CCOC(=O)[C@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Cl	409398650	FNAJNIACAQUIHX-RCEBRVLHSA-N	511.314	3.796	0	40	KHAB	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)cc1NC(C)=O	575425954	JOJMYLKSSRNWEO-HEVIKAOCSA-N	784.935	3.868	0	40	KHAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCCn1ccnc1C	585281757	QVTBRJDACMEFEF-SVBPBHIXSA-N	516.038	3.699	0	40	KHAB	
COc1ccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)cc1F	643559239	RXDHAVWKWZBNDN-NRFANRHFSA-N	520.001	3.673	0	40	KHAB	
NC(=O)C1CCN(CC(=O)N2CCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)CC1	643568594	XNEBEBOZNJMQDQ-UHFFFAOYSA-N	529.037	3.659	0	40	KHAB	
C[C@@H]1NC(=O)CC[C@@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)N(C)C1=O	643569471	HCQKBSBIXGZKED-MFCLUPKDSA-N	658.771	3.536	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cnc(C(C)C)nc2)Cc2ccc(Cl)cc21	643589038	MDGJOVSYGOHCEM-UHFFFAOYSA-N	502.059	3.989	0	40	KHAB	
Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(CC(=O)NCc1ccccc1)c1ccc(F)cc1	907427	IPVOYTVIIYFEKF-UHFFFAOYSA-N	509.607	3.890	0	40	KHAB	
COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)Cc2nnnn2Cc2ccc(F)cc2)cc1	1372888	UHIAZHPLMBXCCT-UHFFFAOYSA-N	514.561	3.922	0	40	KHAB	
O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccc(I)cn1	1398332	DCHKDYIEWLNAHE-UHFFFAOYSA-N	525.700	3.514	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	2168463	ZGUAOVVNBGKSGH-MZANGIHLSA-N	542.613	3.658	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1	2445971	DMQBREWJEQUYTB-UHFFFAOYSA-N	500.005	3.966	0	40	KHAB	
COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCc4ccccc4C3)c2)cc1Cl	3222068	FBETWBMMJWAGQH-UHFFFAOYSA-N	559.040	3.924	0	40	KHAB	
O=S(=O)(c1cccs1)N1CCN(Cn2nc([C@H]3COc4ccccc4O3)n(-c3ccccc3)c2=S)CC1	3338122	NOUMNCOKQCOKOH-JOCHJYFZSA-N	555.707	3.941	0	40	KHAB	
Cc1nnc(/N=c2\sc(C)nn2C(c2ccccc2)n2nc(C)s/c2=N\c2nnc(C)s2)s1	8448142	OQBYHEWGSAESBR-AUYXYSRISA-N	514.691	3.699	0	40	KHAB	
CCOC(=O)C1CCN(c2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)CC1	8789549	XYVYPYCGAREKRP-QFIPXVFZSA-N	524.614	3.643	0	40	KHAB	biogenic
COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c1	8896789	BMGYJFYFYJIQRO-UHFFFAOYSA-N	504.612	3.793	0	40	KHAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)c1ccc(F)cc1	12311995	XCPBFTNUCJBRFS-UHFFFAOYSA-N	500.523	3.515	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(=O)c1cccs1	12490419	FMCBVXQFKRKYCD-XMMPIXPASA-N	507.612	3.891	0	40	KHAB	
O=C(CSc1nnc(-c2ccccc2F)o1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	12565621	CQPMVFOVPUHMLK-UHFFFAOYSA-N	512.588	3.654	0	40	KHAB	
Cc1cc(C(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O	18272255	VVBNIZUPNSFBAR-XICVLRSMSA-N	517.626	3.949	0	40	KHAB	
Cc1cccc(N2CCN([C@H](c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1C	20079512	LIUBQWCYOMJBKR-NEKDWFFYSA-N	527.673	3.839	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1	26114177	GYEDBRFZPSIBJC-UHFFFAOYSA-N	505.643	3.976	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC	59418443	KLYJMRIBRXZQLD-PNZYDNNZSA-N	517.607	3.605	0	40	KHAB	
COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1OC	59836993	UNNVCSFNIYJWQX-UHFFFAOYSA-N	535.416	3.962	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](CC(C)C)N[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	70712287	JLNQDANHHJTZQX-IACSHWSRSA-N	548.599	3.553	0	40	KHAB	biogenic
Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccc(Br)cc3)c2cc(=O)n1N1CCOCC1	97948102	IQVCSLKCHPGBHM-UHFFFAOYSA-N	552.454	3.651	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)cc1OC	100276641	BMBQLPWXVNCGIV-GDLZYMKVSA-N	602.648	3.863	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1OC	100309040	BRHSGGQTMSWSHZ-HSZRJFAPSA-N	555.632	3.818	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)[C@H](CC)c3nnnn3C[C@H]3CCCO3)cc2c1	100375354	ZWFQNDCIFMYESL-ILBGXUMGSA-N	546.628	3.975	0	40	KHAB	
CC(=O)OCCCNC(=O)/C(=C\c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)NC(=O)c1ccccc1	100698202	DOWZILZVRNKHMJ-LGUFXXKBSA-N	536.606	3.603	0	40	KHAB	
CN1CCN(P2(N3CCN(C)CC3)=NC(C(Cl)(Cl)Cl)=NC(C(Cl)(Cl)Cl)=N2)CC1	101409776	NEHVHLLFMOKSKD-UHFFFAOYSA-N	532.071	3.978	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@H]1c1ccccc1OC(C)C	102934362	NXWIRIIAIOQQCQ-QFTJCQGQSA-N	578.428	3.783	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1	102994421	VSJRGADBCIIDDQ-UHFFFAOYSA-N	571.633	3.828	0	40	KHAB	
Cc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4ccc(I)cc4)c3)nn12	105315516	DFIKKSNNSJXMNA-UHFFFAOYSA-N	520.381	3.893	0	40	KHAB	
CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc2)cc1	113634025	QVBULRDHPKQXSS-UHFFFAOYSA-N	559.735	3.689	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Br)c3OC(C)=O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	163768669	BQPGQXNZKYJWLD-LIHBCPLWSA-N	664.328	3.977	0	40	KHAB	
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C(=O)O)CC[C@@]2(C(=O)O)CC[C@H]1C	169727415	AXNXSFBKZQIMPF-WIOHGTJUSA-N	648.834	3.978	0	40	KHAB	biogenic,in-vitro
Cc1ccc(C)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccccc2)c1	215951405	VRJONRCBWYNJEF-UHFFFAOYSA-N	551.650	3.728	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	222525604	WMROYMCMIYHUAP-CPJSRVTESA-N	517.692	3.746	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222651535	RXRIEEPTWUGIGU-RUZDIDTESA-N	568.095	3.897	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	222940661	JNJSHXLWIHNTRM-DEOSSOPVSA-N	501.693	3.916	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223446870	IVDPFUXDNMOHOC-VWLOTQADSA-N	546.064	3.876	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223753714	KULHGPYRHPZDSJ-LVXARBLLSA-N	565.667	3.915	0	40	KHAB	
Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O	223844547	IUPYSVXLIATRTR-UHFFFAOYSA-N	514.069	3.618	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	224034681	YLNXJOMJFWUUCJ-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224069026	RXNXFJGOBIWAEZ-RUZDIDTESA-N	501.693	3.854	0	40	KHAB	
CSc1ccc(S(=O)(=O)NCc2ccc(CN3CCOCC3)cc2)cc1C(=O)N1CCC(C)CC1	224569613	IGTATBZVTRTMJR-UHFFFAOYSA-N	517.717	3.591	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3nnc(-c4ccccc4)s3)Oc3ccccc32)cc1	225686957	BRGJEEPSGJLZRP-NRFANRHFSA-N	508.581	3.809	0	40	KHAB	
CC(C)(O)[C@H](O)CC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(C[C@H](O)[C@]12C)[C@]1(C)C[C@H](O)[C@H](O)C(C)(C)[C@H]1CC3	253530000	YRXIDKUVBPMNRA-UEDIZGIJSA-N	508.740	3.559	0	40	KHAB	endogenous,in-man
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	260898759	DQDRDLWZQHLDEG-GOTSBHOMSA-N	501.693	3.916	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260918389	GIIWDYHXZVKYPM-JPYJTQIMSA-N	509.619	3.761	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	261079981	RCRIQRPXNNWTBA-IRXDYDNUSA-N	542.471	3.686	0	40	KHAB	
Cc1cc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NC[C@@H]2CCCO2)ccc1Br	408582074	VKBGVHMLHAQPKH-KRWDZBQOSA-N	533.810	3.983	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)cc1C	408593896	OVHSQRDZXVFDPW-UHFFFAOYSA-N	525.593	3.772	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1C(=O)N1CCOCC1	408693368	QPIZXZONSOZSEH-UHFFFAOYSA-N	599.609	3.788	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408983254	GPSYWSFSLQOADX-RWTNITNYSA-N	664.518	3.915	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCC(=O)O	409067650	QLECPUGEMCMGIS-MKMNVTDBSA-N	528.686	3.514	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409080477	ICNKZIALWYMYCR-FHMRHKEBSA-N	653.555	3.959	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C3/C(=O)Nc4ccc(C)cc43)c2=O)=N1	409121116	WDFWNQZZHZYPOR-BUANBSPESA-N	596.503	3.980	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1OC	409139955	CEQBVTMZURRPCS-UHFFFAOYSA-N	525.627	3.924	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OCC(=O)Nc4ccccc4)c(OC)c3)C2=O)o1	409399418	IKNIRNLHPZYQHX-ODLFYWEKSA-N	584.379	3.948	0	40	KHAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccncc5)ccc41)CC[C@@H]3O)N(Cc1ccc(OC(F)(F)F)cc1)C2	514287590	OPJNKDGGQYKFJL-RIDAGPSNSA-N	640.659	3.827	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CCc3cnn(C)c3C)CCO2)C1=O	643557035	SKYFDDFSTKAEAK-GDLZYMKVSA-N	510.679	3.693	0	40	KHAB	
C[C@@H]1NC(=O)C2(CCCCc3ccccc3OCCNC1=O)CCN(C(=O)Cc1ccc(Cl)cc1)CC2	643564780	FTTFCKQFDUOWSU-NRFANRHFSA-N	526.077	3.918	0	40	KHAB	
COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCCC3)cc2c1	927762	CCJOHEJYQNJAOB-UHFFFAOYSA-N	502.575	3.960	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(C)c5ccccc45)c(=O)n32)cc1	2314021	HFIZGMPVXJLTIO-CBYYHRJHSA-N	501.608	3.687	0	40	KHAB	
COc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2F)cc1S(=O)(=O)N(C)Cc1ccccc1	2652896	IOPVCDMHLGUKEX-UHFFFAOYSA-N	504.511	3.590	0	40	KHAB	
O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCc1ccc2c(c1)OCO2	2976077	TXRNKHZZSWTNJC-UHFFFAOYSA-N	510.616	3.501	0	40	KHAB	
Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3S(=O)(=O)N3CCOCC3)nc3ccccc3c2=O)cc1	3241066	DZKHMVXGHFWYAK-UHFFFAOYSA-N	564.689	3.754	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(C)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC)cc1	8438320	ULQMZQPMYZJURD-OCEWKHMESA-N	515.635	3.997	0	40	KHAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1	8773069	ZRJPEILRABLPLT-UHFFFAOYSA-N	514.444	3.586	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(C)cc2)C(=O)Cn2nnc3ccccc32)cc1	9193861	XLCQCFRDJTULGG-VAVYLYDRSA-N	527.625	3.814	0	40	KHAB	
COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(c4cccc(OC)c4)C3)cc2)c1	9590858	DBFSXDCDWVZSQW-FQEVSTJZSA-N	503.507	3.702	0	40	KHAB	
Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(Br)cc1)N([C@H]1CCS(=O)(=O)C1)C3=O	12062823	ACGWBPWTYDQJHG-JXFKEZNVSA-N	502.386	3.905	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	13023444	UTWNPKASNGJFFX-AREMUKBSSA-N	514.586	3.630	0	40	KHAB	
COc1ccc(OC)c([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1	13029853	ZRGQJVICMFNVIW-HHHXNRCGSA-N	517.586	3.870	0	40	KHAB	
COC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1cccc(Cl)c1)Cc1cccc(Cl)c1	20464704	FXMQZEPAPMENGX-PUHDZGQXSA-N	509.474	3.596	0	40	KHAB	biogenic,in-vitro
Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)c(C)c1	22281313	UJGSWOSMOLDUEB-FQEVSTJZSA-N	500.642	3.780	0	40	KHAB	
O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1	24764805	XYGRSWOMLDSNHN-UHFFFAOYSA-N	508.550	3.964	0	40	KHAB	
CC[C@H](C)[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O	35464266	IJYTXOHZOXDJGZ-VFYNXYKSSA-N	515.647	3.725	0	40	KHAB	biogenic,in-vitro
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(C)cc2)cc1	59651221	DLLITJSQGDEFPK-UHFFFAOYSA-N	551.665	3.662	0	40	KHAB	
CCOC(=O)c1cnc(N2CCCCC2)nc1/C=C/c1cn(CCc2ncc[nH]2)c(=O)c2cnc(N3CCCCC3)nc12	59781651	ZNBSFRNWARVMSJ-MDZDMXLPSA-N	583.697	3.875	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)c(Cl)c3)cc2)c(OC)c1	59852741	PYHHJSCAELOZJM-UHFFFAOYSA-N	540.019	3.782	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	59853666	XLRBBQKZNIESMZ-UHFFFAOYSA-N	573.693	3.631	0	40	KHAB	
O=S(=O)(c1cccc(N2CN(S(=O)(=O)c3ccc(Cl)cc3)c3nc4ccccc4nc32)c1)N1CCOCC1	97983668	OMJMIQYRLKHBRZ-UHFFFAOYSA-N	572.068	3.609	0	40	KHAB	
CCCOc1ccc(Cl)cc1[C@H]1C(C(=O)OC)=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n21	100298678	GJJSAWVJGOVVBC-VZIOXZNFSA-N	543.041	3.868	0	40	KHAB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1	101387808	DYCBCGJEMXOJHO-PCEYSVKOSA-N	518.573	3.847	0	40	KHAB	
COc1ccc(CCNC(=O)CCn2c(SCC(=O)c3ccccc3)nc3cc4c(cc3c2=O)OCO4)cc1OC	102755431	ALNVDHIDTAZZIJ-UHFFFAOYSA-N	575.643	3.866	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@H]2CCCN2C(=O)c2cccs2)sc(C(=O)N(CC)CC)c1C	103093463	PDMVVYWDMUYXLC-MRXNPFEDSA-N	549.671	3.563	0	40	KHAB	
COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)OCC(=O)NCc3ccccc3)ccc2OC)cc1Cl	103133580	UHKYQCDOSVXLHF-UHFFFAOYSA-N	549.001	3.640	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccccc2C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	113935885	SCYRHVNQMCYFCE-UHFFFAOYSA-N	514.600	3.541	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c2ccc(F)cc2)cc1OC	215930449	BHSKZFRDZIDNDK-UHFFFAOYSA-N	615.665	3.576	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccc(Cl)cc2)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC	222779045	CRMMNGAAGUALOK-HSZRJFAPSA-N	660.189	3.533	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222925962	QPHFYXWPXCEAGL-HSZRJFAPSA-N	552.535	3.898	0	40	KHAB	
COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223167740	WEKVSNOBPRXEES-SSEXGKCCSA-N	595.737	3.946	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223245468	XJNALYVFLPYQHJ-MUUNZHRXSA-N	566.098	3.816	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	223376623	RJXTZEBPEGIECX-SANMLTNESA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223567970	BDXQFVDLUZZYTC-MRXNPFEDSA-N	534.000	3.987	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223689456	ULSHQDNQFFPYFE-XMMPIXPASA-N	501.693	3.834	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223748100	HQVTYZMSODGBKO-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	224097850	URFGEUFBEGHJBN-SFHVURJKSA-N	538.508	3.856	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224446370	STDDMLGMNZPNJY-NRFANRHFSA-N	517.692	3.774	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOCc3ccccc3)Oc3ccc(Cl)cc32)cc1	224512465	OEWGFSSFYHPKDS-DEOSSOPVSA-N	501.004	3.938	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCOCC2)cc1)c1cc(Cl)ccc1Cl	224563795	ROOZUXZXYCOLSL-UHFFFAOYSA-N	514.475	3.688	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)CC1	225037065	YEJGMNIJICEWGA-UHFFFAOYSA-N	512.444	3.917	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225267137	QJKQGAJBCXRYRA-NRFANRHFSA-N	589.471	3.530	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	225376156	KCFXZXQBQNWWJB-VXKWHMMOSA-N	547.718	3.972	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	225418868	MSMZHDSFPABYTC-SANMLTNESA-N	547.718	3.974	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	225531145	LELXGHISBLDNQE-MHZLTWQESA-N	521.683	3.710	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225587859	WWYMIJUBHALBMK-AREMUKBSSA-N	565.692	3.656	0	40	KHAB	
COc1cc(CN(C)C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc(OC)c1OC	225996878	XLVCBJIZHHXVSY-UHFFFAOYSA-N	512.628	3.604	0	40	KHAB	
CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	253534322	LKYNAQSYQLFTCM-ISHQYXMVSA-N	562.744	3.515	0	40	KHAB	biogenic,in-vitro
COc1ccc2nc3c(nc2c1)O[C@H]1C[C@H](C(=O)O)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@@H]1CCCCC3	256068343	IVROMYPOGKZNLP-XFNUAGFQSA-N	554.644	3.717	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260738365	AMTUNCHZRMFEKE-OAQYLSRUSA-N	515.676	3.636	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	260964193	LOWIEIDEIRNVMT-MBSDFSHPSA-N	615.534	3.788	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	260971107	MNNZCMPCHGIEJR-JTSKRJEESA-N	512.047	3.967	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	261016071	VFOOCVLPAROWSH-ROUUACIJSA-N	543.608	3.812	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1NC(=O)c1ccc(Cl)cc1Cl	408554660	DBXNDPSCQAFNDC-UHFFFAOYSA-N	530.411	3.703	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)cc1	408690006	SZEJHAJOCGBZAE-ZQMYSKGWSA-N	506.555	3.975	0	40	KHAB	
Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)CC1	408694181	DVLBDXHHXCTIMJ-UHFFFAOYSA-N	506.628	3.501	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1	408695722	XUDMALDXUQMSRK-UHFFFAOYSA-N	531.631	3.807	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408936970	GKTHTYCGLLFMEX-YOURIZNBSA-N	507.999	3.562	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)c1OC	409034419	HMSDBWZFLDAHJO-VOSMRYOYSA-N	557.466	3.968	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)c(OCC(=O)O)c(I)c3)c2=O)=N1	409040108	SHZKZZHOBKXJDF-PETIARSGSA-N	683.318	3.629	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(I)c(O)c(OC)c4)c(=O)n32)cc1	409043098	ZKCBPQKUZMBWCJ-FJWZAKCXSA-N	634.492	3.904	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1	409065376	RPNOLXKDNMXOTE-UHFFFAOYSA-N	528.074	3.931	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OC)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409099157	JVQNKKPDOYOBGJ-AQIZGWBQSA-N	556.084	3.783	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)ccc1OC	409100193	SXWNGHWSCWJCNC-OGRZUZBBSA-N	535.666	3.520	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409104261	CCQBZAAGUZPHDU-XOBACGFXSA-N	616.534	3.598	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc(I)cc1	409136693	UHZJHLRVPUBNCN-UHFFFAOYSA-N	536.391	3.830	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	409157120	UHQFOISZXLQQFL-KXAYOSJRSA-N	700.608	3.588	0	40	KHAB	
CCOc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCc4ccccc4)CC3=O)cc2)cc1	409165349	WWNZMIFEHNYANC-QFIPXVFZSA-N	501.583	3.815	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	409166235	CFKZAGSGUMNOTI-AURWXAICSA-N	704.201	3.844	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4F)CC3)cc2)cc1	409393007	UVQVMOYKIGHSEZ-UHFFFAOYSA-N	513.591	3.753	0	40	KHAB	
Cc1ccc(Cl)cc1S(=O)(=O)N(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1NCc1ccccc1	575425022	DJLKRSIIUQTUIL-DNQXCXABSA-N	519.088	3.795	0	40	KHAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)COc3ccc(Cl)cc3)CCO2)ccc1Cl	585283480	FMOATBJOXLCFTN-HHHXNRCGSA-N	550.483	3.521	0	40	KHAB	
CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cnc(C3CC3)nc2)CC(=O)N1	643555901	BHNDWNSZIHSDFN-NRFANRHFSA-N	528.053	3.583	0	40	KHAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](CC(C)C)COc3ccccc3C(=O)N2)cc1OC	643570728	PTYMNAVHEJAYNY-HQMADOEBSA-N	672.823	3.982	0	40	KHAB	
O=C(c1ccc(C(F)(F)F)cc1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643580686	LVDFCNLMEJFIOA-LOSJGSFVSA-N	563.617	3.664	0	40	KHAB	
COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccco3)C(=O)N12	2967574	PIDYCTJYDCZPPB-OAQYLSRUSA-N	531.594	3.715	0	40	KHAB	
COc1ccc(C(=O)OCc2c(C)noc2C)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1	3366868	HUHACZCLLFQKGV-UHFFFAOYSA-N	520.007	3.821	0	40	KHAB	
CCN(CC)C(=O)[C@@H]1CCCN(C(=O)Nc2ccc(NC(=O)N3CCC[C@@H](C(=O)N(CC)CC)C3)cc2)C1	6511107	GPFCZCVDCGSKEQ-FGZHOGPDSA-N	528.698	3.911	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)cc2)n1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1	6600119	BQYMSIUWNKHNAR-AREMUKBSSA-N	538.624	3.543	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)cc2)cc1	12480067	DQUMGEYUPVHEPG-YWEHKCAJSA-N	529.597	3.518	0	40	KHAB	
CN(c1ccc(OCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1)S(=O)(=O)c1cccs1	13096898	HIUQAKCSZCZOMC-UHFFFAOYSA-N	518.657	3.580	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1	14257376	KUIWDHMQWYCLSM-VOMPUTFMSA-N	501.377	3.700	0	40	KHAB	
COc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1	19940376	NPYKHVZJIITKFC-RUZDIDTESA-N	503.582	3.689	0	40	KHAB	
CCn1nc(C)c(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1C	35677798	KIEYXDKYCKUUOW-CVGPFBNFSA-N	503.653	3.769	0	40	KHAB	
CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1)c1nc2cc3c(cc2s1)OCO3	60210037	BVFLYALRYPSOGZ-RTBURBONSA-N	574.725	3.812	0	40	KHAB	
CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	100076432	YSYINGULRGFPKE-SVBPBHIXSA-N	557.647	3.838	0	40	KHAB	
Cc1ccsc1[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	100335944	WUFJPKWJTRFIEB-KBMIEXCESA-N	533.610	3.600	0	40	KHAB	
CC1(C)c2sc(=O)[nH]c2S[C@H]2[C@@H]3C[C@H]([C@H]4C(=O)N(CC(=O)Nc5cccc(C(F)(F)F)c5)C(=O)[C@H]34)[C@@H]21	101175243	PQHQDFWODJHZDU-HRTQJFGHSA-N	537.585	3.713	0	40	KHAB	
O=C(c1ccc2c(c1)OCCOCCOCCO2)c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2	101660597	HWDHRGPDSRGTTR-UHFFFAOYSA-N	610.656	3.984	0	40	KHAB	
COc1ccc(Cn2c(SCC(=O)NCCc3ccccc3)nc3ccc(N4CCOCC4)cc3c2=O)cc1	102755621	QOOVJHFDGXVRBW-UHFFFAOYSA-N	544.677	3.741	0	40	KHAB	
CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3I)cc2Cl)CC1	105316991	OFSLOKORPMITOB-UHFFFAOYSA-N	542.830	3.740	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	105500422	HRHJMWWJQHHZAS-KYRGTEIWSA-N	572.639	3.894	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	222464261	XUWABZHGIAYLNG-HSZRJFAPSA-N	567.708	3.988	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223224049	NLOLWRZPDINBPF-IBGZPJMESA-N	552.093	3.601	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(OC)ccc2OC)c2ccc(F)cc2)cc1	223503381	OZPMSNJYKXBEPE-KRWDZBQOSA-N	502.564	3.924	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	224111930	PEOPCGZMPOPVGU-SANMLTNESA-N	523.655	3.834	0	40	KHAB	
Cc1cccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)n2)c1	224337323	PEWSERZGJXJXEY-UHFFFAOYSA-N	504.981	3.623	0	40	KHAB	
Cc1cccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224510076	CEBRJJTUEXOZCO-QHCPKHFHSA-N	501.693	3.773	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224865397	PBXPEEMHIMSRHV-NRFANRHFSA-N	571.671	3.982	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)N[C@@H](CC(=O)O)c1ccc(SC)cc1	225230646	ZJZSHDHZQGTZDV-SFHVURJKSA-N	509.675	3.704	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225484439	BMSNYGDODAGJNX-SFHVURJKSA-N	622.513	3.964	0	40	KHAB	
COc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c([S@@](=O)CC(=O)N3CCC(C)CC3)o2)cc1	226851226	FMOHRSUVSYPPRN-XIFFEERXSA-N	502.614	3.549	0	40	KHAB	
COc1cc(C=c2sc3nc(-c4cccc(Cl)c4)nn3c2=O)cc(Br)c1OC(C)=O	254797724	MSYBXWROSSNYAP-UHFFFAOYSA-N	506.765	3.716	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCO2	260914781	FYFPQOJTPFEGHI-GOSISDBHSA-N	582.517	3.523	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260939402	NVNDPKDRMGEWJP-LJQANCHMSA-N	552.535	3.967	0	40	KHAB	
COc1c(I)cc(/C=C(\Sc2nnc(C)o2)C(=O)O)cc1I	408633138	WHVWXAYIZWEWER-YHYXMXQVSA-N	544.108	3.814	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1	408687982	VVOQQEUIDLRAOB-CWGXUGAXSA-N	518.566	3.975	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)c(C)c1	408703762	GVOAUGBHYCLVFU-IBGZPJMESA-N	559.666	3.669	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408835681	ZAZRJPWGWQVBBP-NKYAOSOXSA-N	557.672	3.933	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c2=O)=N1	408839634	BLQMPHZBFWOQDG-AOLPSBPOSA-N	692.528	3.664	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409111626	DCTFWJJGUYSIOP-LCPUNJGISA-N	633.318	3.654	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1	409165844	APVPVMNMZKJODI-OINPTKSXSA-N	632.186	3.571	0	40	KHAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3C)n2C)cc1	409363343	WFJNILHVFVLMHE-UHFFFAOYSA-N	518.437	3.864	0	40	KHAB	
Cc1nc(CCC(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cc(C2CCN(S(C)(=O)=O)CC2)n1	643559619	SWSXCOPVBWXXFX-UHFFFAOYSA-N	625.836	3.777	0	40	KHAB	
CC(C)NC(=O)CN1CCCCCCOc2ccccc2N(CC(=O)NC(C)C)c2cncc(c2)C1=O	643585036	NSBZRFBTAMBZFY-UHFFFAOYSA-N	509.651	3.664	0	40	KHAB	
Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)cs1	3417582	IEIKXGUWBAGCBC-KDURUIRLSA-N	543.667	3.788	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)N(C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)c2ccncc2)cc1	5946961	OSXDLIACSACQRR-UHFFFAOYSA-N	572.709	3.630	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1	6973720	ILVNCALUZQGEIJ-JOCHJYFZSA-N	525.606	3.809	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	8430084	BUFTVOUMQUPOCR-SFHVURJKSA-N	514.600	3.794	0	40	KHAB	
COc1ccccc1CNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)NCCc3ccc(OC)c(OC)c3)N2C1=O	8608244	XOKZIAZXJFEDDZ-RUZDIDTESA-N	629.739	3.860	0	40	KHAB	
Cc1cc(C)c(N(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)c(C)c1	8686699	TVRUCSBKQXVNJJ-GIGWZHCTSA-N	593.677	3.965	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CC3(C)CN(S(=O)(=O)c4ccc(C)cc4)CC(c4ccccc4)(C2)C3=O)cc1	8768062	WGXZCGJPBRVUQJ-UHFFFAOYSA-N	538.691	3.526	0	40	KHAB	
COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)c(F)c1F	8896986	IVFZNPXLHGZHSX-UHFFFAOYSA-N	512.529	3.683	0	40	KHAB	
O=C(COc1ccc(Cl)cc1)NCCn1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21	9016440	ZICFCTUJQOCEBZ-UHFFFAOYSA-N	505.884	3.509	0	40	KHAB	
O=C(COc1ccc(Cl)cc1Cl)NCCn1ncc2c(=O)n(Cc3ccc(Cl)cc3)cnc21	9823488	HNZOKZNLCAXMGU-UHFFFAOYSA-N	506.777	3.797	0	40	KHAB	
Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccc(O)cc2)cc1	12477594	JPWLEXHNIYNIMB-DEOSSOPVSA-N	502.575	3.945	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccc(F)cc2)cc1	14154231	XZXVIWVCPFLAEA-UHFFFAOYSA-N	501.555	3.518	0	40	KHAB	
O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1Cc1ccccc1	15969697	JWTWGSQETICJPA-IDCDSMMUSA-N	510.981	3.985	0	40	KHAB	biogenic
CCOC(=O)c1c(NC(=O)c2ccccc2F)n(CCCN2CCOCC2)c2nc3ccccc3nc12	25326644	QTEAXNSNNSQEPH-UHFFFAOYSA-N	505.550	3.875	0	40	KHAB	
COc1ccc([C@@H](CNC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(Cl)cc2)N(C)C)cc1	32960891	TXFKAESMJAXIHW-CLJLJLNGSA-N	528.074	3.883	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1	35807468	AQAXVSXRTIGQKY-GURVGDRESA-N	520.589	3.961	0	40	KHAB	biogenic
CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	57641295	AHNCOFSNSAUGHW-UGKGYDQZSA-N	522.631	3.680	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccc(Cl)cc2)cc1OC	60060447	WQHJYYAEZYSXKS-UHFFFAOYSA-N	618.093	3.782	0	40	KHAB	
C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C)c1ccccc1	70687199	CTLFASWHBWETEJ-MCEYFSPLSA-N	550.700	3.743	0	40	KHAB	biogenic
CN1CCN(C(=O)C[C@@H](c2ccc3c(c2)OCO3)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1	97972055	OFLKMXGDNUJBEQ-FQEVSTJZSA-N	528.561	3.896	0	40	KHAB	biogenic
COC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCCc1ccc(OC)c(OC)c1	101311259	DBKIWBGBBGTFMO-UHFFFAOYSA-N	604.685	3.680	0	40	KHAB	
Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@H]1[C@@]1(C3)C(=O)NC(=O)N(Cc2ccccc2Cl)C1=O	101673152	WHBBKNRUIOKGMO-JHOBJCJYSA-N	554.006	3.581	0	40	KHAB	
NC1=C(S(=O)(=O)c2ccccc2)[C@H](c2ccccc2)C(S(=O)(=O)c2ccccc2)=c2s/c(=C/c3ccccc3)c(=O)n21	102649924	NHCWQCRPPVUVER-SJALUMQSSA-N	612.754	3.677	0	40	KHAB	
CCOc1ccc(N2C(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)=NN/C2=C2\C=Nc3ccccc32)cc1	103080759	RTCWKOJWKYIWIX-LVWGJNHUSA-N	548.650	3.870	0	40	KHAB	
CCCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)OCC)C2=O)cc1OC	106744255	VCAASWZHKMBEEK-ZROIWOOFSA-N	505.330	3.688	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222620810	BIRUYYWFRNNASV-AREMUKBSSA-N	600.535	3.804	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	222677339	HICBKTFAULALOZ-SFHVURJKSA-N	572.636	3.565	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccc(C)cc1	222835817	HZSLRIYXLLAVAI-QFIPXVFZSA-N	537.682	3.925	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222966725	JYHRKRNJOKWUPP-HNNXBMFYSA-N	558.484	3.820	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223310895	BRPGNELWTPMXIY-IBGZPJMESA-N	522.401	3.591	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223365372	CMUUKNUEQWVLKS-YTQUADARSA-N	508.446	3.968	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223480743	KVYJVUVUISYFCZ-MHZLTWQESA-N	597.734	3.894	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223644069	GVSGWZHEPIXXQN-DEOSSOPVSA-N	517.692	3.800	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223673670	BHEILOMADXLLAC-HSZRJFAPSA-N	517.692	3.802	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223871768	XKOVFUNLEBUULJ-GOSISDBHSA-N	542.073	3.977	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224038168	DZSWJBXSWUGTQP-NRFANRHFSA-N	515.676	3.718	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224063718	ZRBBHDNBVWPVOR-INIZCTEOSA-N	542.471	3.686	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224316758	VCZHOJOLFYGZDZ-HHHXNRCGSA-N	572.678	3.744	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	224698500	WRHVHFYARXHYDX-FQEVSTJZSA-N	533.666	3.857	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224824457	MPDUTFZDBCEBFO-MRXNPFEDSA-N	544.899	3.812	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224889187	RQQWGDCAQPCFBB-QHCPKHFHSA-N	568.534	3.803	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225033192	RMPUZBZVDPFASG-ZWKOTPCHSA-N	512.047	3.886	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	225518238	DIIOQXLRUFPIJX-MHZLTWQESA-N	521.683	3.927	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	225702825	ZYTQLSZERZVNEU-SFHVURJKSA-N	566.518	3.607	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225757476	AIPHCBFSMSDFSP-WZONZLPQSA-N	568.534	3.946	0	40	KHAB	
Fc1ccc(CCCNC(=S)Nc2nc(N3CCOCC3)cc(N3CCc4ccccc4C3)n2)cc1	225968173	VMYDXPCCWLSWID-UHFFFAOYSA-N	506.651	3.934	0	40	KHAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCSc1nc(-c2ccccc2)n[nH]1	226007675	YRMGQNOSLYEBSQ-UHFFFAOYSA-N	525.631	3.710	0	40	KHAB	
CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	253612474	QZJJDOYZVRUEDY-ZPPCMGRBSA-N	560.728	3.723	0	40	KHAB	biogenic
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	260923704	UJVFPTLPSCJBTM-FCHUYYIVSA-N	517.692	3.964	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260952205	JYUXHLIYESWUKC-GMAHTHKFSA-N	517.692	3.800	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260985838	MIQJFCXKJOVAJL-GOSISDBHSA-N	566.518	3.700	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	408619127	MHCDXHPWQPQQSR-HSZRJFAPSA-N	555.628	3.967	0	40	KHAB	
Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O	408689957	ZXNZIAJIVOQAAJ-MELFWRNSSA-N	525.827	3.948	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)CC1	408771986	JKBVSWZSVCMRHT-UHFFFAOYSA-N	507.656	3.586	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408831044	UVVZGXQJWDJXCK-JJYYRRLASA-N	565.406	3.708	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409082025	QVYSZSGWHCOFSY-SEXPAEGTSA-N	587.492	3.977	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cn(CC(=O)N5CCOCC5)c5ccccc45)c(=O)n32)c1	409156933	OPTMARITNSSSAM-UFKHLRDRSA-N	647.757	3.696	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409171759	ACHKDLDZBRFCSZ-UHFFFAOYSA-N	546.667	3.825	0	40	KHAB	
COc1cccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1OCc1cccc(C(=O)O)c1	409216259	GROLIABHKDFZMD-FYJGNVAPSA-N	519.485	3.643	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccc(Cl)c2)cc1	409260928	YPDBWQOXEQWVNT-UHFFFAOYSA-N	564.085	3.967	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C3\C(=O)N(CC(=O)OCC)c4ccccc43)c2=O)=N1	409389627	QVAPBAGURLVOAL-FXEAUDGPSA-N	668.566	3.630	0	40	KHAB	
O=S1(=O)C[C@@H](NCc2ccccc2)[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)C1	575424673	VHIGDFRQSJWSDN-RPWUZVMVSA-N	549.512	3.595	0	40	KHAB	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1	575426135	NCZHNOKPJDCOTQ-ROJLCIKYSA-N	670.831	3.951	0	40	KHAB	
COc1ccccc1OCCN(C)C(=O)[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc2ccccc2C(=O)N1	643578819	HYYQPCKIIPCGLT-IEUSDUHPSA-N	624.779	3.518	0	40	KHAB	
COc1cc([C@@H](CC(=O)NCc2cc(=O)n(C)c(=O)n2C)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC	1547138801	SCLACSVARYFBNG-HFZDXXHNSA-N	707.777	3.841	0	40	KHAB	biogenic
CC(=O)Nc1ccc2nc(NC(=O)CN3CC[C@H]4NC(=O)[C@@H](Cc5ccccc5)NC(=O)C5(CC=CC[C@H]4C3)CCOCC5)sc2c1	2037879301	LYCVLXPMNMMTLI-BOSLPAGOSA-N	658.825	3.874	0	40	KHAB	
CCn1c(SCc2nc3c4c(C)c(C(=O)OC)sc4ncn3n2)nnc1-c1cc(C(F)(F)F)n(C)n1	2800186	VOAPINNFAMGLHQ-UHFFFAOYSA-N	537.553	3.757	0	40	KHAB	
COc1ccc(N(C(=O)c2ccccc2F)[C@H]2CS(=O)(=O)C[C@H]2OC(=O)c2ccccc2F)cc1	4422746	JUACYRQXPAQUPI-XZOQPEGZSA-N	501.507	3.643	0	40	KHAB	
OC[C@@H]1O[C@@H]2O[C@@](c3ccccc3)(c3ccc(OCc4ccccc4)nc3OCc3ccccc3)O[C@@H]2[C@@H]1O	4826276	XSNLWGCWIZAZCT-BSLQLIBWSA-N	527.573	3.934	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(=O)c4ccco4)c3)c(=O)n2[C@H]1c1ccccc1	8401254	LVXSFNIBXHPJSK-KZVLXBEFSA-N	514.559	3.611	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2)n1C	8438178	SMWJNHRLPVVRMJ-CQSZACIVSA-N	535.411	3.950	0	40	KHAB	
Cc1c(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C	8722483	SRUPVOQSUZZPMH-UHFFFAOYSA-N	516.929	3.561	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1	12711431	NYZWZLSFHZMQLW-QFIPXVFZSA-N	509.632	3.692	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC(C)(C)CC)c1cccc(OC)c1OC	13024021	QKFGRVKBPBFIKA-VWLOTQADSA-N	525.650	3.750	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCC(C)C)c1ccncc1	13031013	OIQQQWSDYQNSST-HHHXNRCGSA-N	500.603	3.767	0	40	KHAB	
COc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc3sc4c(c3c2=O)CCC4)cc1	14360621	DNBDUAUUXCXCHS-UHFFFAOYSA-N	506.609	3.774	0	40	KHAB	
CC[C@H]1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	44901619	WODDVLUPYJVPTE-QFIPXVFZSA-N	514.530	3.762	0	40	KHAB	
Cc1cccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2F)c1C	59671424	HMTIBKPKSKTWAD-PKOBYXMFSA-N	526.453	3.919	0	40	KHAB	
COc1cc([C@@H](CC(=O)N2CCN(C)CC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc2c1OCO2	97971881	KSFLTEQSOXQOMK-HXUWFJFHSA-N	558.587	3.905	0	40	KHAB	biogenic
COC[C@H](C)NC(=O)Cn1cc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)cn1	98042708	CBOKFEUGJAGTLX-IAOVAPTHSA-N	539.946	3.797	0	40	KHAB	
CSc1ccc(S(=O)(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccc(C)cc2)cc1	100075130	UELMTHDEBYJFCS-UHFFFAOYSA-N	573.762	3.754	0	40	KHAB	
O=C(CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1)NCc1ccc2c(c1)OCO2	100378416	LIEVQAUVTFQYAV-UHFFFAOYSA-N	524.580	3.675	0	40	KHAB	
Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100922598	OTAYLNSGWFNFGL-ARRNJUNOSA-N	512.653	3.863	0	40	KHAB	
COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(c6ccccc6)C(=O)[C@H]45)[C@H]23)ccc1O	100922767	QOWZOEVOOCSEAK-JQGLSEFUSA-N	506.605	3.829	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)c2ccccc2S[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1	100991925	XMTWFOIVONSRTR-HXUWFJFHSA-N	516.000	3.664	0	40	KHAB	
COC(=O)[C@@H]1[C@@]2(C)N=c3s/c(=C\c4ccc(-c5ccc(Br)cc5)o4)c(=O)n3[C@@H]3c4ccccc4O[C@@]312	102437640	TYTPXBPIOZVXAW-JVYDYLRVSA-N	563.429	3.676	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(Cl)c2)cc1	140375312	HSJVPLDDEKVBJP-UHFFFAOYSA-N	548.086	3.904	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223078990	SSLZISOUVYNJRQ-FQEVSTJZSA-N	534.000	3.987	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	224032306	VPWMACYQRFVEJK-QFIPXVFZSA-N	553.681	3.594	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224205288	CXPGXVACJKQFQX-JOCHJYFZSA-N	538.508	3.775	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224442772	VLQMRJPZWCUBDK-VWLOTQADSA-N	583.682	3.875	0	40	KHAB	
Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCc1ccccc1CN1CCCC1)O2	224789003	IQJYBNNPFBCEOB-MHZLTWQESA-N	505.640	3.864	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC)c2ccc(C)cc2)cc1	225425418	OBHREJQPOXTJIF-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225579782	NJJMSCGINNHRCL-OFNKIYASSA-N	513.660	3.642	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	225582534	UJQWOKHXOFNWGL-OAHLLOKOSA-N	518.438	3.840	0	40	KHAB	
CCOc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1	256055933	ZPTVYLVANFHVHB-HMAPJEAMSA-N	533.997	3.830	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1	260746104	QBOLUBLQVCWMGS-HOFKKMOUSA-N	533.650	3.506	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260877984	HQCPDNBTXWNLIZ-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
CCc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(OC)cc4)cc3)C2)cc1	408580810	RMSMAUYFFAIBRK-JOCHJYFZSA-N	501.583	3.944	0	40	KHAB	
Cc1c(NC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@@H]3C2=O)c(=O)n(-c2ccccc2)n1C	408674139	XQYSBEVKJOGABU-JIZDWANESA-N	597.469	3.822	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)cc2)cc1	408680528	MZORYQQJLBRJRM-SFHVURJKSA-N	549.696	3.987	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1OC	408701116	RSMWOKLOGDIMKY-UHFFFAOYSA-N	567.664	3.722	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC)cc3Br)c(=O)n2[C@H]1c1cc(OC)ccc1OC	408727899	YCIKCQZOYQMNLE-WLPTYJMBSA-N	617.518	3.985	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1Cl	408925859	RFGUTXHEWQMQJF-UHFFFAOYSA-N	526.011	3.993	0	40	KHAB	
CCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cc(Br)cc3C)cc2)C1	409124787	KOLPWTPZIVNHGM-QGZVFWFLSA-N	502.409	3.963	0	40	KHAB	
Cc1nc(C)n(CCC(=O)N2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N(C)Cc3ccccc3)C2)n1	585285769	MNSGBPOZCHLEAX-NDEPHWFRSA-N	540.064	3.664	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(O)cc3)n2)o1	903866	UMWJVYNNTZLVOW-RBJSKKJNSA-N	567.606	3.565	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H](c1ccccn1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	922665	SHOMHBKERQEYCO-MUUNZHRXSA-N	520.549	3.646	0	40	KHAB	
C[C@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)c2C(N)=O)C1	4177352	LWBMYCHVRUDESO-INIZCTEOSA-N	509.653	3.971	0	40	KHAB	
CCOC(=O)c1c[n+]([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)ccc1N	4896400	DVKZLWGNHHSICM-KJHMZRPRSA-O	611.627	3.939	0	40	KHAB	
CNC(=O)c1ccc[n+]([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1	4897178	NDNGAXFXXZXRSA-UIRWWBRLSA-O	581.601	3.539	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2Cc2ccco2)cc1	6073792	QVFSCDMCVOTECB-UHFFFAOYSA-N	540.627	3.647	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2c[nH]c3ccccc23)cc1	6074776	SJUMFBRRCQSVEY-NRFANRHFSA-N	520.615	3.617	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cccc(Cl)c4)CC3)cc2c1	6135344	HFLGUSYMWRDCLK-JYFHCDHNSA-N	534.064	3.821	0	40	KHAB	
COc1ccc(NC(=O)[C@H](c2csnn2)N(Cc2ccccc2)C(=O)CN2C(=O)c3ccccc3C2=O)cc1	8748550	IPXPDJSSBDJSFY-VWLOTQADSA-N	541.589	3.552	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	12490063	KZECMKORJINHGG-RCZVLFRGSA-N	507.612	3.556	0	40	KHAB	
CC[C@H](c1nnnn1CCOC)N(CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O	13063997	ZNAWYGZCPCFQLV-XMMPIXPASA-N	520.634	3.683	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2ccc(C)c(C)c2)cc1	16309923	YVHHAAUXVDSUSC-UHFFFAOYSA-N	521.639	3.918	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=C(C)N=c3s/c(=C\c4ccccc4Cl)c(=O)n32)cc1OCC	16692952	GFWCCIFUYAYTBR-CVGPFBNFSA-N	513.015	3.859	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)cc1	16789205	YPGDXJHZXOAGAS-UHFFFAOYSA-N	503.993	3.618	0	40	KHAB	
CCOC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	20456136	XZUMFEMVUQZODQ-UHFFFAOYSA-N	509.422	3.806	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(OC)cc2)cc1Cl	22269388	KUTRPPDTWZTZDO-QHCPKHFHSA-N	503.020	3.953	0	40	KHAB	
Cc1nc2sc([C@@H](c3cccc(Br)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1	22627350	WCBKGCPESAKAGD-QGZVFWFLSA-N	502.394	3.708	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(CN4CCOCC4)c3)cc2)c(OC)c1	30867482	AKLGDOCNGLLFOI-UHFFFAOYSA-N	511.600	3.589	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2)cc1Cl	59838836	MCWSCXOZPOEAJN-NRFANRHFSA-N	584.160	3.630	0	40	KHAB	
CC(=O)N[C@H]1[C@H](Sc2nc3ccccc3n2CCCOc2ccccc2Cl)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	79231931	WBAYQUFJSAUADP-JPHCZMGXSA-N	648.134	3.907	0	40	KHAB	biogenic
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccccc1C(=O)Nc1ccccc1	97980041	VNXQARSFJPCPDR-TZZQJPOUSA-N	557.028	3.652	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	100335715	OISLAWZMTPLIJP-MUAVYFROSA-N	559.623	3.527	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2cccc(C)c2)cc1OC	100414337	MUABMCZHXWGGHA-WXVAWEFUSA-N	551.665	3.873	0	40	KHAB	
CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)c1	100683710	XYFWWCXRYWCPOR-QFDNUGPTSA-N	564.660	3.527	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1	101503042	VKCGAKGSUZPTSS-DNHJLFCISA-N	554.006	3.947	0	40	KHAB	
Cc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)Nc3ccc(Br)cc3)CC2)c1C	102921248	FEOTXGVSYVBFAK-UHFFFAOYSA-N	532.464	3.563	0	40	KHAB	
C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2	103139050	BUCDEMOGNHAXSL-OAQYLSRUSA-N	621.741	3.905	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	215929876	ZTHBNMYOQTUAFJ-QGZVFWFLSA-N	590.551	3.967	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)c(C(F)(F)F)c3)S(C)(=O)=O)cc2)n1	216477452	RJZWHTACZGFBCL-UHFFFAOYSA-N	592.021	3.971	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	222539796	BORFFABZNOBPAC-LJQANCHMSA-N	500.020	3.699	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222956127	OGYUFOSZEDOYJK-CQSZACIVSA-N	537.963	3.817	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223494928	HXJVBZDHXXQLIY-MHZLTWQESA-N	597.709	3.919	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223753430	JZCMITXVHLCMNN-AREMUKBSSA-N	649.551	3.842	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223894482	ZGCNXRYYZIDNFX-INIZCTEOSA-N	530.474	3.630	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O	224035474	HKFXCUAFDVLWEK-IBGZPJMESA-N	509.628	3.691	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)Oc3ccc(C(C)(C)C)cc32)cc1	224246510	OKNLAHYVHZWRBR-NDEPHWFRSA-N	615.774	3.694	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224567358	GZNBZMLOCWTTPA-VWLOTQADSA-N	501.693	3.957	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224628497	GQIHCIYYVXJXRG-AREMUKBSSA-N	542.746	3.825	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224896141	TYLPAFYWXBFZMO-HSZRJFAPSA-N	542.073	3.833	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccc(OC)cc4)c4ccc(C)cc4O3)ccc21	225110321	DFUJLQITTGYXEI-HSZRJFAPSA-N	539.635	3.995	0	40	KHAB	
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)cc1NS(C)(=O)=O	225476794	BSQPKJFZJUBOPG-NTUVXCKYSA-N	527.672	3.619	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225581675	DSXCXSGLXREGBU-RUZDIDTESA-N	572.525	3.910	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225641601	WEBMPADVBGIMQJ-INIZCTEOSA-N	542.485	3.904	0	40	KHAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1	226034253	NPUWQZSFLGBUKG-UHFFFAOYSA-N	614.971	3.697	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1C	260731368	DXORMKYXALCYDK-QCDSWUKFSA-N	591.730	3.948	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	260911556	FTUDATXBUMNEMM-GCJKJVERSA-N	524.083	3.837	0	40	KHAB	
CCc1ccccc1N(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)S(=O)(=O)c1ccc(C)cc1	408562668	FAFISBYSLBMHEL-UHFFFAOYSA-N	524.595	3.965	0	40	KHAB	
Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)N1CCN(C/C=C/c2ccccc2)CC1	408586946	AHSFRZBBPHZRPU-DHZHZOJOSA-N	511.688	3.842	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1cccc(C(F)(F)F)c1	408654144	JTNOZFPSPGXTOO-GFCCVEGCSA-N	518.275	3.687	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O)Nc1ccccc1C(=O)O	408673450	SFSSROYFZBGLSS-KWMZMRFFSA-N	531.362	3.722	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1Br	408690570	VYHFVWAETCWOOZ-HNBCFHINSA-N	537.410	3.658	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1	408693954	CVMKLCFYGVIKKY-UHFFFAOYSA-N	531.631	3.807	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408836676	UFSGXWSRZCZOAM-CMYPOMNDSA-N	561.443	3.877	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408988784	RPIMELDZTNXVDV-CBYYHRJHSA-N	615.502	3.893	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3Br)c(=O)n2[C@@H]1c1ccccc1OC(C)C	409015280	OLSUGKTUNVLSRU-JAYSWQADSA-N	631.545	3.992	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409047839	NKBILSPNFPOGGR-WCDDXEHASA-N	629.529	3.820	0	40	KHAB	
CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c2cc(Br)ccc21	409144229	JKWQAQKMSGSQLG-MYXKAAJQSA-N	626.529	3.703	0	40	KHAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccc(F)cc2F)CC(=O)N1	643559112	MHWNFXVYJQCAES-NRFANRHFSA-N	507.965	3.804	0	40	KHAB	
Cc1nc(Nc2ncc(C(=O)NC3CCN(C)CC3)s2)cc(C2CCN(C(=O)OC(C)(C)C)CC2)n1	2037836197	RRLSISZEJKJQKS-UHFFFAOYSA-N	515.684	3.924	0	40	KHAB	
COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1	918271	YHABVAUEWGYOOK-UHFFFAOYSA-N	522.579	3.723	0	40	KHAB	
COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1	6198740	UDEDPUSMWKCCKI-UHFFFAOYSA-N	524.526	3.574	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N	6462071	PQYWFCCYERVDBY-OAQYLSRUSA-N	509.632	3.521	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c1	12541150	ZYBTYRDTEXNYES-OAQYLSRUSA-N	507.612	3.898	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1	12570295	RYZKMZABKSEBHV-UHFFFAOYSA-N	523.007	3.877	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)c1	13464734	WACPMRJGFHMRHO-RBJSKKJNSA-N	529.597	3.518	0	40	KHAB	
COc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4cc(C)ccc4C)CC3)c(=O)[nH]c2c1	19973296	WYUMDTQKMAZZCB-VWLOTQADSA-N	501.635	3.807	0	40	KHAB	
CCOc1ccc(NC(=O)C[C@@H]2N=C(N3CCN(C(c4ccccc4)c4ccccc4)CC3)NC2=O)cc1	20176773	VGIQJSZXADKLQP-SANMLTNESA-N	511.626	3.676	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1	20494803	CPTARMPDBAXIHR-SFHVURJKSA-N	514.600	3.794	0	40	KHAB	
CC(C)CN(C(=O)COC(=O)CCSc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	73330201	LWMUFKCEEBUOHU-UHFFFAOYSA-N	545.061	3.535	0	40	KHAB	
COc1ccc(-c2cc(NC(=O)c3cc(-c4ccccc4)on3)n([C@H]3CCS(=O)(=O)C3)n2)cc1OC	80345604	AAPMFZIIWZRKDU-SFHVURJKSA-N	508.556	3.834	0	40	KHAB	
COC(=O)COc1c(Cl)cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(=O)OC)cc1Cl	98046132	PWBPKSGUCFTBSF-LJQANCHMSA-N	522.341	3.598	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1F	100337645	PCOLMVXPFGWUEA-KMRXNPHXSA-N	531.588	3.644	0	40	KHAB	
CC(=O)c1ccc(N2CCN(C(=O)CCc3nnc4n(Cc5ccccc5)c(=O)c5ccccc5n34)CC2)cc1	101036546	OYOCVUDYKMSUET-UHFFFAOYSA-N	534.620	3.577	0	40	KHAB	
O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1	101312632	GTHSUEMIAWOLAO-ZUVQJFRASA-N	525.458	3.718	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N23)cc1	101589634	INPYUMODYYMMGD-HPQIJTKRSA-N	506.558	3.923	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(Cl)cc5)sc4n3)CC2)c(C)c1	102350131	DDKFESDACSCTPR-UHFFFAOYSA-N	530.075	3.595	0	40	KHAB	
COc1c(N2CCN(C(=S)N[C@@H]3C[C@H]4CC[C@H]3C4)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	102762350	MYZZWCWRCHQXRN-VCAMNPENSA-N	528.650	3.756	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1	102994431	SKRYWIJVJDAEEM-UHFFFAOYSA-N	594.111	3.742	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	222371203	LUWZHJGDWYNNBP-NRFANRHFSA-N	509.628	3.717	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222534862	MYLMFAQHAOIADI-HHHXNRCGSA-N	555.672	3.767	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)Oc3cc(C)ccc32)cc1	222715293	BDWDYTGKQFIFGE-QYBDOPJKSA-N	524.595	3.609	0	40	KHAB	
S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Br)cc2)N1CCN1CCOCC1	223152444	JLDJHGVSNTXQJR-XZOQPEGZSA-N	512.477	3.940	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)s1	223417987	NCJNLRURPJWZKS-UHFFFAOYSA-N	520.658	3.639	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223646793	RPWFVMDPLWYSPS-QFIPXVFZSA-N	533.691	3.500	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223936670	RSBHVPXRTYYQTI-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224254415	RWDKVBJPOTYAEI-IBGZPJMESA-N	508.084	3.858	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224779119	UAMOXZSYFDRYLD-LJQANCHMSA-N	553.100	3.958	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224979186	JAOHUNHHRNHUHA-VWLOTQADSA-N	551.640	3.525	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225248578	IHXBLYDIYTYOQG-NRFANRHFSA-N	520.051	3.598	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225359952	ROEGQKJAWRNJDN-RTBURBONSA-N	524.083	3.755	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225414396	KWUYORADMWOKOT-WOJBJXKFSA-N	521.655	3.713	0	40	KHAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]12	245229090	MYARFUYQQBTIGY-IRPDIANVSA-N	528.652	3.563	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260820209	WCZWSNUZJIOAMG-LJQANCHMSA-N	536.094	3.899	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](CC)C(=O)NC)S(C)(=O)=O	260860639	OTYPCVSMMOPYKA-HXUWFJFHSA-N	514.475	3.875	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)N1CCN(C/C=C/c2ccccc2)CC1	408592183	KKUOJTXEGILUAT-RMKNXTFCSA-N	517.651	3.674	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1	408702144	KACAGAPMIFLLGE-UHFFFAOYSA-N	543.667	3.686	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409153636	IJSYDJCJMWLLQK-OKHDLRRMSA-N	667.740	3.674	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc(I)c1OC	409207085	OONRMABRHDBRHR-DEDYPNTBSA-N	609.442	3.820	0	40	KHAB	
CC(=O)NC1CCN(C(=O)C[C@]2(COc3cc(C)c(Cl)c(C)c3)CN(CCC(C)C)CCO2)CC1	585283914	ISCSCKXZKNKTRH-HHHXNRCGSA-N	508.103	3.970	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@H]1c1ccc(OC)cc1	2106167	LDGCVWUULGWOLA-SJJVXOANSA-N	528.634	3.609	0	40	KHAB	
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1	3315215	KZGDNTNCARUBRM-NPMXOYFQSA-N	553.420	3.995	0	40	KHAB	
Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3C(F)(F)F)n2Cc2ccc(Cl)cc2)n(C)c1=O	6444943	UVBJJAKWBJPLOK-UHFFFAOYSA-N	537.951	3.885	0	40	KHAB	
CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12	12569698	IJCVKOKQSFUQHB-HSZRJFAPSA-N	511.607	3.501	0	40	KHAB	
CCc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	13689537	FLYOQESTXSGKNW-KUXNCQQFSA-N	504.590	3.939	0	40	KHAB	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	15959557	UTUGTZSBUFKCBH-IDCDSMMUSA-N	515.997	3.560	0	40	KHAB	biogenic
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN3c4ccc(F)cc4-c4ccccc4S3(=O)=O)cc2)n1	60042961	XDYKKMKJOSEFFK-UHFFFAOYSA-N	567.624	3.848	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3cc(NS(C)(=O)=O)ccc3Cl)cc2)c1	60060634	KBDKTGJOANCEKV-UHFFFAOYSA-N	540.019	3.782	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC3CCCC3)c3cccs3)n2)o1	100276685	XLQHJKZQJFSMFL-VWLOTQADSA-N	548.625	3.861	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1	100284068	SMQGSLWZCWQKEE-XMMPIXPASA-N	529.622	3.846	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1	100772551	LJFXMYJWGWDOHP-QHGDMDKLSA-N	503.640	3.791	0	40	KHAB	
CC1(C)[C@@H](OC[C@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)[C@]2(C)CC[C@@H]1C2	100831830	CMNNHTKQYWQTPY-AAZDIMRASA-N	519.686	3.646	0	40	KHAB	
O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)CC1)c1ccc(Br)cc1	101222312	NFLDAJHSKHCKHK-NUZAXYEPSA-N	512.400	3.787	0	40	KHAB	
CCOC(=O)C1=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OC)=C1N	101670968	PPNAOLSMVGLAHR-JCXLJCJISA-N	546.689	3.688	0	40	KHAB	
O=C1[C@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2	103537824	IWQPULVMROQYLD-XPVYSAHSSA-N	554.990	3.713	0	40	KHAB	
O=C(CN(C(=O)CCC(=O)N(CC(=O)NCc1ccccc1)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2)NCc1ccccc1	150386984	RULGUVDPMVCDMX-UHFFFAOYSA-N	650.688	3.923	0	40	KHAB	
O=C(Nc1ccccc1C(=O)N1CCCC1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	216128133	MLSOYGYGHMVEPV-UHFFFAOYSA-N	534.476	3.866	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	222456336	ZADGTUYOTKRNTN-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222757550	TZUXNYNPYKYNBQ-GFCCVEGCSA-N	524.829	3.715	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222782382	GMWDYVKCLZPYTC-MUUNZHRXSA-N	586.705	3.990	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	222839285	WVSDIZWDAQVKIJ-DEOSSOPVSA-N	517.692	3.917	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223753483	JZCMITXVHLCMNN-SANMLTNESA-N	649.551	3.842	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)s1	223996234	RCRPGZSJTZAEOP-UHFFFAOYSA-N	520.658	3.562	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224649199	KMUXRKRFMGDOEZ-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224925324	QYZWHRMNLLKQCR-HSZRJFAPSA-N	615.534	3.645	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	225383015	YJECWLXDIVTQTC-GOSISDBHSA-N	518.010	3.838	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1Cl	226067646	GWYLFELOJWFJMM-MHZLTWQESA-N	586.110	3.902	0	40	KHAB	
CC(C)Cc1cc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)on1	257293646	QQNXPIQNRWPSCK-CVDCTZTESA-N	503.043	3.600	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O	260727202	ISBONVUOVXPJCD-HSZRJFAPSA-N	517.692	3.964	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	260762268	PAESZQNHZUACBL-AREMUKBSSA-N	537.682	3.546	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	260958191	KUYOXMDJNMKUKC-MBSDFSHPSA-N	568.534	3.946	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)CC1	408527452	DMORZUPEYWLRAE-UHFFFAOYSA-N	521.639	3.564	0	40	KHAB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)Nn1c(C(=O)Nc2ccc(F)cc2)cc2cc(Br)ccc21	408582260	WECJKRSTRSQWJQ-UHFFFAOYSA-N	553.344	3.910	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc(C)c1Br	408683978	NWWHCQNZFYIFDX-BEWDEPOQSA-N	505.409	3.603	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4)c(=O)n32)c(OC)c1	408978186	KZTPMNHDVJUHPN-SJJVXOANSA-N	511.603	3.891	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@H]1c1cccc(OC)c1	408991499	XUOLJOKECYDKPZ-SKTWIKFTSA-N	519.442	3.631	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409032969	JYSYGRUZOCQUPL-FVTDTAELSA-N	645.528	3.820	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC	409041145	ZHLOSRRBWTUCGM-IVNHJSRESA-N	506.624	3.986	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Cc2ccccc2)c(C)c1	409054049	MAJCBTFPLPDNRF-UHFFFAOYSA-N	549.693	3.876	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409099292	PXMNDNDEGOQVAZ-LYRGBEMXSA-N	616.534	3.598	0	40	KHAB	
COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2OC)C1=O	409274323	VVHPDWQSOHQEMH-VCHYOVAHSA-N	535.372	3.685	0	40	KHAB	
Cc1nc2ccccc2n1CC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](CC(C)C)NC(=O)C1	643556092	FCVGUKSUBBLPCM-QFIPXVFZSA-N	554.091	3.960	0	40	KHAB	
CC(C)N1CCCN(S(C)(=O)=O)c2cc(Cl)ccc2CN(C(=O)c2cccc(-c3nc[nH]n3)c2)CC1	643560150	MZHYTKNISHSEES-UHFFFAOYSA-N	531.082	3.648	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N	6444606	JJASTTPUKUELLY-HSZRJFAPSA-N	532.601	3.958	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	8425892	BPBNDMSJTAUIAH-OCEWKHMESA-N	512.587	3.877	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC(C)(C)C)c3ccc(Cl)cc3)n2)o1	12477205	BEXNNQWATQTFKJ-SIKLNZKXSA-N	515.014	3.559	0	40	KHAB	
CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1C	13004771	UPPQZRXVSHOBLB-UHFFFAOYSA-N	514.047	3.905	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@H]1c1cccs1	13960150	VWZHNDLHIACGOA-YJADQXIJSA-N	504.637	3.662	0	40	KHAB	
COc1ccc(OCc2nnc(SCC(=O)NC(=O)NCCC(C)C)n2-c2ccccc2F)cc1	14357501	KAAZERTUZDUPSF-UHFFFAOYSA-N	501.584	3.958	0	40	KHAB	
COc1ccc([C@@H](CC(=O)N2CCN(Cc3ccccc3)CC2)N(C)S(=O)(=O)c2ccccc2)cc1	19936153	LKJBRFNPGJBOMT-HHHXNRCGSA-N	507.656	3.792	0	40	KHAB	
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(C)(=O)=O)cc1	20060965	MVNHNBBWAVUAMJ-UHFFFAOYSA-N	505.593	3.648	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1NC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	97980610	ORRONHAMKOQNML-UUILKARUSA-N	666.572	3.940	0	40	KHAB	
CSCC[C@H](NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1)C(=O)O	100381727	GTBKMENUFIXGPI-LFGHMXSPSA-N	546.237	3.898	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1ccc(OCc2ccccc2)cc1	100922109	BBDDYYAZHPSNEG-BEMCLMAOSA-N	548.642	3.573	0	40	KHAB	
O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	103048940	CGWIWXMEMCFOGG-UHFFFAOYSA-N	590.768	3.515	0	40	KHAB	
COc1c2c(cc(CCN(C)C(C)=O)c1/C(C)=C1/C(=O)N(c3ccc(I)cc3)C(=O)N=C1O)OCO2	104033707	MZVBMKAOVQCHDM-DEDYPNTBSA-N	605.385	3.946	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3Br)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	105498112	FNGITVVPYZHCNV-VZIOXZNFSA-N	573.465	3.587	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	222543121	IGGYHJHSVDPSMP-GOSISDBHSA-N	518.010	3.838	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1	222877353	YOWRGPBGOSQMBK-HSZRJFAPSA-N	507.656	3.705	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222989504	QHUFKROCGNITTN-NRFANRHFSA-N	503.665	3.575	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223006493	CTBAKNYNJHJETF-HNNXBMFYSA-N	558.484	3.820	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223037007	ODLGCPABRFCBFP-KRWDZBQOSA-N	543.608	3.812	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223185212	KUTIOFWHOIPPBW-KRWDZBQOSA-N	514.475	3.948	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCc2ccccn2)cc1	223227129	FKAZQWGFZPADEG-HKBQPEDESA-N	600.741	3.808	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223389075	WCHSLAUFRTZTQI-DEOSSOPVSA-N	572.083	3.611	0	40	KHAB	
O=C(NCCO)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223396397	ULENCHNKQVRALM-MUUNZHRXSA-N	570.111	3.592	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223446810	IVDPFUXDNMOHOC-RUZDIDTESA-N	546.064	3.876	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223646986	MAOMTOTYMBZRND-HSZRJFAPSA-N	513.660	3.643	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223815257	UDWWDPFJNKLSLO-DEOSSOPVSA-N	534.698	3.779	0	40	KHAB	
C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224380424	NYLPZTXDOOTVHR-QGZVFWFLSA-N	578.540	3.518	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224601126	QCAWVYPIMPBQDF-MUUNZHRXSA-N	609.745	3.789	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224663147	MFDWDPUFOOVYIL-NRFANRHFSA-N	503.665	3.575	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224825897	UTRLDSXNDZGISO-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224832111	UWMPNHNNVAUOSF-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224975479	WZEPDUINUAWMEG-QFIPXVFZSA-N	587.739	3.879	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225277856	DTGDPVJLDJPEFF-QFIPXVFZSA-N	521.655	3.714	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225343516	KRPRBVQSDNVPHC-RUZDIDTESA-N	573.712	3.836	0	40	KHAB	
Cc1n[nH]c(SCCNC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Br)cc2)n1	226038562	PUWVWQOYDPNOMR-UHFFFAOYSA-N	558.911	3.628	0	40	KHAB	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@@]3(O)C(=O)OC)C2)C1	254047261	OGWKCGZFUXNPDA-LANBUECVSA-N	824.972	3.518	0	40	KHAB	
Cc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CC(=O)O)Cc1cc(F)cc(F)c1	257213229	CGRIRQUTGFHHMT-UHFFFAOYSA-N	504.534	3.905	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	260866113	ALZKWOXLBFAJSD-SFTDATJTSA-N	505.656	3.746	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260904825	FEKIYRFRWUIUOX-VXKWHMMOSA-N	545.702	3.644	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N1CCN(c2ccc(F)cc2)CC1	408528939	HRDPVYKORLAXGE-UHFFFAOYSA-N	509.603	3.695	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccc(Cl)cc2)cc1C	408605592	JPLWDAZQJVMSDN-UHFFFAOYSA-N	513.019	3.981	0	40	KHAB	
Cc1c(Br)ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1C	408685196	QHHKAWYFGYGOOA-CJBVTVNNSA-N	505.409	3.603	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C(=O)N1CCCCC1	408693113	HYQCIZGKVNMNBC-UHFFFAOYSA-N	511.566	3.851	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(O)c(OCC)c3)c2=O)=N[C@H]1c1ccc(Br)cc1	408732521	WFRYDMTUVQBOCL-WLJFKGHSSA-N	543.439	3.774	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1	409132547	KLTGUNQWDJPOCN-LZYBPNLTSA-N	522.329	3.856	0	40	KHAB	
CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)ccc1OC	409205884	QHFAVXRLJWZSQN-BKUYFWCQSA-N	514.556	3.711	0	40	KHAB	
CC1(C)NC(=O)N(CCCOc2ccc(CN3CCC[C@](O)(COc4ccccc4F)CC3)cc2)C1=O	585279063	CHJDGWTVTLIYAA-MUUNZHRXSA-N	513.610	3.721	0	40	KHAB	
C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)Cc2c(F)cccc2Cl)CC(=O)N1	643559164	OQAJQUMAXPRRDG-OAHLLOKOSA-N	510.393	3.611	0	40	KHAB	
CC(=O)N1CCCCN(C)C(=O)[C@H](CCCCN(C)C(=O)Cc2csc(C)n2)N(C)C(=O)c2ccccc2OCCC1	643559936	UQDWZQDUYWOCEY-MHZLTWQESA-N	599.798	3.633	0	40	KHAB	
Cc1cnn(CC(=O)N(C)CCC[C@H]2C(=O)N(C)CCCCN(C(=O)OC(C)(C)C)CCCOc3ccccc3C(=O)N2C)c1	643560980	SJJFJKGKNXHAKX-MHZLTWQESA-N	626.799	3.829	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc3c(C)cc4cc(OC)ccc4n23)cc1	877290	WSXAWWMRZJVMIM-UHFFFAOYSA-N	513.645	3.961	0	40	KHAB	
CCOc1ccccc1N(CC(=O)NCc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	887957	POLHNKAAOZZUPC-UHFFFAOYSA-N	522.968	3.881	0	40	KHAB	
COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1	1372915	IYQBYFTUTJCBEV-UHFFFAOYSA-N	528.544	3.642	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	1857137	SGJAPGNMLFPNBL-VZIOXZNFSA-N	513.015	3.857	0	40	KHAB	
CCOC(=O)CC[C@@H](NC(=O)c1ccc(Nc2nc3ccccc3nc2C(=O)OCC)cc1)C(=O)OCC	5741877	IQJJFBPDRPUVKR-OAQYLSRUSA-N	522.558	3.555	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccco1)Cc1cccs1)OCO3	6445884	DMOWNKQKVMOXNV-UQBPGWFLSA-N	546.609	3.869	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(OC)ccc2OC)cc1	7059122	IROARYCKOYGCJC-VWLOTQADSA-N	575.647	3.555	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	8437865	TVDCQWPRXGPIFZ-WWFXOLRUSA-N	540.597	3.673	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1	12476879	YFXKRDDKWIHXTQ-ISKFKSNPSA-N	525.053	3.966	0	40	KHAB	
CCOC(=O)C1=NN(c2ccccc2Br)[C@H](c2ccccc2)N1CCCN1CCOCC1	12558586	NBGSZYYTUNDICQ-HSZRJFAPSA-N	501.425	3.869	0	40	KHAB	
COc1cc(/C=c2\sc3nc(-c4cccc(Cl)c4)nn3c2=O)cc(Br)c1OC(C)=O	13752305	MSYBXWROSSNYAP-PXNMLYILSA-N	506.765	3.716	0	40	KHAB	
CN(C)S(=O)(=O)c1cc(NC(=O)CSc2nc(COc3ccc(Cl)cc3)n[nH]2)ccc1Cl	14358724	JFSPATOGEXTEBS-UHFFFAOYSA-N	516.432	3.672	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	19855818	IMHBKSPCZNQJBN-UHFFFAOYSA-N	501.992	3.550	0	40	KHAB	
CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(I)cc2)cc1	22836202	QGUMSLCMXUUIFC-UHFFFAOYSA-N	512.398	3.641	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21	43746666	DJHDQVLTJNRSES-SBGYWMCSSA-N	504.656	3.790	0	40	KHAB	biogenic
COc1ccc(C(=O)N/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)NCCN2CCOCC2)cc1	97965932	ZUYCTJDITUPJGR-IADYIPOJSA-N	551.647	3.767	0	40	KHAB	
COC(=O)c1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1	98046732	VXJXBOLYUUTDLD-QFIPXVFZSA-N	541.398	3.610	0	40	KHAB	
CCOc1cc(S(=O)(=O)N2CCC(c3nc4cc(Cl)ccc4[nH]3)CC2)c(OCC)cc1S(=O)(=O)N1CCOCC1	100441004	KWNPUJUNLPABSP-UHFFFAOYSA-N	613.158	3.603	0	40	KHAB	
CC[C@@H](Cn1nc2c(C)cc3ccccc3n2c1=O)NC(=O)N[C@@H](CC)Cn1nc2c(C)cc3ccccc3n2c1=O	100483244	VSIDDZPECPJYSJ-ZEQRLZLVSA-N	566.666	3.785	0	40	KHAB	
COc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(c6ccccc6)C(=O)[C@H]45)[C@H]23)ccc1O	100922764	QOWZOEVOOCSEAK-IRFRATDASA-N	506.605	3.829	0	40	KHAB	
C[C@@H](c1nnc(SCC(=O)Nc2ccc(I)cc2)n1C)N1C(=O)COc2ccccc21	101068583	PNHXYSDNOWANLR-ZDUSSCGKSA-N	549.394	3.637	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1	101110098	RSXWDBTWPRRKSO-BESNRVDSSA-N	548.599	3.878	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(F)cc1	113516703	BTVGAJGYJVFEKE-UHFFFAOYSA-N	574.578	3.897	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222617209	UNKHYWFITNBZFZ-WIOPSUGQSA-N	559.729	3.769	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222928594	XJXLJNMMIBQDKX-GOSISDBHSA-N	502.036	3.667	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224104653	GRAUMUMKRSXHOO-MRXNPFEDSA-N	542.471	3.686	0	40	KHAB	
COc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1	224211266	JIRQUXFYTUZULH-INIZCTEOSA-N	501.432	3.739	0	40	KHAB	
COc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)cc1Cl	224361824	LJADKOVQJDUGHV-UHFFFAOYSA-N	622.165	3.914	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224589283	AEOMPCRMMPCGFU-XMMPIXPASA-N	537.629	3.606	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224618626	QCTFZDBGUPGBIW-RUZDIDTESA-N	513.704	3.978	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccc(Cl)c(Cl)c1	224749396	XAUYBFOVOAJWOF-UHFFFAOYSA-N	514.475	3.688	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	225551153	GLZKNIQHMZPLOM-SFHVURJKSA-N	556.106	3.563	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225602088	RDACKBNEAHSBJL-HNNXBMFYSA-N	518.438	3.840	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225739112	FCHNLHXOMVKEGR-HHHXNRCGSA-N	579.719	3.636	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260873153	BFFQQJGWJBBTLE-GOSISDBHSA-N	524.083	3.837	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260948395	RWKDTLUKQWSHGF-MUUNZHRXSA-N	551.709	3.874	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)cc2)cc1Cl	408562412	ZQUIZBMSORACOD-UHFFFAOYSA-N	504.948	3.938	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)c1	408564945	GSSFYSCLANBJSG-UHFFFAOYSA-N	502.545	3.783	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2cc(Cl)ccc2Cl)cc1	408647989	WEORDCBPFJCPNE-UHFFFAOYSA-N	502.372	3.906	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1	408650817	CALKICFBXFRSJJ-MRXNPFEDSA-N	550.395	3.626	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1	408694115	BUVKLONYWUAHIB-UHFFFAOYSA-N	549.621	3.946	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	408919950	FREKMFCSKZXRSO-RISWYLRJSA-N	561.660	3.799	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(-c5ccccc5C(=O)O)o4)c(=O)n32)cc1OCC	408946675	PJZZVUNDGXIELM-MLGNGQMDSA-N	574.611	3.774	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409041859	VYJPHLZQELJVMC-FSFYKJEYSA-N	594.686	3.536	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409077889	BAAZFACIOLGARE-XOBACGFXSA-N	587.492	3.977	0	40	KHAB	
O=C1N/C(=C/c2cc(I)cc(I)c2O)C(=O)N1Cc1ccccc1F	409102479	AFPKIMSNSKJRKT-MKMNVTDBSA-N	564.092	3.833	0	40	KHAB	
O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1)Nc1ccccc1Cl	409157311	IJULIGMSUYLDLE-GOSISDBHSA-N	521.957	3.756	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3cccc(C)c3)n2C)sc(C(C)=O)c1C	409161972	XWZIQKYYPQIDAQ-UHFFFAOYSA-N	529.644	3.534	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)c1	409382314	ZTGULLWNLJRWOO-UHFFFAOYSA-N	518.551	3.944	0	40	KHAB	
COc1ccc(C)cc1CC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C(C)C)NC(=O)C1	643558814	GECMPWHPWUMIMX-QHCPKHFHSA-N	530.065	3.772	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	633837	ARTDFJLGIIKEMD-LJJBLSSYSA-N	534.977	3.874	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)NCc3ccc4c(c3)OCO4)nc2c1	2622340	SKLYVMVDFHAIGR-UHFFFAOYSA-N	527.580	3.774	0	40	KHAB	
COc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	4014624	UBTJZUKVKGZHAD-PKTNWEFCSA-N	544.604	3.519	0	40	KHAB	
O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@@H]2[C@@H](NS(=O)(=O)c3cccs3)CO[C@H]12	4235552	SCOYZYDDIZVFFL-YVNJGZBMSA-N	502.570	3.602	0	40	KHAB	biogenic,in-vitro
Cc1c(NC(=O)[C@@H](C)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=O)n(-c2ccccc2)n1C	12694034	RMBIAJFYAABDSD-MRXNPFEDSA-N	522.959	3.701	0	40	KHAB	
C[C@@H](c1nnc(SCC(=O)Nc2nnc(-c3ccccc3)s2)n1C)N1C(=O)COc2ccccc21	15019101	NEUFVZOPANOUDZ-AWEZNQCLSA-N	507.601	3.551	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	15969417	IRFOMQVEONEZJC-TUAOVVRQSA-N	506.562	3.653	0	40	KHAB	biogenic
COc1ccc(CCNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	20239456	CARYCEXCAUBNKL-UHFFFAOYSA-N	512.628	3.883	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(c2ccccc2F)CC1	44459956	UOIGWBCERNVUJP-VWLOTQADSA-N	535.624	3.728	0	40	KHAB	
CCOC(=O)c1cc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)ccc1Cl	44904171	KPAIIUVYSQXXPB-UHFFFAOYSA-N	503.802	3.992	0	40	KHAB	
Cc1ccc(C)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nnc2SCC(=O)Nc2nccs2)c1	98049208	GMGQLFOWZFGZSW-UHFFFAOYSA-N	611.775	3.786	0	40	KHAB	
COc1ccc(CCNC(=O)CCn2c(SCC(=O)NCc3ccccc3)nc3ccccc3c2=O)cc1OC	98049401	OFIXVMJTFMKRFB-UHFFFAOYSA-N	560.676	3.571	0	40	KHAB	
CC(C)C[C@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12	100166581	OXQWRDPRSYEMRK-PWDPMQEGSA-N	562.670	3.637	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)cc2)cc1	100335275	DICYJGGDIJOXSN-ABYGYWHVSA-N	543.624	3.514	0	40	KHAB	
Cn1c(=O)c2c(nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2CCCc2ccccc2)n(C)c1=O	100828256	NEKUBHLVGAACMZ-UHFFFAOYSA-N	562.718	3.974	0	40	KHAB	
Cc1cc(C)c2c(c1)[C@@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2	101387460	ZWVPDEQZRALXNA-FOLYNEBTSA-N	548.599	3.724	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	101392486	FDRPPJHHXIOWSH-YRIIQKNPSA-N	554.006	3.947	0	40	KHAB	
O=C(Nc1ccccc1OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1	102939733	DFJBJAUONXJNSH-UHFFFAOYSA-N	583.688	3.727	0	40	KHAB	
O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	103086679	NDCRBSHDOZMIOD-UHFFFAOYSA-N	543.648	3.841	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(CN(C)S(C)(=O)=O)cc3)cc2)c(C)c1	112236819	IKJFCFCATXXDPZ-UHFFFAOYSA-N	531.656	3.513	0	40	KHAB	
NS(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(Br)cc2)cc1	198274474	MKFAEJBGNZSJRW-UHFFFAOYSA-N	621.362	3.911	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)cc2)cc1OC	215919032	CXSCUZPAAOCHQZ-UHFFFAOYSA-N	611.702	3.989	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)c2cccc(Cl)c2)cc1	215928969	ZWZJXIBGEOSRER-UHFFFAOYSA-N	582.100	3.878	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	216393126	LKVOOZXNTLUUQU-UHFFFAOYSA-N	643.525	3.821	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1	222716776	GVLUWPKPRHOPGX-QHCPKHFHSA-N	581.735	3.711	0	40	KHAB	
C[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	222817347	ULMYXQOQFDJVQY-AWEZNQCLSA-N	520.866	3.572	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223202564	AGOCEEVARACFBE-SANMLTNESA-N	537.682	3.546	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223333797	UAKXRKOCLCSXDH-SANMLTNESA-N	588.126	3.899	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223751247	UOJPWESLJGIZFZ-NRFANRHFSA-N	515.676	3.718	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224014239	FNIOJJQKQIKZKU-AREMUKBSSA-N	547.677	3.778	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224298263	UJKRBHNMEWQBPE-DEOSSOPVSA-N	536.094	3.981	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224589572	GYQKRLXFHDKNGT-MUUNZHRXSA-N	581.735	3.945	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	224684540	NHUYVRWAIMMKSP-IBGZPJMESA-N	538.508	3.774	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224717020	DTCYVSYCPTZNRC-JOCHJYFZSA-N	512.047	3.825	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224924242	NJZRZEQADSLSDF-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225360164	FCLPWVGCJLRWSM-RBUKOAKNSA-N	524.083	3.755	0	40	KHAB	
COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)ccc1NS(C)(=O)=O	225416447	RFORSHFIJULSHO-BJKOFHAPSA-N	520.640	3.825	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225540431	ORBFOKBBOHGSAQ-MUUNZHRXSA-N	550.725	3.611	0	40	KHAB	
CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	225542219	AMCFMPBFKZWQAC-MRXNPFEDSA-N	537.411	3.698	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225672911	RWLAJFZUQCXRNR-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225757569	ARJDRDDQHMEHHY-FDDCHVKYSA-N	568.534	3.946	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260905643	PACOIFQMFJJWHK-HXUWFJFHSA-N	508.084	3.646	0	40	KHAB	
CCOc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(I)c1OCC(N)=O	408559046	UDUIGRGQRCPKAZ-IBGZPJMESA-N	532.787	3.986	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408832993	YQYIQCSAQMBDTF-UPWSPCOFSA-N	598.633	3.804	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(OC)ccc4OC)c(=O)n32)cc1	409084906	XVOVOKYAPZVBCF-ABBNRAPFSA-N	541.629	3.900	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C3/C(=O)N(C)c4ccc(Br)cc43)c2=O)=N1	409114868	LRHDBWFBIMZSON-ZZIWUOEGSA-N	626.529	3.705	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409159951	CSYSWYMJAAQACX-QQYUXEJHSA-N	549.096	3.882	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O)Nc1ccc(F)cc1F	409271281	UDHDDPRJYYJYDB-UUASQNMZSA-N	516.263	3.950	0	40	KHAB	
O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccn1)c1ccc(Cl)cc1	409375333	JFBHRWKWOUXUPG-WOJBJXKFSA-N	517.321	3.540	0	40	KHAB	
COc1ccc(CN(C)C[C@@]2(O)CCN(Cc3ccc(OCCN4CCC(C)CC4)c(OC)c3)C2)cc1	585273121	PJQFRENCXPXFRO-PMERELPUSA-N	511.707	3.883	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(Cc2ccc3c(c2)OCO3)Cc2cc3cccc(C)c3[nH]c2=O)cc1	926411	ILTMFMOZTKSSAD-UHFFFAOYSA-N	524.581	3.811	0	40	KHAB	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Oc1ccc(C(=O)c2ccc(F)cc2)cc1	3367372	PSPGXGHWGNDDKJ-DEOSSOPVSA-N	513.543	3.736	0	40	KHAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)nc(OC)n1	6077016	VHIDDOAFESJTGG-VGOFMYFVSA-N	541.655	3.944	0	40	KHAB	
COc1ccc(OC)c(-n2c(CNC(=O)c3ccccc3OC)nnc2SCC(=O)N2CCc3ccccc32)c1	11852475	NRQCOFVFTJBGKT-UHFFFAOYSA-N	559.648	3.905	0	40	KHAB	
COc1ccc(NC(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)cc1Cl	12312139	SZJDDBSHUMBSKD-UHFFFAOYSA-N	510.996	3.717	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1cc(C)c2cc(C)cc(C)c2n1	12546705	RUESQTOOXONANI-UHFFFAOYSA-N	515.657	3.920	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cc(C(C)C)cc(C(C)C)c3O)CC2)c(C)c1	12634555	XUGWLUKVFLFGAN-UHFFFAOYSA-N	516.660	3.946	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O	13495901	DWRHLCRJLRHLNO-VWLOTQADSA-N	502.619	3.891	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c(C)c1	13631989	MJQNNAQWUWPNSO-UHFFFAOYSA-N	521.639	3.931	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1	13988061	QOLQLPHIIFDEDT-HSZRJFAPSA-N	517.445	3.706	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)c1	15972237	ZBBALFQLJJDNOW-SODQHWRNSA-N	506.562	3.653	0	40	KHAB	
COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1OC	20009766	XTDVQJBGJMOZNM-IBGZPJMESA-N	504.992	3.894	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC)c(OC)c2)Cc2ccccc2)cc1Cl	20014364	ZARBFUBTOOYQLU-UHFFFAOYSA-N	519.019	3.873	0	40	KHAB	
O=C(c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	20116619	HVGGJBPZCUQQFP-UHFFFAOYSA-N	514.529	3.781	0	40	KHAB	
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O	43335375	JLPDBLFIVFSOCC-KKFGKAOBSA-N	576.727	3.681	0	40	KHAB	in-vitro
CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O	57640998	ZXRXBVVVRCPQFP-AHWVRZQESA-N	518.618	3.864	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)c(C)c1	59853734	XPPBXAKDJANIHB-HSZRJFAPSA-N	550.058	3.923	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccc(F)cc2)cc1	59986589	YGRYXGSNHASBLG-GOSISDBHSA-N	534.631	3.701	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	60060438	CFRDPTWELMIZEP-DEOSSOPVSA-N	547.743	3.864	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(OC)cc3)s2)cc1	97961319	BMPPYKRJHUTLCC-UHFFFAOYSA-N	535.673	3.560	0	40	KHAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)cc1Cl	100090519	FDBTUWWHKKMVOB-QGZVFWFLSA-N	544.095	3.707	0	40	KHAB	
CCCn1c(=O)n(CC(=O)N(Cc2ccccc2)Cc2ccccc2)c(=O)c2c1nc(C(F)(F)F)n2CCOC	102327591	IDNFPIRVWNDQQG-UHFFFAOYSA-N	557.573	3.664	0	40	KHAB	
O=C1[C@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2	103525730	FJMKGXIUJXDRSC-XPVYSAHSSA-N	554.990	3.760	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(Cl)ccc3O)c2=O)=N1	103826721	QMRXSYDUXDMQJI-MFUBYVTQSA-N	543.041	3.955	0	40	KHAB	
O=C1[C@@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1CCc1ccccc1	104152559	DFCLTJVALHSZOT-QEDIRVMFSA-N	536.415	3.690	0	40	KHAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5ccccc5n4)c(C)oc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170621374	AQHSLNROTRXCJZ-BOYVGMIQSA-N	633.606	3.779	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222699700	NVTNOIXPNVDUOE-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1	222829879	MIWMXXKGQXTLSG-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
COCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222865065	JNPMFNAGWKLGEW-FQEVSTJZSA-N	575.634	3.714	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222963966	KAHRXWYBRXPOFS-SFHVURJKSA-N	524.481	3.549	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223419232	VMBLMDZKRZAYKW-QFIPXVFZSA-N	505.656	3.931	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223577716	YALMWKPADCBSCQ-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223790239	CDYOLFLPISFTOB-NRFANRHFSA-N	571.671	3.900	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223857686	GGYDVPQIGTZNAB-UHFFFAOYSA-N	506.621	3.613	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1	223905755	POBRSDUBDFBFAZ-UHFFFAOYSA-N	579.741	3.624	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224256970	ZCDPWIAQLCSVBX-XMMPIXPASA-N	545.702	3.644	0	40	KHAB	
Cc1ccccc1CN(c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1)S(C)(=O)=O	224373026	ZGKILEVXLKNAHY-UHFFFAOYSA-N	585.748	3.945	0	40	KHAB	
CCOc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1CN(C)S(=O)(=O)c1ccccc1	224816835	RVQGNLVMSBRFIX-UHFFFAOYSA-N	523.655	3.877	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	225036318	WDVADQPCVIDVQP-NRFANRHFSA-N	517.692	3.747	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225190277	SAHOTBHKAUNZPQ-VWLOTQADSA-N	517.692	3.883	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	225210008	MUROFYUDIBDSOB-LJQANCHMSA-N	538.508	3.857	0	40	KHAB	
COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)ccc1OC	225292238	KRFYQQLYSILTDI-YZYNAAERSA-N	521.643	3.833	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225738528	PHZUSSMDHXWARM-SANMLTNESA-N	565.692	3.594	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)NCCCN2CCc3ccccc32)s1)c1ccc(Cl)cc1Cl	225829434	HPAJRHFGZZLUFI-UHFFFAOYSA-N	512.444	3.828	0	40	KHAB	
CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(S(=O)(=O)NCCOC)cc1Cl	226082787	RHEKTCPJPMUOPO-UHFFFAOYSA-N	519.845	3.916	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260710393	CLFJCLXUBDSFKH-GOSISDBHSA-N	513.582	3.722	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	261037230	YELFFCQCNWSEDB-XXBNENTESA-N	552.535	3.980	0	40	KHAB	
Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1	408656225	MWHKSHJCSPJKSM-OAQYLSRUSA-N	519.985	3.842	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3OC)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	408847457	MUJWBTQOQBIPKW-WLGHQHAYSA-N	552.649	3.611	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	408855732	GXQXWVAUZGECCB-GTWFGUSFSA-N	536.650	3.993	0	40	KHAB	
CCOc1cc(Br)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408936918	GJIXLWQQBYMUNI-RMSJAVSJSA-N	617.518	3.985	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(O)c4)c(=O)n32)c(OC)c1	408976051	DVZSOHCWZIKLMJ-LMSRTUJASA-N	527.602	3.597	0	40	KHAB	
O=C1N/C(=C/c2cc(Br)c(O)c(I)c2)C(=O)N1Cc1ccccc1F	409098425	QGHDGJCBHNEGJJ-VGOFMYFVSA-N	517.092	3.991	0	40	KHAB	
COC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br	409382510	NZGWCQNQZULGPN-DHDCSXOGSA-N	576.263	3.812	0	40	KHAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCC(COc2ccccn2)CC1	643558195	GZUDUIVDOULFLL-UHFFFAOYSA-N	534.701	3.703	0	40	KHAB	
Cc1cc(C)n(CCCC(=O)N2CCC3(CCCCCc4ccccc4OCCN(C)C3=O)CC2)c(=O)n1	643562019	DYIBCZIQDOBHPA-UHFFFAOYSA-N	522.690	3.903	0	40	KHAB	
CC(=O)N1CCCCN(C)C(=O)[C@H](CCCCN(C)C(=O)c2c(C)noc2C)N(C)C(=O)c2ccccc2OCCC1	2037895076	HHOFZDLWCWRLRA-SANMLTNESA-N	583.730	3.544	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3OC)n2CC)cc1	920628	MLXLAJWHLDRANU-UHFFFAOYSA-N	503.650	3.735	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1	6601746	GFZILYIKWOBTJY-XMMPIXPASA-N	529.622	3.927	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@@H](C(=O)NC(C)(C)C)c3ccc(O)cc3)n2)o1	12477464	RSNHIHYFQRWPOJ-XMMPIXPASA-N	502.575	3.632	0	40	KHAB	
COc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC	22253649	LSIBNCKRILZLPW-UHFFFAOYSA-N	527.618	3.772	0	40	KHAB	
CSCC[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)N1C(=O)c2ccccc2C1=O	25423381	NEAAAWMWEUCVHC-QFIPXVFZSA-N	515.657	3.608	0	40	KHAB	
COc1c2c(c(S(=O)(=O)N3CCC(c4nc5ccccc5s4)CC3)c3c1OCO3)CCN(C)C2	40309218	IRMQOCWIFBOWNO-UHFFFAOYSA-N	501.630	3.590	0	40	KHAB	biogenic
COc1ccc(OCCNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1	59475227	GGANKTHGMUGLOF-UHFFFAOYSA-N	519.417	3.848	0	40	KHAB	
CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3C[C@]21O	70673216	OJGQVUNCDWSLLG-BSWFFRQDSA-N	548.724	3.776	0	40	KHAB	biogenic
C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1C(F)(F)F	100294656	XNIMOGBGWWNINP-LIUNAHPGSA-N	581.613	3.992	0	40	KHAB	
O=C(CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O)NCc1ccc2c(c1)OCO2	102738926	QKOIMHHUCAWVAP-JOCHJYFZSA-N	561.664	3.653	0	40	KHAB	
O=C(N/C(=C\c1ccc(SC(=S)N2CCOCC2)o1)C(=O)N1CCN(c2ccccn2)CC1)c1ccccc1	113561803	MGZXJDSLWOEOGX-ATJXCDBQSA-N	563.705	3.504	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222518462	RTMGORLBYNOQKF-FDDCHVKYSA-N	524.083	3.837	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222706528	NOESCTLKZQRDCC-CYBMUJFWSA-N	598.290	3.527	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	222972114	ATEKEPFJQNJIMX-SANMLTNESA-N	523.655	3.752	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223162932	FZROUYDYGUXGSU-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	223204852	DGUXGYQPTGJSHU-VWLOTQADSA-N	511.619	3.883	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	223220951	ICKNKOSNBAVQSS-XMMPIXPASA-N	515.582	3.714	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224187393	MMCDBXFRDOXVLI-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224256511	JQBVBTCEKMONTK-VWLOTQADSA-N	515.676	3.636	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224349768	KQMPXJMHUDIGQF-SANMLTNESA-N	555.672	3.767	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224360035	HEBQNOUCBIHEMF-MHZLTWQESA-N	539.673	3.921	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224962352	WFXUPPZQRSKHPJ-NRFANRHFSA-N	515.676	3.636	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225178346	SHHOPIVVSOZOTF-QFIPXVFZSA-N	585.508	3.699	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225284623	HDXXYCDADQBVBL-NDEPHWFRSA-N	568.715	3.995	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225571584	QCIVUAFRSIKEFK-CJFMBICVSA-N	515.676	3.686	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225726354	MVLVVDSIWSYPBD-FQEVSTJZSA-N	610.571	3.956	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)[C@H](C)C(=O)NC(C)C	260707385	BYCHXSVFQBGOEP-HSZRJFAPSA-N	565.692	3.903	0	40	KHAB	
O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)N1c2ccccc2S[C@@H]2C=CC=C[C@@H]21	408542099	HAMJDIMMLHRSEZ-RBBKRZOGSA-N	530.679	3.968	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c2=O)=N1	409121549	YKUXDMMNTGOHNR-MBDQKHHZSA-N	538.025	3.563	0	40	KHAB	
COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)cc1OC	409253669	XXKKFNCEROMUEC-UHFFFAOYSA-N	519.019	3.573	0	40	KHAB	
CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)cc1	409326541	BYSLTMIYCDKBBX-HZHRSRAPSA-N	523.611	3.723	0	40	KHAB	
COc1ccc(OC)c(NC(=O)[C@H](OC(=O)c2cccc(C)c2)[C@H](OC(=O)c2cccc(C)c2)C(=O)O)c1	409385206	IBEOZXGHWJIIPD-RPWUZVMVSA-N	521.522	3.795	0	40	KHAB	
COc1ccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)N4CCN(c5ccc(C)cc5)CC4)cc3)CC2=O)cc1	1889260342	XSHWANNHFBADKC-QHCPKHFHSA-N	512.610	3.958	0	40	KHAB	
CC(C)[C@@H](C(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCC2)N1C(=O)c2ccccc2C1=O	1466200	PYEGGIMOJOYTLJ-QFIPXVFZSA-N	502.596	3.821	0	40	KHAB	
COc1ccc(-c2csc(NC(=O)[C@@H](NS(=O)(=O)c3ccc4c(c3)OCCO4)C(C)C)n2)cc1	3382782	VWOJDBZHZLFLSB-NRFANRHFSA-N	503.602	3.532	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N	6074855	QYJBDFFTOSWDHF-IBGZPJMESA-N	518.014	3.915	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NCc3ccccc3)c3ccncc3)n2)o1	6281347	ZNGGDKKTSUSCBK-SANMLTNESA-N	507.554	3.727	0	40	KHAB	
CCOc1cc(C(=O)NC(=S)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc(OCC)c1OCC	8443417	WETBOZKEYMDCIX-UHFFFAOYSA-N	504.561	3.583	0	40	KHAB	
CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2c1CCCC2	9599726	BGNXSZINTKIMIK-UHFFFAOYSA-N	509.653	3.986	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1	12711089	JLXQLZYVMZTNPO-QHCPKHFHSA-N	521.643	3.978	0	40	KHAB	
COC(=O)c1sc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c(C(=O)OC)c1C	13129232	CYOCFUQVJVFAIO-HNNXBMFYSA-N	516.597	3.922	0	40	KHAB	
CCCCOc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1	13748197	DQDNEYBSZKCUGK-FQEVSTJZSA-N	501.649	3.718	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2	14237579	JOHGVPJZVPLRKU-UHFFFAOYSA-N	521.595	3.691	0	40	KHAB	
CC(=O)c1ccc(N2CCN(C(=O)CCCCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)cc1	20644433	MKNYRGSVIUOHOI-UHFFFAOYSA-N	522.627	3.900	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)cc1Cl	22269651	HPWIGMRYFUFJKL-HXUWFJFHSA-N	502.976	3.996	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	60043114	GMWCLOFDLSFFQA-UHFFFAOYSA-N	599.554	3.887	0	40	KHAB	
CON(C)S(=O)(=O)c1cccc(C(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)c1	66166590	QTIIZDHXTGCUQX-UHFFFAOYSA-N	525.505	3.761	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)cc1OC	100277570	LCKZJFFZZUOIJH-RBISFHTESA-N	609.083	3.977	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSC2=N/C(=C/c3cnn(C)c3)C(=O)N2CCCOC)sc2c1CCCCC2	101610738	FWXFZGKWJWEHKW-CPNJWEJPSA-N	559.714	3.875	0	40	KHAB	
O=C(c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	103021645	CSXOFYPCEOTYFB-UHFFFAOYSA-N	544.416	3.941	0	40	KHAB	
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)c2)C[C@@H](C)O1	103105526	WGIKNNQAXPZMQL-ZIAGYGMSSA-N	534.940	3.952	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl	106364904	KDFCATBAXAOFMD-UHFFFAOYSA-N	594.111	3.512	0	40	KHAB	
O=C(O)c1c(I)c(I)c(C(=O)O)c(I)c1I	161929672	INPWHIBRMNBPDX-UHFFFAOYSA-N	669.716	3.501	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCNc3ccnc4cc(Cl)ccc34)C2)cc1	222588083	BCZGOTCTYWNLOG-GOSISDBHSA-N	517.051	3.916	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222643049	RJSUHGZXDUUBOH-QGZVFWFLSA-N	524.481	3.547	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222808437	FGBHAQPYNIEZTI-GOSISDBHSA-N	552.093	3.947	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223201877	FRDUFZYWPGPNHF-DEOSSOPVSA-N	557.644	3.592	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223817305	QGULRBHLAWJMSQ-QGZVFWFLSA-N	510.031	3.721	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224001304	GXQBZTNBARWFGG-AREMUKBSSA-N	525.646	3.758	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	224099233	XLDFGAFZVLDJDZ-RUZDIDTESA-N	553.681	3.843	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224325275	SGTYHBGQIHDUNA-FQEVSTJZSA-N	544.899	3.812	0	40	KHAB	
COc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)cc1	224512802	WQYQUPJJGGTYFF-XMMPIXPASA-N	517.003	3.809	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	224803459	IVCSMBWBUFZGDP-NDEPHWFRSA-N	581.735	3.943	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224841965	FIBKNODFJAUZCC-MRXNPFEDSA-N	500.448	3.557	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224891794	WLFCMJVQHCEXOL-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225363159	KYMMHMSPQMGKMY-VWLOTQADSA-N	517.667	3.891	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225511417	CBBBIZBSLAZNLN-AREMUKBSSA-N	565.667	3.917	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225728634	LUXXRXDHRWBPJB-OAQYLSRUSA-N	538.508	3.856	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1	226033891	HFOFMIDLHQNZCH-XMMPIXPASA-N	573.465	3.916	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	260727156	IKVGQHRLXKBRLV-OAQYLSRUSA-N	631.723	3.997	0	40	KHAB	
CCOc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(SC)cc2)cc1	260907951	UUOSVVWBYYPLHL-NRFANRHFSA-N	528.652	3.959	0	40	KHAB	
CCOc1ccccc1N(Cc1ccc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1)S(C)(=O)=O	260941297	SIPNOHIQUKJPCW-LJQANCHMSA-N	530.668	3.946	0	40	KHAB	
Cc1ccccc1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)NCc1ccc2c(c1)OCO2	408582458	WQJZNFNHEWYNSZ-UHFFFAOYSA-N	504.930	3.971	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)CC1	408590578	HWHFEKDMRKWHEW-QHCPKHFHSA-N	514.047	3.587	0	40	KHAB	
O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccccc1C(=O)NCc1cccnc1	408694138	CLZCWKVQCDLQPJ-UHFFFAOYSA-N	516.554	3.965	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408755562	QUQLELQHBMDIPQ-KOBOZNMDSA-N	614.676	3.887	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3ccc(I)cc3)C2=O)c1	409098176	NXRRQGSRYCZGGL-DEDYPNTBSA-N	526.334	3.922	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409105073	GBLKQSYDGLZPTB-DBXPASCUSA-N	549.693	3.910	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1	409122762	BMAXKMITOARSLZ-LICLKQGHSA-N	535.372	3.986	0	40	KHAB	
COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cc(C)ccc4C)cc3)C2)cc1	409155851	DKUJAQAZQWYECC-QFIPXVFZSA-N	501.583	3.999	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cc(I)c(OC)c(OC)c2)C1=O	409276572	SWXJBGHIYYKEEB-LICLKQGHSA-N	554.362	3.992	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(I)cc2)ccc1OC(C)=O	409380961	CJHXMRAVLVWJHC-UIOOFZCWSA-N	735.436	3.633	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)Nc4ccccc4C)c(OC)c3)C2=O)o1	409401341	SPBRGKLKEMJPRK-JAIQZWGSSA-N	549.536	3.502	0	40	KHAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCO[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1	585284329	HUJQFGWVDYLYKJ-SSEXGKCCSA-N	616.136	3.643	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2cccc(OC[C@H]3CCCO3)c2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643584868	LRARKDAPSHWHKB-JXFVGPSASA-N	670.807	3.798	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)C[C@@]3(O)C(=O)Nc4ccc(Br)cc43)cc2)cc1	4647214	HQIZOSZRKKMIFG-QHCPKHFHSA-N	515.385	3.971	0	40	KHAB	
CCCOc1c(OC)cccc1[C@H]1C(C(=O)OC)=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n21	8452476	VWQLLUDYSWLLCK-IMEWXKHHSA-N	573.465	3.674	0	40	KHAB	
COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)c(OC)c1	9673575	ULMKFPPMYTYRFB-UHFFFAOYSA-N	502.618	3.763	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N/C=C/n3cnc4cc(C(F)(F)F)ccc43)c2)C[C@@H](C)O1	12560165	FTBNTXRXRUQEHY-KZQNYRHTSA-N	508.522	3.711	0	40	KHAB	
Cc1cccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccccc2)c1C	16349957	LTUCWJPUTDPQIL-UHFFFAOYSA-N	521.639	3.572	0	40	KHAB	
CCOC(=O)C1CCN(CN2C(=O)[C@]3(S[C@@H](C)C(=O)N3c3ccc(OC)cc3)c3ccccc32)CC1	16682764	NJFZBZWEEVIHKZ-XRHLQHRESA-N	509.628	3.596	0	40	KHAB	
CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1	20193924	WVAUABJZWHTSRS-UHFFFAOYSA-N	515.995	3.927	0	40	KHAB	
Cc1ccc(Cn2c3cc(=O)n(CCN4CCOCC4)c(C)c3c(=O)n2-c2nc3ccccc3s2)cc1	21035098	YZNYJXVXPJCYCY-UHFFFAOYSA-N	515.639	3.561	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	100270929	SBBZIDLIOSRRPD-QTTRZTASSA-N	588.638	3.862	0	40	KHAB	
O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NC1CCN(Cc2ccccc2)CC1	101051725	NWZQFMHHIZNBMR-UHFFFAOYSA-N	538.627	3.945	0	40	KHAB	
COc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1S(=O)(=O)N1CCCCC1	103027210	UTUINPACWKHESM-UHFFFAOYSA-N	543.667	3.947	0	40	KHAB	
O=C(CSc1nc(-c2ccc(Br)cc2)nc2ccccc12)NCCN1C(=O)CSC1=O	103119866	NPZVIHXSLRWIGS-UHFFFAOYSA-N	517.430	3.963	0	40	KHAB	
COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n12	103257169	IIKIHSZGLBORHX-NEYFHMTJSA-N	506.967	3.772	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	103863718	CHLGFVKPDAMAGN-QPWQWLJXSA-N	554.624	3.870	0	40	KHAB	
CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	150398032	BDLARIQIBCQXJC-IWWXRALLSA-N	650.736	3.747	0	40	KHAB	
COc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc3c(c2)OCO3)cc(OC)c1	206593681	CKNZKGSAGVPSJK-UHFFFAOYSA-N	511.581	3.983	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222462289	BRTMWKQGPZLHPW-HNNXBMFYSA-N	519.973	3.597	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222462585	QDRBCSWKEQBVKD-XMMPIXPASA-N	574.099	3.509	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2nnc(SCC(=O)OC)s2)S(=O)(=O)c2ccc(Br)cc2)cc1	222867694	ILHFVWOUXMBFKB-UHFFFAOYSA-N	601.526	3.798	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223369481	ZFCFACDYJUMUGW-MRXNPFEDSA-N	540.469	3.862	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	223479734	QTJUVTPZTXWUDV-MHZLTWQESA-N	537.682	3.795	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223583455	KLIQTNPXEMOXLR-SANMLTNESA-N	619.557	3.977	0	40	KHAB	
COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1	223738394	JKUAKPQVUZPUBD-FGZHOGPDSA-N	509.540	3.664	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224153891	UXEHINLHAKBAND-IBGZPJMESA-N	538.508	3.713	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	224285997	LXYZROBVIDKTFD-UHFFFAOYSA-N	601.747	3.569	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224424557	FFPZNWPXTPANHE-FQEVSTJZSA-N	558.484	3.822	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224590429	KKEJZHNYPVYQJR-VWLOTQADSA-N	573.712	3.836	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224652242	KVZGWKGNNIIKLP-QHCPKHFHSA-N	509.619	3.619	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224697590	GTVUSBZEAFJQNJ-KRWDZBQOSA-N	510.031	3.576	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225060191	MIOPZCSDSJUXPU-HXUWFJFHSA-N	538.110	3.881	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225223773	KGPAHSMXAMQHQH-ZWKOTPCHSA-N	512.047	3.886	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225512906	NKGOHEXOPKVTTP-NFBKMPQASA-N	531.675	3.602	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	225551122	GLZKNIQHMZPLOM-GOSISDBHSA-N	556.106	3.563	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225646385	QYLVRZKUGBQECC-MRXNPFEDSA-N	540.469	3.860	0	40	KHAB	
Cc1ccccc1CN(c1ccc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1)S(C)(=O)=O	260912707	BMOGDECKWTUSGV-LJQANCHMSA-N	500.642	3.856	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	260983036	OJKDCNBIQVFXKD-JTSKRJEESA-N	603.498	3.918	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1OC	408533119	PVKAOGMDOGJARA-MRXNPFEDSA-N	501.432	3.770	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cc3F)C2)c1	408559983	NXROAARHHUXYCN-ZDUSSCGKSA-N	501.374	3.645	0	40	KHAB	
COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)c(C)c3)CC2=O)c1	408638093	BDUJEDIQIPJXMU-QJRGJTDGSA-N	512.562	3.520	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1	408921459	CDFFWODIZRRWDE-ZDQFFALBSA-N	506.624	3.984	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408956224	ZENGXBQRMKGHPM-JRCVWDDOSA-N	577.840	3.561	0	40	KHAB	
COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC	409254298	WWDJKTFVLCUHAV-ZDLGFXPLSA-N	612.398	3.535	0	40	KHAB	
O=C(CN1CCCCC1)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1	643574139	FDVSARVVMUXJEZ-UHFFFAOYSA-N	519.690	3.819	0	40	KHAB	
CC(C)C[C@@H](CO)NC(=O)CN1CCCCCCOc2ccccc2N(CC(=O)N[C@H](CO)CC(C)C)c2cncc(c2)C1=O	643585142	QWCQBPOPLGVLEH-NSOVKSMOSA-N	625.811	3.661	0	40	KHAB	
O=C1CN(Cc2ccccc2OC(F)(F)F)Cc2ccccc2OCC=C[C@H]2CN1CC[C@H]2CC(=O)N1CC[C@@H](O)C1	958317803	OSAZFUXMWZBNDO-JCYRPKCISA-N	587.639	3.984	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccc(OC)cc3)cc2c1	879403	RGTKLYUFHJDBBG-UHFFFAOYSA-N	510.660	3.857	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccco3)n2)o1	888668	XUALZQZBBLTLBX-YADARESESA-N	538.992	3.553	0	40	KHAB	
COc1ccc2[nH]c(=O)c(CN(CCc3ccc(OC)c(OC)c3)Cc3nnnn3C3CCCC3)cc2c1	927750	KFHZOKFMPBMFBH-UHFFFAOYSA-N	518.618	3.900	0	40	KHAB	
COc1cccc([C@@H](C(=O)NCc2ccccc2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	931994	NAWYLLYRAAHSIH-YWEHKCAJSA-N	513.598	3.505	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCc4ccc(F)cc4)C(=O)N23)c1	2968315	RVJVAABZPYQYPQ-QHCPKHFHSA-N	575.622	3.880	0	40	KHAB	
COc1ccccc1N1CCN([C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	6443724	GSJQUZAOJSANLY-NDEPHWFRSA-N	539.615	3.931	0	40	KHAB	
CCOc1ccc(-c2ccc(OCCNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)nn2)cc1	10336177	VGKGMGSQQWSABJ-UHFFFAOYSA-N	510.616	3.526	0	40	KHAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1F	12483358	ZXYKQQBMOPWNMX-BTYSJIOQSA-N	529.616	3.987	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCCc3ccc(OC)c(OC)c3)cc2)cc1	12570005	UJKJGVNMKFVTTF-UHFFFAOYSA-N	528.627	3.665	0	40	KHAB	
COc1c(F)c(F)c(C(=O)NC(=S)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)c(F)c1F	14274937	HYTSXLXUZICLBJ-UHFFFAOYSA-N	510.498	3.531	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	33744824	FTODXTQAQWWMKQ-CBYYHRJHSA-N	506.624	3.939	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)S(C)(=O)=O)cc1	59884999	OXPXWQMBCMSBNA-UHFFFAOYSA-N	568.471	3.663	0	40	KHAB	
CC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCc1ccc2c(c1)OCO2	70701618	IXOQECKJVXPOTO-JPZGVGIDSA-N	550.615	3.824	0	40	KHAB	biogenic
Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N(C)CC(=O)Nc1ccccc1Br	72139354	YUGQHAGCAFJQRP-UHFFFAOYSA-N	530.444	3.947	0	40	KHAB	
COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@H](O)[C@H]1OC(=O)c1cc(OC)c(OC)c(OC)c1	85641535	ULKKVMYTACUXQA-NHTQIRNSSA-N	564.635	3.508	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccccc3)N(NC(=O)c3cccs3)C2=S)cc1	97952113	FKLMIEMSUKMQNH-LJQANCHMSA-N	522.608	3.601	0	40	KHAB	
CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1	97963822	VRPPHROUSSAILC-SFHVURJKSA-N	530.603	3.968	0	40	KHAB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1	100284978	SUHOPSRFEKYFEH-XMMPIXPASA-N	529.622	3.851	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1cccc(OC)c1OC	100336967	AFLFZHQXRGQTBL-PIIWDFAUSA-N	559.623	3.527	0	40	KHAB	
O=C(NC1CCC(CC2CCC(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)CC2)CC1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O	100949235	FBWMFNAPIRDKSF-TULMXOGFSA-N	538.685	3.772	0	40	KHAB	
CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC(=O)OC)cc1	101181155	DMUPPCUJVSOHPP-DQSJHHFOSA-N	553.662	3.836	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1	101389080	VXSPMTRZHHSUEC-PCEYSVKOSA-N	533.588	3.602	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	107632280	RYZNEPFIFOUTMR-UHFFFAOYSA-N	565.736	3.994	0	40	KHAB	
O=C(N/C(=C\c1ccc(SC(=S)N2CCOCC2)o1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1	113560787	LTVMBAIJRKXPCJ-PLRJNAJWSA-N	620.753	3.833	0	40	KHAB	
COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1	114493652	LTTJGQBDGMNWHJ-SANMLTNESA-N	518.610	3.656	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	207306470	GGDYAXBPJXWONP-QTTRZTASSA-N	588.638	3.862	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222487123	BYUFPSGVCPKUBL-FDDCHVKYSA-N	524.083	3.691	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222533639	SQAFZSBYJXVXLZ-MUUNZHRXSA-N	547.652	3.986	0	40	KHAB	
COC(=O)c1cn(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c2ccccc12	222596682	DRYVMJSGJYEYTK-UHFFFAOYSA-N	506.536	3.735	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223012605	LSODQEUSMLMQQR-CQSZACIVSA-N	548.862	3.561	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223054386	RZXDVPQPNWGWOW-NRFANRHFSA-N	517.692	3.882	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223100348	BJPHOSAHUOXFFR-VWLOTQADSA-N	572.525	3.991	0	40	KHAB	
O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCCOc1ccc(F)cc1	223484820	LPZLPTIQFIMNSQ-UHFFFAOYSA-N	507.381	3.979	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](C(=O)NCc2cccnc2)c2ccccc2)cc1	223508558	BVXUYZHIJMNJOL-MGBGTMOVSA-N	644.750	3.576	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223962135	FOIKZNPSVAPSJJ-JOCHJYFZSA-N	554.109	3.847	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224026088	BQLVVYQYJPSPNY-IBGZPJMESA-N	536.094	3.899	0	40	KHAB	
Cc1cc(C)cc(N(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)S(C)(=O)=O)c1	224337420	NYBSEBYRVUZIQE-UHFFFAOYSA-N	585.748	3.863	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	224496601	INLLRZIANGKCIV-JOCHJYFZSA-N	509.672	3.838	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O	224761967	ROTUWTLIRKFFCO-UHFFFAOYSA-N	515.582	3.902	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224920301	KPSOFAXAMVPYKG-RUZDIDTESA-N	517.692	3.658	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225543884	NOKLDTMECGJKFB-INIZCTEOSA-N	591.899	3.653	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(-c3csc(NC)n3)ccc2OC)cc1C	226058124	VEXMFYAQFOVNAK-UHFFFAOYSA-N	504.634	3.827	0	40	KHAB	
Cn1cc(CCC(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCCCC3)C2)cn1	257278627	OCZDMSCWINXFQO-REWPJTCUSA-N	517.468	3.814	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCNc2ccnc3cc(Cl)ccc23)C1	260752620	ZCJFRIIUCAJKSC-SFHVURJKSA-N	517.051	3.834	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260821887	WREMCEOFXOTANH-LJQANCHMSA-N	566.120	3.989	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	260879726	NNNAMJCSFFCXIX-HHHXNRCGSA-N	579.719	3.779	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	261041604	YQTGXVVSUQRRAE-OALUTQOASA-N	538.508	3.590	0	40	KHAB	
CC(=O)Nc1cccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)c1	408581752	AHFQXBJGLHSQJL-JOCHJYFZSA-N	516.417	3.936	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	408608495	NHUCDWGRVWWLLA-UHFFFAOYSA-N	510.568	3.711	0	40	KHAB	
COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)cc2C1=O	408691458	ZYSNCFMGBTXIBD-UHFFFAOYSA-N	523.767	3.839	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)c(OC(C)=O)c(OCC)c4)c(=O)n32)cc1OCC	408952664	VMRCJOPUKOADMX-NLSXYFQYSA-N	645.528	3.902	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409030562	DVFZHRXZRPZQHI-DKOMQPSQSA-N	634.492	3.904	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1Br	409063827	ACEIUFZVPINOCK-PBJWJZLWSA-N	506.758	3.642	0	40	KHAB	
CC[C@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC	409123453	GIHRVGOHKZTTCJ-HNEYUBDGSA-N	513.410	3.530	0	40	KHAB	
CC(=O)N1CCCN(c2ncccn2)CCN(C(=O)c2ccc3nc(C)c(C)nc3c2)Cc2ccccc21	643555048	RNEWAFYFYBWEGD-UHFFFAOYSA-N	509.614	3.942	0	40	KHAB	
Nc1nc(CC(=O)N2CCC3(CCCCOC[C@@H]4CCCN4C(=O)c4ccccc4OC3)CC2)cs1	643571678	OXKBKJYPTOBCBJ-NRFANRHFSA-N	512.676	3.761	0	40	KHAB	
CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)CCn2nnc3ccccc32)Cc2ccccc21	643580303	UNPTXRRTSYOYQJ-UHFFFAOYSA-N	525.657	3.894	0	40	KHAB	
O=C1CN2CCN(S(=O)(=O)c3cccc(Cl)c3)C[C@@H]2COc2ccc(-c3ccc(F)cc3F)cc2N1	1772594678	JYKBJKWDEXKLLB-LJQANCHMSA-N	533.984	3.991	0	40	KHAB	
Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)c1ccc(Cl)cc1)n2Cc1cccc(Br)c1	829825	ZPKDSJSGGPHMTH-UHFFFAOYSA-N	519.808	3.863	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1	879218	JGJAOMXJQPXJKS-UHFFFAOYSA-N	513.645	3.683	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(OC)cc3Br)c(=O)n2[C@@H]1c1ccccc1OC	8438581	HGATVBOBFRRMAR-LYRGBEMXSA-N	587.492	3.977	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(F)c2)c1	9193580	JGCIJPXQZPRVCQ-KCWPFWIISA-N	517.561	3.649	0	40	KHAB	
Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Br)cc1)N([C@@H]1CCS(=O)(=O)C1)C3=O	12062824	ACGWBPWTYDQJHG-OXQOHEQNSA-N	502.386	3.905	0	40	KHAB	
C[C@@H](Nc1cc(Cl)ccc1N1CCOCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	12548994	CLQAFGJDJJSSEJ-GOSISDBHSA-N	507.056	3.790	0	40	KHAB	
O=C([C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)N1CCN(c2cccc(Cl)c2)CC1	26113263	JTNXIIAIJVOPFN-VWLOTQADSA-N	512.031	3.786	0	40	KHAB	
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)cc2)s1	97993278	LAXOHVGGFGDUMB-INIZCTEOSA-N	549.700	3.574	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1OC	100277573	LCKZJFFZZUOIJH-DFHRPNOPSA-N	609.083	3.977	0	40	KHAB	
Cc1ccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC2CCCCC2)c(C)c1	100294629	HPXOVZUIMSIBNA-JVKYNMQJSA-N	541.670	3.590	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2c[nH]c3ccccc23)cc1C	100325820	MCRBXGHMBHVDSC-KOSHJBKYSA-N	546.653	3.606	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NC4CCCCC4)[C@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NCc2ccccc2)cc1	100431118	SSUAGWZIDSHRDB-XJMVRYPSSA-N	557.691	3.544	0	40	KHAB	
C[C@H](NC(=O)[C@@H](C)OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)[C@H]1C[C@@H]2CC[C@@H]1C2	100889439	XFSINJHEMLPDRL-CPYOPQHUSA-N	528.627	3.745	0	40	KHAB	
COc1cccc(N2CCN(C(=O)CCc3nnc4n(Cc5ccc(C)cc5)c(=O)c5ccccc5n34)CC2)c1	101531232	AGFYGNAKRUYUPB-UHFFFAOYSA-N	536.636	3.691	0	40	KHAB	
Cn1c(=O)n2n(c1=O)[C@]1(Cl)C3(Cl)C4(Cl)[C@@]5(Cl)C(Cl)=C(Cl)[C@@]4(Cl)[C@@]1(Cl)[C@@]5(Cl)[C@]23Cl	104285346	MOWCYPHLWHFRKH-OJENFQRISA-N	587.716	3.755	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	106226929	IAHJPENMUVHOHE-XSZPGNIMSA-N	552.649	3.611	0	40	KHAB	
CCOC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OCC)c(Cl)c3)CC2)cc1	222601983	FDYOFZNVRAYLCF-UHFFFAOYSA-N	509.024	3.884	0	40	KHAB	
COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCCO)cc1OC	223104913	LCCVFFXYFAJWNC-DEOSSOPVSA-N	511.018	3.648	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)s1	223333047	QPBDKIOOLFDGPS-UHFFFAOYSA-N	506.631	3.782	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223624194	BUAQNBFHRHTNSP-QHCPKHFHSA-N	547.718	3.972	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223732319	XAPNPILZXBRXKW-GOSISDBHSA-N	525.593	3.948	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223811957	LXAWWIVHHHZKRX-QHCPKHFHSA-N	505.656	3.878	0	40	KHAB	
COc1cccc(OCCNC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)c1	223831180	TWLOQLZUNIKDMS-UHFFFAOYSA-N	566.417	3.690	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223835910	BHOBMHXKXQHLAP-INIZCTEOSA-N	500.448	3.557	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	224053566	QZDBIEXNNCSICE-QHCPKHFHSA-N	507.656	3.786	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224089788	SHLAUGRQMIKFDF-QGZVFWFLSA-N	514.475	3.949	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224725715	XFGFAEOEPIFENQ-BULFRSBZSA-N	530.463	3.566	0	40	KHAB	
COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1	224974296	QACBGRDCCFLYRJ-IBGZPJMESA-N	536.094	3.835	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225216328	MHJNFOSMSJMLCN-HXUWFJFHSA-N	579.561	3.928	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	225533077	HWQKPGUCVMTYDO-AREMUKBSSA-N	521.683	3.764	0	40	KHAB	
O=C1CCCN1Cc1ccccc1CNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1	225750097	YEBWHRNNNMNKDE-UHFFFAOYSA-N	507.637	3.712	0	40	KHAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(CC(=O)N2CCCC2)cc1	226007900	CENHFAGENNWNNV-UHFFFAOYSA-N	509.603	3.820	0	40	KHAB	
COC(=O)[C@H]1CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2cc(C)ccc2OC)c2ccccc2O1	226057620	VNFVCXWPTIIXCT-XMMPIXPASA-N	575.039	3.828	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260713686	DUTNNUCWYNCTIY-JOCHJYFZSA-N	517.692	3.800	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	260852361	FEIYQVXEFISYMR-HHHXNRCGSA-N	567.708	3.635	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	260981957	OEHFBYMPSJWEEC-YADHBBJMSA-N	517.692	3.882	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)cc1	408533244	QDUKRDOMROOLIH-UHFFFAOYSA-N	516.023	3.660	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1	408592217	KSYVSERLUZTYSB-KRWDZBQOSA-N	528.583	3.547	0	40	KHAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1	408672802	XBASYZHLVRFOBC-ZDUSSCGKSA-N	557.228	3.994	0	40	KHAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)c(OC)c1	408980367	VWPXHQGRAWRBNV-ZJTZAHLKSA-N	571.655	3.908	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	409154182	JZSJUPRUGMKHCY-YJADQXIJSA-N	544.576	3.807	0	40	KHAB	
O=C(CN1CCCCCOc2ccccc2N(CC(=O)N[C@H](CO)Cc2ccccc2)c2cncc(c2)C1=O)N[C@H](CO)Cc1ccccc1	643584840	KZPUNBWVNXQXMN-LQJZCPKCSA-N	679.818	3.664	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc(F)cc1	1811729	DPORHRQEWRMFEX-YMSBRDKKSA-N	532.549	3.896	0	40	KHAB	
O=C(Cc1ccccc1)Nn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccccc2c1=O	2971520	YRFCICGSYIHXEG-UHFFFAOYSA-N	503.971	3.663	0	40	KHAB	
CN1C(=O)c2ccc(C(=O)O)c3c(-c4ccc5c6c(ccc(C(=O)O)c46)C(=O)N(C)C5=O)ccc(c23)C1=O	4016085	GIILMJRSARDEKR-UHFFFAOYSA-N	508.442	3.508	0	40	KHAB	
Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)c1	6442252	PNOAJLQRGNVTAR-XMMPIXPASA-N	501.566	3.872	0	40	KHAB	
CCC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6501382	ZWSZTLGUVUNNFQ-HSZRJFAPSA-N	520.634	3.614	0	40	KHAB	
O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN=C1SCc1ccc(Br)cc1	11757697	BHOYHMMILQQZSL-UHFFFAOYSA-N	508.463	3.979	0	40	KHAB	
CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN(C[C@@H]3CCCO3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21	12877576	MURJECYAIWICQH-LJNDWVFPSA-N	503.599	3.786	0	40	KHAB	biogenic
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c(OC)c1	13028759	LEGRGHNODXOPDX-DWACAAAGSA-N	535.645	3.646	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(F)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O	13495047	XBUKSHGDJIDPEQ-QHCPKHFHSA-N	506.582	3.987	0	40	KHAB	
CN1CCN(C(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(Br)cc4)ccc3s2)CC1	13584549	JVGRYGVOKFBAMH-UHFFFAOYSA-N	508.463	3.877	0	40	KHAB	
CC(C)CCCn1c(O)c([C@@H]2c3ccccc3Oc3nc(O)n(CCCC(C)C)c(=O)c32)c(=O)[nH]c1=O	18039712	LEZQFTRFGQNYHH-IBGZPJMESA-N	510.591	3.663	0	40	KHAB	
COc1ccc([C@@H](CC(=O)N2CCN(c3ccccc3OC)CC2)N(C)S(=O)(=O)c2ccccc2)cc1	19936173	DEUUJONPMFMXHP-AREMUKBSSA-N	523.655	3.805	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)cc3)S(C)(=O)=O)cc2)c(C)c1	20060699	JMZIFMHMBDCPSP-UHFFFAOYSA-N	505.593	3.648	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1	59652331	OSAKBZYYHNAUIE-UHFFFAOYSA-N	537.638	3.700	0	40	KHAB	
COc1ccc(OC)c([C@H](C(=O)NCc2ccccc2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	100363081	HZGZBTRUOVEILP-RNWIMVQKSA-N	543.624	3.514	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1	101108039	UVEMAROZZPMCTC-ZVJSOJQNSA-N	548.599	3.821	0	40	KHAB	
CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2CCCC[C@H]2C1=O	102777703	AOGBHEKSXGXMMG-KFKAGJAMSA-N	542.610	3.646	0	40	KHAB	
O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1	103060558	WHJNHOFUOPGNFN-UHFFFAOYSA-N	530.364	3.814	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)OCC(=O)c2cccc(Br)c2)C(C)C)c1	103135672	UFEYVGLDDXRKHO-JOCHJYFZSA-N	553.475	3.660	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C/c3ccc(OC)c(OC)c3OC)c2=O)=N1	103828243	WNSOXGGHYGBSLG-XSZPGNIMSA-N	582.675	3.622	0	40	KHAB	
COC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n12	103902221	DXYFVPSVCTYQKT-NXWWSUGWSA-N	506.967	3.772	0	40	KHAB	
CCOc1cc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCN(C)CC2)cc(OCC)c1OCC	105302543	NHBBPVPAXOUTBZ-UHFFFAOYSA-N	544.674	3.548	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222732714	OSHUHAMRTFCXAO-HXUWFJFHSA-N	558.484	3.820	0	40	KHAB	
CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)n2)cc1	223001507	OYLBLEIUTBOKOB-UHFFFAOYSA-N	535.007	3.713	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	223020489	QFBQXIWGIMEDFR-DEOSSOPVSA-N	511.619	3.883	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223215965	TZQRHTBZHAHPOD-HHHXNRCGSA-N	554.688	3.523	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223635782	FZFSARSLFQRPSZ-RUZDIDTESA-N	515.676	3.687	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223646859	RPWFVMDPLWYSPS-JOCHJYFZSA-N	533.691	3.500	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224601425	UUFMBVGSAUFLAF-NDEPHWFRSA-N	584.714	3.613	0	40	KHAB	
Cc1cccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccc(Cl)cc2)c1	224722378	OFXUHFRZNGFYMD-UHFFFAOYSA-N	528.074	3.992	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224938560	CRLGTAMESUORHX-QFIPXVFZSA-N	529.703	3.944	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225150055	HEQJMFRGPQUBQN-QFIPXVFZSA-N	512.047	3.887	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1ccc(I)cc1	225534702	POJYUAHNHAUDHC-UHFFFAOYSA-N	560.464	3.840	0	40	KHAB	
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)s2)c1	225856505	NSDQAKDLIQRBMN-UHFFFAOYSA-N	511.551	3.629	0	40	KHAB	
CCOc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)N[C@H](C)C(=O)O)S2)cc1	252445523	UFPFQJKZKGHBMR-XGRCMKMKSA-N	508.600	3.522	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	260769068	VXMCCYXTTKCYQJ-HHHXNRCGSA-N	537.682	3.546	0	40	KHAB	
CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NC[C@@H]1COc3ccccc3O1)O2	260892925	FKSIILAWCSAKOG-FQRUVTKNSA-N	522.623	3.897	0	40	KHAB	
CS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)CC1	408571709	DAJKKTCEFKCZFN-WYMLVPIESA-N	510.641	3.555	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N1CCN(C/C=C/c2ccccc2)CC1	408598008	YRRZGKVWXTXCIG-JXMROGBWSA-N	531.678	3.983	0	40	KHAB	
Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Br)cc4Cl)cc3C2=O)s1	408680658	DMLWEYZJMNELPU-UHFFFAOYSA-N	535.763	3.859	0	40	KHAB	
CCOc1ccccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	408688135	WFONUCLWMOBNAA-PITOCHARSA-N	524.573	3.848	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(I)c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408726708	PCNXLOOIVIEKBA-IDQDRXHYSA-N	685.334	3.888	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC(C)C)c(=O)n2[C@H]1c1ccc(F)cc1	408808072	DSGLNEWXDQUFNV-CVGPFBNFSA-N	510.587	3.733	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2Cl)cc1	409027364	BFAPPAHBBREILL-UHFFFAOYSA-N	542.057	3.917	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(NC)c(I)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409040263	HPPHPRBPPFFSDE-APHAYPQZSA-N	817.440	4.000	0	40	KHAB	
CCOc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OCC(=O)O)cc3Br)N(C)C2=S)cc1	409042883	LEOSDVPCTLJGHP-MFOYZWKCSA-N	521.389	3.924	0	40	KHAB	
CCc1ccc(N2C(=O)/C(=C/c3cc(I)c(O)c(OC)c3)N(CC(=O)OC)C2=S)cc1	409061319	CWVIFKIMJPPVOQ-YVLHZVERSA-N	552.390	3.715	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c2=O)=N1	409117718	MHJQCWZQFGLDJD-FEYWKWKCSA-N	527.005	3.850	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	409153141	KVQKCVJVMOCQAM-CWJUKMOQSA-N	640.158	3.860	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)c(Cl)c2)n1C	409364289	WZUOVVLXXUZWPL-UHFFFAOYSA-N	508.387	3.569	0	40	KHAB	
O=S1(=O)C[C@@H](NCc2ccccc2)[C@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)C1	575424672	VHIGDFRQSJWSDN-DNQXCXABSA-N	549.512	3.595	0	40	KHAB	
O=C(c1cc(COc2ccccc2F)on1)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1	643554716	KMLTXDIYONOBQK-MUUNZHRXSA-N	523.561	3.526	0	40	KHAB	
C[C@@H]1Cc2cc(CNC(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)ccc2O1	643558324	IGENAFRYTVNQIR-JOCHJYFZSA-N	505.659	3.630	0	40	KHAB	
COc1ccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5ccc(C(C)(C)C)cc5)c4[nH]3)CC2)cc1OC	1324727	WEPJQYCKLUVUGC-UHFFFAOYSA-N	530.629	3.897	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2162644	SQMANVZIACNFHD-NKYAOSOXSA-N	570.623	3.682	0	40	KHAB	
Cc1cc2oc(=O)cc(CC3(Cc4cc(=O)oc5cc(C)c(C)cc45)C(=O)N(C)C(=O)N(C)C3=O)c2cc1C	3323982	LAAFVNKFIVKUOL-UHFFFAOYSA-N	528.561	3.955	0	40	KHAB	
COc1cc(CN2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc(Br)c1O	9849642	JKCIVGSTMFCZHF-UHFFFAOYSA-N	502.453	3.720	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1ccc(F)cc1	12473106	QYKQXWSAKIKWPS-JOCHJYFZSA-N	527.622	3.831	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2cc(C)cc(C)c2)cc1OC	13647734	ADBGCIIMNGNGLC-UHFFFAOYSA-N	517.692	3.754	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22871763	XIZVPYSVPAVRMB-GDLZYMKVSA-N	549.635	3.507	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1	44857244	GYQLBLCRUZFQNY-UHFFFAOYSA-N	523.655	3.811	0	40	KHAB	
CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1	59522868	BNXDHNMSJZHFIJ-UHFFFAOYSA-N	531.660	3.567	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccs2)c1N	100290953	ZMLFZVODRMTIPL-RDTXWAMCSA-N	553.588	3.588	0	40	KHAB	
Cc1ccc(S(=O)(=O)NC(=O)NC[C@]2(C)C[C@H](NC(=O)NS(=O)(=O)c3ccc(C)cc3)CC(C)(C)C2)cc1	101086463	KIILCZVZZVRIKB-FQRUVTKNSA-N	564.730	3.564	0	40	KHAB	
CCOC(=O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3cccc([N+](=O)[O-])c3)[C@H]3C=CC=C[C@@H]3C2=O)cc1	103876112	NFKGECZWZCCZNB-WKPNYCCLSA-N	507.524	3.838	0	40	KHAB	
CO[C@@H]1[C@H](OC(N)=O)[C@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	104996648	YJQPYGGHQPGBLI-RRYSNUMESA-N	612.632	3.627	0	40	KHAB	biogenic
Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)c3ccccc3I)nn12	105304043	ANBODOZASWOFQT-UHFFFAOYSA-N	520.381	3.893	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	105498685	MZTGQBHZOZHPNU-CVGPFBNFSA-N	587.492	3.977	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@]4(CN([C@@H](c5ccc(Cl)cc5Cl)c5nnnn5-c5c(C)cccc5C)C(=O)[C@H]24)O3)CC1	150397774	XXYCGVNNGXOORK-OAZJMRCISA-N	666.566	3.758	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	223207557	WKTRLBLGHBTBTJ-RUZDIDTESA-N	571.671	3.900	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)sc2c1CCCC2	223213712	KSVSSTHAPVOLNC-UHFFFAOYSA-N	522.645	3.760	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223516384	UFMYIAVUGPJTOL-AREMUKBSSA-N	602.551	4.000	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223694030	PEMJOGHUJXQSQZ-QHCPKHFHSA-N	513.660	3.643	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1	223777210	HCBNIVOJAFWITR-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)cc2C)c2ccc(F)cc2)cc1OC	223847214	XPXHUJJKLLMPJB-UHFFFAOYSA-N	516.591	3.850	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224175955	SALCDVPXQDBVSZ-VWLOTQADSA-N	517.692	3.883	0	40	KHAB	
C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	224408828	CINOXMKBDZXIJT-KRWDZBQOSA-N	612.092	3.883	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(C)c(C)c3)Oc3cc(C)ccc32)cc1	224520177	ZZKRUZJAXXHDFO-SANMLTNESA-N	510.612	3.772	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224615174	XSUULNJIBDWLRB-SANMLTNESA-N	627.760	3.902	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3CN3CCCC3)Oc3ccccc32)cc1	224789639	RLHOZHSKIHECIW-MHZLTWQESA-N	521.639	3.564	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225084416	JAKDYBRNBJQJQP-HXUWFJFHSA-N	524.481	3.549	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225242317	SGBIXTBBAOWMAN-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	225558933	OTEJKNSMDFSSKD-MHZLTWQESA-N	521.683	3.764	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)s1	225846604	WMHBLNKQVJANLZ-UHFFFAOYSA-N	541.076	3.907	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)C1CCCCC1	226040712	YAFPCLRDILCJME-UHFFFAOYSA-N	526.080	3.624	0	40	KHAB	
O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2c(F)cccc2F)C1)N1CCOCC1	257297730	RIPYVKVQGKBCBA-DEOSSOPVSA-N	529.005	3.717	0	40	KHAB	
O=C(COc1ccccc1F)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1	257314567	UXMMYXRRLVHPII-UHFFFAOYSA-N	504.986	3.795	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)cc1	260724049	IDECDFKQXANWOO-JOCHJYFZSA-N	581.691	3.604	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	260923730	UKCPRGPRXWRPRY-ROUUACIJSA-N	524.481	3.547	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260939158	IOBCRJZFVAWTMP-GOSISDBHSA-N	585.508	3.698	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260968277	LZKIBYLPBQUJSK-OFVILXPXSA-N	575.728	3.735	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(I)cc3)C2)cc1	408557487	NAUBIHQNJUZNNZ-OAHLLOKOSA-N	514.385	3.729	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3ccc(Cl)cc3)n(NC(=O)C(=O)Nc3ccc4c(c3)OCO4)c12	408609376	RDGUTCUJFJKFQG-UHFFFAOYSA-N	506.902	3.993	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1OC	408624378	SZEKCMKSTHZMOI-UHFFFAOYSA-N	502.976	3.965	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(I)c1OCC(=O)O	408877056	PBBSVYXRUFZLJA-MFOYZWKCSA-N	600.362	3.967	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1cccc(OC)c1	408990730	LOXKVWXVACLFHQ-VFHYMGCCSA-N	512.587	3.650	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC	409098288	KVVYRYSPWWLLNP-XSZPGNIMSA-N	500.624	3.594	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C3\C(=O)Nc4ccc(C)cc43)c2=O)=N1	409114280	GSQQCYFBOYEZCR-QQYUXEJHSA-N	524.577	3.644	0	40	KHAB	
NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc1	409206714	WAVWUKKCSZEORR-APSNUPSMSA-N	524.780	3.642	0	40	KHAB	
CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1	409348929	QDRPXAMIPMLMOD-UHFFFAOYSA-N	511.604	3.533	0	40	KHAB	
Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(N(C)C)cc2)c1	409376378	AIFAAKAFTAFBOC-ZEQRLZLVSA-N	504.539	3.844	0	40	KHAB	
CN(C)c1ccc([C@H]2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)C2)nc1	643558473	NAXHNWGZQHDKMF-SANMLTNESA-N	547.744	3.857	0	40	KHAB	
CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)CCCS(=O)(=O)c2ccccc2)Cc2ccccc21	643566694	HVYFQVFWGXMJFL-UHFFFAOYSA-N	548.709	3.923	0	40	KHAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2cc(C(C)C)ccc2C)CC(=O)N[C@H](CC(C)C)C1=O	643579139	RKXSFHRYUVUMGU-RRPNLBNLSA-N	594.753	3.574	0	40	KHAB	
CCN1CCC[C@H]1CNC(=O)CN1CCCCCCOc2ccccc2N(CC(=O)NC[C@H]2CCCN2CC)c2cncc(c2)C1=O	643584473	BDMUSLDEUBYXJU-XZWHSSHBSA-N	647.865	3.816	0	40	KHAB	
COc1c(-c2nn3c([C@@H]4CCCN(S(C)(=O)=O)C4)nnc3s2)cc2ccccc2c1Br	1505838429	HZONPIUWUKUFBN-CYBMUJFWSA-N	522.450	3.916	0	40	KHAB	
O=C(CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccc(C(F)(F)F)cc1	2037879641	IRMPVRJZUUHPNI-HHHXNRCGSA-N	544.574	3.611	0	40	KHAB	
COc1cccc(N2CCN([C@@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3Cc3ccco3)CC2)c1	1381925	CMOKZGPITLBOJR-MHZLTWQESA-N	525.613	3.693	0	40	KHAB	
O=C(COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)Nc1cc(C(F)(F)F)ccc1Cl	3376819	ORCJTYCPCXBHSL-UHFFFAOYSA-N	500.882	3.972	0	40	KHAB	
COc1cc(OC)cc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccc(F)cc2)c1	3632575	CZUWSGGPEKKUGN-UHFFFAOYSA-N	528.591	3.541	0	40	KHAB	
Cc1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1	3994828	JORVRJNILJXMMG-OLNQLETPSA-N	703.836	3.866	0	40	KHAB	investigational
O=C(NC[C@H]1CCCO1)[C@@H](c1cccs1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	9193841	UBRPSXKJXKOMSU-CJFMBICVSA-N	507.591	3.697	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1	12479841	TWQMEAGCVBWJLY-QDPGVEIFSA-N	513.598	3.505	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	16740728	SXKHRUCRICEQJK-SRKIZSPNSA-N	518.513	3.547	0	40	KHAB	
CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccccc1OC)Cc1cc2cc(OC)ccc2[nH]c1=O	20109386	JRDNSJVSNHFQIY-UKILVPOCSA-N	518.618	3.864	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccccc2C)cc1	22316101	FBNLLBZQDCWHRR-HXUWFJFHSA-N	500.642	3.780	0	40	KHAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccc(F)cc1	22838942	WCYROWFQKKDZFL-UIOOFZCWSA-N	514.601	3.939	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59851878	AACHYQARZWQBRL-UHFFFAOYSA-N	583.732	3.698	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl	59930199	ZAGRLHGKWXFUQQ-RUZDIDTESA-N	586.110	3.701	0	40	KHAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccccc1C(=O)Nc1ccccc1	97980042	VNXQARSFJPCPDR-CVTTXWKISA-N	557.028	3.652	0	40	KHAB	
Cn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O	97987839	RCJTVGBZGRYFRR-UHFFFAOYSA-N	547.874	3.764	0	40	KHAB	
COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)cc1	98046000	PCYNKWCZNZLSDF-PKXQUSJVSA-N	536.592	3.983	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1	100772878	LYMXNSRLLOTYJX-LCNLMQJVSA-N	517.667	3.661	0	40	KHAB	
COc1cc2c(=O)n(Cc3ccc(C(=O)NC4CC4)cc3)c(=O)n(Cc3c(F)cccc3Cl)c2cc1OC	102524419	NEVODCJJDYYZJX-UHFFFAOYSA-N	537.975	3.962	0	40	KHAB	
CCOc1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc(OCC)c1OCC	102707261	NTBYYUDSFSRPBS-RUZDIDTESA-N	575.710	3.611	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	103518434	AQGVYFUTENMVJM-STEKTNRRSA-N	594.686	3.536	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222517646	QDWXZYDIBKLSJW-SQJMNOBHSA-N	517.692	3.800	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222650242	DWLCNDHAPLWSNL-INIZCTEOSA-N	500.448	3.540	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222675943	UVAOJHWRGIALEM-INIZCTEOSA-N	522.454	3.930	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)CC1	222751078	YBTIKKKXLLNDMY-UHFFFAOYSA-N	500.617	3.864	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	222820985	NNGUFGRYMXVVCK-HSZRJFAPSA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223059688	GGVAHWKSOSANPN-RBUKOAKNSA-N	552.093	3.947	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1	223061334	SMGVGYJOBUKNFQ-UHFFFAOYSA-N	527.690	3.597	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223080588	CTWYUCGOYSBRHP-SMCANUKXSA-N	656.201	3.675	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223420221	MIXFRSNJKKLRFU-OAQYLSRUSA-N	512.047	3.967	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223484323	SCQCVWSAQURJFE-SANMLTNESA-N	583.682	3.529	0	40	KHAB	
C[C@H](NC(=O)c1ccc(CN(c2ccccc2F)S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1	223885433	NBZCEQJXSVXDBE-KRWDZBQOSA-N	504.605	3.686	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	224071916	FYAGCHRCXLNAKE-HSZRJFAPSA-N	537.682	3.795	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224477884	HZYRAVJDRIFLGU-QFIPXVFZSA-N	517.692	3.739	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224645363	POUYHTRXCHZZAO-DEOSSOPVSA-N	501.693	3.957	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224746246	HMEUCGZRNDICGM-NRFANRHFSA-N	527.687	3.830	0	40	KHAB	
Cc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	224816011	UHWAGHALZKBMTD-SANMLTNESA-N	547.677	3.694	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	224828787	WYPKTVJDZLEFHA-FQEVSTJZSA-N	533.666	3.857	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225362871	AKXKYECGVGJJFA-RUZDIDTESA-N	559.729	3.769	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	225465666	XEJUITHZWAUNET-QHCPKHFHSA-N	537.682	3.974	0	40	KHAB	
CN(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1	225511659	URYGDTYQRVIGQU-UHFFFAOYSA-N	525.399	3.968	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	225556422	ONRBSTBXTFHQDM-SANMLTNESA-N	537.682	3.546	0	40	KHAB	
S=C(NC[C@H]1CCCO1)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCN(c3ccccc3)CC2)n1	225908841	VKAIZNIRXJADSO-AREMUKBSSA-N	558.756	3.595	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)S(=O)(=O)c2cc(C)ccc2OC)cc1	226059923	RJUOTSORVKTTQQ-UHFFFAOYSA-N	575.709	3.795	0	40	KHAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccc(Oc4ccccc4)c3)c3sc(=O)[nH]c3S[C@H]12	245225882	XYOJDILCFFZOTH-FUDHMVDRSA-N	534.615	3.787	0	40	KHAB	
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OS(=O)(=O)O)[C@@](C)(COS(=O)(=O)O)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	255220508	IYDFTWZTXDDZLY-NIZSJLHKSA-N	664.836	3.802	0	40	KHAB	biogenic,in-vitro
COc1cccc(CN(C(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260730567	JVJMDLSRZHFGIG-JOCHJYFZSA-N	517.692	3.800	0	40	KHAB	
CCc1ccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260769190	WSYXGMQYUOIPSX-GOSISDBHSA-N	538.508	3.721	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260847107	CPWGJEJZFXHDLT-GOSISDBHSA-N	538.508	3.719	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCCO2	261011454	GYSJCCXKLPRLKN-GOSISDBHSA-N	552.093	3.599	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	261125204	ZWODAIXVTKNWFU-CVEARBPZSA-N	560.461	3.825	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1	408673653	XIYJTNKRCQWTIC-YMTUYFJMSA-N	502.954	3.856	0	40	KHAB	
C[C@H](NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1ccccc1	408689112	YHYHOJVPKIRZFL-JYRQEBGWSA-N	508.574	3.688	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)OCC)c(OCC)c3)c2=O)=N1	408921580	CTWYIGKQYSPMIN-JQTKYWOZSA-N	608.713	3.928	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(O)c(OC)c4)c(=O)n32)cc1	409085845	OPCNOWKCJQJJFH-MKWGYRPRSA-N	527.602	3.597	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(C)n(C)c4C)c(=O)n32)cc1	409089664	NKEGFAVBCAOBAN-OCEWKHMESA-N	512.635	3.838	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3OC)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409090271	LVSXXXQTMIQCGW-SEXPAEGTSA-N	647.544	3.994	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)ccc1OC(F)F	409356206	FRQZKAWENMIIRN-MOSHPQCFSA-N	519.526	3.808	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)C2=O)cc1	409386223	LVPBTHSTDYISNC-BKUYFWCQSA-N	574.453	3.670	0	40	KHAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccccc5)ccc41)CC[C@@H]3O)N(Cc1ccsc1)C2	514287560	LUBWFASCKBWTIL-INWNYEGYSA-N	561.704	3.595	0	40	KHAB	
COc1cccc(CN2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(-c5ccccc5)ccc4C(=O)N3)CC[C@@H]2O)c1	514287679	XYRQIVBGMXGNPO-CXZYXPOOSA-N	585.701	3.542	0	40	KHAB	
CC(=O)N1CCN(Cc2ccc(OCCn3ccnc3C(C)C)cc2)C[C@](O)(COc2ccc(C)cc2)C1	585281174	WZYFEMIINXGQBQ-SSEXGKCCSA-N	520.674	3.868	0	40	KHAB	
CN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)COc3ccc(F)c(Cl)c3)CCO2)C1=O	643556875	OPODKCBNQBBQJI-SANMLTNESA-N	504.986	3.719	0	40	KHAB	
COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CCc2c(C)nn(C)c2C)Cc2cc(F)ccc21	643572293	GLIJUYCHQMIZEI-UHFFFAOYSA-N	529.701	3.869	0	40	KHAB	
COc1ccc(NC(=O)CN2CC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)cc1Cl	1615125762	GYQRSZJDHYEPKI-WIRXVTQYSA-N	609.167	3.968	0	40	KHAB	
Cc1ccc(-n2c(=O)c3c4c(sc3n3c(S[C@H](C)C(=O)N5CCOCC5)nnc23)CO[C@@H](C(C)C)C4)cc1	1254239	SIQKUFFXLJMGAJ-YLJYHZDGSA-N	553.710	3.840	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3cccc(OCC(=O)O)c3)c2=O)=N1	2049576	QVTNZDVTESHULI-IBYCJETLSA-N	560.031	3.991	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)N3CCc4ccccc4C3)cc12	2956607	AEKTVNCEQBICFE-SFHVURJKSA-N	520.636	3.679	0	40	KHAB	
COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCCc4ccccc4)C(=O)N23)c1	2968710	CWXAXABECXGGAN-XMMPIXPASA-N	541.633	3.775	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)[C@@]3(N[C@@H](C)[C@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@H]43)c3ccccc32)cc1	8439653	SHKVOZPHCCIAOL-UXEIAUOOSA-N	573.447	3.736	0	40	KHAB	
Cc1onc(-c2ccccc2Cl)c1C(=O)NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21	9016731	ORNZPTXRKAXHDG-UHFFFAOYSA-N	506.925	3.827	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)S(C)(=O)=O)cc1	9113287	XBMVJXGDGMNKTG-UHFFFAOYSA-N	517.629	3.518	0	40	KHAB	
Cc1ccc(N2C(=O)CS[C@]23C(=O)N(CN2CCC4(CC2)OCCO4)c2ccccc23)cc1Cl	12462301	FFBIWQRJPXKFAF-RUZDIDTESA-N	500.020	3.724	0	40	KHAB	
CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)cc2)cc1	12526261	SJBRNPKDULJKAM-QHCPKHFHSA-N	513.641	3.555	0	40	KHAB	
Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1	20097852	PWSXOMKWLONTQU-HSVJZKSBSA-N	501.624	3.692	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1	22229086	BLUGWOLAJKJZRF-UHFFFAOYSA-N	505.946	3.687	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1	22246923	HXAOKTPAQKWIFJ-XMMPIXPASA-N	528.074	3.895	0	40	KHAB	
CC(C)(O)CC[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	38140886	GHZYCHXISZLQFT-YSKWRSNWSA-N	584.750	3.719	0	40	KHAB	biogenic
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccc(Cl)cc2)cc1OC	59986221	DSXCHGBVLMXOTK-QGZVFWFLSA-N	567.085	3.833	0	40	KHAB	
COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCC(=O)N[C@@H](c3ccccc3)C(C)C)nc2c1	62564022	IWCDRNIUEAMHTK-HYBUGGRVSA-N	509.628	3.968	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1	100288816	WOKLIDARRALLRN-NRFANRHFSA-N	528.034	3.933	0	40	KHAB	
COc1cc(OC)cc([C@H](NC(=O)[C@H](c2ccccc2OC)n2nnc3ccccc32)C(=O)NC2CCCC2)c1	100455911	DBACSKSMJDNLNU-NSOVKSMOSA-N	543.624	3.963	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCC(=O)N1CCOCC1	106682625	SUGDNDGTBTUAMA-BKUYFWCQSA-N	502.976	3.823	0	40	KHAB	
CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	150398035	BDLARIQIBCQXJC-DCMFLLSESA-N	650.736	3.747	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222599737	GNQORBMKNNZNIT-QHCPKHFHSA-N	566.120	3.989	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2OC)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1	223007053	CBINTTJBKVVLTN-NDEPHWFRSA-N	581.735	3.882	0	40	KHAB	
COCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223251393	YQSRGGVAJWMJBV-HKBQPEDESA-N	607.773	3.861	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2Cl)c2ccc(F)cc2)cc1OC	223846105	HCFQMCRMKNMKNB-UHFFFAOYSA-N	522.982	3.887	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223848782	DPWBUTNIPRBYQU-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
COCc1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223857344	VMJFJKFTCPZQIH-UHFFFAOYSA-N	530.599	3.701	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224464906	MGVDHSPYSAPJIQ-OAQYLSRUSA-N	572.511	3.864	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224576020	MRHPBPKXDFAPRG-SANMLTNESA-N	601.697	3.990	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224891186	OETOWCBQJFJVPC-XMMPIXPASA-N	517.692	3.658	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225086342	UAGLQPPOVKVGBO-AREMUKBSSA-N	528.719	3.864	0	40	KHAB	
COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(CCCN3CCOCC3)c2C)cc1	225211603	UJGNFZONJNYVQP-URLMMPGGSA-N	562.740	3.984	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225413682	YSQINUBVUOORNM-NHCUHLMSSA-N	533.691	3.582	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	225555930	KWSCWQJOAWHJRJ-HHHXNRCGSA-N	521.683	3.764	0	40	KHAB	
COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1	225684286	FCTFVXXQSLGZKM-QHCPKHFHSA-N	537.682	3.875	0	40	KHAB	
CCn1nc(C(C)C)cc1C(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1	257222284	DSRYSAHBHYBGOM-HHHXNRCGSA-N	500.615	3.716	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260779165	KAUNKKJIOPGLIA-XMMPIXPASA-N	517.692	3.746	0	40	KHAB	
COC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1	408584449	PVFJOUZLLFSOOY-OAQYLSRUSA-N	517.401	3.764	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)sc2c1CCN(C)C2	408606593	KZIJULPLMIPZNH-UHFFFAOYSA-N	527.668	3.973	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1C(=O)N1CCCC1	408714885	RTIBIRXDJNVSJH-UHFFFAOYSA-N	538.698	3.703	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3cccc(Br)c3)c2=O)=N[C@H]1c1ccc(OC)cc1	408730752	HPBHIBSXEXCCQJ-FNGUVFISSA-N	513.413	3.678	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1ccc(OCC)cc1	408864662	YBUNDKIRKVNSSY-HMXFMCBNSA-N	594.693	3.525	0	40	KHAB	
CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCC(=O)Nc1ccccc1OC	409009132	BPKJSHJEHJJRCG-IWIPYMOSSA-N	501.564	3.882	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)OC)c(I)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409031030	GINQZGNMFRNMCX-NRBGUCFGSA-N	706.555	3.751	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(NC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409031609	HNFAYCLLRSIYPJ-QARYAGPDSA-N	549.649	3.553	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC(C)C)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032666	MGHTVLJWZDEZDM-RBXKPUFLSA-N	624.712	3.545	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)c(OCC(=O)OC)c(I)c3)c2=O)=N1	409041362	ZYRHQEMENFFFCU-LPRAYXGFSA-N	697.345	3.717	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	409162336	UNSRNPRGXRGHMM-UGUGFTGJSA-N	552.052	3.586	0	40	KHAB	
CCOC(=O)[C@@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br	409400032	NFHZQTAOUXUHOZ-WIWNTQSISA-N	555.765	3.905	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3nc(CC(N)=O)cs3)c(=O)cc1[C@@H](NC(C)=O)CC2	604405302	QOEITKUYVDFLIP-GMAHTHKFSA-N	655.799	3.520	0	40	KHAB	biogenic
Cc1nccc([C@]2(C)CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)C2)n1	643558522	OCQZYKZMTWJYSF-SSEXGKCCSA-N	533.717	3.669	0	40	KHAB	
COc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2NC(=O)c2cccc(F)c2)cc1	720157	IBRQSQHZMJYWDR-JOCHJYFZSA-N	506.559	3.506	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O	1375306	OUCSGSPYXHIUIO-XMMPIXPASA-N	506.582	3.987	0	40	KHAB	
CC(C)[C@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	1418918	GKJGMIWLJLFMHN-AREMUKBSSA-N	503.534	3.991	0	40	KHAB	
O=C(CSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1)N1CCN(CCO)CC1	6154175	CTIZCHYSTCRTLX-UHFFFAOYSA-N	612.756	3.658	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N	6462211	SGYLTLXTSIZLRR-QFIPXVFZSA-N	523.659	3.564	0	40	KHAB	
COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccc(OC)cc2)cc1	9933928	CGJFGHMFECCFSZ-DEOSSOPVSA-N	517.538	3.857	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N	12473441	ORNBWXYMNMYGQH-OAQYLSRUSA-N	513.570	3.939	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	12481157	HGOOHPUTSQHNQT-HOFKKMOUSA-N	519.552	3.775	0	40	KHAB	
CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2cccs2)cc1	12482680	ZLFCQHWBIATCNR-RLWLMLJZSA-N	519.627	3.961	0	40	KHAB	
Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(C)(=O)=O	14413315	XANCNEYHOYDMOE-UHFFFAOYSA-N	527.668	3.998	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)c(C)c1	19856570	SLIQLSCIFFVLRZ-UHFFFAOYSA-N	527.668	3.922	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)c(Cl)c1	19941181	XACCVNWCEGDFLY-NOSOEOKASA-N	513.994	3.642	0	40	KHAB	
O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1ccc(Cl)cc1)Nc1ccc(F)cc1	19941268	QHALFXPGTDHDDA-UMSFTDKQSA-N	508.015	3.648	0	40	KHAB	
COc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC	22253636	BEAUTOLDEZCOLB-UHFFFAOYSA-N	523.655	3.628	0	40	KHAB	
CCOC(=O)c1oc2nc(C(C)C)c3c(c2c1NC(=O)CN1CCN(C(=O)OCC)CC1)CCCC3	36338848	MWGYIGVOZNVXRF-UHFFFAOYSA-N	500.596	3.719	0	40	KHAB	
COc1ccc([C@@H](C)NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	59853168	BJPFMFABDYKHIC-GOSISDBHSA-N	544.626	3.802	0	40	KHAB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@@]21C	70670215	UOYVQDADFDNDIO-AGXVFDLRSA-N	593.677	3.897	0	40	KHAB	
CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc3c(c1)OCO3)CCC2)[C@H]1CCS(=O)(=O)C1	97979790	RRRNBICCCUYZDH-ACSPXDACSA-N	548.617	3.643	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1	100429200	IHJZLLOFNZBQOA-XMMPIXPASA-N	529.640	3.521	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)cc1	100626387	FUYUHQMUTALUKJ-IADCTJSHSA-N	559.623	3.527	0	40	KHAB	
COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc(Br)c(Cl)c3)n2C)cc1	101028436	HTTHPOAUTQPBML-UHFFFAOYSA-N	538.855	3.943	0	40	KHAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)Nc2ccc(S(C)(=O)=O)cc2)ccc1Cl)C(=O)NCC1CCCCC1	102975550	GQBYSTKPAVUEDV-INIZCTEOSA-N	557.090	3.786	0	40	KHAB	
O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(F)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1	102994364	ZZSGBSGZJDUOHN-UHFFFAOYSA-N	521.448	3.880	0	40	KHAB	
CC(=O)O[C@@H]1[C@H](OC(=O)c2ccc(C)cc2)[C@H](COC(=O)c2ccc(C)cc2)O[C@H]1n1ccc(O)nc1=S	103004594	PMFZESFCGSFNDS-MZURWIMNSA-N	538.578	3.847	0	40	KHAB	
C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1	103072727	SWAJLUKXPUSHFN-RBUKOAKNSA-N	548.690	3.745	0	40	KHAB	
COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCC(=O)N(C3CCCCC3)[C@@H]3CCS(=O)(=O)C3)nc2c1	103116624	DTCXTASYAUROJD-XMMPIXPASA-N	597.759	3.866	0	40	KHAB	
C[C@@H]1[C@H](c2c(F)ccc(F)c2F)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F	141657414	QIVUCLWGARAQIO-OLIXTKCUSA-N	603.523	3.948	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222564034	WDXSYTDREZVSKT-FQEVSTJZSA-N	544.073	3.848	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	223168407	MVMZKAUKOLWABI-IBGZPJMESA-N	500.448	3.621	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](Cc2ccccc2)C(=O)NCCCOC)cc1	223233789	NZRCLIHOTFMPAM-PMERELPUSA-N	595.762	3.719	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223441436	KFWCNZUOCYULKP-MHZLTWQESA-N	553.681	3.594	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223498335	XIYAYBPIAKVNKC-QFIPXVFZSA-N	527.609	3.848	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223813459	ZNSWEAPNGYZHAY-DEOSSOPVSA-N	505.656	3.878	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(I)cc1	224511061	WCWRNWZNVSVAIE-GOSISDBHSA-N	508.400	3.902	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	224635954	BXAZYTBTPSRMOQ-QFIPXVFZSA-N	523.655	3.834	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(I)cc2)[C@@H](C)C(=O)NC(C)C)cc1	225679341	RRKLWACKKUSTLE-INIZCTEOSA-N	510.372	3.621	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	225691630	FFQBJNPSRMGCNY-OAQYLSRUSA-N	501.693	3.735	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	260922095	GTQPYLYWKZLYAG-VXKWHMMOSA-N	509.672	3.980	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	260926049	HDHWKYWZIPGUTR-VXKWHMMOSA-N	517.692	3.882	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	261049459	ZVEHDVDCQHVQJG-SFTDATJTSA-N	517.692	3.917	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1	408630416	UFKQPINCLXWECN-UHFFFAOYSA-N	546.045	3.949	0	40	KHAB	
CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)cc1	408653621	JBJUQGZMGJBGFT-KRWDZBQOSA-N	517.376	3.777	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1	408671308	UCJNZYNBNWEJNM-ONDOQCJMSA-N	502.954	3.856	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c2)cc1	408690004	SZEJHAJOCGBZAE-JJEOQYAHSA-N	506.555	3.975	0	40	KHAB	
CCOc1ccc(C(=O)Nc2ccc(I)cc2)cc1S(=O)(=O)N1CCCC1	408699006	UDVPFVBIRDLALF-UHFFFAOYSA-N	500.358	3.727	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(O)c(OCC)c3)c2=O)=N[C@@H]1c1ccc(Br)cc1	408732520	WFRYDMTUVQBOCL-VLOXRPPESA-N	543.439	3.774	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408828933	NHJBILVBBCXPSK-JKALPCAWSA-N	550.942	3.919	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)cc1OC	408920869	QIONLAQVPMYFIV-UHFFFAOYSA-N	547.655	3.526	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408943929	ZSCLJMXWJXDRLY-NFYDWNOTSA-N	675.554	3.529	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(=O)(=O)c2ccccc2)cc1OC	409029170	YSENACMYBSPLET-UHFFFAOYSA-N	523.611	3.774	0	40	KHAB	
Cc1cccc(COc2c(I)cc(/C=C3/NC(=O)NC3=O)cc2I)c1	409044995	XAKZBEHTWFXNGW-OVCLIPMQSA-N	560.129	3.964	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(Cl)cc1	409091791	USGVBBHXNCKGRU-XPCGLTFESA-N	526.058	3.774	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409098861	QVZDURPVIVNANA-WLGHQHAYSA-N	556.084	3.783	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1cc(Br)ccc1OC	409115303	LQTJVLSKXFLUOM-NHFXJNLRSA-N	588.867	3.545	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)ccc1OCC(=O)OC	409164069	CBRSXGZOFVKFFC-KEBDBYFISA-N	562.984	3.752	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	409171168	YJVISBKEZZCQHO-HJSGWNAJSA-N	683.783	3.581	0	40	KHAB	
CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1OC	409197376	DCKJFPNXFLSBPE-KQWNVCNZSA-N	511.600	3.996	0	40	KHAB	
COC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1I	409239344	MDPSDNAWMXILNS-RQZCQDPDSA-N	632.192	3.849	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409269471	CBEPGQMVTSMLMG-CINCIDGWSA-N	551.665	3.645	0	40	KHAB	
Cc1nnc(-c2ccc(C(=O)N3CCC4(CCCCNC(=O)c5ccccc5OC[C@@H](C)NC4=O)CC3)cc2)o1	643560971	QXEMCBSDUSCASQ-HXUWFJFHSA-N	545.640	3.765	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@@H](C(=O)NCCOc2ccccc2)NC(=O)c2ccccc2OCCCCCCNC1=O	1615159620	OAAZRAYGRVBTEY-AFEGWXKPSA-N	713.876	3.698	0	40	KHAB	
Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@H]1c1c(C)nn(C)c1C	2788204	CRZOLSVNWPMZBE-NVGWLYTESA-N	502.615	3.971	0	40	KHAB	
COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCc4ccccc4OC)C(=O)N23)c1	2968498	FJVDQUCKRMCEQE-QHCPKHFHSA-N	557.632	3.741	0	40	KHAB	
CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccccc1C(=O)OC	6078369	NDGXWUARBBWTRS-UHFFFAOYSA-N	510.616	3.584	0	40	KHAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1	6134243	IEBQXAUKZOILGB-OAQYLSRUSA-N	513.595	3.522	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)cc1	7060971	PMFUWDYJNBWKHG-HYBUGGRVSA-N	552.682	3.537	0	40	KHAB	
CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1	9694818	PPXWVMMPPWQDRT-UHFFFAOYSA-N	523.036	3.636	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1	12473409	HDOOZRWKPLFJDF-JOCHJYFZSA-N	525.606	3.809	0	40	KHAB	
COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)CN2CCN(C(C)=O)CC2)[C@H]3c2ccc(OC)cc2)cc1	12643549	WEXUYLAVZMJNTA-UEPZHEIPSA-N	516.642	3.991	0	40	KHAB	
CCc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1	12694755	FCHBFUKTGCNHQU-UHFFFAOYSA-N	501.649	3.668	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)c1	12714473	GKPDBXICSNCLQQ-SANMLTNESA-N	515.570	3.858	0	40	KHAB	
CN1C(=O)[C@@H](C(c2ccc(-n3ccnc3)cc2)[C@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21	13113283	CCZINXZSLHCHIN-UIOOFZCWSA-N	504.546	3.907	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCc1cccc(C)c1)Cc1cc2cc(OCC)ccc2[nH]c1=O	13495962	SIJXWVWULQQTAO-AREMUKBSSA-N	532.645	3.981	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(C)C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	20481665	IQEPEBPJOOKIJI-UHFFFAOYSA-N	506.621	3.707	0	40	KHAB	
Cc1nc2sc([C@H](c3ccc(Br)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1	23157068	WTYNQLSGIZGLED-KRWDZBQOSA-N	502.394	3.708	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	60015842	GIGUAMNLFBIAMK-UHFFFAOYSA-N	531.656	3.524	0	40	KHAB	
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](CC(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712275	AVFBKEMEDHVKBB-ICIKWEMMSA-N	520.589	3.775	0	40	KHAB	biogenic
O=c1c(C(c2ccc(Cl)cc2Cl)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2	97949814	ZKIRKTJSOLTYAO-UHFFFAOYSA-N	525.439	3.690	0	40	KHAB	
CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(NC4=NS(=O)(=O)c5ccccc54)cc3)CC2)cc1	97982581	RRQCFMIRJDPOOF-UHFFFAOYSA-N	566.705	3.692	0	40	KHAB	
Cc1nn(C)cc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1	100307476	CEEYFBVAEVUUBI-HKBQPEDESA-N	632.791	3.871	0	40	KHAB	
CC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCN(C(C)=O)C4)cc1	101624811	HNQWNNUKTSPZBM-UHFFFAOYSA-N	536.635	3.937	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)ccc2OC)cc1	102994166	UXXIXYATTHLHMX-UHFFFAOYSA-N	559.666	3.932	0	40	KHAB	
COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)c1	105355976	MVEIRWCMNZFCHJ-UHFFFAOYSA-N	587.290	3.970	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1	138856130	HIZPDFMPIKOGKV-UHFFFAOYSA-N	512.559	3.965	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222599803	GNQORBMKNNZNIT-HSZRJFAPSA-N	566.120	3.989	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223236220	RRROTJJLNOJSSA-RBUKOAKNSA-N	596.544	3.708	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223341898	YDTRUQIWFHYVDX-IBGZPJMESA-N	500.448	3.621	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223342373	MWAUTRWRCMQASA-ATIYNZHBSA-N	547.677	3.694	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](CC)C(=O)NC)S(=O)(=O)c1ccccc1	223422551	GXKUOHKJODKJJB-VWLOTQADSA-N	553.681	3.843	0	40	KHAB	
O=C(NCCCO)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223453532	URZQQQHXOQDZLN-PMERELPUSA-N	581.710	3.812	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223799138	QOPOCFYKAYUYFL-KRWDZBQOSA-N	528.046	3.587	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224057801	JNDPULDSVAGGJH-IBGZPJMESA-N	536.094	3.899	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224219104	XGGVIGNPFYGALB-QGZVFWFLSA-N	514.475	3.949	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224541286	LBAASQUQOQFKQJ-QHCPKHFHSA-N	536.094	3.981	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224654838	XTMCCHQGDXJJCX-RUZDIDTESA-N	530.735	3.804	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224658216	VHJSOUSHGLNDAF-OAHLLOKOSA-N	518.438	3.840	0	40	KHAB	
Cc1ccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1	224840006	QATSCYNFZBRREM-VJGNERBWSA-N	515.654	3.801	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224863238	CFZXXZCAMFATHU-HXUWFJFHSA-N	540.469	3.718	0	40	KHAB	
Cc1cccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4Cl)s3)n2)c1	224954958	FTNJXEKAFIECDU-UHFFFAOYSA-N	525.399	3.934	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224986927	IXSGKVSPHZCQKI-ZWKOTPCHSA-N	513.582	3.803	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225086507	HGSZAEAMYKEXEK-VWLOTQADSA-N	557.713	3.789	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	225134462	VSQRHZDFFZKCRH-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	225240968	REOKURFIGJLOGD-LJQANCHMSA-N	538.508	3.857	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	225427283	KLWCUDRZLXBLAQ-SFHVURJKSA-N	609.461	3.789	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260769608	HQVKEEOFLRZOEL-QGZVFWFLSA-N	540.057	3.730	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1	260964209	ZKYRDDPZFBLTJB-HHHXNRCGSA-N	579.719	3.902	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260973364	MVRWULUJZMNZPI-GOSISDBHSA-N	524.083	3.755	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1cc(C(F)(F)F)ccc1Cl	408616213	XJLULUXFCJBPOS-VMPITWQZSA-N	515.985	3.982	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cccc(Br)c1	408616428	ZBAPGLLLYBSTOL-UHFFFAOYSA-N	520.371	3.583	0	40	KHAB	
CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3c(OC)ccc4ccccc34)c(=O)n21	408972925	XANXEIWLEXGXPK-IAOUMNOZSA-N	588.682	3.994	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409047865	NOIRZALDFOOLGY-HXVNVKTJSA-N	588.686	3.585	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O)c1ccc(Br)cc1	409227924	XLZMCSWHQCEPAO-FYJGNVAPSA-N	545.411	3.606	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Br)c1OCC(=O)OC	409236695	GILHHZLTFFJGBI-VCHYOVAHSA-N	503.349	3.801	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@H]1c1cccc(OC)c1	409273274	JOIVFKYGQPYTJW-YSSBIZNGSA-N	548.646	3.650	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)ccc1OC(F)F	409344132	JJLZTYGQALPFEQ-ZHZULCJRSA-N	503.527	3.682	0	40	KHAB	
CCOc1ccc(NC(SCC(=O)Nc2cccc(Cl)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409381764	WCYRHVLYJXATRJ-UHFFFAOYSA-N	502.980	3.785	0	40	KHAB	
O=C(c1ccc(S(=O)(=O)c2ccc(Cl)cc2)o1)N(Cc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1	526052264	MHLUFKCCEYPODH-SFHVURJKSA-N	511.980	3.734	0	40	KHAB	
COc1ccc(CN2CCC(NC(=O)C[C@H](c3ccc(O)c(OC)c3)c3oc(C)cc(=O)c3O)CC2)cc1	604404840	HCQLOGMPWGLSAD-HSZRJFAPSA-N	522.598	3.679	0	40	KHAB	biogenic
Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccc(Br)o3)c2)cc1S(=O)(=O)N1CCOCC1	991152	RURNQUYTJHQBSV-UHFFFAOYSA-N	549.399	3.843	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)sc2c1CCCC2	1813435	GPPULAPLGXXWNN-HNNXBMFYSA-N	520.658	3.600	0	40	KHAB	
COc1ccc(OC)c([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)CC(=O)N32)c1	2099046	DVSZSQBSNVYRQJ-IADCTJSHSA-N	525.561	3.799	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	2156881	RTGVNSJVPGCCRD-ZDZYTSRMSA-N	542.613	3.997	0	40	KHAB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC(C)(C)NC4(C)C)cc2)C1	4177853	PRPOPVDDYMLPIZ-IYBDPMFKSA-N	532.732	3.925	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	7058903	ROEIAYQOGLGPRS-QHCPKHFHSA-N	539.633	3.805	0	40	KHAB	
O=C(NCCCN(Cc1ccco1)C1CCCC1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1	9529987	FVRNZDWBEPEVJR-GOTSBHOMSA-N	516.689	3.525	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N[C@H](NC(=O)OC[C@H]2CCCO2)C(Cl)(Cl)Cl)cc1	12524281	CWRFAJXDAGIQPD-GDBMZVCRSA-N	502.848	3.731	0	40	KHAB	
COc1ccc(-n2c(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)nnc2-c2ccccc2OC)cc1	12642828	CUIVZMWESXHYHB-UHFFFAOYSA-N	502.556	3.852	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2cc(C)cc(C)c2)cc1OC	59652069	AGHYMPKTBQTBMX-UHFFFAOYSA-N	537.682	3.860	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	60016289	CLZSKKSWUUOWJN-UHFFFAOYSA-N	557.694	3.931	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4c(Cl)cccc4s3)cc2)C[C@H](C)O1	60209413	PFQVABZKMJKOAU-IRXDYDNUSA-N	537.107	3.956	0	40	KHAB	
CC[C@H](C)NC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	96222880	OYHHJCJXTQZYCI-JTSKRJEESA-N	525.646	3.970	0	40	KHAB	biogenic
CCN(C(=O)CSc1nc2ccccc2n1-c1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	97982444	GLUHEELVZPTDKJ-UHFFFAOYSA-N	540.649	3.960	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2C)cc1OC	100337925	STTWWWWCCQJPPC-ZTOMLWHTSA-N	543.624	3.827	0	40	KHAB	
COc1ccc2cc([C@@H](c3nnnn3CCc3ccccc3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1	100342372	MGKKNXRVJJCTSJ-NDEPHWFRSA-N	539.615	3.817	0	40	KHAB	
Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccc(Cl)cc1Cl)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@H]3C1=O	102790301	NXKWLMKNJFUVHM-YGBQNAPDSA-N	526.380	3.542	0	40	KHAB	
COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC2	105352478	LAOLJHIEJGDBER-UHFFFAOYSA-N	533.267	3.996	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	223066599	ROPOFJBXSAPROQ-KRWDZBQOSA-N	542.471	3.688	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1Cl)[C@@H](CC)C(=O)NC)S(C)(=O)=O	223145636	GCVYIJIUMZFDDZ-NRFANRHFSA-N	524.083	3.838	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223253446	NULUKOOWFPVYBI-AREMUKBSSA-N	543.636	3.815	0	40	KHAB	
C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)c1ccc(S(C)(=O)=O)cc1	223859265	FHAUPCBDUANJMG-CRAIPNDOSA-N	533.499	3.816	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224144699	QWWNRYJAHXXPOH-KWXIBIRDSA-N	515.654	3.802	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224291105	IAIRNTJITUCUDL-QGZVFWFLSA-N	542.471	3.544	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224691575	DDARBXGLIJZKGQ-NRFANRHFSA-N	527.687	3.830	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225149189	UOHLVSSDWBJNGG-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	225210045	MUROFYUDIBDSOB-IBGZPJMESA-N	538.508	3.857	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225380514	HFFAVRTXEIXIGM-DEOSSOPVSA-N	521.655	3.714	0	40	KHAB	
CCN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1	225399955	CLQRFVSPZDESDX-UHFFFAOYSA-N	511.010	3.766	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225409826	MNZWCCUCBORBAH-NHCUHLMSSA-N	517.692	3.917	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC	225470618	VYHDOJZUYWWKHI-UHFFFAOYSA-N	551.665	3.716	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	225533110	HWQKPGUCVMTYDO-SANMLTNESA-N	521.683	3.764	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225600990	GHWRQIHBLGXCTE-DYESRHJHSA-N	538.066	3.557	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)c2ccccc2)cc1OC	225689990	UFZXVWSWUHOOMK-QHCPKHFHSA-N	567.708	3.884	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	260974552	NAWOQVZUSVNXMD-PMACEKPBSA-N	523.646	3.886	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C	408552993	UAYBRSBDQQHDFB-UHFFFAOYSA-N	525.646	3.725	0	40	KHAB	
CCN1CCN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1	408596148	SYQJRCKFPJDSAS-UHFFFAOYSA-N	500.448	3.670	0	40	KHAB	
COc1ccc(CCNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC	408980193	PTEVJWCRUASVDS-UHFFFAOYSA-N	517.047	3.950	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409086059	QAKHOGNIYUWCFP-MRCZTLKWSA-N	563.857	3.928	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409088011	VOHDIUGEIRPCNI-FJWZAKCXSA-N	557.466	3.886	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409096895	MKGURHDOLXLIKN-UJVJZFQOSA-N	585.682	3.729	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409118603	RQZNGOGDKQCJPT-JBCNATCCSA-N	541.460	3.733	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409170278	UDZZXHBWJABFFN-QPWQWLJXSA-N	593.149	3.758	0	40	KHAB	
Cc1csc(CCCNC(=O)[C@@H]2CCC(=O)N[C@@H](C(C)C)COc3ccccc3C(=O)NCCCOc3ccccc3C(=O)N2)n1	643570343	ZZZJIDGMYAHQPS-RRPNLBNLSA-N	649.814	3.811	0	40	KHAB	
COc1cccc(CCCNC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)CC(=O)N(C)CC(=O)N[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)c1	643574616	DRUVLAYIRSGSBP-ILFWFZRHSA-N	733.866	3.540	0	40	KHAB	
CC(C)CNC(=O)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)CCCCCCOc2ccccc2C(=O)N1	1615161879	XPPRTYNQFYWSKU-CHQNGUEUSA-N	663.860	3.617	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)Cc2nnnn2C2CCCCC2)cc1	1326940	OXTLZMRMRJOMLC-UHFFFAOYSA-N	502.575	3.960	0	40	KHAB	
C[C@H](C1OCC2(CO1)COC([C@@H](C)S(=O)(=O)c1ccc(Cl)cc1)OC2)S(=O)(=O)c1ccc(Cl)cc1	1667562	QQKPXTFZRKNRSD-FNMGLROUSA-N	565.493	3.750	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)O)c(I)c3)C2=O)cc1	2783207	KLMJYOLFQZEMPM-MFOYZWKCSA-N	552.346	3.738	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)o1	6281246	LCWMZVCLRUFNTE-UFHPHHKVSA-N	569.597	3.999	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)ccc1OC	6462018	ZSKLOEOLZBCHAM-OAQYLSRUSA-N	527.622	3.973	0	40	KHAB	
O=C1C(=O)N(CC(=O)N(Cc2cccnc2)[C@@H](C(=O)Nc2ccc3c(c2)OCO3)[C@H]2CC=CCC2)c2ccccc21	8695828	OKWWKQVZFWORBC-RBTNQOKQSA-N	552.587	3.732	0	40	KHAB	
COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1	20080229	FRAPINACJHBWKM-HHHXNRCGSA-N	531.636	3.750	0	40	KHAB	
COC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2F)S(C)(=O)=O)cc1	22254548	KLVZHNVQEHDMID-UHFFFAOYSA-N	516.547	3.848	0	40	KHAB	
Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2CCCN21	35843207	MYUKAGCSYARXIH-YTSMVRMISA-N	500.780	3.842	0	40	KHAB	
CSCC[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NC1CCCC1	43746655	VVZPZNFNYYKYFX-GSLIJJQTSA-N	516.667	3.935	0	40	KHAB	biogenic
COC(=O)[C@H]1[C@@]2(C)N=c3s/c(=C\c4ccc(-c5ccc(Br)cc5)o4)c(=O)n3[C@@H]3c4ccccc4O[C@]132	102437631	TYTPXBPIOZVXAW-QWCNDUOCSA-N	563.429	3.676	0	40	KHAB	
O=C(O)[C@@H]1[C@H]2C=C[C@]3(CN([C@H](c4ccc(Cl)cc4)c4nnnn4C(c4ccccc4)c4ccccc4)C(=O)[C@H]13)O2	102789458	CXXROTRHFWUWOR-SIDWOGMKSA-N	554.006	3.920	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccc(C)cc1	105019665	DBCSCNJZFYHRHM-UHFFFAOYSA-N	534.638	3.944	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222678039	IZRWIFKLNCVPIW-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)cc2)c1	222736992	KCUJKAKYQNHALK-UHFFFAOYSA-N	523.611	3.678	0	40	KHAB	
CN(Cc1nc(-c2cccc(Cl)c2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1	222814454	IXRKXBUYHFSSFN-UHFFFAOYSA-N	525.399	3.968	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	222837701	WSIVKKKQZGPOBT-HXUWFJFHSA-N	527.618	3.501	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	222943780	HVRBXHWGZDUDOM-LJQANCHMSA-N	515.582	3.714	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223027446	WQGYWEIEUROJNH-OAQYLSRUSA-N	531.675	3.604	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223298781	NJJPWBDARSEJLJ-DRZCSJLFSA-N	515.654	3.883	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223367578	KKSNVYOPWDRQGK-OAQYLSRUSA-N	572.511	3.864	0	40	KHAB	
COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223533739	SBAVQWRAFKGVHJ-SSEXGKCCSA-N	579.719	3.601	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224025423	GPECQFNSHUEFCV-HSZRJFAPSA-N	524.083	3.693	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1OC	224502665	YUGBZMCBPYYBOX-QHCPKHFHSA-N	502.976	3.630	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224623470	XNOUUNMPBAKQBB-INIZCTEOSA-N	500.448	3.701	0	40	KHAB	
Cc1ccccc1OCCNC(=O)CCCN(c1ccc(I)cc1C)S(C)(=O)=O	224835272	NICHMHOQIRAEHG-UHFFFAOYSA-N	530.428	3.649	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224987884	IUOXLAZTRHTDMI-FQEVSTJZSA-N	503.640	3.500	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	225412155	NGYRIXZMJGOYOF-FCHUYYIVSA-N	517.692	3.882	0	40	KHAB	
Cc1cc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)ccc1Br	225486966	KKULAQAHXASHCN-IBGZPJMESA-N	538.508	3.774	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225506910	YUJUYYMFYPITIC-VWLOTQADSA-N	528.074	3.801	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225604359	PKXKIPMAZHKJBV-VWLOTQADSA-N	544.073	3.501	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	225649949	XIHPLIARPDPRQL-NFBKMPQASA-N	505.656	3.931	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225699931	OTBZWMSXIHNSNK-IBGZPJMESA-N	568.534	3.722	0	40	KHAB	
CC1=NS(=O)(=O)c2cc(C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)ccc2N1CC(C)C	225867499	MVSLDDXMXNFRAY-SANMLTNESA-N	546.649	3.994	0	40	KHAB	
CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)COc3cccc(F)c3)CC2)CC1	257254400	KCXIUVJRTJWMQK-UHFFFAOYSA-N	518.029	3.710	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)Oc3ccc(C)cc32)cc1	260828843	DKFBPZIPOYKLKD-DWXRJYCRSA-N	524.595	3.609	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	260973412	MYGPQMUALILQSV-JPYJTQIMSA-N	524.083	3.837	0	40	KHAB	
COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cccc1OC	408535804	WQFJBVUDAUDGDU-VCHYOVAHSA-N	502.570	3.644	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)sc2c1CCC2	408617811	DGGLTMDCGOQOGA-UHFFFAOYSA-N	501.424	3.581	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c(C)c2)CC1=O	408648331	XWFZTVJXAWRALZ-SASIKFOMSA-N	520.969	3.927	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)cc1	408677604	AYZXSOJSZHBPBH-YJGRUCBDSA-N	504.539	3.751	0	40	KHAB	
Cc1c(Br)ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C	408683140	HNHSZOFYRVHKKW-MXRFJIIXSA-N	551.437	3.966	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408829393	NVYBXCJNVMBEIK-XSZPGNIMSA-N	506.624	3.903	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1	408925026	RVBFYIUAKICEAC-UHFFFAOYSA-N	538.047	3.863	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408985501	KUZIQLGVBDETBU-JUTHHCEFSA-N	650.491	3.524	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409029744	AWNRCDAVLAQODB-XMHSLYEBSA-N	717.193	3.743	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1Cl	409030060	BXUDAGNDIPTJKR-YCLJBNKMSA-N	707.585	3.998	0	40	KHAB	
CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OC	409234709	XMYROHXAOBHXNS-WOJGMQOQSA-N	502.365	3.950	0	40	KHAB	
Cn1cnc(S(=O)(=O)N2CCO[C@H](c3cccc(Nc4ncc(Cc5ccccc5F)s4)n3)C2)c1	585262596	ZMTBSQKGAZYOFG-FQEVSTJZSA-N	514.608	3.507	0	40	KHAB	
COc1cccc(CN(Cc2cccs2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1	933646	QXFVMWHMJWRGEV-UHFFFAOYSA-N	506.671	3.932	0	40	KHAB	
CCOC(=O)c1[nH]c2ccc(OCCN3C(=O)c4ccccc4C3=O)cc2c1CCN1C(=O)c2ccccc2C1=O	1274793	NQEKHRWYDREMAF-UHFFFAOYSA-N	551.555	3.858	0	40	KHAB	
CC[C@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@@H](c3ccc(I)cc3)N2C1=O	2250232	JUOZNHZMPYZZPQ-GDBMZVCRSA-N	500.358	3.520	0	40	KHAB	
COc1cc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc4c(cc32)OCO4)cc(OC)c1	2688529	SKRQYJGIGJASCZ-UHFFFAOYSA-N	504.470	3.756	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)ccc2C)c1	4520832	HXHLOTZJJVFSTN-SFHVURJKSA-N	510.568	3.695	0	40	KHAB	
COc1ccc(C(OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1	4543688	ZGIVSINMMBIEBQ-OIFRRMEBSA-N	644.677	3.935	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)C1CCCC1	6077434	UTRQBOVHRCLNID-OAQYLSRUSA-N	508.648	3.803	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)cc1	6136609	AAQDANSDDLBBNH-XMMPIXPASA-N	544.637	3.828	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1	6281311	OGVTYEMXJAJWCR-DEOSSOPVSA-N	503.538	3.609	0	40	KHAB	
O=C1C(=O)N(CC(=O)N(Cc2cccnc2)[C@@H](C(=O)Nc2ccc3c(c2)OCO3)[C@@H]2CC=CCC2)c2ccccc21	8695829	OKWWKQVZFWORBC-LYZGTLIUSA-N	552.587	3.732	0	40	KHAB	
O=C(c1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21	8739680	QQHXORBSITXSRH-CXSMSNRLSA-N	513.937	3.873	0	40	KHAB	
CCOC(=O)[C@H](CSCCCN1C(=O)c2ccccc2C1=O)NS(=O)(=O)c1ccc(Cl)cc1Cl	12859022	JIWRRFPBMRKCDM-SFHVURJKSA-N	545.466	3.623	0	40	KHAB	
COc1ccc(CCN(C(=O)c2cnsn2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1OC	13494376	RRUVPZSUCKOOGA-XMMPIXPASA-N	509.632	3.825	0	40	KHAB	
O=C(NCCN1CCOCC1)/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)NC(=O)c1ccccc1	20174526	CTDROTPSDPZYTM-SLMZUGIISA-N	521.621	3.759	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1	22247910	MZHFVERSWNGVSV-DVECYGJZSA-N	512.628	3.870	0	40	KHAB	
Cc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)cc1C	22282414	KINQRWRXFPLYLF-HXUWFJFHSA-N	500.642	3.780	0	40	KHAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl)C(=O)NC[C@@H]1CCCO1	25397619	FRQDRJVGBKIXPP-CJNGLKHVSA-N	501.388	3.635	0	40	KHAB	
CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cc(Cl)nc3ccccc23)c(=O)[nH]c1=O	32666231	UZLIWKXJGUYCJJ-UHFFFAOYSA-N	507.978	3.976	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](CC(C)C)N[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	70712289	JLNQDANHHJTZQX-OZTFVONUSA-N	548.599	3.553	0	40	KHAB	biogenic
COc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)c(C)c1C	71788244	IWEQFKMYHIRURS-QFIPXVFZSA-N	576.716	3.840	0	40	KHAB	in-vitro
COc1ccc(OC)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)Nc2cccc(C)c2)c1	97985154	KSENSTZCXQBCEQ-UHFFFAOYSA-N	624.745	3.504	0	40	KHAB	
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccccc1F	102778166	AHPJNWZSPHPISX-HNNXBMFYSA-N	534.587	3.580	0	40	KHAB	
COc1cc(C(=O)[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC	104103879	OGIRBWABCVNBEI-AHOAORCWSA-N	557.578	3.866	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCC(N(C)C)CC4)o3)c(=O)n2[C@H]1c1ccc(SC)cc1	105499458	OFIBHFLRAXXOCB-FGSNJIQSSA-N	566.749	3.644	0	40	KHAB	
C/C=C(\C)C(=O)O[C@@H]1C(C)=C2[C@@H]([C@H]1OC(=O)CCCCCC)[C@](C)(OC(C)=O)C[C@H](OC(=O)[C@H](C)CC)[C@@]1(O)[C@@H]2OC(=O)[C@]1(C)O	163110765	OVNJOWRJTRHRCL-GGANFNDRSA-N	650.762	3.784	0	40	KHAB	biogenic,in-vitro
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222926190	NRTGMTHOZNJVRP-OAHLLOKOSA-N	558.484	3.820	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222938636	VAXSCGUZDOUZCD-LJQANCHMSA-N	519.973	3.678	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223118623	GJHYZLHRSZHBFB-IBGZPJMESA-N	585.508	3.699	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223220609	MUTPDILFCAUZGR-SANMLTNESA-N	541.645	3.724	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223224200	WIQACZPWBAZUAG-NRFANRHFSA-N	537.126	3.903	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1cccnc1)c1ccccc1)Cc1ccccc1	223298977	YKNIDDPFZXDXKF-SSEXGKCCSA-N	556.688	3.930	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	224065844	VNBRKDHFVAWDHZ-KRWDZBQOSA-N	512.047	3.886	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224197381	FUIWYWMCNQHESO-NRFANRHFSA-N	513.582	3.723	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224687348	XPDLUMSWEGCQCN-INIZCTEOSA-N	589.350	3.920	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N(C)Cc1cc(OC)c(OC)c(OC)c1)Cc1ccccc1	226045385	SSTJTYAHLMBJKZ-UHFFFAOYSA-N	542.654	3.879	0	40	KHAB	
COc1ccc(CCN(CC(=O)O)C(=O)[C@@H]2OCC(=O)N(Cc3cccc(Cl)c3)[C@@H]2c2ccccc2)cc1	257270595	MUWINQQMPOVYLQ-VSGBNLITSA-N	537.012	3.973	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3cccc(C(F)(F)F)c3)Oc3ccccc32)cc1	260836940	BQNYETLPDAZKRO-JOCHJYFZSA-N	506.502	3.987	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c2ccc(C)cc2)cc1OC	260838490	SFCPWZIRKXGXQE-LJQANCHMSA-N	526.611	3.856	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cc(C)cc(C)c3)Oc3cc(C)ccc32)cc1	260888364	MEWVYWOSAQAIBG-AREMUKBSSA-N	510.612	3.772	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260929334	WCDGUECRWBPVDD-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)c2ccccc2OC)cc1	408615902	ULFXOSISYGVKID-UHFFFAOYSA-N	560.632	3.863	0	40	KHAB	
CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC)cc3)CC2=O)cc1	408653279	DYEJIJGEBBXNQX-NRFANRHFSA-N	524.570	3.745	0	40	KHAB	
CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)cc1	408922274	YXIVYYISOXXXFC-GOSISDBHSA-N	517.629	3.679	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC(C)C)cc4)c(=O)n32)cc1	408923588	GIHLNFMTFIYQKU-LWUPDDLQSA-N	506.624	3.983	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408940133	OCTVIOSZEODSLD-ZKZBLMLZSA-N	706.555	3.751	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC	409016187	SSCWJUJLPXECMW-PXLXIMEGSA-N	574.055	3.676	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Sc4ncccn4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409096669	KGSOYVPIJCEQRD-MRCZTLKWSA-N	627.498	3.824	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OC(F)F)cc3)c2=O)=N1	409168723	NEZAIPBNDKKNLF-YOKWNPFVSA-N	542.560	3.909	0	40	KHAB	
COC(=O)COc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I	409174006	PKVUZHMTRNLGOK-OQLLNIDSSA-N	512.687	3.594	0	40	KHAB	
C[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(C(=O)c3noc4c3CCCCC4)CC2)C(=O)N1	643561064	ZIYTXGVCKONUJJ-HXUWFJFHSA-N	522.646	3.663	0	40	KHAB	
Cc1cc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(C(=O)c4cnccn4)C3)CC2)nn1C	643574435	XAODHHVVJXPQLX-UHFFFAOYSA-N	516.646	3.689	0	40	KHAB	
CCOc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1	2290603	FHIYNLHLNNPIQC-UHFFFAOYSA-N	511.604	3.829	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2nc3c(F)c(F)c(F)cc3s2)c1	3288076	CJVUQUCJUPCTNV-UHFFFAOYSA-N	501.508	3.540	0	40	KHAB	
O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1nc(-c2ccccc2)cs1	3288614	MGBRAGHIKFHZQE-UHFFFAOYSA-N	504.545	3.983	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N	6074453	QFDVCTUKMPLQEW-LJQANCHMSA-N	500.024	3.776	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(c2cccc(OC)c2)CC1	6077525	QPISYERQPPHMGM-AREMUKBSSA-N	547.660	3.597	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F	6134402	DVBBPPHXDXXCAJ-QFIPXVFZSA-N	522.606	3.995	0	40	KHAB	
CCCOCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1	6500656	CQRCYNWOOAKABY-SANMLTNESA-N	519.598	3.537	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(N)(=O)=O)cc2)cc1	6601347	BUAWYDROSMLDAM-LJAQVGFWSA-N	590.706	3.701	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)c(OC)c2)cc1	6601526	CQFJIEOBAKKTPA-JOCHJYFZSA-N	555.657	3.543	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	8443613	YUXSOOZNCQNJEV-ZKZBLMLZSA-N	528.586	3.689	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	8445261	CCJICSXLKZQEKY-JAYSWQADSA-N	552.649	3.611	0	40	KHAB	
O=C(CCCCn1c(=O)c2ccccc2n(Cc2cccc(F)c2)c1=O)NCc1ccc2c(c1)OCO2	8593528	QCNZMVJTYCTBIO-UHFFFAOYSA-N	503.530	3.566	0	40	KHAB	
COc1ccc(N2C(=O)/C(=C\Nc3cccc(S(=O)(=O)N(C)C)c3)c3ccccc3C2=O)cc1OC	12311831	ZNBQTCBYZDXMOY-JWGURIENSA-N	507.568	3.594	0	40	KHAB	
CCN(CC(=O)Nc1ccc(I)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1	19930146	DMANRBXBCGCSKL-UHFFFAOYSA-N	508.765	3.603	0	40	KHAB	
Cc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	22344395	QSOYWWBSVUYXIR-GOSISDBHSA-N	504.605	3.610	0	40	KHAB	
CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1	33937020	WHPVSYJLEHUPCT-FYYLOGMGSA-N	508.623	3.751	0	40	KHAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1	59838219	GSLWPKCMSLFXFP-SANMLTNESA-N	576.140	3.721	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4ccccc4F)S(C)(=O)=O)cc3)cc2)n1	59923679	CLRZQKHQPRXGTF-UHFFFAOYSA-N	569.640	3.943	0	40	KHAB	
CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1)c1nc2cc3c(cc2s1)OCCO3	60210074	VZJFHOHKCLQAHQ-BGYRXZFFSA-N	588.752	3.854	0	40	KHAB	
CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O	67911191	UXDPXZQHTDAXOZ-CYCMICDFSA-N	705.839	3.593	0	40	KHAB	biogenic,in-vitro
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccccc4)N[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1	70697493	PLVYGCLVPQZIFZ-MVPDCNEZSA-N	529.980	3.741	0	40	KHAB	biogenic
CCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCCN2CCOCC2)cc1	100893981	BOSWTBWUISEZOB-ZIADKAODSA-N	572.753	3.591	0	40	KHAB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1	101310977	XPYVIZGEBVODKI-ULSZTJCNSA-N	529.678	3.887	0	40	KHAB	
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1	101424753	NYZTTWBFGZKWBP-XHCCPWGMSA-N	534.590	3.842	0	40	KHAB	
COc1ccc(N2C(=O)/C(=C/Nc3cccc(S(=O)(=O)N(C)C)c3)c3ccccc3C2=O)cc1OC	103004613	ZNBQTCBYZDXMOY-CJLVFECKSA-N	507.568	3.594	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NC[C@H]3C[C@H]4C=C[C@H]3C4)c(=O)cc1[C@@H](NC(C)=O)CC2	108449986	VROQZVAFUZNIKA-AJZLZFNSSA-N	561.679	3.992	0	40	KHAB	biogenic
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1cc(Cl)cc(Cl)c1	140106476	LGWQZJIQMFFIND-UHFFFAOYSA-N	529.427	3.594	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)[C@H]2[C@H]3C=C[C@]4(CN([C@@H](c5ccc(Cl)cc5Cl)c5nnnn5-c5c(C)cccc5C)C(=O)[C@H]24)O3)CC1	150397781	XXYCGVNNGXOORK-VVUGGGQTSA-N	666.566	3.758	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1	222589822	JIPDCZPXGCNMSZ-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	222598658	RRFODNLCCWRVBH-IBGZPJMESA-N	515.582	3.632	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccc(C)cc1	222836982	AUYCXYZZPDBVFD-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	222889478	PBXKMQWFRNWJGK-SFHVURJKSA-N	509.619	3.843	0	40	KHAB	
COc1ccc(C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)N1CCCCCC1	222926928	RMMKVICFDDNYEJ-HHHXNRCGSA-N	563.676	3.984	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223220979	FPVZEHDFIKNOFM-QZTJIDSGSA-N	584.533	3.564	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223242011	IPQBRPGUFVAJPF-HHHXNRCGSA-N	567.708	3.554	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223333217	XNPVMVPHRAIYKT-SANMLTNESA-N	558.100	3.891	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	223829205	AIXPHVRKQAJQOB-SFHVURJKSA-N	512.047	3.887	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224000628	WQLMHANCAJPLTA-AREMUKBSSA-N	537.682	3.628	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	224061806	HWXIURLVKILBAF-HSZRJFAPSA-N	567.708	3.803	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224223416	ZTEHDPBMEVBIKV-DEOSSOPVSA-N	554.068	3.651	0	40	KHAB	
Cc1cc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1NS(=O)(=O)c1ccccc1	224383473	DVXWFZBDEFPBMZ-UHFFFAOYSA-N	557.694	3.779	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224442009	URCOIEHHBXFARO-FQEVSTJZSA-N	521.655	3.570	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225015804	OPQWMUUUESWGOW-QHCPKHFHSA-N	503.640	3.848	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225180398	TUMOTHHDZMRSSR-KRWDZBQOSA-N	531.572	3.944	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225241377	MEBVWEYSZTZEMS-QHCPKHFHSA-N	522.067	3.642	0	40	KHAB	
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)cc1NC(C)=O	225314130	ZWZWQUQEAQKFEX-BJKOFHAPSA-N	502.604	3.547	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225372939	JQFQWVUXVPKNDE-LEWJYISDSA-N	517.692	3.917	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(C)cc2)cc1	225419327	NTZUABYHTMYRKH-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3nc(-c4ccc(C(C)(C)C)cc4)no3)CC2)cc1	225502780	GHOJAFISJAKEAU-UHFFFAOYSA-N	512.632	3.760	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260924048	UXKHXZZCIHUSDV-HXUWFJFHSA-N	521.655	3.570	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260942292	ISZKJZJSIGDZDJ-CVEARBPZSA-N	558.484	3.820	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	261007340	SWJYYOAZDKZLNA-MOPGFXCFSA-N	524.083	3.755	0	40	KHAB	
COc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(C)ccc3C)cc2)C1	408572842	AEFJCFMIDBQHDR-QFIPXVFZSA-N	501.583	3.999	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc(C(=O)OC)c1	408614195	ZPGVCOLVKQPCGP-UHFFFAOYSA-N	553.033	3.884	0	40	KHAB	
COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)c(OC)c1	408663492	PURQOGFJRJPRRL-HNNXBMFYSA-N	505.365	3.618	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1OC	408831930	WFSOGORLYGBHEN-BXDIUNCMSA-N	625.021	3.945	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)c(OCC)c(OC)c4)c(=O)n32)cc1OCC	408932746	DVGMBQCFQSOBQV-JDQXFBDKSA-N	664.518	3.827	0	40	KHAB	
COc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	409005227	SMQGCTJGPHBOJQ-UHFFFAOYSA-N	514.600	3.593	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(Cl)cc2)cc1	409028584	PMFYXSZMQOAGBZ-UHFFFAOYSA-N	542.057	3.917	0	40	KHAB	
COc1ccccc1OCCn1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2ccccc21	409123109	DZBHCNAIMLJIIH-JLPGSUDCSA-N	521.595	3.624	0	40	KHAB	
CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409161657	OKSPKHOMKHDEKS-UGUGFTGJSA-N	552.052	3.586	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc1	409275375	IXSFNRZYOODMRA-GRSHGNNSSA-N	504.948	3.966	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1	409317608	QNSUUJLDUDSYRZ-UHFFFAOYSA-N	564.085	3.967	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(I)c(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)C2=O)o1	409399070	FRGPTZZEIUHKKP-GRSHGNNSSA-N	649.369	3.929	0	40	KHAB	
CCCCNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O	2967047	LDCVRDVDHRCXTF-FQEVSTJZSA-N	537.045	3.936	0	40	KHAB	
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)c3cccc(F)c3)nc1[C@H]2CC(=O)NC1CC1	4222477	REXLLYRLNKYJPM-BTMGPYGNSA-N	501.624	3.619	0	40	KHAB	biogenic,in-vitro
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N	6444593	JJASTTPUKUELLY-QHCPKHFHSA-N	532.601	3.958	0	40	KHAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCc1cccc(C(=O)O)c1	8451820	YKWIISVGIPXVLP-LPYMAVHISA-N	515.522	3.812	0	40	KHAB	
COc1cccc2cc(-c3nnc(NC(=O)C4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)o3)oc12	9167838	LCRPZRGPTQQSNP-UHFFFAOYSA-N	500.508	3.670	0	40	KHAB	
O=C(C[S@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1ccc(Cl)cc1)Nc1ccc(F)cc1	12710269	QHALFXPGTDHDDA-UUWRZZSWSA-N	508.015	3.648	0	40	KHAB	
Cc1nccn1-c1ccccc1CNC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	20455856	KDXSDIZJGXULNY-SANMLTNESA-N	502.596	3.595	0	40	KHAB	
Cc1nccn1-c1ccccc1CNC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	30847656	BMWIXNUOSWWKIK-UHFFFAOYSA-N	504.612	3.842	0	40	KHAB	
COc1ccc(N(CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	59834900	DOKUENAPLMWIHV-GOSISDBHSA-N	544.626	3.802	0	40	KHAB	
COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N32)cc1	70704691	DNFYWRMTBQKELJ-AGJHTDJMSA-N	596.596	3.707	0	40	KHAB	biogenic
COc1cc([C@@H](CC(=O)N2CCOCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)ccc1O	96115111	GVWSWOAJVOGUMJ-LJQANCHMSA-N	517.534	3.966	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	100189911	WEVCUTGOLBXKET-LMSRTUJASA-N	550.633	3.521	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)c(OC)c1	100335678	CAJZGLRCTXMWPP-DCFHFQCYSA-N	549.653	3.575	0	40	KHAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@H]([C@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@H]34)[C@H]12	101175375	MYARFUYQQBTIGY-JQGLSEFUSA-N	528.652	3.563	0	40	KHAB	
O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)Nc1ccc(C(F)(F)F)cc1	101354053	NGGYUSBQZQYRCO-UHFFFAOYSA-N	528.487	3.626	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc5c(c4)OCO5)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	163769244	MMCWGNXPRQGTFN-JOBBGBBUSA-N	628.659	3.843	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1	216019500	YQKKXQJNVSCDKO-UHFFFAOYSA-N	603.719	3.639	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	222421339	LFAWPFSHRNYNCO-FQEVSTJZSA-N	605.498	3.958	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223071092	JXKVIZKHRVPQLY-KRWDZBQOSA-N	554.507	3.556	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	223420379	UBVYGNBNPFZEPC-VWLOTQADSA-N	523.655	3.752	0	40	KHAB	
COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@H](C(=O)NCCCO)c2ccccc2)cc1	223529967	WORMMLWRPGWTNU-NDEPHWFRSA-N	506.599	3.524	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223553725	JROGVCOZWBWCGA-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	223894063	QBTSRXGWWAXMLI-FQEVSTJZSA-N	503.640	3.848	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224345859	MBJYHGYAGFUDIO-QFIPXVFZSA-N	536.094	3.981	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224418641	ZTDHBZGNNMHKQV-VWLOTQADSA-N	565.667	3.915	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	224489482	IKNGTHKMNMGVDI-HXUWFJFHSA-N	500.448	3.703	0	40	KHAB	
COc1cccc(OCCNC(=O)CCCN(c2ccc(Br)c(Cl)c2)S(C)(=O)=O)c1	224869009	YWMQYMOFQYXBIR-UHFFFAOYSA-N	519.845	3.853	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccc(OC)cc4)c4cc(C)ccc4O3)ccc21	225110233	MGWWQSALXLJVAM-HSZRJFAPSA-N	539.635	3.995	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225602014	NGLUHZKOYOHEMI-HNNXBMFYSA-N	518.438	3.840	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)NCCCN2CCc3ccccc3C2)s1)c1ccc(Cl)cc1Cl	225630599	IQIFIIDGFPCIMT-UHFFFAOYSA-N	526.471	3.824	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NC(C)C)cc1	225674540	NLAKWXDVPHVEJT-QFIPXVFZSA-N	583.707	3.850	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)C2)cc1Cl	226050737	BEUOYZOARCLGPR-GOSISDBHSA-N	531.034	3.837	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)CN2CCC[C@]3(C2)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](CC(C)C)CO3)cc1	257312617	UOUMRQVFFDIJQR-WNJJXGMVSA-N	556.729	3.862	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260785057	KFYANPSVIHCJOG-OAQYLSRUSA-N	515.676	3.554	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	261004393	SEKUWUHGKJSOHJ-IRXDYDNUSA-N	542.471	3.686	0	40	KHAB	
COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cccc1OC	408526815	CLYKPPMOKRJWJK-LICLKQGHSA-N	535.372	3.685	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccccc1	408622190	BGNFPSUIGXGQJX-UHFFFAOYSA-N	528.583	3.723	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	408687355	UQECREZWFVIFAI-DYGMRUKISA-N	506.602	3.785	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccccc1C(=O)NCc1cccnc1	408701945	HROHFEWFXGUUFN-UHFFFAOYSA-N	522.627	3.837	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)CC1	408715053	ZBEHDTPEQMCYFN-RUZDIDTESA-N	528.030	3.654	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccc(Cl)cc1	408752562	JZYAWUIHRNHJJZ-DDYRAIOVSA-N	519.804	3.530	0	40	KHAB	
Cc1cccc(C)c1NC(=O)CN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1	408786145	FNEDSHHHALFOBP-UHFFFAOYSA-N	504.612	3.935	0	40	KHAB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(OCC(=O)OC)c(OC)c3)C2=O)cc1	409099084	PZTYZIVVOPUUCD-YBFXNURJSA-N	626.425	3.925	0	40	KHAB	
CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)ccc1OC	409274527	PBXDPMYZXBVEKZ-JMIUGGIZSA-N	534.974	3.974	0	40	KHAB	
Cc1ccc(C(=O)N2CCN(C(C)C)CCCN(C(=O)c3ccccn3)c3cc(F)ccc3C2)c(=O)n1C	643561435	LFTZKUMTJPALBP-UHFFFAOYSA-N	519.621	3.631	0	40	KHAB	
COc1cc([C@@H](CC(=O)NCCS(N)(=O)=O)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC	1547138863	VLPLBFQKXONDGR-WMZHIEFXSA-N	662.758	3.532	0	40	KHAB	biogenic
CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n3C)n2C)cc1	1080552	NFAOCCZKYDSTPU-UHFFFAOYSA-N	576.462	3.696	0	40	KHAB	
COc1ccc(-c2nnc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2-c2ccc(Cl)c(Cl)c2)cc1	3411794	NMMXKECEENYJDQ-MRXNPFEDSA-N	541.482	3.987	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccccc1OC	3668511	XRUWRTXUYNXCCY-MZANGIHLSA-N	540.597	3.673	0	40	KHAB	
COc1cc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccccc3F)n2)c2ccc3c(c2)OCCO3)ccc1O	6074826	PEEDJNURYNMCRV-MHZLTWQESA-N	590.612	3.654	0	40	KHAB	
Cc1cccc(N2CCN([C@@H](c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3Cc3ccccc3)CC2)c1C	6443004	RTSNDCOLOXVLPE-LJAQVGFWSA-N	549.635	3.820	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)CC)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)cc1	6462103	AAMXPTZCMYIMRA-HSZRJFAPSA-N	567.668	3.687	0	40	KHAB	
O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	8685555	NTBDELHVMRJAKO-UHFFFAOYSA-N	589.070	3.930	0	40	KHAB	aggregator
Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2c1nc1n2CCCN1c1ccc(Br)cc1	9210859	DUXFTXDBWDWRII-UHFFFAOYSA-N	500.784	3.903	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1F	12483043	JBMDFQMPKCIZAV-UZTOHYMASA-N	517.561	3.649	0	40	KHAB	
COc1ccc(N2C[C@@H](C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)c(OC)c1	13007361	MOOZVHSLHCAEQR-ZDUSSCGKSA-N	513.900	3.826	0	40	KHAB	
COC(=O)c1c(N[C@@](NC(=O)c2ccccc2OC)(C(=O)OC)C(F)(F)F)sc2c1CCCC2	15304120	VBBUPVBNMLIWMB-NRFANRHFSA-N	500.495	3.696	0	40	KHAB	
Cc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2cc1C	20083705	CWNJQSIUOXJEFT-SANMLTNESA-N	529.645	3.522	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1	30757223	HADWUCIGUWQGCK-UHFFFAOYSA-N	521.020	3.573	0	40	KHAB	
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC	32999626	ACXJNMQVAFOTCG-UHFFFAOYSA-N	509.575	3.639	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cc1	59851780	AURASJMYOSGIQJ-UHFFFAOYSA-N	557.694	3.666	0	40	KHAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1	70705232	COQOVWCOLFFINH-ZASNTINBSA-N	554.990	3.914	0	40	KHAB	biogenic
COc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335132	JCCWRXIAORYPIR-QABMSTFYSA-N	587.677	3.565	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)c(OC)c1	100335619	LTZIOLGGGZAHLK-KPURRNSFSA-N	543.624	3.827	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)c(OC)c1	100335682	CAJZGLRCTXMWPP-CCLHPLFOSA-N	549.653	3.575	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSC2=N/C(=C/c3cn(C)nc3C)C(=O)N2CCCOC)sc2c1CCCC2	102000459	HMQWYVFRZHCCKE-CPNJWEJPSA-N	559.714	3.793	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	102207308	ZVIGVNWCGIVKAY-UHFFFAOYSA-N	568.690	3.902	0	40	KHAB	
O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	103100114	MGLQUULSYAYXDM-UHFFFAOYSA-N	576.115	3.955	0	40	KHAB	
CCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)nnc12	103122075	OOMJFJPBUJOMSE-GOSISDBHSA-N	554.698	3.748	0	40	KHAB	
COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(N)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	106386418	COZLXEMWXGXVLK-UPRLRBBYSA-N	543.620	3.808	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1	112246502	HYAZMCTYEXFHGH-UHFFFAOYSA-N	590.496	3.976	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	222407101	FZPFEJCEBJPSHY-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1	222447866	QRZAJTIBKFZOLC-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	222582919	CSDPQAUNIDWJAJ-GMAHTHKFSA-N	517.692	3.616	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	222885579	JYCXRFWNSQRAJO-NRFANRHFSA-N	511.619	3.535	0	40	KHAB	
COc1ccc(S(=O)(=O)NCc2nc(-c3cccc(Cl)c3)no2)cc1C(=O)N1CCCCCC1	223595654	PNIVSJFLKOAMRP-UHFFFAOYSA-N	504.996	3.893	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223914260	OSAMXULYKGOFSF-CQSZACIVSA-N	520.866	3.821	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224163782	PJKGAMPGFXQZDG-SANMLTNESA-N	565.692	3.905	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224370745	QODLTNJUIOUJKL-HXUWFJFHSA-N	518.438	3.842	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	224567412	GZNBZMLOCWTTPA-RUZDIDTESA-N	501.693	3.957	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224685311	PZINNFDLUVVILU-MRXNPFEDSA-N	589.350	3.920	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225113343	LLFJFVPZLLVUCZ-QFIPXVFZSA-N	538.508	3.857	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225519196	BZLMTCLCPCQZCG-AREMUKBSSA-N	537.682	3.628	0	40	KHAB	
CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CCCN(S(=O)(=O)c3ccc(F)c(F)c3)C2)CC1	257296273	RCANODCZWJTFQJ-RUZDIDTESA-N	542.048	3.632	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O	260999174	RIZSFCBULHGQPP-RBBKRZOGSA-N	503.665	3.573	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(I)c1OCc1cccc(C)c1	408595329	WDZNDFXEQDHUPR-RQZCQDPDSA-N	536.322	3.555	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@@H]1c1ccc(F)cc1	408786017	FAVRKJWNMHTGFQ-IGSWSUAKSA-N	532.549	3.896	0	40	KHAB	
COc1ccc(C(=O)Oc2c(I)cc(/C=C3\SC(=N)NC3=O)cc2OC)cc1	408878976	DOABQVJMPVTVKS-DHDCSXOGSA-N	510.309	3.666	0	40	KHAB	
COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)c1	408920234	CKNSXOMHPNDXCD-UHFFFAOYSA-N	512.584	3.941	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	408925614	SCWJLNWUMHQTLS-BYHQVZLYSA-N	593.883	3.937	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OC)cc4OC)c(=O)n32)cc1OCC	408935273	NCXMMFIVTLRZCG-YBFHISRDSA-N	603.491	3.595	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	409139990	GXTQPUGYJDIAJC-SBXHHDGASA-N	626.529	3.705	0	40	KHAB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br	409158663	RUIADVVSPXWGRA-VCHYOVAHSA-N	519.373	3.984	0	40	KHAB	
CCOC(=O)COc1cc(Br)c(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OC	409392847	NYOGDPJYJZPPGX-UKWGHVSLSA-N	517.401	3.787	0	40	KHAB	
CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCCn3cncn3)Cc3ccccc31)N2Cc1nccs1	643578218	RHWBBJXOJFHZLO-RPWUZVMVSA-N	521.691	3.724	0	40	KHAB	
CC1(C)[C@@H](n2oc(=O)n(-c3ccccc3)c2=O)N(c2ccccc2)C(=O)N1Cc1ccc2c(c1)OCO2	1292237	VJWMJKHGYCOHPJ-HSZRJFAPSA-N	500.511	3.741	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)NCc4ccc5c(c4)OCO5)nc3c2)cc1	3379546	POBRSSRKYVPOQU-UHFFFAOYSA-N	527.580	3.774	0	40	KHAB	
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)c3cccs3)nc1[C@H]2CC(=O)NCc1cccnc1	4147269	ZHAVSFNTHPFANA-YFXFORSBSA-N	540.711	3.974	0	40	KHAB	biogenic,in-vitro
COc1cc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]23)cc(OC)c1	4147353	WWTPBDKNQQKHEB-MTQWCTHYSA-N	527.521	3.793	0	40	KHAB	biogenic,in-vitro
Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1	6281218	DIBVFKHIVREZKY-QHCPKHFHSA-N	505.604	3.527	0	40	KHAB	
COC(=O)c1cccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc(C)ccc3[nH]c2=O)c1	6408399	PPQFCOXBALAQGD-UHFFFAOYSA-N	520.563	3.743	0	40	KHAB	
CCN(CC)C(=O)[C@H]1CCCN(C(=O)Nc2ccc(NC(=O)N3CCC[C@H](C(=O)N(CC)CC)C3)cc2)C1	6511110	GPFCZCVDCGSKEQ-VXKWHMMOSA-N	528.698	3.911	0	40	KHAB	
CCN(C(=O)COC(=O)c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1)c1cccc2ccccc12	12556059	NGBZECGOBMOIHN-UHFFFAOYSA-N	507.495	3.826	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1N	12702366	IQPROFNXTKOVBN-IBGZPJMESA-N	518.064	3.982	0	40	KHAB	
O=C(OCc1nc2ccsc2c(=O)[nH]1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1	14128850	CHXHPDQRUXKEDR-UHFFFAOYSA-N	516.000	3.742	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1	20011155	JMXXEZIVOJPSLJ-FQEVSTJZSA-N	512.628	3.823	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@H](c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)c1	20079733	YAHKYNQGCWGVLX-QDPGVEIFSA-N	527.673	3.839	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN2CCC[C@H](C(=O)OCC)C2)sc2c1CCN(Cc1ccccc1)C2	22838240	YNKFQNLZXYEQHA-FQEVSTJZSA-N	513.660	3.697	0	40	KHAB	
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc12	22870388	YSRMZRPODJGUEK-PMERELPUSA-N	563.662	3.816	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)COc4ccccc4)cc3)CC2)cc1	57316513	AKMBQVVJHKLMGS-UHFFFAOYSA-N	504.612	3.550	0	40	KHAB	
CCOC(=O)c1sc2nc(COC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)[nH]c(=O)c2c1C	97982309	SWZDVLIEHMPCBW-UHFFFAOYSA-N	541.607	3.652	0	40	KHAB	
CC(C)[C@@]1(O)N2CC[C@@H](C[C@@H](O)CC(=O)O)O[C@@]2(c2ccc(F)cc2)[C@]2(c3ccccc3)O[C@@]12C(=O)Nc1ccccc1	100070371	MVZMCOIMLLJPJD-VFMJXSJTSA-N	590.648	3.957	0	40	KHAB	in-vitro
Cc1ccc(C)c(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC2CCCCC2)c1	100294597	MSBCWBGAOCRHJY-WPLJPSAOSA-N	541.670	3.590	0	40	KHAB	
COc1ccc(OC)c(NC(=O)[C@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)c1	101080695	GCHVEJYTSPFEEJ-ZCLKUGBOSA-N	513.525	3.871	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)c1	101391437	FWQJHPJFHQXZDV-PCEYSVKOSA-N	520.589	3.961	0	40	KHAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2O)c1	102938309	TVGYRFYYUKGYDS-UHFFFAOYSA-N	529.640	3.644	0	40	KHAB	
O=C(O)C1=C(C(=O)O)[C@H]2c3ccccc3[C@H]1c1cc3c(cc12)[C@H]1C(C(=O)O)=C(C(=O)O)[C@H]3c2ccccc21	104031160	PYEQBKNSFFKWIA-CMOCDZPBSA-N	506.466	3.800	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3ccn(C)n3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	108448653	FPAIEOONLLTZQU-IDISGSTGSA-N	563.655	3.672	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	208363334	SIDIOJUPWYLOTL-JAYSWQADSA-N	572.595	3.574	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	215914504	RRSCNCMVNUZSML-SANMLTNESA-N	564.645	3.619	0	40	KHAB	
COc1ccc(CNC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	216125905	TYMAROHVKLFQAA-UHFFFAOYSA-N	565.044	3.895	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	222885679	YGSOBFUVVJUYTO-OAQYLSRUSA-N	511.619	3.535	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	222914312	FFYDBYWXNMEKRE-LJQANCHMSA-N	590.073	3.999	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223167309	ADLBOYCFTJVNEA-HHHXNRCGSA-N	521.683	3.700	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1)[C@@H](C)C(=O)NCC(C)C	224137668	BUKBJGKSIBXHMD-QFIPXVFZSA-N	509.672	3.958	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224318630	LUXHHIQMRVSHEG-QFIPXVFZSA-N	532.062	3.741	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224713358	MIQJFCXKJOVAJL-SFHVURJKSA-N	566.518	3.700	0	40	KHAB	
O=C(NCc1ccccc1CN1CCCC1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	224786006	XEGZUXSTQLUONS-UHFFFAOYSA-N	534.520	3.903	0	40	KHAB	
CCOc1ccc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1CN(C)S(=O)(=O)c1ccccc1	224818512	QKBVBTGWRGEFSC-UHFFFAOYSA-N	540.594	3.732	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224962653	VZZKPECFTORLOV-RUZDIDTESA-N	519.683	3.994	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225221844	GHFNDEDLODOARE-GOSISDBHSA-N	582.517	3.668	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)N[C@H](CC(=O)O)c1ccc(SC)cc1	225230682	ZJZSHDHZQGTZDV-GOSISDBHSA-N	509.675	3.704	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225620554	FDALEZHJJJAABF-OAHLLOKOSA-N	518.438	3.840	0	40	KHAB	
CN(CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1cc(Cl)ccc1Cl	226036017	QVKCQMIMYDNVGY-QFIPXVFZSA-N	548.448	3.725	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260761518	DJYKOSVOFUJTFG-GOSISDBHSA-N	552.093	3.599	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	260959641	KWTCICWJDYKHKL-GBXCKJPGSA-N	503.665	3.573	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260984052	OROOLHFOHAOAAB-CVDCTZTESA-N	566.120	3.989	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	261039069	YSLYBRWAWRFVDQ-QGZVFWFLSA-N	540.057	3.730	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	261050176	LSUXPPZWQGRZLF-MSOLQXFVSA-N	554.507	3.556	0	40	KHAB	
CCOC(=O)COc1cc(Br)c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409033262	KMIBZKPFBCBFQQ-QDNAUZDWSA-N	615.502	3.511	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C3/C(=O)Nc4ccc(Br)cc43)c2=O)=N1	409113264	FBZKCVUYUGPNJQ-COUQNMRISA-N	612.502	3.681	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	409273416	QSMYSFQTQCQWOV-POEBIKTISA-N	548.646	3.650	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCC(=O)Nc4cccc(F)c4)c(OC)c3)C2=O)o1	409399613	KSPPISMSFIRYPI-OCKHKDLRSA-N	557.918	3.978	0	40	KHAB	
COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)COc2cccc(OC)c2)Cc2cc(F)ccc21	643573168	UNUXOZCRDBPTGU-UHFFFAOYSA-N	529.653	3.973	0	40	KHAB	
Cn1nc(-c2ccc(N3CCOCC3)c(NS(=O)(=O)c3ccc(Cl)cc3)c2)c2ccccc2c1=O	2212035	PUSMRUMTOMTXKT-UHFFFAOYSA-N	511.003	3.891	0	40	KHAB	
COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCc4ccccc4)C(=O)N23)c(OC)c1	2968159	JJFVXPAZFQSXNG-HSZRJFAPSA-N	557.632	3.741	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NCc3ccccc3)c3ccncc3)n2)o1	6281356	ZNGGDKKTSUSCBK-AREMUKBSSA-N	507.554	3.727	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1	6462048	GSSFRDXVCDILQB-OAQYLSRUSA-N	509.632	3.840	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1	7061081	RKSJGPUMBDUKGB-VWLOTQADSA-N	500.559	3.775	0	40	KHAB	
O=C(NC12CC3CC(CC(C3)C1)C2)[C@@H](c1csnn1)N(Cc1ccco1)C(=O)CN1C(=O)c2ccccc2C1=O	8748771	YGBGMOSBVWPDIE-AJCDZADHSA-N	559.648	3.582	0	40	KHAB	
CCOC(=O)c1c(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)sc(C(=O)OC)c1C	8833265	GAXIMOPZQDDSHN-UHFFFAOYSA-N	508.471	3.712	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccc(Br)cc1	12882513	RYCOTVWYNPEELE-UHFFFAOYSA-N	508.438	3.691	0	40	KHAB	
COc1ccc(CC(=O)Nc2nc(-c3c(C)cc(C)cc3C)cs2)cc1S(=O)(=O)N1CCOCC1	13141795	YWSOMOPCVGLTJQ-UHFFFAOYSA-N	515.657	3.946	0	40	KHAB	
NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2ccco2)CC3)cc1	14359753	NTWSKJAHOICWGC-JQIJEIRASA-N	503.536	3.758	0	40	KHAB	
CS(=O)(=O)N1C[C@H](C(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)Oc2ccc(Cl)cc21	22524745	CPNNLJFURGOCQO-HSZRJFAPSA-N	504.967	3.902	0	40	KHAB	
COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c(OC)c1	57316072	KPTOYSPFCNDZBG-UHFFFAOYSA-N	504.612	3.793	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	60018185	DEOOSOSPDLROET-UHFFFAOYSA-N	544.655	3.708	0	40	KHAB	
CCOC(=O)[C@@H]1CCCN(c2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccccc23)C1	97987014	IPVNMKXONMVFSX-OAHLLOKOSA-N	544.431	3.652	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	101388927	RGTCLZAHQBUAES-WENIATCFSA-N	540.963	3.718	0	40	KHAB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@]1(CC(O)=N2)C(=O)N(Cc2ccc(F)cc2)c2cc3c(cc21)OCCO3	101411574	JVUAMZRIRKPPMQ-MUUNZHRXSA-N	552.526	3.582	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2ccc(OC)cc2)c1	104084894	UPVCGJVLDIBMMZ-UHFFFAOYSA-N	532.622	3.571	0	40	KHAB	
Nc1c(/N=N/c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2c1C(=O)/C(=N\Nc1ccccc1)C(S(=O)(=O)O)=C2	106400778	JMGOORYWTOXUQE-IYTOZPSBSA-N	572.537	3.732	0	40	KHAB	in-vitro
COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(C)cc1	112246372	HSYRJOZWJXGRCG-UHFFFAOYSA-N	557.694	3.931	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc([C@@H]4SCC(=O)N4CCc4ccccc4)cc3)CC2)cc1	113634582	HOYLNBSXBVYXNE-LJAQVGFWSA-N	549.718	3.958	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)cc2)cc1	222698481	IVIWABCORPWVAA-GDLZYMKVSA-N	587.654	3.985	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1	222966125	XZWFFUSBRYGBQJ-NRFANRHFSA-N	593.702	3.531	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	222974730	JVSMOBFRSDUXMO-XMMPIXPASA-N	523.655	3.752	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223123265	RGZIDELHAGXXCL-IBGZPJMESA-N	520.866	3.966	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223277022	OYJIXWIXWLQMDW-LJQANCHMSA-N	520.866	3.821	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	223514518	JJTZGYOEHILFBL-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(OC)c(C(=O)N4CCCCC4)c3)n2)cc1	223594332	HKYCHXNHEMOWHL-UHFFFAOYSA-N	514.604	3.591	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223764244	DWXMAYVKDRYTAB-JOCHJYFZSA-N	554.109	3.847	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	223992867	VMRNEAPYPDRGCJ-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224026777	UBMSBGZZCGIDKN-SANMLTNESA-N	547.718	3.974	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224348628	ATUZRLABFOCXST-QFIPXVFZSA-N	550.077	3.701	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224394526	OWZVDDDHMTVCHV-DEOSSOPVSA-N	561.676	3.619	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224500856	GPJBGYKPFFRKMC-GOSISDBHSA-N	528.502	3.991	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224761066	QEGYZDDJJLORAA-SANMLTNESA-N	547.677	3.776	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccc(Cl)cc3)c2)CC1	224794227	XLJLNKDFPGJRSI-UHFFFAOYSA-N	509.024	3.585	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224906146	ITKANPIRHBTEBI-SANMLTNESA-N	547.718	3.830	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225379011	FWPFIHQDZPFYLD-HHHXNRCGSA-N	595.718	3.995	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccccc1)Nc1ccccc1	245229277	SHFMNAWLQKWCPP-ZZFPVUGMSA-N	517.632	3.548	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCc2ccc(Cl)cc2)cc1	260722461	OYNJNUKGZZZSJC-OAQYLSRUSA-N	558.100	3.844	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260730572	JWYWLDLERQSWGZ-JOCHJYFZSA-N	517.692	3.616	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260757942	CRIBWOLMPGTDFJ-OAQYLSRUSA-N	515.676	3.636	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	260768012	VUTGSWZTDMXUAB-MRXNPFEDSA-N	560.500	3.719	0	40	KHAB	
Cc1cccc(C)c1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260985744	MCBQMAVNXXJAKS-HXUWFJFHSA-N	503.640	3.685	0	40	KHAB	
O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCn1ccnc1	408625988	XSNYEAXGOQPMOV-UHFFFAOYSA-N	525.856	3.696	0	40	KHAB	
CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1	408651790	DYCAORAZXMCSQQ-QGZVFWFLSA-N	506.386	3.793	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1	408680291	HMLQXVNKWBFBPU-OTLGMJNYSA-N	518.566	3.975	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	408849864	ZYBNCVYBBLXWSR-GJFKPFFXSA-N	520.607	3.511	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n2[C@@H]1c1ccccc1OC	409102028	ZYLMOSFJEISMGM-FJWZAKCXSA-N	586.508	3.589	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccc(OCC)cc1	409110550	DYUBRXWKHNHCTJ-LQZWJFLISA-N	565.651	3.681	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(Br)cc1OCC(=O)Nc1ccc(C)cc1	409141965	JVPGGBNIBMFFDY-WSDLNYQXSA-N	604.479	3.679	0	40	KHAB	
CC1CCC(N2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(-c5ccccc5)ccc4C(=O)N3)CC[C@@H]2O)CC1	514287514	HQYBKBPRBGDMDG-SOTWPDGGSA-N	561.723	3.912	0	40	KHAB	
Cc1cc(OCC2(O)CCN(CC(=O)NCc3ccc(N4CCCC4=O)cc3)CC2)cc(C)c1Cl	585272421	SYKWKBKTRKERGP-UHFFFAOYSA-N	500.039	3.606	0	40	KHAB	
Cc1cccc2c1N(C(=O)COc1ccccc1)CCCN(C(C)C)CCN(C(=O)c1cnccn1)C2	643566769	JWBYSWDNITYARS-UHFFFAOYSA-N	501.631	3.954	0	40	KHAB	
O=C(Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1)Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1	1669817	XUMPVMRAPYSHRQ-UHFFFAOYSA-N	504.498	3.542	0	40	KHAB	
COCCOC(=O)c1sc(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)c(C(=O)OC)c1C	2106971	JUZYYFLFSWBEDS-UHFFFAOYSA-N	528.612	3.881	0	40	KHAB	
COc1ccccc1CNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cccc(C)c1	3348191	UDNGYJXSEXOBDU-UHFFFAOYSA-N	551.694	3.910	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	8424315	IVMRMSBEXRNQRV-KMBIYUNPSA-N	574.611	3.774	0	40	KHAB	
O=C(OCCCn1c(=O)[nH]c2ccccc21)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1	13098243	UWFFMQPYAOBJHS-UHFFFAOYSA-N	517.966	3.848	0	40	KHAB	
COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2cc1OC	20080739	MTFNUPGAZBXMNN-MHZLTWQESA-N	529.645	3.949	0	40	KHAB	
Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)S(C)(=O)=O	30851502	JVQYJQHANVMUAT-INIZCTEOSA-N	523.036	3.637	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccc(OC)cc3)n2CCN2CCOCC2)cc1	32624438	UMFJPHMMTUHMGK-RQZHXJHFSA-N	530.716	3.820	0	40	KHAB	
COCCCN(C(=O)Cc1csc(-c2cccc(Cl)c2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	38139534	UGTHFGXFOQUIJM-UHFFFAOYSA-N	540.045	3.556	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1)S(C)(=O)=O	59888666	KTYJHPKXNWOCSB-UHFFFAOYSA-N	531.656	3.908	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccc(Cl)cc2)cc1	59981120	HRMICVPVKPDPLU-QGZVFWFLSA-N	537.059	3.825	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)[C@H]1CCCCN1S(=O)(=O)c1ccccc1	97980353	VTQYXLZEXHUYQJ-JSZIULHXSA-N	534.059	3.736	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1	100284067	SMQGSLWZCWQKEE-DEOSSOPVSA-N	529.622	3.846	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(=O)c4ccco4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	100307096	SFRAVVGPIREZCO-MKWGYRPRSA-N	574.611	3.628	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(OC)c(OC)c2)c1	100308520	AVSRAYJCSMFTNI-VWLOTQADSA-N	575.647	3.555	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2ccccc2)c2sc(=O)[nH]c2S[C@H]31)Nc1ccccc1	101148795	SHFMNAWLQKWCPP-LJIOQOEMSA-N	517.632	3.548	0	40	KHAB	
O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	101393575	YAPHKTAXQNRXCF-XOSJJEKJSA-N	585.414	3.827	0	40	KHAB	
COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(COc4ccc(F)c(Cl)c4)o3)c(=O)n12	102442091	VUKBPMJEXAPCRZ-DNIZZKTOSA-N	554.983	3.824	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)nc1-c1ccccc1	103933541	ANUOWJYWYRBOCB-KRWDZBQOSA-N	524.624	3.786	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	140023319	BRJQQJXOXTYBPT-UHFFFAOYSA-N	550.637	3.800	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222726218	NSZWDJRNDJZGFT-AWEZNQCLSA-N	536.428	3.981	0	40	KHAB	
S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Br)cc2)N1CCN1CCOCC1	223152505	JLDJHGVSNTXQJR-DHIUTWEWSA-N	512.477	3.940	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](Cc2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1	223235167	XJWDAHVRPQIXOQ-SMCANUKXSA-N	607.773	3.861	0	40	KHAB	
COc1cccc(OCCNC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)c1	223507056	RHEMZDUYBFLVJS-UHFFFAOYSA-N	504.992	3.748	0	40	KHAB	
CCOc1ccc(-c2noc(CNS(=O)(=O)c3ccc(SC)c(C(=O)N4CCCC4)c3)n2)cc1	223607363	RZMOTEFUCGJNJT-UHFFFAOYSA-N	502.618	3.572	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	223700595	QHFSLFSIGQHNCS-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224049741	WRMQHLHKJHRNCQ-DEOSSOPVSA-N	501.693	3.836	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224127269	RIIWTASKKNAWBQ-QHCPKHFHSA-N	506.068	3.972	0	40	KHAB	
Cc1cccc(N(Cc2ccc(C(=O)NCc3ccc(CN4CCOCC4)cc3)cc2)S(C)(=O)=O)c1	224561508	QJRGISOJFJSVJO-UHFFFAOYSA-N	507.656	3.723	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224579697	ASIYEPJAIFDOEC-SANMLTNESA-N	545.702	3.726	0	40	KHAB	
Cc1c(Cl)cccc1N(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(=O)(=O)c1ccccc1	224710135	ZDDXWQWQYFNPCI-UHFFFAOYSA-N	528.074	3.992	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	224993059	BHHZCMWIUFKRND-UHFFFAOYSA-N	513.591	3.895	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225399150	YMUVHELEDRMOOE-RTBURBONSA-N	568.534	3.864	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225664102	JVJMDLSRZHFGIG-QFIPXVFZSA-N	517.692	3.800	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225708198	GNHRCJQDQUAYPJ-KRWDZBQOSA-N	558.926	3.913	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225727121	XWTKSTMNDLCOSU-QFIPXVFZSA-N	538.508	3.856	0	40	KHAB	
Fc1ccc(CCCNC(=S)Nc2nc(N3CCOCC3)cc(N3CCN(c4ccccc4)CC3)n2)cc1	225968154	ORTNDWCVWGDPNI-UHFFFAOYSA-N	535.693	3.698	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)CC2)cc1C	226080713	AJSIDFCZCBGLNQ-NDEPHWFRSA-N	563.676	3.515	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260873461	GCXFGDHCNXLIMR-JOCHJYFZSA-N	517.692	3.739	0	40	KHAB	
CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NC[C@H]1COc3ccccc3O1)O2	260892922	FKSIILAWCSAKOG-FNZWTVRRSA-N	522.623	3.897	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C)[C@H](Cc1ccccc1)C(=O)NC(C)C	260905041	WGCRDWHKELCPEO-MUUNZHRXSA-N	568.715	3.912	0	40	KHAB	
C[C@H](NC(=O)[C@H](C)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	260932722	MKGHDTZBVGRZKI-STQMWFEESA-N	526.986	3.794	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccccc3Cl)cc2Br)C1=O	408548912	NGLUEBYIQSCWPN-FRKPEAEDSA-N	509.740	3.756	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Br)ccc21	408572798	ABKRXDGCMLLPQM-KRWDZBQOSA-N	519.783	3.675	0	40	KHAB	
O=C(NCc1ccccc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1	408680645	OWDWGSTYYYAMLP-UHFFFAOYSA-N	509.603	3.936	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408773209	PYCJZVYUHDJZJI-JCAJYURWSA-N	608.429	3.646	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C\c3cccc(OCC(=O)O)c3)c2=O)=N1	408829099	NTVXGLLCUKUFAD-AOLPSBPOSA-N	615.502	3.813	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408907373	MOXPTTGOAXOBSS-ZMIGGIFCSA-N	552.649	3.613	0	40	KHAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n21	408956762	RSWWZWOZSVKYGS-YVLHRROSSA-N	571.449	3.687	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	408985815	NLJZKMDWSRCCNM-QPWQWLJXSA-N	553.640	3.816	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccccc1OC	409107410	RRSPNLRDMNISGI-GOOXQAOHSA-N	507.681	3.834	0	40	KHAB	
Cc1cc(NC(=O)CSC(Nc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1Br	409378058	MWYMIPAJKTYVGV-UHFFFAOYSA-N	517.405	3.803	0	40	KHAB	
CN(C)c1ncc(C(=O)N2CCOCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)c(C2CCNCC2)n1	643556947	RQGOQLCZISTMJJ-UHFFFAOYSA-N	595.100	3.945	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1F)OCCO3	919535	AKPRAISHDNYTQY-UHFFFAOYSA-N	524.526	3.558	0	40	KHAB	
COc1cccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)c1	1372649	RPXHPJNQHWVCMV-GDLZYMKVSA-N	541.608	3.998	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCCO5)c(=O)n32)cc1	1413782	JCWSUQSOPYHYKB-CMISJSSVSA-N	539.613	3.654	0	40	KHAB	
C[C@@H](CCc1ccccc1)NC(=O)CSc1nnc2n(C)c(=O)c3c4c(sc3n12)COC(C)(C)C4	2225382	QZIUOQXAVIQRFP-HNNXBMFYSA-N	511.673	3.724	0	40	KHAB	
CCCCOC(=O)[C@H]1CC=CC[C@@H]1C(=O)OCCOCCOC(=O)[C@@H]1CC=CC[C@@H]1C(=O)OCCCC	4722278	WKTFOLJCBVMBJC-NEWJYFPISA-N	522.635	3.941	0	40	KHAB	
CCC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccc(F)cc1	6501402	NUHOVWIBEQZGBB-JOCHJYFZSA-N	524.597	3.757	0	40	KHAB	
COc1ccc(OC)c([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)c1	6924646	RIGVVKMLMFYDJG-XMMPIXPASA-N	567.668	3.687	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2cccs2)cc1	6973699	JVLMRHNFPLRCRE-NRFANRHFSA-N	521.624	3.599	0	40	KHAB	
CCOC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc1)n2C	9393372	NFXSOEWISXSRDB-DPQBTTMVSA-N	501.630	3.578	0	40	KHAB	
COCCn1c(SCC(=O)N2[C@H](C)CCC[C@H]2C)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1	12706666	AWCAHQMJCDUBRC-WOJBJXKFSA-N	535.736	3.648	0	40	KHAB	
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1	13113405	QYVGMIQLLCCJPH-LFIBNONCSA-N	501.624	3.569	0	40	KHAB	
CCOC(=O)C1CCN(CN2C(=O)[C@@]3(S[C@@H](C)C(=O)N3c3ccc(OC)cc3)c3ccccc32)CC1	16682763	NJFZBZWEEVIHKZ-MYUZEXMDSA-N	509.628	3.596	0	40	KHAB	
O=C(CSc1nc2cc3c(cc2c(=O)n1CCC(=O)N1CCN(c2ccccc2)CC1)OCO3)c1ccc(F)cc1	33357878	JYCNKCAYZAZJGN-UHFFFAOYSA-N	574.634	3.978	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	35225825	VYCHMPWRUXIBHB-PNZYDNNZSA-N	522.623	3.603	0	40	KHAB	
Cc1ccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2F)c(C)c1	59671351	AZLMVVZRVKHBAB-PKOBYXMFSA-N	526.453	3.919	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](CC(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712234	YTXRGEUFEWAHGI-UFAFVJBKSA-N	562.626	3.943	0	40	KHAB	biogenic
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2c(F)cccc2F)CC1	97981548	UNLMUUGMZWSZJV-UHFFFAOYSA-N	549.621	3.815	0	40	KHAB	
CCOC(=O)CN1C(=O)[C@@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]32)c2ccccc21	98006114	FDHNRASITDMHQQ-WPISCYLLSA-N	559.622	3.965	0	40	KHAB	
O=C(CSc1nnc(SCC(=O)[C@H]2C=C3C=CC=C[C@@H]3OC2=O)s1)c1cc2ccccc2oc1=O	98044762	HJBXJQCLUFDDAY-BEFAXECRSA-N	524.601	3.875	0	40	KHAB	
COc1ccc(CCN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccncc2)cc1OC	100366835	IMVZIGBXYSBICR-GDLZYMKVSA-N	544.656	3.818	0	40	KHAB	
CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)cc(C)cc2[nH]c1=O	100385574	AKRADUSABNPDAS-DEOSSOPVSA-N	546.628	3.967	0	40	KHAB	
COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4cccc(C(F)(F)F)c4)nn23)cc1	100928635	MLDWZVQBZAYQRS-UHFFFAOYSA-N	523.562	3.965	0	40	KHAB	
COc1ccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(Br)cc3)c2=O)cc1OC	101309956	CBOGBTCXBZUXQR-UHFFFAOYSA-N	535.416	3.716	0	40	KHAB	
O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NCc3ccccc3)N2C1=O)NCCc1ccccc1	102739558	IYBCAQDODZJKSW-VWLOTQADSA-N	539.661	3.834	0	40	KHAB	
O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	103096829	IGMUGFCCVYSVMK-HSZRJFAPSA-N	576.002	3.628	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1	103531793	IHDOVVNBQYMCSF-WJQRCLFPSA-N	552.562	3.651	0	40	KHAB	
CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	108109952	MDUXGZPEDVHLLT-GOSISDBHSA-N	524.430	3.808	0	40	KHAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1ccccc1C(F)(F)F	138719984	YXIGRCVREFCYTQ-LLVKDONJSA-N	518.275	3.687	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)cc2)n1	140060999	ZYNKXFXZAWJUHA-UHFFFAOYSA-N	543.671	3.711	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222558968	CHCIOBDFFSUWOR-XMMPIXPASA-N	532.037	3.631	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223033445	VTKSCXXQGALTIF-SFHVURJKSA-N	500.448	3.621	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223253521	OBKFOWUDCZMQNJ-LJQANCHMSA-N	500.448	3.621	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)NCc2nc(-c3ccc(Cl)cc3)no2)s1)c1ccccc1Cl	223299771	NPRULNLRKJCOST-UHFFFAOYSA-N	511.372	3.626	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1	223509007	YUFNANQEXCTKII-JOCHJYFZSA-N	523.655	3.834	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1	223985723	KWVVRJLLZLBRKO-JOCHJYFZSA-N	553.681	3.843	0	40	KHAB	
Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1C	224369411	VAQPBUICYLNLSU-UHFFFAOYSA-N	509.466	3.803	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224378567	JBXUSRJRKTYJKP-VWLOTQADSA-N	569.655	3.736	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224747972	VUKVVJSVNPWGIU-KRWDZBQOSA-N	554.482	3.830	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225122665	YCUKANJQBGWTRO-QHCPKHFHSA-N	531.675	3.604	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21)Cc1ccc(Cl)c(Cl)c1	226063327	XNDZVNOLDUQKFC-VWLOTQADSA-N	576.502	3.908	0	40	KHAB	
O=C(CN1CC[C@@]2(CCCN2CCc2ccccc2)[C@@H](O)C1)Nc1ncc(Cc2ccccc2F)s1	257306200	STGRHUOBGBXWPU-LSYYVWMOSA-N	508.663	3.955	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O	260727429	JFBPUPDDELVROI-OAQYLSRUSA-N	524.083	3.837	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2	260755799	KUCAFLJWUMLLFH-XMMPIXPASA-N	572.083	3.611	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	261001256	RRHMBSCLXPFXLT-RTWAWAEBSA-N	525.671	3.946	0	40	KHAB	
CCc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(OC)cc4)cc3)C2)cc1	408580813	RMSMAUYFFAIBRK-QFIPXVFZSA-N	501.583	3.944	0	40	KHAB	
O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCN(C/C=C/c2ccccc2)CC1	408593409	NOCICZYRTDYFHT-OIHWHRODSA-N	532.504	3.707	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1	408598012	YTOOZNGFONOABZ-UHFFFAOYSA-N	500.573	3.863	0	40	KHAB	
CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1	408652181	FQNZQQGDYXSBEV-QGZVFWFLSA-N	517.376	3.859	0	40	KHAB	
CCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408830450	OHRXWOXADOSDEV-OGRZUZBBSA-N	536.650	3.994	0	40	KHAB	
CN(C)c1ccc(-n2cccc2/C=C2\NC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1	408962216	XKGBOPBWUHXIEO-STZFKDTASA-N	508.376	3.837	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1	409165911	ASBCIIBPTBBTIS-LICLKQGHSA-N	506.328	3.917	0	40	KHAB	
CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21	409386722	FXAGIRBAEQZMRG-PIJNJCDPSA-N	558.704	3.629	0	40	KHAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)c(F)c3)C2)cc1OCCCn1ccnc1	585286904	KEKRIYNCJIBSKG-UIOOFZCWSA-N	520.001	3.530	0	40	KHAB	
O=C([C@H]1CCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1	643559663	XZLLHGYBBHKYFZ-DEOSSOPVSA-N	571.715	3.757	0	40	KHAB	
CCOc1ccc(S(=O)(=O)CCC(=O)N2CCN(CC(C)C)CCCN(C(C)=O)c3ccccc3C2)cc1	643561413	KIDNKKKRLXTWBM-UHFFFAOYSA-N	543.730	3.993	0	40	KHAB	
CN1CCN(C(=O)CCc2cnn(C)c2)CCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1=O	643567308	BZSKVQDCDIEDAZ-UHFFFAOYSA-N	523.637	3.999	0	40	KHAB	
Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)c2cccc(-c3nc[nH]n3)c2)CC1	2037884032	ORMFIJFZYNYYBX-UHFFFAOYSA-N	544.656	3.502	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C2CCCCC2)cc1	1325121	CADQHUPVZMUDBP-UHFFFAOYSA-N	516.602	3.678	0	40	KHAB	
COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)Nc3cccc(C(C)=O)c3)c2)cc1	3351018	UAFDEYUPLXIWCE-SFHVURJKSA-N	510.568	3.907	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1cccs1	3766370	SGSORKYIFQOMCI-OBVMJLIASA-N	516.600	3.726	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(I)c1OCC	9262255	DWZTWYGMYOWIHT-RSYJBZMQSA-N	505.330	3.686	0	40	KHAB	
O=C(O)CCCCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br	9330869	JBBIPKXRDCZLJG-PDGQHHTCSA-N	503.349	3.710	0	40	KHAB	
CCOc1ccc(CCNC(=O)CCc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1	9831567	NMYABCXEQUZMKJ-UHFFFAOYSA-N	509.610	3.977	0	40	KHAB	
Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCCC1)c1ccc(O)cc1	12474153	NZLQCZRUIUGBQR-JOCHJYFZSA-N	507.616	3.675	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1F)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21	12483329	LOJVTEBVPSFUQV-DFHRPNOPSA-N	515.589	3.678	0	40	KHAB	
COc1cc(C(=O)N(Cc2cccnc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc(OC)c1OC	12645495	NXDVEPCQPIUORH-UHFFFAOYSA-N	503.511	3.520	0	40	KHAB	
CCCCCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2sc3c(c2c1=O)CCC3	12941181	AFLAXAXJOOTAEH-UHFFFAOYSA-N	506.675	3.515	0	40	KHAB	
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1C	13008105	WFLWPDLPWQHHMG-UHFFFAOYSA-N	501.555	3.853	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)cc2c1	19940352	DCPXFCTWEXOLCX-HHHXNRCGSA-N	513.646	3.936	0	40	KHAB	
COc1ccc(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1OC(F)F	35671678	PXYHZHPXMKSTNJ-GOSISDBHSA-N	503.589	3.798	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl	44901442	SJFPWGUQFWVWAE-UHFFFAOYSA-N	520.032	3.594	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2cc(C)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	59444180	RJTGLKICMJFGPI-UHFFFAOYSA-N	500.573	3.863	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Cl)c3C)S(C)(=O)=O)cc2)cc1	59888480	ODSDFMZUNMEEMZ-UHFFFAOYSA-N	538.047	3.863	0	40	KHAB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@@]21C	70670213	UOYVQDADFDNDIO-JOGOKDMFSA-N	593.677	3.897	0	40	KHAB	
CCOC(=O)C1=C(C)C2(Br)[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3C1(C)[C@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12	95100716	GFMCDCKEXHOBOI-OADSPTNKSA-N	637.483	3.662	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OS(=O)(=O)c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	97958725	CJVFUBDWGXPUHQ-RYOBIWAXSA-N	620.705	3.583	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Br)c(C)c3)CC2)ccc1Br	97976760	YOMIJCSRDDICKS-UHFFFAOYSA-N	552.310	3.524	0	40	KHAB	
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1)c1ccc2c(c1)OCO2	103067121	YJKFGKUSHKSIMD-UHFFFAOYSA-N	556.666	3.785	0	40	KHAB	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2=O)=N1	106016874	AAEBLYAWBVDPSE-NAIWQIQESA-N	619.143	3.654	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccc(Br)c1	138042269	AORIUKDWCBCFFT-ZRELAVNMSA-N	573.465	3.587	0	40	KHAB	
CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	150496834	GTZJXEKBDFHJCO-UVNQRVDSSA-N	654.621	3.521	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222509113	JUZQNYBRTKFVRC-XMMPIXPASA-N	532.037	3.631	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	222693432	LZVPMSDHTZKPKQ-SVFBPWRDSA-N	508.446	3.967	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222854221	MVUDPUJSNVGQKX-VWLOTQADSA-N	588.524	3.610	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223391769	QBBHCIAZKAZLLM-IBGZPJMESA-N	549.999	3.687	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223848757	IPVVSDLSRNSWMH-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223958516	ZHIFNGNQIBPDOQ-CQSZACIVSA-N	520.866	3.821	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224037617	JDSJFQXADVDZGZ-HNNXBMFYSA-N	516.010	3.716	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224298446	RSQYMCQWGLVVPI-XMMPIXPASA-N	536.094	3.981	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CSc2ccccc2)cc1	224430911	XFUGENVTTXQTQF-UHFFFAOYSA-N	512.653	3.809	0	40	KHAB	
CCCc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1	224515971	OJWGAARUXUOPCN-AREMUKBSSA-N	510.612	3.799	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224715888	GHEMZWOCVZZDMX-MRXNPFEDSA-N	544.899	3.810	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224962993	NMSKHVMDHCAYJL-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1	225198509	SSKHVNCSESLPKJ-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	225200179	YZZSLJAGPJIFOI-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C(=O)NCc3ccccc3)s2)c1	225263144	BVETVNYIDRHMQR-UHFFFAOYSA-N	507.597	3.830	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225467002	MIIMYHFQGBASHW-JOCHJYFZSA-N	551.665	3.595	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225526394	KKTJUZATRPJLLS-IBGZPJMESA-N	538.508	3.774	0	40	KHAB	
O=C(NCc1ccco1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	225546075	WMZWQLDRTGGJFX-QGZVFWFLSA-N	501.992	3.902	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225551688	NQRVBHUHZLEFLU-INIZCTEOSA-N	500.448	3.556	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225566790	UYQMBDXHHGBJQZ-NZQKXSOJSA-N	533.691	3.500	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	225698655	VYBYMTWZTNIXCS-IBGZPJMESA-N	538.508	3.713	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc(C)ccc2OC)c1	226050823	HZSDNNNNTQNQIG-UHFFFAOYSA-N	552.074	3.708	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2	260952225	TZRVCUGHFSBVJD-LJQANCHMSA-N	596.544	3.566	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260962815	LHULZAKWTDGWMT-CJFMBICVSA-N	533.691	3.582	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C3\C(=O)N(CC)c4ccccc43)c2=O)=N1	409159954	CVUHUPRUNJRKMH-JRURIKFDSA-N	566.079	3.977	0	40	KHAB	
COc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OC	409195327	HPMJTEZDWRIJAD-UUYOSTAYSA-N	528.583	3.957	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O)N1CCN(Cc2ccccc2)CC1	409198188	ZJJJKPFKIHSRBZ-IXWSDTCWSA-N	570.487	3.730	0	40	KHAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3c(C)cc(I)cc3C)n2C)cc1	409360477	QJJKRUPCPGGCSV-UHFFFAOYSA-N	565.437	3.706	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cnc(C4CC4)nc3)CCO2)C1=O	643555555	BDNBIYMRRAVING-GDLZYMKVSA-N	506.647	3.999	0	40	KHAB	
CN1CCN(S(=O)(=O)c2ccc(C(=O)N3CCC4(CCCCc5ccccc5OCCCC(=O)NC4)CC3)cc2)CC1	643561822	IOADFWDOEUBADH-UHFFFAOYSA-N	596.794	3.547	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	903446	NBSLHWGRAGTOBZ-NRFANRHFSA-N	525.009	3.588	0	40	KHAB	
CCOC(=O)c1nnn(CC(=O)N(Cc2ccccc2)c2ccc(Br)cc2)c1C(=O)OCC	2688216	QPLCFWSYYIEEOW-UHFFFAOYSA-N	515.364	3.627	0	40	KHAB	
CC[C@H](Sc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc2c(c1)OCO2)C(=O)NCc1ccco1	2976254	VEAYONXRDMQKHK-SANMLTNESA-N	562.648	3.790	0	40	KHAB	
CCOC(=O)c1c[n+]([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)ccc1N	4896403	DVKZLWGNHHSICM-RRGQHJHPSA-O	611.627	3.939	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C(=O)OCC)c1C	6599492	VZVOMRRQTXGENQ-UHFFFAOYSA-N	508.618	3.837	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccco3)n2)cc1OC	8625136	LKYPNOSPVWETQT-KDYSTLNUSA-N	595.056	3.669	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1C	14411307	HYCRPBOHSQHIIG-UHFFFAOYSA-N	527.668	3.922	0	40	KHAB	
COc1ccc([C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)N(C)S(=O)(=O)c2ccccc2)cc1	19936165	FVPZNKQONNAZGR-AREMUKBSSA-N	511.619	3.935	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)S(C)(=O)=O)cc1	59885946	JBJOVGUMVQSBRK-UHFFFAOYSA-N	531.656	3.908	0	40	KHAB	
CC(=O)N[C@H]1[C@H](Sc2nnc(COc3ccc(C(C)(C)C)cc3)n2-c2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	79232005	BYJOESPFYGWQPX-RVBPLTOPSA-N	668.769	3.892	0	40	KHAB	biogenic
C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1cccc(C(F)(F)F)c1	100293635	WAEKCQNPENDIOY-NFZBDTMGSA-N	529.556	3.868	0	40	KHAB	
Cc1c(C(c2ccccc2OCC(=O)O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C	102037451	JSMGLDZUHVRZCI-UHFFFAOYSA-N	538.604	3.926	0	40	KHAB	
CCn1cc(C(=O)N2CC=C(c3ccccc3)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1	102920372	IHLKUTZTSKBZJD-UHFFFAOYSA-N	540.089	3.997	0	40	KHAB	
COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1S(=O)(=O)N1CCCCC1	102994096	WRLFRDWDNZGXPI-UHFFFAOYSA-N	535.669	3.984	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC	103881443	WFYNNMCMIBHXGO-KYRGTEIWSA-N	594.686	3.536	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Br)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	103903982	SHHONEXCLVRPRR-RPXHZFJKSA-N	612.296	3.934	0	40	KHAB	
O=C(N[C@@H](NC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(Cl)(Cl)Cl)c1ccc(Cl)cc1	104150209	HEXYBRJMLVMRGX-UHYGZKCKSA-N	534.296	3.922	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2[C@H]1c1ccc(C)cc1	105511833	BXXMPMXJEWGGFE-OFHGOEMBSA-N	541.423	3.598	0	40	KHAB	
O=C(NCCCCNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	150374807	ANCOYCDNJXWMLV-ROJLCIKYSA-N	642.712	3.814	0	40	KHAB	
CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	150381728	YAKQZSLOIXXSML-KYJUHHDHSA-N	661.752	3.965	0	40	KHAB	
CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)CCCCC(=O)Nc2cc(C(=O)OCC)ccc2N2CCOCC2)c1	205414488	JJMDHDRBBAIVCU-UHFFFAOYSA-N	610.708	3.851	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222488899	VXHMPMBHUZAHHP-QFQXNSOFSA-N	547.718	3.972	0	40	KHAB	
COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)cc2)c1	222736485	RJEMFRNOOPDGSU-LJAQVGFWSA-N	587.654	3.985	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222747287	QMAIISFQKWZPEO-CYBMUJFWSA-N	506.839	3.576	0	40	KHAB	
CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(SC)c(C(=O)N4CCCC4)c3)n2)cc1	223607842	AXAFYTWOIWKJND-UHFFFAOYSA-N	516.645	3.914	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223643993	XEJGDNSOBBXZTB-HSZRJFAPSA-N	517.692	3.800	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223995930	HICACCVMBRSUHH-OAHLLOKOSA-N	538.453	3.614	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224275075	RKBSXXQWQVYSJZ-DEOSSOPVSA-N	532.682	3.613	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H](c1ccccc1)c1ccc(C)cc1	224354558	VGLBYMYSGNBQFE-MUUNZHRXSA-N	508.640	3.863	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224588666	PTSYPFXFLMXYLT-NDEPHWFRSA-N	597.734	3.645	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N(C)Cc1nc(-c2ccccc2Cl)no1	224982143	ZPUFNRVMNKKEIB-UHFFFAOYSA-N	519.023	3.774	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225021609	YXBDSQBPYJZJMU-AREMUKBSSA-N	527.687	3.912	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225098833	YEBQSGALRWQNSJ-DEOSSOPVSA-N	503.665	3.575	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225721373	CPHSDHJANOEHJL-LJQANCHMSA-N	596.544	3.914	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCc2ccccn2)cc1	260716759	FKAZQWGFZPADEG-WJOKGBTCSA-N	600.741	3.808	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3)Oc3ccc(Cl)cc32)cc1	260848777	PZXOTPIVHHHLMJ-HSZRJFAPSA-N	502.976	3.500	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](CC)C(=O)NC)S(C)(=O)=O	260860622	OOSLMLRAYIRMLL-HXUWFJFHSA-N	514.475	3.875	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	261037389	KGAVFJLWXGHCQA-GOSISDBHSA-N	538.508	3.856	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(I)cc3)c(OC)c2)C1=O	408547869	ALVNOKZDMYAUQB-LZYBPNLTSA-N	648.191	3.549	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc(C)c1Br	408683985	NWWHCQNZFYIFDX-QNVNORHNSA-N	505.409	3.603	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408933497	BAYGRJREIRIGST-LYFUXTGPSA-N	549.432	3.741	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1cc(C(F)(F)F)ccc1Cl	409023686	BXDLSDUUSCYVAK-UHFFFAOYSA-N	503.930	4.000	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)C2)cc1C	409388496	KQMAWWQUXZIBGK-FQEVSTJZSA-N	506.068	3.715	0	40	KHAB	
COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCC=Cc1nc3ccc(OC)cc3nc1O2	1081509998	FECQATNLQHJOIB-GTFNEXEASA-N	566.655	3.886	0	40	KHAB	
O=C(Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2)NCCc1ccc2c(c1)OCO2	1615139745	QWYCHFNOHZDBJJ-UHFFFAOYSA-N	543.664	3.998	0	40	KHAB	
COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3ccc(C)cc3[nH]c2=O)c(OC)c1	920006	AVKUYZUYNXOSBI-UHFFFAOYSA-N	510.660	3.775	0	40	KHAB	
O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	12601348	ZQFFBMDUHXYPTH-UHFFFAOYSA-N	512.968	3.510	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1	12621993	GRDUSQPXRUYNHY-UHFFFAOYSA-N	524.734	3.927	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCCCN3C(=O)c4ccccc4C3=O)o2)c1	13138157	RBCARGRGZJZNCT-UHFFFAOYSA-N	514.629	3.936	0	40	KHAB	
COc1cc(OC)cc([C@@H](NC(=O)[C@@H](c2ccccc2)n2nnc3ccccc32)C(=O)NC2CCCC2)c1	13561458	RGMCGNLUIKZJHM-KAYWLYCHSA-N	513.598	3.954	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(CN2CCOCC2)o1	17413901	YXABAMBZBVYCIF-OUTSHDOLSA-N	579.625	3.659	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4)CC3)cc2c1	19941363	KHLTTXNPECXZQH-HHHXNRCGSA-N	509.589	3.922	0	40	KHAB	
Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1C	22872705	IXSLCLOCHCIOJB-NDEPHWFRSA-N	541.656	3.882	0	40	KHAB	
O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)N1CCCN1CCOCC1	25356201	YJYKGXOZCVJEAT-HHHXNRCGSA-N	506.628	3.607	0	40	KHAB	
O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1)Nc1ccc(Br)cc1	32640220	VWCNZXVHQLGOAZ-SJORKVTESA-N	514.854	3.816	0	40	KHAB	
CCOc1ccc(C(=O)N[C@H](C(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)C(C)C)cc1	34702097	QCOMPRJXSOHFBX-VAZXNAHHSA-N	513.591	3.832	0	40	KHAB	
CC(C)(C)c1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)cc1	35432657	INBLOVOLXLHRRK-UHFFFAOYSA-N	504.450	3.847	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	59444194	BITPEIHBBDMZKS-UHFFFAOYSA-N	500.573	3.551	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)C2CCCCC2)cc1	59838100	WWNQSHPEWDIUGA-UHFFFAOYSA-N	563.742	3.510	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(I)c1OCC	205869664	DWBFXNVCKRFQSZ-LFIBNONCSA-N	530.384	3.747	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222558874	LAQSYMJOWNPLNH-DEOSSOPVSA-N	532.037	3.631	0	40	KHAB	
C[C@H](C(=O)NCc1ccco1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222721872	QJHFGUVICZKTQD-JOCHJYFZSA-N	523.655	3.730	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223279204	UCMIDRYMOKJUNK-IBGZPJMESA-N	509.619	3.845	0	40	KHAB	
O=C(NCC1(c2ccccc2)CCOCC1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	223424954	PNGCFIQVAFJGEH-SANMLTNESA-N	506.624	3.649	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223439484	JXICWKYXKVPFTQ-AREMUKBSSA-N	583.682	3.529	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	223532533	CWNGOISIABOKNI-HXUWFJFHSA-N	508.084	3.791	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223599666	PYPUSNNKOLXDRI-QHCPKHFHSA-N	517.692	3.800	0	40	KHAB	
COc1ccc(OCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)cc1	223838196	MRBPLRSJNKUPKO-UHFFFAOYSA-N	504.992	3.748	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224543875	HIUZXBDADIGHPK-DEOSSOPVSA-N	566.120	3.989	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2ccc(Cl)cc2)cc1OC	224556483	YNMWJRFIRUNGIA-UHFFFAOYSA-N	574.099	3.701	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224701123	VKZIYIRKMDOFHE-IBGZPJMESA-N	538.508	3.792	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224959126	MOHQOYBYBXBJPW-HSZRJFAPSA-N	526.074	3.867	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	224982670	VBXZCJZULGCXCH-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225116915	SAJINTGCZFCWCC-XZOQPEGZSA-N	516.708	3.557	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225199537	QTMAUJFYIRGYSC-XMMPIXPASA-N	563.692	3.865	0	40	KHAB	
COc1cccc(CNC(=O)Cn2nc(Nc3ccc(C)cc3)c(S(=O)(=O)c3ccc(C)cc3)c2N)c1	225528902	XEJHNKISWAMBPN-UHFFFAOYSA-N	519.627	3.984	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225539517	ZBFYACXEGVTWJM-AREMUKBSSA-N	565.692	3.656	0	40	KHAB	
O=C(COc1ccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1)Nc1ccccc1C(F)(F)F	256055430	GTSLOYWXKTUANM-MOSHPQCFSA-N	523.496	3.797	0	40	KHAB	
CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC2(CC1)CO[C@]1(C)CC[C@H](O)C(C)(C)O[C@H]1C2	257213549	CIBCCNPKLVYQSZ-GFTAFNIFSA-N	514.729	3.739	0	40	KHAB	
CCc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260931815	WPTLPVFQOZRQDB-JOCHJYFZSA-N	531.719	3.993	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260942294	ISZKJZJSIGDZDJ-HOTGVXAUSA-N	558.484	3.820	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260970594	IVNMQXVUDGNVDG-GOSISDBHSA-N	578.529	3.894	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S(C)(=O)=O)c1	408627742	PGZMTEKPSWIZRT-UHFFFAOYSA-N	502.976	3.993	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)O)c(I)c3)C2=O)c1	408932473	CFUCONRLWUUBBU-MFOYZWKCSA-N	552.346	3.738	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408988753	RJMMLWPXFOJNAB-LWUPDDLQSA-N	522.623	3.604	0	40	KHAB	
CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\[C@@H]4C(=O)N(c5ccccc5)N=C4C)c(=O)n32)cc1	409021377	DYNPZAUKQYENBO-JSTAEBATSA-N	560.701	3.899	0	40	KHAB	
O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C(=O)c1cccc(F)c1)CC2=O)NC1CC1	514287530	IVZNFEIZYWIIFT-PAUXOOGSSA-N	505.590	3.550	0	40	KHAB	
COC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O	524729834	LLHYTDSXYGJQTM-KWMCUTETSA-N	551.548	3.804	0	40	KHAB	biogenic
CCn1c(SCC(=O)N2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)C[C@H](C(C)C)[C@H]2c2cccc(OC)c2)nnc1-c1ccncc1	643912927	CZLIVNUVXFBVNO-FWLJPKAVSA-N	712.914	3.699	0	40	KHAB	
CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NCCCOc2ccccc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	1615161819	XIJHEMWGOCFUDO-CONSDPRKSA-N	628.770	3.899	0	40	KHAB	
CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc(OC(F)(F)F)cc1	2096186	LOTPLMLZCOMDJV-GJYPPUQNSA-N	524.565	3.636	0	40	KHAB	biogenic
CCCCNC(=O)C[C@@H]1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)Nc3ccc4c(c3)OCO4)N2C1=O	2968081	WLJSULAMRLLBBP-UGKGYDQZSA-N	535.626	3.831	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)cc1	6136603	AAQDANSDDLBBNH-DEOSSOPVSA-N	544.637	3.828	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2F)cc1	6143016	OSAOCHZBHGGTAT-AWEZNQCLSA-N	517.510	3.908	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1	6601532	HVCHZWLTSTYOLN-HXUWFJFHSA-N	513.595	3.665	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccc4c(c3)OCO4)c2=O)=N1	8817846	WFFRYVYJLVFLHK-ZDGAQAAHSA-N	513.550	3.742	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccccc2)cc1	9404964	NSEXOFAWYABVQW-UHFFFAOYSA-N	505.556	3.698	0	40	KHAB	
CCOC(=O)C1CCN(CN2C(=O)[C@]3(SCC(=O)N3c3cccc(Cl)c3)c3ccccc32)CC1	20038454	FCJXHCUIQJDUTB-RUZDIDTESA-N	500.020	3.852	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)S(C)(=O)=O)cc1	20061084	KCHGBTBCTZNQMC-UHFFFAOYSA-N	517.629	3.518	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC)c(OC)c2)c2cccc(Cl)c2)cc1	20453290	RZHBGUGDMXCXMG-UHFFFAOYSA-N	504.992	3.878	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2cccs2)c1	21577390	QFGLMBBYBFOIJG-UHFFFAOYSA-N	508.625	3.624	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)c1	32721169	ITGNONFBDGJARD-QFIPXVFZSA-N	515.657	3.669	0	40	KHAB	
COc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)CN2CCN(C(C)=O)CC2)[C@@H]3c2ccc(OC)cc2)cc1	33497071	WEXUYLAVZMJNTA-NJUMDKCDSA-N	516.642	3.991	0	40	KHAB	
O=C(NCCN1CCOCC1)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C1=O	38140011	QAUFEYITPFCZGA-YTMVLYRLSA-N	549.631	3.713	0	40	KHAB	biogenic
Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)ccc12	85603838	BSZFZMKZCRGANH-AWCRTANDSA-N	691.830	3.660	0	40	KHAB	
COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C2=O)cc1OC	97955880	KCAYKVFXSKMZSY-LPYMAVHISA-N	583.648	3.586	0	40	KHAB	
CN(C)c1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2c[nH]c3ccccc23)cc1	103017756	NJQVJUYVTLSJCZ-SANMLTNESA-N	532.666	3.817	0	40	KHAB	
Cc1ccccc1-n1c(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(Cl)cc1	103086176	PWJIRBALRVBTDA-UHFFFAOYSA-N	542.086	3.995	0	40	KHAB	
COc1ccc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)Nc1ccc(C)cc1	103139364	KJBSITLQQMHUDU-UHFFFAOYSA-N	522.539	3.650	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	105501012	MWVOGBDJFQWJAM-RTXJXEIKSA-N	577.840	3.649	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NCCCN3CCOCC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108448765	BMRKVJFXPQOHHZ-XCZPVHLTSA-N	624.779	3.528	0	40	KHAB	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccc4c(c3)OCCO4)c(=O)cc1[C@@H](NC(C)=O)CC2	108450441	QRDUCIRTJKZVMI-QFIPXVFZSA-N	575.618	3.685	0	40	KHAB	biogenic
CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)NCC(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	150381735	YAKQZSLOIXXSML-LOYHVIPDSA-N	661.752	3.965	0	40	KHAB	
CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	150398029	BDLARIQIBCQXJC-XWHIBYANSA-N	650.736	3.747	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)cc1	216480880	FCPPQYVLQFJCTF-UHFFFAOYSA-N	515.613	3.814	0	40	KHAB	
CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	222589633	OJXWPININAIVOU-OFVILXPXSA-N	501.693	3.780	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222629991	AOCJHTHKIALNOA-NRFANRHFSA-N	589.471	3.528	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	222937042	UYHNDEUPZRLQHV-DEOSSOPVSA-N	501.693	3.951	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223107340	ROWWHXFLQFKNMH-SFHVURJKSA-N	538.508	3.590	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223125901	COKYROKUPTXALK-LJQANCHMSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223160730	WHBLYYYCIYXSND-SANMLTNESA-N	543.636	3.815	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223490318	PHYLZLTXUHVFIW-RUZDIDTESA-N	551.640	3.527	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224106424	YFSOVXIKBXNSQF-QFIPXVFZSA-N	517.692	3.821	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	224567478	GAPWPFFHVPLMFN-DEOSSOPVSA-N	501.693	3.903	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	224776634	HHYPVNSYOQSHGA-MHZLTWQESA-N	581.735	3.943	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224837178	YFEAAOSOLKIXSE-HXUWFJFHSA-N	561.676	3.967	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)CCc3cc(S(=O)(=O)N4CCCCC4)ccc3OC)ccc21	225124554	CWEQKMCVAKJQOB-UHFFFAOYSA-N	503.646	3.837	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225242276	SGBIXTBBAOWMAN-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225305234	AVUYRCQNQHIREL-PBWTXFEYSA-N	508.446	3.967	0	40	KHAB	
Cc1noc(C)c1CCC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)CC1	257201086	AGFRLLWDIIVJQV-UHFFFAOYSA-N	517.070	3.729	0	40	KHAB	
CN(CC(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1ccccc1Cl)c1ccccc1)S(C)(=O)=O	260725424	WBBVTFMINXZKSD-VWLOTQADSA-N	514.047	3.618	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	260819857	XVWOIGFAKKYOPU-JOCHJYFZSA-N	533.691	3.582	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	260880140	BXRAVHHGVXIDNK-JTSKRJEESA-N	512.047	3.822	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1C	260911793	QPANIYPWDSMFSB-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)cc1	261013369	TVSFVMAYBNEDFR-LJQANCHMSA-N	506.068	3.745	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	408592253	JPLKBACKRALHMI-OAQYLSRUSA-N	577.453	3.781	0	40	KHAB	
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1	408597807	YKKHHJZONHOYJF-OEGMZDAKSA-N	503.668	3.742	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cccc(OC)c1)C(C(=O)Nc1ccccc1)=C(C)N=2	408781070	RCRWKTSKOANISQ-JQTKYWOZSA-N	583.666	3.824	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC	408830598	YSRMWRRHGUUNKS-AOLPSBPOSA-N	676.529	3.662	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCC(C)C)c(OC)c4)c(=O)n32)cc1OCC	408939934	IYYSTYWMURVOLE-TZOWMPLFSA-N	566.676	3.859	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)O	408977400	IRJGPDCJAUAULU-ZSWKDXAVSA-N	629.691	3.753	0	40	KHAB	
COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC(F)F)cc4)c(=O)n32)c1	409168354	LPPZIHJCVSVGTA-JUTHHCEFSA-N	544.576	3.805	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cccnc1)c1ccccc1Cl	409381460	MLABIDWVMLJTMP-OALUTQOASA-N	503.294	3.863	0	40	KHAB	
COc1cc(CN2CCOC[C@@](COc3cccc(Cl)c3)(OC)C2)ccc1OCCn1cccn1	585274235	XUKAIYKLSVCYIE-SANMLTNESA-N	502.011	3.921	0	40	KHAB	
COc1cccc(-n2nnc(C(=O)N3CCN(C)CCCN(C(=O)CC(C)C)c4ccccc4C3)c2C)c1	643554122	AVCMHRZKZWVHTO-UHFFFAOYSA-N	518.662	3.941	0	40	KHAB	
CCCn1nccc1C(=O)N1CCCN(CC(C)C)CCCN(C(=O)COC)c2ccc(F)cc2C1	643572545	HIJIFSIORDUWEL-UHFFFAOYSA-N	501.647	3.806	0	40	KHAB	
COc1ccc(CCC(=O)N2CCCCC3(CCN(Cc4ccccc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)cc1OC	643578825	IHMBDNATHSLHAW-WUFINQPMSA-N	582.738	3.586	0	40	KHAB	
CC[C@@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@H](c3ccc(I)cc3)N2C1=O	2250229	JUOZNHZMPYZZPQ-HOCLYGCPSA-N	500.358	3.520	0	40	KHAB	
O=C1[C@@H]2[C@@H](C(=O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3[C@@H]2C(=O)N1c1ccc(Br)cc1	2338092	GTHPUBGMNHZGTL-ZJZGAYNASA-N	540.377	3.924	0	40	KHAB	
COc1ccc(Cn2c(SCC(=O)NCc3ccccc3)nc3ccc(N4CCOCC4)cc3c2=O)cc1	2976127	MJESUPIGJDRCCH-UHFFFAOYSA-N	530.650	3.699	0	40	KHAB	
CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1	3297643	LPCSARFCQJZULE-UHFFFAOYSA-N	521.551	3.894	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1OC	6074517	XINMTLBQWCVUFT-RUZDIDTESA-N	550.591	3.774	0	40	KHAB	
CCOC(=O)c1cccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1	6195235	SLAIREGEZXLEOL-UHFFFAOYSA-N	540.619	3.929	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	14396119	AUPQFJCKCAGEQR-XXMKCSCWSA-N	522.623	3.603	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	19856036	VZLUYNQUHLTZGV-UHFFFAOYSA-N	513.641	3.690	0	40	KHAB	
Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@H]1c1c(C)nn(C)c1C	35678737	CRZOLSVNWPMZBE-KGWIZABPSA-N	502.615	3.971	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)cc2)n1	59522859	SLYDABQKFYDLPH-QGZVFWFLSA-N	543.671	3.567	0	40	KHAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)S(C)(=O)=O)cc1	59885150	OBFLEESXLTVHQZ-IBGZPJMESA-N	531.656	3.906	0	40	KHAB	
O=C(NCc1cccnc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	60028807	MXNFEPCXQBKTRX-UHFFFAOYSA-N	571.497	3.955	0	40	KHAB	
CCn1cc(C(=O)N[C@@H](C)c2ccc(F)cc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338563	VROOBJOJHSEEDX-FQEVSTJZSA-N	513.639	3.661	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	70700944	RXAQJUUQTSZYFU-VWLOTQADSA-N	587.673	3.914	0	40	KHAB	biogenic
COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1C	98046302	VOKUJVGDVVNRAG-ONUIUJJFSA-N	533.613	3.819	0	40	KHAB	
COc1cccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)c1OC	100308215	ZNSUTAKVOAGGMG-HSZRJFAPSA-N	551.669	3.674	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)c1OC	100337028	DADUWBZVWLSCDD-MUAVYFROSA-N	571.634	3.721	0	40	KHAB	
COc1ccccc1N1CCN([C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2CCc2ccccc2)CC1	100342156	QJXKGOGFHWCKQP-LJAQVGFWSA-N	535.652	3.986	0	40	KHAB	
O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCCCN1CCN(c2ccccc2F)CC1	102755174	INQSWMPIXFIVAH-UHFFFAOYSA-N	555.676	3.816	0	40	KHAB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1	103089308	HESNPBKFOHLLKJ-INIZCTEOSA-N	571.677	3.601	0	40	KHAB	
Cc1ccc(NC(=O)COC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1S(=O)(=O)N1CCOCC1	103098057	NBMRMXYBPQZUNT-UHFFFAOYSA-N	572.640	3.659	0	40	KHAB	
CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1C	103136404	RFACLYVRGMNFGE-IBGZPJMESA-N	538.622	3.983	0	40	KHAB	
CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	107564435	UZVZJGXYIFZPIW-JOCHJYFZSA-N	505.600	3.654	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccccc1OC(C)C	111495716	UBKHUJDAGGZOPP-QJWUKVPRSA-N	541.025	3.968	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	113936004	SZNNGCMHQUYDPR-UHFFFAOYSA-N	504.536	3.694	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC)c2ccccc2)cc1	222465208	GVUVQNSUBBSIFB-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223286316	UBBNDTHHXVSJAQ-QFIPXVFZSA-N	533.691	3.500	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223307891	CUDAVLYQHNQZPW-AREMUKBSSA-N	575.106	3.868	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	223393477	ICXVKUOCWNWEEW-MHZLTWQESA-N	553.681	3.761	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	223441803	YDWNYWIJOXHRMS-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)s1)c1ccc(Cl)cc1	223511602	PARJKKHAPISPBY-UHFFFAOYSA-N	506.009	3.871	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCC2(c3ccccc3)CCOCC2)c2ccc(F)cc2)cc1OC	223514270	GXOYFZPXFMWAPM-UHFFFAOYSA-N	542.629	3.903	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224270370	QZMCBJNHEYAEEL-VWLOTQADSA-N	557.713	3.789	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224690994	UKQROVFPRJYMQP-LJQANCHMSA-N	547.649	3.577	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224756358	IVIFHDIBWPZBPC-GOSISDBHSA-N	583.524	3.677	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1	225189236	CRUVGGMHRNUNGP-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225192802	PHDHEQCBRHCMKT-RTBURBONSA-N	552.093	3.947	0	40	KHAB	
COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)ccc1OC	225292305	KRFYQQLYSILTDI-AFWDCEBSSA-N	521.643	3.833	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1C	260752470	YKNIFXLYGDRAOZ-NEKDWFFYSA-N	563.676	3.515	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(Br)cc3)c(I)c2)C1=O	408548850	MBTKOLRHKJUBJA-CXUHLZMHSA-N	571.165	3.698	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCn1ccnc1)c1cccc(C(F)(F)F)c1	408625957	XOONEQYCVZPVPO-UHFFFAOYSA-N	510.538	3.621	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1cccc(C(F)(F)F)c1	408663588	YSEPZROSXHSZEI-NSHDSACASA-N	518.275	3.687	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1	408689163	RMFMSIMXYQGQGR-KVVMQPAJSA-N	546.620	3.624	0	40	KHAB	
O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O)Nc1cc(C(F)(F)F)ccc1Cl	408690344	VACTWDQHKLSCDH-CQSZACIVSA-N	510.852	3.929	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc(C(F)(F)F)c1	408691437	ZVNSJGHYMZCJOS-YHURMRGJSA-N	512.484	3.606	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	408700311	CZCSBYUPPHWLSC-UHFFFAOYSA-N	519.689	3.987	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC	409063205	IPLPKQLCMWGYJZ-UHFFFAOYSA-N	558.100	3.939	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1ccccc1OC	409164074	CDSFCKHAMDAYQD-RNHBDSLOSA-N	527.593	3.714	0	40	KHAB	
COc1ccc(OC)c(NC(=O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)c1	409377548	IGQKECLRSHOXQQ-DNQXCXABSA-N	521.522	3.795	0	40	KHAB	
CSCC[C@@H](C(=O)Nc1ccc(I)cc1C)N1C(=O)[C@H]2CCCC[C@H]2C1=O	514387306	GJMIJKFNADHKOM-UXLLHSPISA-N	500.402	3.835	0	40	KHAB	
O=C(O)CCC(=O)N1CCCCC2(COc3cccnc3)CCN(CC2)C(=O)c2ccccc2OCC1	643579271	VRKVPKSTLRHRIQ-UHFFFAOYSA-N	509.603	3.639	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	669741	CBTNIRNWXOVPCF-CBYYHRJHSA-N	517.607	3.687	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OC	2125734	YYUFKXDNNHNVFJ-ZYSRDMNZSA-N	586.666	3.970	0	40	KHAB	
COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4ccc(Cl)cc4)c(=O)n2C3)cc1	3841308	DTZAHEGOJJKCBE-FUHWJXTLSA-N	514.003	3.571	0	40	KHAB	biogenic,in-vitro
CCOC(=O)c1ccc(N)[n+]([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c1	4896414	UBFZRZOQVPUXPK-FAPGNOQXSA-O	611.627	3.939	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(Cl)cc2)cc1	6074869	QPLIUKRIWHQEGT-IBGZPJMESA-N	516.023	3.789	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccc(O)cc4)CC3)cc2c1	6134204	CNGVLCGSQKDNME-MUUNZHRXSA-N	537.624	3.579	0	40	KHAB	
Cc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)o1	12472930	PWMSLPORWOAXQD-OAQYLSRUSA-N	507.547	3.569	0	40	KHAB	
O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)Nc1nc2ccccc2s1	12475623	XZYIBASBFIOSOP-UHFFFAOYSA-N	501.615	3.862	0	40	KHAB	
Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1C	12541981	CELIVENQEGJIKZ-SBOBGEORSA-N	504.693	3.851	0	40	KHAB	
COc1ccc(C(=O)N2CCC[C@H](c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)C2)cc1OC	13083313	SJNBHKMIWWVVNV-KRWDZBQOSA-N	508.966	3.666	0	40	KHAB	
COCc1nn2c3c(nnc2c1-c1ccccc1OC)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C3	13639400	RHCKFFGKCLJLPZ-HNNXBMFYSA-N	504.543	3.885	0	40	KHAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1cccc(Cl)c1	20801758	LCEDMGOFHKDXTL-VQTJNVASSA-N	508.928	3.887	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2Cl)CC1	35104065	CLPBPRYVJHVBQC-QGZVFWFLSA-N	509.024	3.560	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(Br)c(C)c3)CC2)ccc1Br	97976800	YGTZZBPEXHRNQL-UHFFFAOYSA-N	566.337	3.914	0	40	KHAB	
O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)[C@@H]2C(=O)N1c1c(F)c(F)cc(F)c1F	98045950	GZUCNTPLJFNDCK-VPHKFGTKSA-N	550.472	3.914	0	40	KHAB	
COc1ccc(OC)c([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)c1	100314233	SOEQDLNILQUGBC-DEOSSOPVSA-N	551.669	3.905	0	40	KHAB	
CCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1cccc(OC)c1	100337747	KKCDZWMAFUXQME-BTYSJIOQSA-N	543.624	3.908	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl	102938266	CPFDZMQWNRLQBA-UHFFFAOYSA-N	600.502	3.833	0	40	KHAB	
COc1ccc(C(=O)N[C@H](CCSC)C(=O)OCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)cc1	103137189	IGFGEKFSEHLXEA-HXUWFJFHSA-N	529.640	3.861	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222488563	ZZFJQRJJSALMKA-QHCPKHFHSA-N	531.675	3.602	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)s1	222612549	ITOCNRAZKNFXCG-UHFFFAOYSA-N	513.022	3.818	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	222857628	RKHCHAMBPTZQOZ-SANMLTNESA-N	558.100	3.809	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c1	222859807	ABRANHPQCSZZNJ-IBGZPJMESA-N	515.657	3.514	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222882010	FDJRTSAZXATJHY-MRXNPFEDSA-N	589.471	3.528	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223960514	DYIDWYMNCSWDHG-QHCPKHFHSA-N	568.534	3.947	0	40	KHAB	
Cc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1	224273466	GAFWSSPJKOVNSD-VWLOTQADSA-N	547.677	3.694	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224297644	QXCCPMDZMPNQPN-QFIPXVFZSA-N	523.099	3.513	0	40	KHAB	
CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	224458419	FFDXSOBLJCMKGV-UHFFFAOYSA-N	642.583	3.789	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224615763	MAZWDCUMDPFTCC-FQEVSTJZSA-N	514.475	3.745	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	225026753	ZYFCJQIOZUKFAW-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	225383869	GXKHPXSHBAZICG-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	225484619	BVINKDRNPONVNF-IBGZPJMESA-N	664.575	3.842	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260790039	LNCPDXIBFQAKKS-OAQYLSRUSA-N	573.712	3.836	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)CC1	408600860	CVOKRQCAHFYWNE-UHFFFAOYSA-N	516.019	3.877	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(Br)cc4)c(=O)n32)cc1OCC	408943100	XZIYKGZCVKHHPO-BYUJNSPJSA-N	543.439	3.578	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c2=O)=N1	409113680	FQENMSJYVYOMIH-KXNAUXDSSA-N	596.503	3.696	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409169282	PFDCANGEQDFBEV-FWESEHMYSA-N	651.807	3.545	0	40	KHAB	
Cc1ccc(NC(=O)CSC(Nc2ccc(F)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c(Br)c1	409381010	CRXIFDNZIFFTGM-UHFFFAOYSA-N	535.395	3.942	0	40	KHAB	
CNC(=O)C12CCCCN(C(=O)COc3ccc(Cl)cc3)CCOc3ccccc3C(=O)N(CC1)CC2	643574371	SPSVYDDOLOOUQU-UHFFFAOYSA-N	528.049	3.779	0	40	KHAB	
CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)NCCC(c2ccccc2)c2ccccc2)NC(=O)c2ccccc2OCCN(C)C1=O	643578935	JYUHOBRSKKNKSI-XZWHSSHBSA-N	598.744	3.895	0	40	KHAB	
CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1C	2643072	UPLWSWAJAJJGQM-IBGZPJMESA-N	538.622	3.983	0	40	KHAB	
O=C(COc1ccccc1)NCc1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccc(F)cc1	3632453	LSWFPDMWUQPETJ-UHFFFAOYSA-N	517.586	3.783	0	40	KHAB	
CCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)o2)cc1	6481071	JILLLNXDNZGMEQ-AUSIDOKSSA-N	555.657	3.588	0	40	KHAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCc1ccccc1)c1ccc(O)cc1	6860690	JOLXJEQNIQUPSZ-XMMPIXPASA-N	529.622	3.797	0	40	KHAB	
CC(=O)Oc1c(I)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1I	8442166	XBALERTTZOHLNJ-NVNXTCNLSA-N	588.164	3.591	0	40	KHAB	
CCOc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	12490009	KKISJNXTYKWOOB-ZEQKJWHPSA-N	521.639	3.946	0	40	KHAB	
COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)N2CCCCC2)cc1	12633646	MVXWJMVUJXSZBV-XMMPIXPASA-N	503.640	3.578	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	12702033	VBVPDYRRCARSBP-QFIPXVFZSA-N	509.607	3.714	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccccc1)Cc1cc2cc(OCC)ccc2[nH]c1=O	13494740	SQBKNIPVEBGCMJ-XMMPIXPASA-N	504.591	3.630	0	40	KHAB	
O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc(C(=O)O)cc1	19952995	URBJNUQFZCJKLN-MZJWZYIUSA-N	505.474	3.749	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@@H]3C)c(=O)n2[C@@H]1c1ccc(OC)cc1	27025005	KKEHCKGDQSJITJ-KFKHIXTESA-N	502.592	3.623	0	40	KHAB	
C[C@H](CNC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1	29492004	LVEHVGKXFSITEH-HSZRJFAPSA-N	620.753	3.885	0	40	KHAB	
CSC[C@H](NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	38139920	MUJISGBIDQPIEC-GOTSBHOMSA-N	550.633	3.667	0	40	KHAB	biogenic
COc1ccccc1N1CCN(C(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)CC1	44792504	CCWOQTAYGYVBPI-UHFFFAOYSA-N	509.628	3.556	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1	100096745	BITPUGJVIAWRTP-UHFFFAOYSA-N	545.441	3.978	0	40	KHAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@@H]3C[C@H]([C@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@H]34)[C@@H]21	101175371	MYARFUYQQBTIGY-FOWKPUQNSA-N	528.652	3.563	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1S(=O)(=O)Nc1ccc(Br)cc1	102996052	SMDHLVOKVVUETG-UHFFFAOYSA-N	531.432	3.616	0	40	KHAB	
O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(C[C@@H](O)COc2cc(Cl)ccc2Cl)CC1	103003228	HRYJHKXRDWAYRA-OAHLLOKOSA-N	529.364	3.638	0	40	KHAB	
COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3N=C(c4cccs4)C[C@H]3c3ccc(OC)c(OC)c3)C2=O)cc1	103139890	NMFALSPQXFOWKS-KMRXNPHXSA-N	548.621	3.919	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@H]1c1ccc(Cl)cc1	103789145	NOGGAROVTNVGOU-QMJOVRGKSA-N	538.931	3.708	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222725328	TWXNFXDPAVBWJS-SFHVURJKSA-N	524.083	3.755	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224058426	MHOYQUVPNMVTHK-NRFANRHFSA-N	515.676	3.554	0	40	KHAB	
CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N3CCCC3)cc1)O2	224324832	CIUUTXUCWYWYBV-LJAQVGFWSA-N	627.785	3.920	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224575971	MRHPBPKXDFAPRG-AREMUKBSSA-N	601.697	3.990	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224644627	OXRHPZNQISYIFG-HSZRJFAPSA-N	517.692	3.658	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224656308	WVBXPYFKQFNAJU-SFHVURJKSA-N	522.067	3.591	0	40	KHAB	
Cc1cccc(C)c1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224988497	MZRZTHXWUGCKFV-QHCPKHFHSA-N	513.704	3.978	0	40	KHAB	
CN(Cc1nc(-c2cccc(Br)c2)no1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1	225661998	JCYXTUATLWLVSJ-UHFFFAOYSA-N	517.405	3.619	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225686410	GHXKTQWHWKQWKN-JOCHJYFZSA-N	583.682	3.982	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225704306	MQCSGXOHLUXXBO-LJQANCHMSA-N	596.544	3.914	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1c1ccc2c(c1)OCCO2	230045621	UQRYPVGZWLLCCE-QWPFQWAGSA-N	554.990	3.760	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1OC	408630888	XOWRHJPTHKSYHZ-UHFFFAOYSA-N	546.045	3.734	0	40	KHAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2Cl)cc(C(=O)OC)c1	408635464	BPZPGEVWEMQSPU-UHFFFAOYSA-N	562.984	3.740	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3cccc(C)c3)S(C)(=O)=O)cc2)c1	408677270	CAEPDXPKWDWWMN-UHFFFAOYSA-N	561.682	3.998	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC	409097695	NVJHXXRZNQUNEH-WLGHQHAYSA-N	556.084	3.783	0	40	KHAB	
COc1ccc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccc(Br)cc43)c(=O)n21	409121077	XVDPLQWYNGRODQ-HOGKFDNTSA-N	616.921	3.958	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409149789	QXEZPMQRUQXMHD-AYWGPLOBSA-N	596.503	3.695	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	409333208	NSNXVPNFIJZMMP-UHFFFAOYSA-N	555.653	3.531	0	40	KHAB	
CCOC(=O)CN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21	409385600	AWBMRLLIFUMAOC-HNWSYWITSA-N	638.746	3.545	0	40	KHAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccccc5)ccc41)CC[C@@H]3O)N(C1CCC(F)(F)CC1)C2	514287630	RWDKBYMGROZXHT-USJHEHEUSA-N	583.676	3.911	0	40	KHAB	
Cc1noc(C)c1S(=O)(=O)NCCC(=O)N1Cc2ccccc2NCC[C@H]2CC[C@@H](C1)N2CCC(C)C	643567610	LOXSABUMMQBGPO-RPWUZVMVSA-N	531.723	3.683	0	40	KHAB	
CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CC3CCN(C)CC3)Cc3ccccc31)N2Cc1ccccn1	643567712	RJKMHZDOYLVCGU-WUFINQPMSA-N	503.691	3.932	0	40	KHAB	
CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCCc2ccccc2)CCC(=O)NC2(CCCCC2)C(=O)N1	643579435	YOMRMQSKVXYSEK-RRPNLBNLSA-N	576.738	3.667	0	40	KHAB	
COc1cc([C@H](CC(=O)NCc2cc(=O)n(C)c(=O)n2C)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC	1547138802	SCLACSVARYFBNG-LVXARBLLSA-N	707.777	3.841	0	40	KHAB	biogenic
COc1cc(C(=O)OCCN(C2=NS(=O)(=O)c3ccccc32)c2cccc(C)c2)cc(OC)c1OC	1461786	BWZJTHIHEGMPIH-UHFFFAOYSA-N	510.568	3.833	0	40	KHAB	
O=C(c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2cccc(Cl)c2)CC1	2959219	GFEVBAWVHVICQZ-UXHICEINSA-N	525.483	3.636	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(CCc2ccc(OC)c(OC)c2)C(=O)Cn2nnc3ccccc32)cc1O	6074814	IPBSLQNHFOBWGD-LJAQVGFWSA-N	575.666	3.890	0	40	KHAB	
O=c1nc(C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)[nH]c2c1nnn2Cc1cccc(Cl)c1	6161750	KQCCQJREOGRVKA-UHFFFAOYSA-N	535.029	3.938	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1cccs1	6631497	DYSVVCLQHSYSKV-HXUWFJFHSA-N	515.661	3.835	0	40	KHAB	
COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)N2CCOCC2)cc1	12521247	NJQFZLSGGKCHBJ-SANMLTNESA-N	509.628	3.608	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(=O)OC)cc1	13023512	OQGJSFBYRORPOR-VWLOTQADSA-N	514.586	3.692	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1	13134917	GXEDQDNPXRBEHM-UHFFFAOYSA-N	511.648	3.860	0	40	KHAB	
COc1ccc([C@@H]2SCC(=O)N2CCN2C(=O)CS[C@@H]2c2ccc(OC)c(OC)c2)cc1OC	16227273	CGOPAQHZDPCHLF-PSWAGMNNSA-N	504.630	3.569	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)S(C)(=O)=O)c(OC)c1	59884870	XJMHAYCEQFQNOA-UHFFFAOYSA-N	568.073	3.871	0	40	KHAB	
COC(=O)Cn1c2c(sc1=O)[C@@H](c1cc(OC)c3c(c1OC)OCO3)CC(=O)N2c1cccc(Cl)c1	100251123	PBLFYYNPVUCEQE-OAHLLOKOSA-N	532.958	3.682	0	40	KHAB	
COCc1cccc(N2C(=O)C[C@@H]([C@@H]3C=C(C)[C@H]4C(=O)N(c5cccc(COC)c5)C(=O)[C@@H]4C3)C2=O)c1	100283515	ZBWYVZCZEVKCGU-JOXZGHKQSA-N	502.567	3.631	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1OC	100310105	AAYJPSMWMNMVLH-QFIPXVFZSA-N	539.658	3.761	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	102778690	XXKZPOAFFMXXOP-QHCPKHFHSA-N	574.055	3.631	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	109827643	MBOOSKQIQHTSIW-KMBIYUNPSA-N	552.649	3.611	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	197831787	YFACPYIDZLSMNJ-LJAQVGFWSA-N	684.818	3.507	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	222464913	VCUJLFFBCXRYNU-JOCHJYFZSA-N	523.655	3.671	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222917249	KPWCSYBLXAITKH-HXUWFJFHSA-N	572.083	3.860	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223392275	QQFSYQWWQIZZFH-AREMUKBSSA-N	583.707	3.770	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223603394	ZANUVOUXWMEQCD-JOCHJYFZSA-N	554.109	3.845	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223643845	IBTMSBCWWCNUTI-HSZRJFAPSA-N	517.692	3.800	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223867826	GGIZJEBUUUGVIH-OAQYLSRUSA-N	631.723	3.999	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	223871897	SWFFJLSVDBWRGZ-OAQYLSRUSA-N	505.656	3.932	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223974075	BUMVVQXIYRZZKS-DEOSSOPVSA-N	561.701	3.694	0	40	KHAB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O	224410938	QQBRLAVVAKVDEA-DEOSSOPVSA-N	572.149	3.563	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225263337	MSKUNYJGIIJSTO-OAQYLSRUSA-N	542.471	3.688	0	40	KHAB	
COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)ccc1NS(C)(=O)=O	225436534	OOFJHIIDMFSNQJ-LOSJGSFVSA-N	534.667	3.884	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	225531026	FIGYBCODOUACPR-MHZLTWQESA-N	521.683	3.764	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	225719944	ANMNLTDBGHXBLV-SFHVURJKSA-N	566.518	3.607	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@@]3(C)C=C[C@]21O3	227148140	IBMKJQDYGWCIDC-QARNNDALSA-N	508.018	3.934	0	40	KHAB	
CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@@H]2O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@@H]4N(C)C3)(C(C)C)C(=O)N21	248165636	ZOBUOKPWCAUBFK-PDFVZVGZSA-N	638.607	3.873	0	40	KHAB	
Cc1cc2c(cc1C)C(=O)C[C@H](c1cc(C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)cc3c1OCOC3)O2	253387715	BHRXLMIIGHQZNI-XINZFJMUSA-N	770.884	3.581	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(C)c(C)c3)Oc3ccc(C)cc32)cc1	260846323	LZJZBOHTUAIQDZ-AREMUKBSSA-N	510.612	3.772	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](CC)C(=O)NC)S(C)(=O)=O	260856001	INKAOLFLZXSAPS-OAQYLSRUSA-N	524.083	3.838	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	260934952	NSQGVFCHNBKUKZ-ACJLOTCBSA-N	507.461	3.819	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	260984983	OUSKNAWLAWUWSX-MSOLQXFVSA-N	554.507	3.556	0	40	KHAB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)Nn1c(C(=O)Nc2ccc(F)cc2)cc2cc(Cl)ccc21	408582860	YDOJALNRTBJVTI-UHFFFAOYSA-N	508.893	3.801	0	40	KHAB	
COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)c(OC)c1	408595511	QPBAKQZYZFLETF-NRFANRHFSA-N	519.417	3.995	0	40	KHAB	
Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31	408641508	MFPQWWNPGXTICX-HGYOJDLMSA-N	500.526	3.650	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408724799	CMEZKRKSFSOGIC-KAPURRDVSA-N	554.793	3.649	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Cc2cccc(C)c2)cc1	409063157	HTUXBLDYBAZPDF-UHFFFAOYSA-N	535.666	3.567	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c2=O)=N1	409151323	GBYHOFUPKBNXJC-NLTKXKDSSA-N	589.714	3.588	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c2=O)=N1	409176212	YSZCWYQVRICJOR-ZNRKBWGRSA-N	619.740	3.597	0	40	KHAB	
Cc1cc(NC(=O)CSC(Nc2ccc(F)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1Br	409378765	RKNYROQLTZQAHD-UHFFFAOYSA-N	535.395	3.942	0	40	KHAB	
COc1cc([C@H]2CC(=O)N=C3N=CNN32)cc(I)c1OCc1c(F)cccc1Cl	409381062	RHOZTEKLKMIIPB-OAHLLOKOSA-N	528.709	3.847	0	40	KHAB	
O=C(c1ccc(S(=O)(=O)c2ccc(Br)cc2)o1)N(Cc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1	526052288	RMZIMIRFZRORGF-SFHVURJKSA-N	556.431	3.844	0	40	KHAB	
CCc1nccn1CCCOc1cc(CN2CCOC[C@@](O)(COc3ccc(F)c(F)c3)C2)ccc1OC	585281776	RIRFWCOTIXJMNP-MUUNZHRXSA-N	531.600	3.844	0	40	KHAB	
C[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(C(=O)CCCc3nc(-c4ccco4)no3)CC2)C(=O)N1	643560733	FFMQOYODJWYVHN-OAQYLSRUSA-N	563.655	3.759	0	40	KHAB	
O=C1NC[C@@H](Cc2ccccc2)NC(=O)C2(CC=CCOc3ccccc31)CCN(C(=O)c1cccnc1)CC2	2037826434	VFOYAYVPKNFFDE-AREMUKBSSA-N	538.648	3.800	0	40	KHAB	
C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@H]2C	2059553961	ZNEIIZNXGCIAAL-QLIBPGSMSA-N	578.787	3.618	0	40	KHAB	
COc1cc([C@H]2C(C(N)=O)=C(C)N=C3N=CNN32)cc(Br)c1OCc1ccccc1Cl	960109	GBNPBXKSMYYIMQ-SFHVURJKSA-N	504.772	3.709	0	40	KHAB	
CC(=O)CCC(=O)O[C@H]1C[C@H](n2cnc3c2N=CN[C@@H]3NC(=O)c2ccccc2)O[C@@H]1O[P@@](=O)(O)Oc1ccc(Cl)cc1	5225312	BFXPUCOJJXHAIP-GMQDUPROSA-N	631.966	3.950	0	40	KHAB	
CCN(CC)C(=O)CSc1nc2cc3c(cc2c(=O)n1CCCCCC(=O)NCc1ccc(OC)cc1)OCO3	8673686	VOAHJZJUPVCJAN-UHFFFAOYSA-N	568.696	3.971	0	40	KHAB	
COc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)[C@@H](C(=O)Nc2ccc3c(c2)OCO3)C(C)C)cc1	8712880	IXIYUHHEZYACBW-HHHXNRCGSA-N	543.576	3.645	0	40	KHAB	
COc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@H]2c2ccc(F)cc2)cc1	9380899	YBGBZWRZFQNCSB-QHCPKHFHSA-N	503.577	3.746	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2cc(OC)ccc2OC)cc1	11852504	KGWKEMRLRVPEBM-UHFFFAOYSA-N	565.608	3.715	0	40	KHAB	
Cc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)o1	12472788	ZOBDVCBPEHBRRU-JOCHJYFZSA-N	503.584	3.739	0	40	KHAB	
Cc1ccccc1[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	12483721	ZWDPVPMBJPOTDR-NEKDWFFYSA-N	515.589	3.944	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)c1	13464738	WACPMRJGFHMRHO-UFHPHHKVSA-N	529.597	3.518	0	40	KHAB	
COc1ccccc1[C@@H](CNC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O)N1CCCC1	32983091	FITUZFBYVRHFCA-FUFSCUOVSA-N	500.599	3.569	0	40	KHAB	
CC(C)Cn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(SCC(=O)Nc3ccc(F)cc3)nnc12	33256689	YDHCHZXBIGOERB-UHFFFAOYSA-N	510.595	3.708	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(Cl)c(Cl)c1	59852342	RPYJLYIPZOKDIF-UHFFFAOYSA-N	529.427	3.594	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)c2ccc(Cl)cc2)cc1	60028128	ZQCOQHADFFBNSK-UHFFFAOYSA-N	582.100	3.878	0	40	KHAB	
COc1cccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccc(F)cc2)c1	79112473	ZZMKOVVQXBYWGT-HSZRJFAPSA-N	503.577	3.746	0	40	KHAB	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@@]43[C@@H]65)C2)C1	95540409	OGWKCGZFUXNPDA-HNURHYRESA-N	824.972	3.518	0	40	KHAB	
CCOC(=O)C1=C(CN(CCOC)C(=O)c2ccc(C(=O)C(F)(F)F)cc2)NC(=O)N[C@@H]1c1cccc(F)c1	98008940	IBCHCJHKKWFFEC-OAQYLSRUSA-N	551.493	3.531	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)o1	100324704	SDCBYQYZGYHTMR-QFIPXVFZSA-N	539.564	3.704	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1	101384902	LGCAMOACTWRKSG-BESNRVDSSA-N	547.615	3.911	0	40	KHAB	
CC(C)Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(F)c5)sc4n3)CC2)cc1	101873215	INVLONVZQZVKKD-UHFFFAOYSA-N	541.674	3.662	0	40	KHAB	
COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2Nc3cc(C(F)(F)F)c(S(N)(=O)=O)cc3S(=O)(=O)N2)cc1OC	102936172	MDAGWZKRUSWBAZ-DEOSSOPVSA-N	609.608	3.625	0	40	KHAB	
O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	150481311	YAVMICYOVIIDNP-UHFFFAOYSA-N	761.303	3.881	0	40	KHAB	
O=C(CN1C(=O)S/C(=C/c2cc(Br)cc(I)c2O)C1=O)N1CCCCC1	205803416	SZNMTGPUIHVEMT-NTUHNPAUSA-N	551.200	3.808	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	222453416	LGZDKSCQUCBGTG-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222521956	OXCZSLBWOQRXHY-PGRDOPGGSA-N	568.534	3.946	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCNc3ccnc4cc(Cl)ccc34)C2)cc1OC	222574459	JEOLDSWGQQOVGC-GOSISDBHSA-N	547.077	3.925	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)CC2)cc1Cl	222602162	VNGQGIYKJJFLRF-UHFFFAOYSA-N	534.078	3.943	0	40	KHAB	
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c2ccccc2O1	222653457	OPTUWMQGQZVGTB-PMERELPUSA-N	585.682	3.697	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222873823	WJTLLANZMFRAFM-NRFANRHFSA-N	517.667	3.876	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222986036	STYBNALGAFZMFY-LJQANCHMSA-N	534.000	3.987	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223467488	PYDJADVDCXUPOR-AREMUKBSSA-N	525.646	3.676	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	223532663	GJXREMMBQGHBOH-HXUWFJFHSA-N	508.084	3.791	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224175778	JBYDNASIUBKJLU-HSZRJFAPSA-N	517.692	3.883	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O	224698322	JFJXANZHVBIKMV-KRWDZBQOSA-N	514.420	3.767	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1	224834718	PJHCKOYDONXGTH-SANMLTNESA-N	565.692	3.654	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	225416067	ILXBDOMWRLARKV-DEOSSOPVSA-N	503.665	3.575	0	40	KHAB	
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCC1(c2ccccc2)CCOCC1	225430573	PNJVHGZLUUCGMD-UHFFFAOYSA-N	522.623	3.518	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225434813	NYOBQCKZGAKSFN-VQTJNVASSA-N	508.084	3.789	0	40	KHAB	
CCCc1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)no1	257277464	NYCAWVZODMWBFO-AREMUKBSSA-N	503.043	3.746	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260747333	ACYOIJPFUYATMJ-JOCHJYFZSA-N	529.703	3.760	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260797790	NVSNZZFBNZZEJC-HXUWFJFHSA-N	503.640	3.766	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260813203	VAEAZRLVCPLILZ-OAQYLSRUSA-N	515.676	3.554	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	260862981	TZDYYXQTOHSJHE-HHHXNRCGSA-N	613.733	3.860	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	261087953	SPKUGJILCFSSNF-IRXDYDNUSA-N	542.471	3.686	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)c(Br)cc1OCc1cccc(C)c1	408549502	UQOBERBCCPWASN-GIJQJNRQSA-N	503.349	3.801	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	408623520	ROEJHJQSRLMYIS-UHFFFAOYSA-N	555.653	3.613	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OCC)cc1	408821765	APJUDYRZPAPKBX-YMSBRDKKSA-N	585.476	3.885	0	40	KHAB	
CC[C@@H](C)Oc1c(Cl)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1OC	409097488	MKAINVYNAPOLMY-LLVKDONJSA-N	569.105	3.651	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@H]1c1cc(Br)ccc1OC	409109809	LWJROFFMUXVVLK-MRJHHRETSA-N	647.345	3.679	0	40	KHAB	
Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)cc1	409136560	RTMNTXVONUYJBG-AWEZNQCLSA-N	535.411	3.950	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(I)c1OCC(=O)Nc1ccccc1	409172241	DYEIFZZYOHTWCK-GZTJUZNOSA-N	535.338	3.620	0	40	KHAB	
CC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)Cc2cn(C)c3ccccc23)CC(=O)N1	643556672	OGCACQADURLXAR-XMMPIXPASA-N	539.076	3.946	0	40	KHAB	
O=C1CN(C(=O)Cn2ccc(C(F)(F)F)n2)CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](Cc2ccccc2)N1	643559183	PJJIXMMNQUZJLT-NRFANRHFSA-N	592.018	3.714	0	40	KHAB	
Cc1ccc(C(C)C)c(OCCNC(=O)[C@@H]2CCC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)c1	643580853	WUYSLCFJTLNNDA-KYJUHHDHSA-N	628.770	3.771	0	40	KHAB	
O=C(NC1CCCCC1)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	901199	GKTZMVSMHMDNNR-SANMLTNESA-N	501.543	3.976	0	40	KHAB	
COc1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(CCc4ccccc4)c(=O)[nH]c3=O)N2)c1	1271037	ZWDJQHOPMKMHEK-UHFFFAOYSA-N	512.410	3.980	0	40	KHAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3c(F)cccc3Cl)c2=O)=C(C(=O)OC(C)C)[C@H]1c1c(F)cccc1Cl	1799736	QKINPFDNMDQMDX-OLROSQPISA-N	595.451	3.914	0	40	KHAB	
COc1ccccc1CNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O	2967367	RDIWHUKQHPOWRU-HSZRJFAPSA-N	566.643	3.692	0	40	KHAB	
CC[C@@H](C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C)[C@@H]1CCS(=O)(=O)C1	3441155	USCUTMIVIGFCEW-WOJBJXKFSA-N	513.685	3.909	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1	6973674	XHEKKUAPPDSIBG-NRFANRHFSA-N	528.034	3.933	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3Br)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	8407546	SMNRSUVYAUPXIV-XOBACGFXSA-N	603.491	3.595	0	40	KHAB	
CN[C@@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(=[N+]3CCN(c4ccccc4OC)CC3)c(O)cc21	9066940	PATQVDXEEHNQRS-HSZRJFAPSA-O	532.661	3.593	0	40	KHAB	
CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2c(F)cccc2Cl)CC1	12521939	FBVXSFCPLUAESS-UHFFFAOYSA-N	509.047	3.587	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(CC)CC(=O)NCc3cccs3)cc2)cc1	12536072	PCRQPURVNKEONC-UHFFFAOYSA-N	501.630	3.726	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(C)C)C(=O)O	12884094	PRSSXAGTWUPFHZ-HJNYFJLDSA-N	517.667	3.712	0	40	KHAB	biogenic
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)cc2c1	20080012	UQLORGJESYJRFP-HHHXNRCGSA-N	513.646	3.611	0	40	KHAB	
COc1cc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1OC	20109238	CAURDSOMSVQQGE-UHFFFAOYSA-N	515.010	3.955	0	40	KHAB	
COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1OC	20455617	BIVPBZUFSGQPJL-UHFFFAOYSA-N	525.465	3.667	0	40	KHAB	
Nc1nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)[nH]c(=O)c1NC(=O)c1ccc(Br)o1	38139083	LYNZOBOFEZWWII-UHFFFAOYSA-N	548.297	3.589	0	40	KHAB	
CCOc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)ccc1O	38145922	YVFIDQAYLBHHRW-CHJDUVSTSA-N	589.649	3.623	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	60060080	RHRNNVGXGQCGEP-UHFFFAOYSA-N	540.598	3.856	0	40	KHAB	
COc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(c2ccc(N4CC5=C(C4=O)[C@H](c4ccc(OC)cc4)NC(=O)N5C)cc2)C3)cc1	98048342	JXIJWFFGDGRABG-KYJUHHDHSA-N	620.666	3.698	0	40	KHAB	
CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1	100370673	ARWGUFSXPXMPHG-UPVQGACJSA-N	534.592	3.606	0	40	KHAB	
Cc1ccccc1[C@@H](OC[C@@H](O)CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1)c1ccccc1	100901273	PGNYEIFCRDOLDV-IDISGSTGSA-N	534.600	3.886	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1cc(Cl)ccc1Cl	215898821	OJEZTLSQUIRWRC-UHFFFAOYSA-N	529.427	3.594	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	222419897	KLZPCCVUKDVAIX-QFIPXVFZSA-N	583.707	3.770	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223376163	UVGNDWLEJQSPDP-NRFANRHFSA-N	554.109	3.845	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223445563	WZVYPNAZIKBHQV-RUZDIDTESA-N	551.640	3.527	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	223509953	COGGLUDCUNJKAZ-JOCHJYFZSA-N	547.718	3.974	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223909555	OLLBCVCKQYBDMX-MRXNPFEDSA-N	636.350	3.763	0	40	KHAB	
C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224409238	WKVAECREAZOIRX-QGZVFWFLSA-N	578.540	3.518	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3CN3CCCCC3)Oc3ccccc32)cc1	224838968	HFXBMNZKKWAWKB-NDEPHWFRSA-N	535.666	3.954	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	225220240	BNDIPTKQPFXAME-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	225530990	FIGYBCODOUACPR-HHHXNRCGSA-N	521.683	3.764	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1OC	225791515	NFAZAOBEMSHAND-UHFFFAOYSA-N	546.045	3.589	0	40	KHAB	
COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCS(=O)(=O)N3CCCCC3)CCOCC2)cc1	257333307	YBAOZTDYNFOBLC-UHFFFAOYSA-N	518.651	3.773	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2	260820191	WASSSDFROBMVFG-HXUWFJFHSA-N	561.676	3.619	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260821539	YHSLKGFXFDSAET-GOSISDBHSA-N	534.078	3.785	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260902376	OUBDGPNLCHICDL-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
O=C(c1ccccc1)N1CCN(C(=O)c2nc([C@@H]3CCCN3C(=O)c3ccccc3)n3ccccc23)CC1	306131783	KPLKKHLUNUVOHW-VWLOTQADSA-N	507.594	3.910	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(C/C=C/c4ccccc4)CC3)C2)cc1Cl	408592151	KGNYNMDKMZLOOJ-XPUAEESYSA-N	518.079	3.607	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1	408825736	FJVXWSNFSHUFHF-HZHYMEEXSA-N	540.597	3.642	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	408847584	NPUVQYONINAQNT-LWUPDDLQSA-N	520.607	3.511	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408974964	GUZSTSNKEIXULY-LJJBLSSYSA-N	587.492	3.977	0	40	KHAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1Br	409036185	AJOBEXVBTWWPMA-FBHQFGEZSA-N	527.440	3.960	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409156430	FUAWWDRBGIXAIE-NUGJUAEZSA-N	653.757	3.954	0	40	KHAB	
CS(=O)(=O)CC[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2C1=O	409182894	PGFCCQVMRGQEMC-XMMPIXPASA-N	660.484	3.859	0	40	KHAB	
COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1cc2c(cc1Br)OCO2	2796903	ACWOCSFNIXKJFG-UHFFFAOYSA-N	516.344	3.900	0	40	KHAB	
CCOC(=O)c1c(C=O)oc2c(C)cc(OC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c(Br)c12	3268614	RSRIGMNCGBJQAL-UHFFFAOYSA-N	538.372	3.962	0	40	KHAB	
CCCCn1c(N)c(N(CCOC)C(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)c(=O)[nH]c1=O	3421748	AJRYJECNPUFKSY-UHFFFAOYSA-N	565.077	3.609	0	40	KHAB	
COc1ccc(CCNC(=S)N(CCCN2CCOCC2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1OC	6301293	MHICEQXLAWWNBY-UHFFFAOYSA-N	552.741	3.804	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2OC)cc1	6601535	ZHYWJIIILJTQNJ-JOCHJYFZSA-N	555.657	3.543	0	40	KHAB	
O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1ccccc1C(F)(F)F	9578342	VBRJNXOBGMRFII-UHFFFAOYSA-N	500.506	3.846	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2c[nH]c3ccccc23)c1N	12467843	BDLOQTNMKLQYFO-NRFANRHFSA-N	522.656	3.810	0	40	KHAB	
CC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	12489608	HFLWESASGJVYIL-OZXSUGGESA-N	519.623	3.750	0	40	KHAB	
COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COC(=O)[C@@H]2COc3ccccc3O2)cc1OC	12541162	BIVSRTCJJSIUPL-JPYJTQIMSA-N	508.552	3.826	0	40	KHAB	
CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl	13012866	ALSDWMCYOLPEOE-UHFFFAOYSA-N	508.383	3.578	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	14397708	YWVSLXOGZXCXPR-UHFFFAOYSA-N	519.403	3.982	0	40	KHAB	
O=C(CSC1=NS(=O)(=O)c2ccccc2N1Cc1ccccc1)N1CCN(c2ccccc2F)CC1	21117837	LHMZFTDJUJKODS-UHFFFAOYSA-N	524.643	3.973	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)cc1OC	22531668	ZGTHPYCLMWYBQL-UHFFFAOYSA-N	509.584	3.908	0	40	KHAB	
COc1cc([C@H]2[C@H](C(=O)OCc3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)OCc2ccccc2)ccc1O	36034669	IFDAJMORJMNCKW-TXQUNOLYSA-N	518.562	3.927	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1	59837790	AGZVSKKMXYTXBJ-UHFFFAOYSA-N	570.520	3.751	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3N(C)S(=O)(=O)c3ccccc3)cc2)n1	59924459	ZZAXQAQMOONADB-UHFFFAOYSA-N	551.650	3.972	0	40	KHAB	
O=C1C[C@@H](N2CCC(O)(c3ccc(Br)cc3)CC2)C(=O)N1c1ccc(Br)cc1	95101416	QGHSSYSDDFZVRT-GOSISDBHSA-N	508.210	3.827	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	97947637	XMEZYALTHIPZPZ-JGTYQCAFSA-N	541.025	3.776	0	40	KHAB	
CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(Br)cc3F)c2)C1	97986386	YEXLYMJGUWWMRV-CYBMUJFWSA-N	531.375	3.943	0	40	KHAB	
O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1)NCc1ccc(F)cc1	97987874	FRGIMHJHFMGWFG-UHFFFAOYSA-N	549.675	3.513	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@H](c6ccc(F)cc6)[C@H]45)[C@@H]3C2=O)c1	101175748	AXFWFOFSPNAPJW-DCEMADLZSA-N	549.649	3.996	0	40	KHAB	
CCO[C@H](C)SCC(=O)NC[C@@H](CCC(=O)Oc1c(F)c(F)cc(F)c1F)NC(=O)CS[C@@H](C)OCC	101439795	UFSIKVGARWRNPQ-SOUVJXGZSA-N	572.643	3.761	0	40	KHAB	
O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	102917446	DPBGXPMROMKEFW-UHFFFAOYSA-N	542.539	3.551	0	40	KHAB	
COc1cc([C@H]2c3cc4c(cc3[C@H](OC(=O)c3ccccc3C(=O)O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	104283426	IXWWPLWYUPGNIQ-UBLBMGLWSA-N	562.527	3.972	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)CC2)cc1	105351716	KCKXHVAQZAADBM-UHFFFAOYSA-N	564.664	3.810	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105515291	XAJCIYLTBFWAGS-KEQCBNTKSA-N	536.650	3.850	0	40	KHAB	
COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)CC[C@H](OC(C)=O)C[C@H]1[C@H](O)[C@@H]3O	118914751	KSCWIOGZGIBWFU-PICJHEHWSA-N	522.679	3.650	0	40	KHAB	
Cc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1	222580614	NJUJEBAHVVVWED-MHZLTWQESA-N	561.704	3.942	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	222706853	HTJRDWAPPPMTHY-NRFANRHFSA-N	517.692	3.882	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	222805904	GJIUWYZPDIWWAF-FQEVSTJZSA-N	557.644	3.592	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223266789	DUJLIKJSVLQLOW-IBGZPJMESA-N	522.401	3.591	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223796561	UCFVRBNZAWFSAF-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
C[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc(S(C)(=O)=O)cc1	223896158	VNNUJXUMIMCIBD-MRXNPFEDSA-N	502.639	3.554	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	224123413	BQADUBKKONFBRD-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccc(C)cc2)cc1OC	224368920	WKLMSUXHNFUHAC-UHFFFAOYSA-N	631.773	3.577	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(Cc2cccc(Cl)c2)CC1	224402359	GXOWKWAOPCFVLT-UHFFFAOYSA-N	520.095	3.922	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224902945	WIGAACMSDIHBIM-KRWDZBQOSA-N	572.511	3.864	0	40	KHAB	
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c(C)n1CCCN1CCOCC1	225391316	CNONPMQVTJESPI-SXOMAYOGSA-N	568.769	3.771	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225743374	DLVVGIWVLMTBTP-AREMUKBSSA-N	547.677	3.634	0	40	KHAB	
COc1cc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc(OC)c1OC	225749380	RKFFJBASZGLMAK-UHFFFAOYSA-N	500.598	3.616	0	40	KHAB	
O=C(NCCSc1nc(-c2ccccc2)n[nH]1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1	225848091	JFEINNZBDPYDMQ-UHFFFAOYSA-N	505.625	3.745	0	40	KHAB	
Cc1cccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	260792107	NIOMKOSRFPVZAM-JOCHJYFZSA-N	501.693	3.916	0	40	KHAB	
COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)c(Cl)c3)cc2)cc1	408561159	RALWDNNLJOCCHQ-UHFFFAOYSA-N	504.992	3.896	0	40	KHAB	
CS(=O)(=O)N(CC(=O)NC(c1ccccc1)c1ccccc1)c1ccc(I)cc1	408625939	JSDAOPURENKEPQ-UHFFFAOYSA-N	520.392	3.963	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCN(Cc2ccccc2)CC1	408637053	WSDKWSROHMCUIK-UHFFFAOYSA-N	521.683	3.581	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1	408638966	DPACJGNPXSHSKB-ONDOQCJMSA-N	547.405	3.965	0	40	KHAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n21	408938484	ANKPJRINAYWAMR-VMOHIOPYSA-N	571.449	3.656	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1Br	409035929	QQZFRJXZECXZGL-WNOSOOIWSA-N	585.476	3.503	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1cccc(F)c1	409142286	XSILDKJQOLYWRL-HYARGMPZSA-N	500.548	3.699	0	40	KHAB	
CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)[C@@H](C)Oc3ccc(CC)cc3)n2C)c1	409161487	XXJGPFJFIYIRQR-GOSISDBHSA-N	539.658	3.759	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)c(Cl)c3)S(C)(=O)=O)cc2)c(OC)c1	409406207	ATURHZIMIFCPTD-UHFFFAOYSA-N	572.036	3.702	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)S(C)(=O)=O)c1	409412551	XICQOLNEZIMUSC-UHFFFAOYSA-N	580.482	3.857	0	40	KHAB	
Cc1ccc(Cl)cc1S(=O)(=O)N(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1NCc1ccccc1	575425025	DJLKRSIIUQTUIL-ZEQRLZLVSA-N	519.088	3.795	0	40	KHAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCn1ccnc1	585281542	LBVSKNPMAWEQBM-BDYUSTAISA-N	516.038	3.618	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1ccccc1	2801612	UXFQPUGYLOFOET-VTCDDQIKSA-N	547.416	3.569	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC(C)(C)C)c3cccs3)n2)cc1OC	6075119	XEAVIAWQJRRADA-QHCPKHFHSA-N	538.630	3.697	0	40	KHAB	
COc1cccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(F)cc2)c1	6134160	FZLIMVRXBNGNIO-JOCHJYFZSA-N	527.622	3.518	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	6239742	LGFRAWJNYRYZSE-UHFFFAOYSA-N	552.605	3.716	0	40	KHAB	
COc1ccc(CN([C@H]2CCCC[C@H]2C)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC	8685792	BIKCOAYAINIYAN-GCJKJVERSA-N	510.678	3.724	0	40	KHAB	
Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1	12473749	PWSXOMKWLONTQU-WHGDAVGDSA-N	501.624	3.692	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@H](c2cccs2)N2CCOCC2)ccc1C	12544744	PGSWFLGQCMHFJO-OAQYLSRUSA-N	515.657	3.669	0	40	KHAB	
O=C(CN1CCN(C(=S)NCc2ccc3c(c2)OCO3)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1	16044813	CPSRHEKKLUHWEN-UHFFFAOYSA-N	514.957	3.718	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4cccnc4)c3C)c(=O)n2[C@@H]1c1cccs1	33623156	BYVNGJMHRPJMCV-QCHPHUCNSA-N	504.637	3.662	0	40	KHAB	
CCCOc1ccc([C@H]2CN3C(=O)CN(CCCN4CCOCC4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OC	70701443	YEQFEQLPKSJZOR-QNLPTKCRSA-N	560.695	3.719	0	40	KHAB	biogenic
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	97963015	STDWNXBKNSABNO-HSPFKPFCSA-N	543.645	3.993	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	100174384	MWOVKSYSAJGBLZ-XXMKCSCWSA-N	544.585	3.765	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1cccs1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100377852	QHUMBJRYLLQRFZ-KBMIEXCESA-N	588.107	3.611	0	40	KHAB	
O=C(NC(=S)Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1	100842221	XMMWMZFGVADYDN-UHFFFAOYSA-N	540.648	3.828	0	40	KHAB	
Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)cc1	101061958	YGNNAVCEHRJWKS-UHFFFAOYSA-N	568.291	3.852	0	40	KHAB	
CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H]4C[C@@H](C3)Cn3c4cccc3=O)cc2)cc1	102849575	WPBKCNXHRWUXTE-FPOVZHCZSA-N	507.612	3.697	0	40	KHAB	
O=C(COC(=O)c1cc(-c2ccccn2)nc2ccccc12)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	102937686	AHAZXHAFOBYDPZ-UHFFFAOYSA-N	567.023	3.767	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	103863862	OBTUAYVNTPXGBS-OLIAQGHGSA-N	526.614	3.953	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccccc4)CCN3S(=O)(=O)c3ccccc3)cc2)c1	197830810	UJNBPCTWCPAZHJ-SSEXGKCCSA-N	668.819	3.807	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)C1	222597549	UTAPGWMTWQWJBL-RLWLMLJZSA-N	584.094	3.860	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222843277	OLMAOUCQHNKEHL-VWLOTQADSA-N	533.691	3.582	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1	222880838	MYJSNAUHMLFNGW-FQEVSTJZSA-N	544.073	3.750	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222957606	DOAWLZLBODLGGY-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	222959394	PZXZLVHNURTQIE-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223160752	VRWBFUOSGQPOSZ-RBUKOAKNSA-N	538.508	3.856	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223173322	ZZFOYKPTUZCGSF-QZTJIDSGSA-N	566.518	3.750	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	223525979	IBRZIBUNZSZALA-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223603337	ZANUVOUXWMEQCD-QFIPXVFZSA-N	554.109	3.845	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223646639	AEYQPVFNONJJJO-NRFANRHFSA-N	554.109	3.845	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223718773	KTBAXQQZBWFENK-HSZRJFAPSA-N	533.691	3.502	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	223810198	KIVGLCRAXPDRBU-IBGZPJMESA-N	550.519	4.000	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224256697	IQKMPSJCJMQQCR-RUZDIDTESA-N	515.676	3.636	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224315117	BDUQRBXKECCLOM-XJUOHMSHSA-N	500.039	3.847	0	40	KHAB	
CCOc1ccccc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(=O)(=O)c1ccc(C)cc1	224546350	LZLXPBCBHWUTNK-UHFFFAOYSA-N	537.682	3.738	0	40	KHAB	
COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1	224665051	YNZZVGYREBDKQF-QGZVFWFLSA-N	530.574	3.687	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2nnc(SCC(=O)OC)s2)S(=O)(=O)c2ccc(Cl)cc2)cc1	224776317	IOWYSDMSFAUDMI-UHFFFAOYSA-N	557.075	3.689	0	40	KHAB	
CSc1nnc(NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)s1	225403457	DTMRTGNOGHURFD-UHFFFAOYSA-N	546.437	3.699	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1	225414211	SMGLUTGJWYHZLF-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225506144	ITEOAKNZNFLWHU-DEOSSOPVSA-N	547.599	3.858	0	40	KHAB	
CNc1nc(-c2ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c3ccc(OC)c(Cl)c3)c2)cs1	226058291	ZZJCTEPDWANMME-UHFFFAOYSA-N	511.025	3.782	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4ccc(F)cc4)c4sc(=O)[nH]c4S[C@@H]23)c1	245227303	AXFWFOFSPNAPJW-PAPDKYOYSA-N	549.649	3.996	0	40	KHAB	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@]45CCN4CC=C[C@](CC)([C@H]45)[C@@H](OC(C)=O)[C@@]3(O)C(=O)OC)C2)C1	254047254	OGWKCGZFUXNPDA-AZOYBWRZSA-N	824.972	3.518	0	40	KHAB	
CO[C@H]([C@H](C)C(=O)O)[C@H](C)[C@@H]1O[C@]2(C[C@H](O)[C@@H]1C)C[C@](C)([C@@H]1CC[C@](C)([C@@H]3O[C@H]([C@@H]4O[C@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)O1)CO2	255984771	LBWGERMKHCBCHA-DXIJSGAKSA-N	656.854	3.740	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	260741630	AYYGTKPTAQDACB-JOCHJYFZSA-N	533.691	3.582	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260912011	QYXBPBRJNMVBQC-RUZDIDTESA-N	517.692	3.603	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1	408649029	ZEBKLEJITTYDOH-LPTQZCDUSA-N	509.356	3.863	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408836677	UFSGXWSRZCZOAM-ZVYKEMNCSA-N	561.443	3.877	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(I)c1O	409032675	MHMZTQALGJUYOU-UBXANZILSA-N	590.439	3.507	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(=O)(=O)c2ccccc2)cc1	409128648	GADSTBSLTXXVFU-UHFFFAOYSA-N	500.020	3.893	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@H]1c1cccc(OC)c1	409164288	GCWGUJAZNLUYBZ-RBPAETEQSA-N	623.731	3.945	0	40	KHAB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1OC	409226445	WGOQLMXGJCTVAR-DJKKODMXSA-N	520.357	3.929	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	409332486	FYYPTIXYJHWPCO-IGSWSUAKSA-N	524.664	3.928	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)ccc1OCC(=O)N1CCOCC1	409371204	BMULALHOAWLBAZ-UCQKPKSFSA-N	553.637	3.533	0	40	KHAB	
O=S1(=O)C[C@@H](NCc2ccccc2)[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)C1	575422099	MHIZATJQUMSWII-IZLXSDGUSA-N	520.676	3.986	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccccc2F)C(=O)Cn2nnc(-c3cccs3)n2)cc1	887686	XJXSMIFAADHLRU-NVQXNPDNSA-N	548.644	3.914	0	40	KHAB	
COc1ccc(CCNC(=O)CSc2nc3ccccc3c3nc(CCn4nc(C)cc4C)nn23)cc1OC	2969172	PVHAZUWVQNRZBK-UHFFFAOYSA-N	545.669	3.802	0	40	KHAB	
CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(C(C)=O)C3)cc1	3007266	SZPYPXGMQXKUHO-UHFFFAOYSA-N	521.661	3.502	0	40	KHAB	
CCCCCn1c(SCC(=O)c2ccccc2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O	4177706	SZJZBHOXPLPWNW-UHFFFAOYSA-N	520.655	3.899	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc2ccccc12	19855840	SNNZZQVDLQDVCO-UHFFFAOYSA-N	515.657	3.809	0	40	KHAB	
COC(=O)C1=CN(CCN2C=C(C(=O)OC)C(c3cccs3)C(C(=O)OC)=C2)C=C(C(=O)OC)C1c1cccs1	33353632	WZPDQEQVCWZUMY-UHFFFAOYSA-N	584.672	3.536	0	40	KHAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(Br)cc2)c(=O)n1CCOc1ccc(Cl)cc1	97995184	UJPHJSXKFVKPPW-JXTQQTEDSA-N	508.821	3.577	0	40	KHAB	
CCCCOc1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc(N4CCOCC4)c4ccccc4n3)CC2)cc1	100036422	OCXXBYZDTWALDF-JOCHJYFZSA-N	539.702	3.713	0	40	KHAB	
COc1ccc(/C=C/C(=O)n2cnnc2SCC(=O)c2ccccc2)cc1S(=O)(=O)N1CCCCC1	100798913	SCBNYBAQRQKFQE-ACCUITESSA-N	526.640	3.790	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)C1CCC(Cn2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc3ccccc3c2=O)CC1	101311389	MLGUVMCJHXXTTJ-ONJSCSTBSA-N	603.789	3.939	0	40	KHAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1	103033484	ZQJSEHCYGMCDRE-IBGZPJMESA-N	551.621	3.673	0	40	KHAB	
Cc1c(NC(=O)[C@H](C)OC(=O)C[C@H]2c3ccccc3CCN2S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	103098424	SGMPTWZLLVJLHO-CUNXSJBXSA-N	588.686	3.733	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	163638554	QPCMHBYWSDHCBX-BYHQVZLYSA-N	732.334	3.730	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222378989	HCFLMVAOEDNLBS-HXUWFJFHSA-N	527.618	3.501	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	222469003	UBELTJCVGLVCMR-CQSZACIVSA-N	520.866	3.885	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)NC4CCCCC4)cc3)cc2)CC1	222629344	FCQJAXYZMCQNEJ-UHFFFAOYSA-N	500.617	3.910	0	40	KHAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c2ccccc2O1	222635917	WERDQRBCSQEITP-SSEXGKCCSA-N	585.682	3.697	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222847772	RBNQGWQJLXOEHQ-SFHVURJKSA-N	552.093	3.947	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)NC)S(=O)(=O)c1ccccc1	222924548	BSWHUCNGXDIEQH-VWLOTQADSA-N	507.656	3.998	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223264079	YVYXSCVQHZTBMP-INIZCTEOSA-N	516.010	3.718	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223906802	OKIJTPOKIQCMOU-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	224062111	PNCGGJFHEGQCKW-QFIPXVFZSA-N	525.646	3.925	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224263911	PCSXDTVTSSUTFB-HSZRJFAPSA-N	509.619	3.763	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	224549822	NXZAXDSATXAYHR-RUZDIDTESA-N	517.692	3.802	0	40	KHAB	
Cc1ccc(-c2nnc(NC(=O)CN(c3ccc(I)cc3)S(C)(=O)=O)s2)cc1	224619986	ZLSKMMUHKFKNRG-UHFFFAOYSA-N	528.397	3.523	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224755337	UPFAOQQQNWPTDO-YHYVQYDKSA-N	530.463	3.566	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224889093	FFUKALCZDSASGH-QHCPKHFHSA-N	568.534	3.803	0	40	KHAB	
COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COC)c(Cl)c1	225238690	MYSOWBRKSJUTMW-GOTSBHOMSA-N	500.024	3.945	0	40	KHAB	
Cc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	225690631	BNDABPZYJPKNPD-NRFANRHFSA-N	505.656	3.870	0	40	KHAB	
Cc1cccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C	225697108	OPRFYJCCSYXFCP-QHCPKHFHSA-N	501.693	3.834	0	40	KHAB	
CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@@H]2O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@@H]4N(C)C3)(C(C)C)C(=O)N21	248165627	ZOBUOKPWCAUBFK-FYRNVSKWSA-N	638.607	3.873	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260757815	CMQHJVZXMJRHJV-OAQYLSRUSA-N	545.702	3.644	0	40	KHAB	
COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)ccc1NS(C)(=O)=O	260851152	HJQACXMMHDCBGF-DQMJNTIXSA-N	527.672	3.619	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)N(C)C)c1	260881730	OLYCCCCKERTCDJ-HXUWFJFHSA-N	523.099	3.512	0	40	KHAB	
Cc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260956368	VMWZKBSKZOPAQY-LJQANCHMSA-N	538.508	3.713	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261116528	YOPZLFYLAOPBQY-LVXARBLLSA-N	583.682	3.875	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc2)cc1	408678296	FBUPAZPLDFKYCY-UHFFFAOYSA-N	535.669	3.597	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC)c(=O)n2[C@H]1c1ccccc1Cl	408825167	ALVQNKWMZCBXPI-PZHBDVNGSA-N	513.015	3.859	0	40	KHAB	
CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCO5)c(=O)n32)cc1	408922341	OLXANJUSCXGTJD-JUTHHCEFSA-N	508.621	3.637	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC(=O)OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409049874	REFBHDWNTWOYRC-TWBUYNNTSA-N	782.460	3.826	0	40	KHAB	
CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)cc1	409158506	OUASIXSVUPAVOU-OAHLLOKOSA-N	579.464	3.797	0	40	KHAB	
CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)N5CCCC5)cc4)c(=O)n32)cc1	409165121	SUELDYMSGXQAFO-FBRKSOCZSA-N	591.755	3.910	0	40	KHAB	
CCOc1cc([C@@H]2CC(=O)N=C3N=CNN32)cc(Br)c1OCC(=O)Nc1cc(C)cc(C)c1	409369208	ABEUXGDMZSNEHP-SFHVURJKSA-N	514.380	3.658	0	40	KHAB	
COc1cc([C@@H]2CC(=O)N=C3N=CNN32)cc(Br)c1OCc1ccc(Br)cc1	409379554	XRTFOBBUKUANJX-HNNXBMFYSA-N	508.170	3.975	0	40	KHAB	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)[C@H]21	524731410	WOHWTHAGILHZGW-AZCYMXHYSA-N	532.641	3.589	0	40	KHAB	biogenic
O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)N2CCN(c3ccccn3)CC2)OCCCCCN1	643550772	IFMDOHORYMDNJH-UHFFFAOYSA-N	527.669	3.725	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(C(F)(F)F)cc3)n2N)c1	2629617	ZMKHQFRRPXPCCR-CQSZACIVSA-N	542.609	3.828	0	40	KHAB	
COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3ccccc3C(=O)O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	4782969	IXWWPLWYUPGNIQ-JYVYKJRCSA-N	562.527	3.972	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1	6134208	RDBKYNNLSRKSFR-HXUWFJFHSA-N	516.023	3.734	0	40	KHAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2cc(OC)ccc2OC)cc1	6822125	HSHDUSMXTSWMBL-XMMPIXPASA-N	551.669	3.851	0	40	KHAB	
Cc1ccc(Cn2cnc3c(cnn3CCNC(=O)c3c(-c4ccccc4Cl)noc3C)c2=O)cc1	9016345	RNVJMXYZZPLIJV-UHFFFAOYSA-N	502.962	3.997	0	40	KHAB	
CCOC(=O)[C@](NC(=O)N(C1=NC[C@@H](C)S1)c1cccc(C)n1)(OCC(F)(F)F)C(F)(F)F	9335064	BYCCAQUCHNPCLX-DIFFPNOSSA-N	502.437	3.798	0	40	KHAB	
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)cc1	9694812	QBXUAVCNGPGXKG-UHFFFAOYSA-N	516.645	3.599	0	40	KHAB	
CCOc1ccccc1Nc1nnc(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)s1	12524879	SCRWUTNYVDJOIC-SFHVURJKSA-N	518.686	3.988	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@@H](C)CCc3ccccc3)n2C)c1	14359633	RRYRPWHHUYQWPE-IBGZPJMESA-N	515.705	3.742	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)cc1Cl	20060714	TUTLBHKXMRYAKE-UHFFFAOYSA-N	508.021	3.854	0	40	KHAB	
COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccccc4)cc3)CC2)c1	20411684	CFICDYHTYWUEAY-UHFFFAOYSA-N	504.612	3.793	0	40	KHAB	
Cc1cccc2nc(CSC3=Nc4ccccc4C4=N[C@H](CC(=O)NCc5cccs5)C(=O)N34)cc(=O)n12	33356288	VAYIQPOJAZIXQE-OAQYLSRUSA-N	542.646	3.663	0	40	KHAB	
COc1ccc(CN(C(=O)c2ccc(CN3CCOCC3)o2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	38140265	ITLLWIJIWXXGFG-LITSAYRRSA-N	565.642	3.938	0	40	KHAB	
O=C(C[C@H]1C(=O)N(c2ccc(Br)cc2)C(=S)N1NC(=O)c1ccccc1)NCc1ccccc1	101077326	JRHSODUYVSVKOB-NRFANRHFSA-N	537.439	3.803	0	40	KHAB	
CCCCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1C(C)C)c1c(N)n(CCCC)c(=O)[nH]c1=O	103136451	SXJGVMDTVMKQIP-UHFFFAOYSA-N	543.694	3.692	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222452029	KNWMAEXZZUWCTC-HSZRJFAPSA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	222597496	HHYAJLWHDTUNCK-HXUWFJFHSA-N	527.618	3.501	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccccc2)C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1OC	222735537	MMUVQYIHBUIBHE-HSZRJFAPSA-N	593.746	3.853	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1	222830737	NDJXGPRMPPOBJL-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222965243	FSNKLOJISVWSNN-LJQANCHMSA-N	545.608	3.722	0	40	KHAB	
CNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223310442	NHXCUAWLJUBRHH-NDEPHWFRSA-N	519.667	3.920	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223393834	JHQXGDDDCYGVIH-QFIPXVFZSA-N	508.084	3.991	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223442066	KYJMPYSYNDXNJO-NRFANRHFSA-N	512.047	3.822	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223561034	UTUULEGUWIVHCE-VWLOTQADSA-N	572.525	3.991	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3ccc(Cl)cc32)cc1	223872861	NTAPNMMTCKHBAR-FYSMJZIKSA-N	565.069	3.586	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224263931	NVAXMYVRSCNEJE-MRXNPFEDSA-N	516.010	3.574	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224343546	OEDZUEWOHBYECS-MHZLTWQESA-N	555.672	3.767	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224450145	ZSPGPQAZNCRZSZ-IBGZPJMESA-N	539.645	3.709	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224961836	HKYPOTLFKKWIAY-XMMPIXPASA-N	545.702	3.584	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224964336	STQPNJVLXABUDQ-QFIPXVFZSA-N	529.703	3.944	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224974774	TTXPXIYJUAFGKP-MHZLTWQESA-N	572.678	3.742	0	40	KHAB	
Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1	225081246	WGPQFTAQCIUKOA-UHFFFAOYSA-N	534.015	3.903	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225178308	SHHOPIVVSOZOTF-JOCHJYFZSA-N	585.508	3.699	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@@H]2[C@@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@]21O3	245230405	QUSLPIAADKCCHA-QARNNDALSA-N	514.066	3.744	0	40	KHAB	
CCc1cccc2c(CN3CCO[C@](COc4ccc(F)cc4)(CC(=O)N4CCN(C)CC4)C3)cn(C)c12	257219965	DIZRBGADIWADPL-SSEXGKCCSA-N	522.665	3.694	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260799821	QISFAOPWPHKJEQ-HXUWFJFHSA-N	533.691	3.582	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260887836	KLVFRPZVMWZMBV-LJQANCHMSA-N	524.083	3.613	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	260990340	PULDFUANNMYPDO-YKSBVNFPSA-N	505.656	3.931	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1OC	261007607	GEEPIZIMJUGLEG-QGZVFWFLSA-N	584.533	3.564	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	261041688	YSQINUBVUOORNM-RTWAWAEBSA-N	533.691	3.582	0	40	KHAB	
CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)c(C)c3)CC2=O)cc1	408653959	FSQMZRZDKJZDKP-SVPFRUFISA-N	526.589	3.910	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408689872	ZKTWONIKGOWLTH-RAWLKHAVSA-N	566.610	3.873	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1C(=O)N1CCCC1	408693457	VLFRDGXIBOIMQS-UHFFFAOYSA-N	507.612	3.705	0	40	KHAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)cc1Cl	408712588	XSSXPUQLSCTTEP-MRXNPFEDSA-N	538.047	3.943	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408770563	ZAARYRWELQLJGL-ZYDFGXJWSA-N	601.475	3.503	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1cccs1	408780627	GQLLWOJOBKJQGA-JAORQVBISA-N	591.505	3.946	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408811543	VWLBNQZCUOQZFS-NIQJEMAJSA-N	633.492	3.650	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC)c(=O)n2[C@H]1c1ccc(OCC)cc1	408823251	DNBADRUVSLHENM-FOOJEKODSA-N	522.623	3.604	0	40	KHAB	
O=C(O)COc1ccc(Br)cc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O	408874176	ZEPIWRPYHZTDGL-PXNMLYILSA-N	509.309	3.727	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccc(SC)cc1	409019142	PNOGUCKSKSGORI-YCVUBQNHSA-N	546.674	3.511	0	40	KHAB	
CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\[C@@H]4C(=O)N(c5ccccc5)N=C4C)c(=O)n32)cc1	409021378	DYNPZAUKQYENBO-MFYGBTIRSA-N	560.701	3.899	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	409032175	LCYHHLIYEXWRFS-ZKEKZPBLSA-N	624.712	3.545	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409033913	MQVGPMNLHDTHPF-ZUCAMLDZSA-N	578.687	3.872	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409076594	AWJFWGCDNOXNTF-WVWKGNOCSA-N	543.439	3.578	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@@H]1c1cc(Br)ccc1OC	409163271	OQIKIWZEFNIEMB-KLKBWYFJSA-N	640.556	3.571	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(F)c3)S(C)(=O)=O)cc2)cc1Cl	409174276	QOCYYWKWHBKHNC-UHFFFAOYSA-N	526.011	3.993	0	40	KHAB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)C2=O)cc1	409380371	LSZGDXVXCIMPSD-HMAPJEAMSA-N	604.479	3.760	0	40	KHAB	
COc1ccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C(C)C)NC(=O)C2)cc1F	643556901	RXDHAVWKWZBNDN-OAQYLSRUSA-N	520.001	3.673	0	40	KHAB	
CC(=O)c1ccc(NC(=O)CSc2nnc(Cn3nnc(-c4ccccc4)n3)n2-c2ccccc2)cc1	649331	VHTNRPCUIYMTNV-UHFFFAOYSA-N	510.583	3.903	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	1835813	XMEZYALTHIPZPZ-MFUBYVTQSA-N	541.025	3.776	0	40	KHAB	
CCCCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3Cl)c2=O)=C(C(=O)OC)[C@H]1c1ccccc1Cl	1898917	RDSTXYXXFQHPHU-STIKNRRDSA-N	559.471	3.637	0	40	KHAB	
O=S(=O)(Oc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)c1cc(C(F)(F)F)ccc1Cl	2620076	ABQNTZZGZAWAEK-UHFFFAOYSA-N	520.334	3.801	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2scc(-c3ccc(F)cc3)c2c1=O	3316324	IQBOZKNCRJSMPK-UHFFFAOYSA-N	518.617	3.662	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1	6511963	BGQHSNOQZRRGST-PMERELPUSA-N	620.780	3.727	0	40	KHAB	
COc1ccccc1CNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NCCc3ccccc3)N2C1=O	8608886	PYRFPCWTIUOGMB-VWLOTQADSA-N	569.687	3.842	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1ccccc1	8837098	SLLFRGFUJSGQFU-NLZIUFDSSA-N	514.559	3.757	0	40	KHAB	
COc1ccc(Cl)cc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1	12486641	GFGHLUSLKYKEPH-CJFMBICVSA-N	525.989	3.741	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1	12600967	YTBVGFUTARHVIY-DEOSSOPVSA-N	517.513	3.617	0	40	KHAB	
CC(C)OCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(C)C	12887384	UNBUTAWPPGPIEL-OHSXHVKISA-N	516.642	3.710	0	40	KHAB	biogenic
COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccc(OC)cc2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21	13397046	KDZNBNNSMQHVIF-TVQWTUMOSA-N	504.970	3.953	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCc2cccc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	13668641	AJVYBNKLJBBVRY-UHFFFAOYSA-N	514.600	3.541	0	40	KHAB	
CC(C)CNC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	13679265	SJQDZIPBTOFUTB-RUZDIDTESA-N	507.612	3.809	0	40	KHAB	
COc1ccc(C(=O)NCC(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)cc1OC	17595815	KEFFGNCGFQKDAH-FQEVSTJZSA-N	525.945	3.601	0	40	KHAB	
COc1cc(C(=O)NC[C@H]2CCC[C@@H](CNC(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc(OC)c1OC	17822762	OJJQLWXLIAUSDY-HDICACEKSA-N	530.618	3.704	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1cccc(F)c1	19941297	BZGGOYJEXISCET-YQXIYLPXSA-N	505.587	3.523	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)cc2c1	19941398	NSUNPALIFBJAQG-CUBQBAPOSA-N	527.673	3.784	0	40	KHAB	
CCc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1)S(C)(=O)=O	20060892	BCQHTWWFZWRCLY-UHFFFAOYSA-N	501.630	3.763	0	40	KHAB	
COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1	57058839	CWTAYZSOXFWYET-UHFFFAOYSA-N	520.508	3.751	0	40	KHAB	
CCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCOCC2)cc1Br	57327773	WKECGQPYLFGZPP-UHFFFAOYSA-N	522.421	3.598	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(OC)c(OC)c2)cc1Cl	59836425	NFHIKDBJVAHUGP-UHFFFAOYSA-N	533.046	3.916	0	40	KHAB	
COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)S(=O)(=O)c1ccccc1	59852595	ZSVISDQZNAFTQU-UHFFFAOYSA-N	552.634	3.725	0	40	KHAB	
COc1cc(C(=O)N2CCN(c3ccccc3OC)CC2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC	59930513	UIKKTCYZAYKDBG-UHFFFAOYSA-N	539.654	3.641	0	40	KHAB	
COC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc(C(=O)OC)c1	100094715	CCTBAHJMVCZCLR-AWEZNQCLSA-N	543.425	3.747	0	40	KHAB	
CCOC(=O)Cn1/c(=N\C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)sc2ccccc21	101093923	NTQPSCGKCOCCBS-XTQSDGFTSA-N	528.077	3.509	0	40	KHAB	
COc1ccc(-n2c(CNC(=O)c3ccc(OC)c(OC)c3)nnc2SCC(=O)N2CCc3ccccc32)c(OC)c1	102443284	ZHESKFYAHYQTJV-UHFFFAOYSA-N	589.674	3.913	0	40	KHAB	
COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1	108115744	DELCIYTZYRIDDA-UHFFFAOYSA-N	503.020	3.907	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N3CCSCC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108449953	GPNPCZDZKYKQES-UPVQGACJSA-N	601.791	3.972	0	40	KHAB	biogenic
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222512854	BMXFDHBSIIYTNX-XMMPIXPASA-N	576.488	3.740	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223208530	IGXZZZUKQIEUIU-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223482979	GRCYJVGYCXFIFF-RUZDIDTESA-N	571.671	3.634	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1	223508158	VBYMEADKBMYOBO-YTTGMZPUSA-N	633.723	3.774	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223935625	JRIBSQRDGQTTDE-QGZVFWFLSA-N	514.475	3.930	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223958881	SCKXSHLFXNAAHJ-OAHLLOKOSA-N	538.453	3.614	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	224123498	TTYGJWOQKVGLGK-IBGZPJMESA-N	524.083	3.613	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224504079	LALKQLGWQQLIPU-OAQYLSRUSA-N	572.511	3.864	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224920866	FUPVRBJGAWEMRE-HSZRJFAPSA-N	524.083	3.694	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225153803	GVVGKRNFWBQKKU-JKSUJKDBSA-N	516.010	3.716	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225171639	UKPWPWFUFBLBHO-SFHVURJKSA-N	524.058	3.966	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225299260	VNYMNTNOKWTKGI-DLBZAZTESA-N	572.511	3.863	0	40	KHAB	
COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)ccc1NS(C)(=O)=O	225421898	HJQACXMMHDCBGF-NTUVXCKYSA-N	527.672	3.619	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	225467615	CNDIYQHQEQDLEW-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1	225668066	SQEGCQGLBNFZKN-QFIPXVFZSA-N	523.655	3.832	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c1	260782086	KMQWWSHFFMXHEX-LJQANCHMSA-N	506.068	3.745	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1	260792196	NMGGCGATNZEFAG-JOCHJYFZSA-N	595.718	3.994	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC1CCCCC1	260821918	WTLDTWSALQBBST-OAQYLSRUSA-N	532.682	3.613	0	40	KHAB	
C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)c1ccc(S(C)(=O)=O)cc1	260920027	FHAUPCBDUANJMG-QAPCUYQASA-N	533.499	3.816	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	261061660	NYROWCCGQGTSFC-WMZOPIPTSA-N	512.047	3.886	0	40	KHAB	
O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2)CC1	408598355	ZJUVIIFUVUDYHS-DEOSSOPVSA-N	528.472	3.688	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1cccc(C(F)(F)F)c1	408679229	CLAYOFFXJZFYBJ-YHURMRGJSA-N	514.500	3.830	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OCC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	408919941	FOGRWXURHUIAMT-DKOMQPSQSA-N	603.093	3.885	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)ccc4OC)c(=O)n32)cc1OCC	408934715	CUZLKSYEWVKFCP-YQZDYSOMSA-N	573.465	3.587	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OC)cc4OC)c(=O)n32)cc1OCC	408935271	NCXMMFIVTLRZCG-PCZPJENVSA-N	603.491	3.595	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(Cl)cc2)cc1OC	408982871	ZOPVQMRGSGBWKS-UHFFFAOYSA-N	503.020	3.907	0	40	KHAB	
CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1)c1ccc(I)cc1	409023367	RYLHZMFLQWVIKG-UHFFFAOYSA-N	538.860	3.760	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)c(Br)c(Br)c1O	409072364	BWSFNUHORKCPPG-FSEMZKDTSA-N	509.172	3.914	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C3\C(=O)Nc4ccc(Br)cc43)c2=O)=N1	409117486	OVGPCZDHFDGRNG-LAGVDGIJSA-N	582.476	3.672	0	40	KHAB	
COCCCNC(=O)Cn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c2cc(Br)ccc21	409134869	OOEUJXLKKDVAIR-NDENLUEZSA-N	527.444	3.819	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(I)c1O	409206202	WCIGTHLTKTVTCA-VGOFMYFVSA-N	505.330	3.631	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(C)cc1	409388512	DEZPCWPWYJZOKM-UHFFFAOYSA-N	507.656	3.852	0	40	KHAB	
CCOC(=O)CN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409391477	ZUCDEUZPZQLUGE-AZZPCELWSA-N	702.583	3.987	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1NS(=O)(=O)c1ccccc1	409411131	CZKAZMYKLBEZNL-UHFFFAOYSA-N	514.610	3.997	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@@H]1c1cccs1	2315836	XKVKTIYQAKMDRE-LJJBLSSYSA-N	534.615	3.906	0	40	KHAB	
O=C(NC1CCCCC1)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](OC(=O)NC2CCCCC2)[C@@H]1OC(=O)NC1CCCCC1	4429708	XLQBBKKIFIIJJI-DWIHMJRXSA-N	643.742	3.931	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@H]1c1ccccc1OC	8399893	NYIWPUYLSSMYCX-SKTWIKFTSA-N	519.442	3.631	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)ccc1C	12520893	IEPOFWLYOBWUHS-XMMPIXPASA-N	527.618	3.747	0	40	KHAB	
O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	12630954	UPFOCKPTPJBXIR-HHHXNRCGSA-N	525.646	3.569	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O	13500351	GCVNREKQFCFVBM-RUZDIDTESA-N	506.582	3.925	0	40	KHAB	
CC(C)C[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]12	13690469	SISIIDQFSYFRAF-OBWDDDHRSA-N	508.553	3.906	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1F	19941295	BNNRYNSMBVAGSC-YQXIYLPXSA-N	505.587	3.523	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)cc1C	22247417	QMUUMVDUWFUHSX-VWLOTQADSA-N	525.646	3.771	0	40	KHAB	
O=C(Nc1cccc(OC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1	29747495	OCEAENOJQOJQNO-UHFFFAOYSA-N	627.741	3.744	0	40	KHAB	
CCCCC1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(CC)CC2)CC1	33000532	VDRJQTRNJAOOKC-UHFFFAOYSA-N	520.740	3.785	0	40	KHAB	
CCSc1nc2c(s1)c(=O)n(-c1ccc(C)cc1)c(=O)n2CC(=O)NCc1cc(F)cc(F)c1	49004129	WPCCGAHKTVIFSY-UHFFFAOYSA-N	502.568	3.624	0	40	KHAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	97951126	HGVBCOUCQHHWPY-IUKMQXEJSA-N	545.661	3.712	0	40	KHAB	
O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1	97961367	ADOIABXGXCJSDX-UHFFFAOYSA-N	543.696	3.646	0	40	KHAB	
COc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)cc1Cl	100092544	AJPPZZSFISGCGU-UHFFFAOYSA-N	531.034	3.859	0	40	KHAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1c(Br)cc(C)cc1Br	100889045	FQTCRDJATSKZTQ-UHFFFAOYSA-N	602.276	3.895	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Br)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	100958301	NDOAFOFOCWEXCU-XSZFBFBBSA-N	596.253	3.645	0	40	KHAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1	101384896	LGCAMOACTWRKSG-WEBZSHJMSA-N	547.615	3.911	0	40	KHAB	
Cc1c(C)c2cc(Cl)c(OCC(=O)NC[C@H]3CC[C@H](C(=O)NC[C@@H]4CCCO4)CC3)cc2oc1=O	101413658	AXZLJWXIRCPFGA-OTWHNJEPSA-N	505.011	3.660	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OCC)cc3)c2=O)=N1	103827501	HTQNGSHQRNKHNG-GTWFGUSFSA-N	536.650	3.994	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)Cc2ccccc2)c1	109391011	ZBJCGVQWPHMZFK-UHFFFAOYSA-N	544.073	3.897	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)CC1=O	139084262	YRRITWFOAKFOGG-QGZVFWFLSA-N	502.951	3.696	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222582046	FPJPWNKWIJLFLN-WMZHIEFXSA-N	508.084	3.871	0	40	KHAB	
COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl	222820025	DXXJDJICVRHZTB-UHFFFAOYSA-N	517.003	3.804	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	223285233	DSZXZJLVUCGSHV-VWLOTQADSA-N	528.074	3.882	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223298753	XFTXZYYIHSDOLU-HSZRJFAPSA-N	545.702	3.992	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	223442704	UFWGECHWWUMKTB-OAQYLSRUSA-N	525.671	3.948	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223484895	MMDMZVHGICZFOX-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1	223528881	UNUBHNNRQBSENG-GDLZYMKVSA-N	552.071	3.946	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224003036	HIEMMXPQXCEOIF-XMMPIXPASA-N	517.692	3.802	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224099841	OGSAORIVORYBGI-INIZCTEOSA-N	542.471	3.686	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C)c1ccccc1F	224185933	QBLYLHFBJWUNOD-MHZLTWQESA-N	568.715	3.993	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224658260	VHJSOUSHGLNDAF-HNNXBMFYSA-N	518.438	3.840	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O	224677699	QQUQQYLRAJOYIM-QFIPXVFZSA-N	508.084	3.994	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccccc2CN2CCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	224770947	KQKVJAFZUZBHEH-UHFFFAOYSA-N	583.707	3.829	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	225006558	UJVFPTLPSCJBTM-VXKWHMMOSA-N	517.692	3.964	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225241858	USACYEVHJJGGTL-QZTJIDSGSA-N	527.609	3.982	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccccc1C(=O)NCc1ccco1	225405654	YUAGJQJRLUSEOO-UHFFFAOYSA-N	525.627	3.964	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225556238	XGQOBXVSIOXGAO-RUZDIDTESA-N	572.525	3.910	0	40	KHAB	
CCN(CC(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(OC)c(Cl)c1	226071288	AFPBYVDFZZSTEM-SANMLTNESA-N	572.083	3.512	0	40	KHAB	
COc1ccc([C@@H]2c3sc(=S)n(C)c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(CCC(=O)O)C(=O)[C@@H]23)cc1	245238284	IQSDPJSZTKVEHJ-KTQPIVTQSA-N	516.666	3.773	0	40	KHAB	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(C)C)C(N)=O	245377154	HNBSJEKZWLTHIK-QKDODKLFSA-N	582.742	3.858	0	40	KHAB	
Cc1cccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N(Cc3ccco3)C[C@H]3CCCO3)c(O)nc12	253499184	PVDRTTLWVGAMOG-TZBSWOFLSA-N	504.591	3.778	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	260752158	FMMXQQHOKHHVJM-AREMUKBSSA-N	602.551	4.000	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC(C)C	260874324	LORRHXRHHCSJDH-HHHXNRCGSA-N	521.683	3.926	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260945913	JGKAWDDMLMXGIZ-GOTSBHOMSA-N	516.708	3.557	0	40	KHAB	
CC(C)(C)c1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1	408658853	RQYYHQSNVBOTIG-MRXNPFEDSA-N	505.493	3.678	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)c2)CC1	408701619	BCXBGEBGPMBNTF-SFHVURJKSA-N	520.051	3.922	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC	408956149	YVHFWJGJDKUZFT-IYVASWNSSA-N	736.581	3.761	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1	408981638	ILXPHTITKXYTEC-LWUPDDLQSA-N	522.623	3.604	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409078586	IXZFCBDBANSMBQ-WLPTYJMBSA-N	617.518	3.985	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409082645	SENVCYPARSJYFE-NWKGEQBZSA-N	573.465	3.587	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(=O)(=O)c1ccccc1	409141716	JTQRSELLPFOHQC-UHFFFAOYSA-N	522.048	3.878	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(C)n4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409143820	IJEVOECIYYUTMG-MLJBDGAYSA-N	592.699	3.967	0	40	KHAB	
COCCCN1C(=O)S/C(=C/c2cc(I)cc(I)c2O)C1=O	409234079	YSUGWHZJPKKJBW-IZZDOVSWSA-N	545.136	3.674	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)c2ccc(C)cc2)cc1	409259241	YEWBDAUJCQPVND-UHFFFAOYSA-N	540.594	3.801	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@@H](C(=O)NCCOCc2ccccc2Cl)CC(=O)N[C@H](CC(C)C)C1=O	643579887	JDBTXLCUOQJTRJ-KAYWLYCHSA-N	615.171	3.714	0	40	KHAB	
CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCc3ccnn3C)Cc3ccccc31)N2Cc1ccccn1	2037940839	QYJCQTYYKWTVPD-IZLXSDGUSA-N	514.674	3.956	0	40	KHAB	
COC(=O)c1ccccc1S(=O)(=O)N(CCc1cccc(C)c1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	919333	QCQLIWMYQOYFBN-UHFFFAOYSA-N	534.590	3.785	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccccc1OC	2120075	RHVWNFVCPCWEGX-GJFKPFFXSA-N	544.585	3.765	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1cccc(OC)c1OC	2125750	HQLWZAAPKQUHCO-QFDNUGPTSA-N	570.623	3.682	0	40	KHAB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n21	2177401	HGNWDHGIMRCNPW-QKSFETHESA-N	522.623	3.691	0	40	KHAB	
CC[C@H](c1nnc(Sc2nc(C)nc3sc4c(c23)CCCC4)n1CCN1CCOCC1)N(C)C	3438563	YIZFRFSMAYFDGK-GOSISDBHSA-N	501.726	3.966	0	40	KHAB	
CCC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6501042	ZWSZTLGUVUNNFQ-QHCPKHFHSA-N	520.634	3.614	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1cccs1	12482786	RKNXMZDKSMGTDE-FNZWTVRRSA-N	519.627	3.567	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccccc1OC)Cc1cc2cc(C)ccc2[nH]c1=O	13495385	UZBKOQCIPZSYEL-QHCPKHFHSA-N	504.591	3.548	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)C2)cc1	13677347	APIUWOXIBCSKMW-QFIPXVFZSA-N	521.639	3.707	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1c1cccc(Cl)c1)[C@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	13693836	WNWIIVPZYVWOSI-CDLOMYRSSA-N	508.965	3.880	0	40	KHAB	
CCOc1ccc(NC(=O)[C@H]2CC(=O)N=C(N3CCN(C(c4ccccc4)c4ccccc4)CC3)N2)cc1	21345353	PNIWIHJYSKJWAA-AREMUKBSSA-N	511.626	3.676	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	22864678	YNQVVIOEVOQKBE-HHHXNRCGSA-N	543.672	3.912	0	40	KHAB	
COc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)ccc2C)N2CCOCC2)cc1	33026123	NEHVUHZXAHHLRK-HHHXNRCGSA-N	523.655	3.916	0	40	KHAB	
O=C1c2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)ccc2-c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc21	35982604	YDKXOOWZKXDJPE-UHFFFAOYSA-N	656.830	3.911	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	100095004	JGYMGCDSFWJANB-KRWDZBQOSA-N	542.485	3.940	0	40	KHAB	
COc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335157	ZBWNEBWMKRAQIW-NJHZRGNWSA-N	601.704	3.873	0	40	KHAB	
COc1ccc(CNC(=O)CC[C@@H]2N=C3c4ccccc4N=C(SCC(=O)NC4CCCCC4)N3C2=O)cc1	102741079	JQLFTJNRHJRQEW-DEOSSOPVSA-N	547.681	3.932	0	40	KHAB	
COc1ccc(CCNC(=O)CCCn2c(SCC(=O)NCCc3ccccc3)nc3cc4c(cc3c2=O)OCO4)cc1OC	102755678	XOKUWXOQYKLLED-UHFFFAOYSA-N	632.739	3.733	0	40	KHAB	
COc1ccc(OCc2nnc(SCC(=O)N3CCC[C@@H](C(N)=O)C3)n2-c2ccc(C)c(Cl)c2)cc1	102895631	UBKNUVSPHHRPQO-QGZVFWFLSA-N	530.050	3.633	0	40	KHAB	
COc1ccc(C(=O)OC[C@@H]2O[C@@H](n3cnc4c(S)nc(N)nc43)[C@@H](OC(=O)c3ccc(OC)cc3)[C@H]2OC(=O)c2ccc(OC)cc2)cc1	150367291	ZBLGLIZDCWEIJH-WJLKJTLYSA-N	701.714	3.929	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	150389288	RAZOAMCZKZXOAB-LPMBFVOQSA-N	637.494	3.594	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1	222533883	QIIJWMXZTLFTDX-NDEPHWFRSA-N	593.746	3.945	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222698805	HCJQANLMXDXICV-MRXNPFEDSA-N	500.448	3.540	0	40	KHAB	
C[C@@H](C(=O)NCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222782675	VEVSATZADFFEJA-NRFANRHFSA-N	528.074	3.835	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	222833598	DVLWAKSFTPBNQI-DEOSSOPVSA-N	521.655	3.713	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222838198	DOCFFNPLQOSAIX-QFIPXVFZSA-N	553.681	3.679	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	222882298	VFPRAWSPLOSORB-HSZRJFAPSA-N	507.656	3.705	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	222972579	QUMHKIJFONSHMC-VWLOTQADSA-N	553.681	3.761	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223300699	RSXQNMDYIRXPKV-LJQANCHMSA-N	530.474	3.630	0	40	KHAB	
COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223325896	LTWDQALGZYNQAG-GDLZYMKVSA-N	549.693	3.593	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223573720	XNIMXKAYAZRIPH-QFIPXVFZSA-N	613.733	3.778	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCC2)c1	223805302	VUFFDQSMMLCPHK-QHCPKHFHSA-N	528.719	3.701	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223811861	BOYZYCXDYKQYMY-HSZRJFAPSA-N	505.656	3.932	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223843037	WMPIXLVBNSOGTD-KRWDZBQOSA-N	510.031	3.721	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223995174	GZSIQWBKFFZLHP-HHHXNRCGSA-N	551.709	3.936	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224237745	BUXVGCYBRSKFGC-FQEVSTJZSA-N	508.084	3.930	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224615126	XSUULNJIBDWLRB-AREMUKBSSA-N	627.760	3.902	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224642133	HVBFGBXSTTUAKG-DEOSSOPVSA-N	501.693	3.957	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224724923	OEOIHGLMWLYSNZ-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225015841	OPQWMUUUESWGOW-HSZRJFAPSA-N	503.640	3.848	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225240875	URQJDMHLFSMRRB-GOSISDBHSA-N	524.481	3.549	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225243057	BVXVFLMFQGGFFX-QGZVFWFLSA-N	542.471	3.688	0	40	KHAB	
CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@@H]2O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N21	248165632	ZOBUOKPWCAUBFK-NPUHKQAKSA-N	638.607	3.873	0	40	KHAB	
CC(C)NC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(C(F)(F)F)cc4)C[C@H]3C(=O)NC[C@H]1O2	253404625	RFGHYJYYVNPIJC-JGDRUYDSSA-N	631.696	3.555	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	261002450	RXZVNEHDGBTYRP-SBUREZEXSA-N	542.073	3.976	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	261030589	XDBTWWDUSIGYIW-GCJKJVERSA-N	541.089	3.814	0	40	KHAB	
COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Br)ccc21	408576281	GFKNQETVEWHJQA-UHFFFAOYSA-N	507.772	3.532	0	40	KHAB	
COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)cc1OC	408635964	LIDWJHWVEBJIAC-UHFFFAOYSA-N	524.639	3.891	0	40	KHAB	
CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O	408667198	QLRBJGMIVQTPLQ-BNCYKHGJSA-N	502.567	3.888	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)cc2)cc1	408685844	LYEUEGKUTGDDRJ-MQVPCNEGSA-N	518.566	3.997	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC	408827756	MEFXGVPQKOVJGO-SCRHHBKZSA-N	706.555	3.752	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(I)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	408835551	NUBGLNVQBXNMFD-FGGAIWKESA-N	574.440	3.802	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409023514	GJQVLMULOJIQHD-FWRBMIKLSA-N	606.660	3.655	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccccc2)c1	409028410	NOFJKKMLZPYBNU-UHFFFAOYSA-N	521.639	3.572	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)C)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409030855	IGBXAAUPOKSACC-RBXKPUFLSA-N	594.686	3.536	0	40	KHAB	
COc1cc(C(=O)N2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)cc(OC)c1OC	409051228	AODYOQYLHAJDON-UHFFFAOYSA-N	516.038	3.875	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)c(Br)c(Br)c1O	409072369	BWSFNUHORKCPPG-VSUWBIFXSA-N	509.172	3.914	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	409152658	FVOQBELNVPRRKF-KWXRMHBDSA-N	670.582	3.579	0	40	KHAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C1=O	409235103	NUUMLXKJHXZJQE-HZHRSRAPSA-N	516.529	3.937	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)cc1	409358453	UIYFJRHRCALLAM-CQSZACIVSA-N	501.996	3.867	0	40	KHAB	
CC(C)(C)OC(=O)NCc1ccc(S(=O)(=O)c2cc(Br)cc(S(C)(=O)=O)c2)s1	1776011420	XXFBBJMHUDRMHC-UHFFFAOYSA-N	510.453	3.772	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc1	931981	QIVIQHPTJOGABK-GDLZYMKVSA-N	520.593	3.921	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C\c3cccc(OC)c3OC)c2=O)=N1	2177436	SEPDSGADSGMUGL-FOOJEKODSA-N	522.623	3.604	0	40	KHAB	
COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCc4ccccc4OC)C(=O)N23)c1	2968499	FJVDQUCKRMCEQE-HSZRJFAPSA-N	557.632	3.741	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	6488727	XVLIOFNNYQUJHB-CINCIDGWSA-N	514.603	3.969	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1	6600043	JZNRBWGAQYSMEF-SANMLTNESA-N	522.625	3.843	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCc1ccccc1)c1ccc(OC)c(OC)c1	6631453	KPIVNVKSSBOIIY-AREMUKBSSA-N	589.674	3.945	0	40	KHAB	
CCc1nnc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2Cc2ccco2)s1	6861001	SKROHDOIGCTUGX-UHFFFAOYSA-N	502.651	3.763	0	40	KHAB	
O=C1C(=O)N(CC(=O)N(Cc2cccnc2)C2(C(=O)Nc3ccc4c(c3)OCO4)CCCCC2)c2ccccc21	8695830	DVITZDBNMXSRJJ-UHFFFAOYSA-N	540.576	3.710	0	40	KHAB	
COc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@@H]2c2ccc(F)cc2)cc1	9380900	YBGBZWRZFQNCSB-HSZRJFAPSA-N	503.577	3.746	0	40	KHAB	
COc1ccc(CCNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC	9968805	GWAJGFWZXIWRKZ-UHFFFAOYSA-N	528.627	3.584	0	40	KHAB	
COc1cc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)C2CCCC2)ccc1O	12477889	JHPXWLMAVJWTSW-VWLOTQADSA-N	520.634	3.790	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)o1	12482368	RIDUNRUFGGXBDD-HFZDXXHNSA-N	505.550	3.537	0	40	KHAB	
O=S(=O)(c1cccc(F)c1)N1CCN(c2nc(CN3CCCCC3)nc3sc4c(c23)CCC4)CC1	13140864	WVECSJKCIHLXAD-UHFFFAOYSA-N	515.680	3.816	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)Cc3nnnn3Cc3ccco3)cc2c1	13494308	NBSWDMFZQMGVPO-UHFFFAOYSA-N	500.559	3.766	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCCCN3CCOCC3)cc2c1	19825537	DMHZHGVQDDCWKD-UHFFFAOYSA-N	500.690	3.587	0	40	KHAB	
CCOC(=O)CCc1c(C)c2ccc(OCC(=O)N3Cc4[nH]c5ccccc5c4C[C@@H]3C(=O)OC)cc2oc1=O	70701556	OMXCSPXQMJAXPS-RUZDIDTESA-N	546.576	3.584	0	40	KHAB	biogenic
O=C(CCCCCn1c(=O)c2sccc2n(Cc2cc(=O)n3ccccc3n2)c1=O)NCc1ccccc1Cl	97986763	SYORHVVPXYYDNE-UHFFFAOYSA-N	564.067	3.811	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1cccs1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100377845	QHUMBJRYLLQRFZ-UQBPGWFLSA-N	588.107	3.611	0	40	KHAB	
O=C(Cn1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c2ccccc21)Nc1ccc2c(c1)OCO2	100408388	IEDIHXRSQNICPU-FOKLQQMPSA-N	532.578	3.667	0	40	KHAB	
O=C1[C@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2	103532881	HTKSYLRHCHFDLG-NAFTXRTCSA-N	554.990	3.713	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	105511852	HFZWTVOQFQYVHD-VLOXRPPESA-N	557.466	3.886	0	40	KHAB	
COc1ccc(CNC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1	108448335	MAHXDBMKDZEIKY-DEOSSOPVSA-N	561.635	3.600	0	40	KHAB	biogenic
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1	222608305	PUIRMGXEHRGZMC-GOSISDBHSA-N	548.036	3.846	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222655008	PRVFOVBZVISNED-INIZCTEOSA-N	500.448	3.540	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1	222783463	BMXVMDNHRZLQKV-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	222820614	RDYHDODPAOYARG-QFIPXVFZSA-N	524.083	3.755	0	40	KHAB	
C[C@H](C(=O)NCc1ccco1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222876305	UUZYJSKYGQOBEI-OAQYLSRUSA-N	541.645	3.870	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222985100	UNLSWUKDQGVOMR-FQEVSTJZSA-N	534.000	3.987	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223764095	DTDYBYJBYZEURG-JOCHJYFZSA-N	554.109	3.847	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224129270	XZXIZQXQWBBBRY-HSZRJFAPSA-N	515.676	3.636	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224303977	RHIZGKVPIDDSSL-SANMLTNESA-N	543.636	3.897	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224640634	NUQNOKJHFAYTLI-SFHVURJKSA-N	512.047	3.967	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224718084	DLNWQLUZRGHBAN-INIZCTEOSA-N	589.350	3.920	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224747373	NGMPHYLNCQWJMM-IBGZPJMESA-N	521.630	3.905	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224897314	MYSITAVWFPMGHV-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	225026146	OFERMRMWRJFLGI-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	225417802	BOVLXFKARBTTIF-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
COc1ccc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc1S(=O)(=O)N1CCCCC1	225470790	WERGCRYCEAYHEE-UHFFFAOYSA-N	537.704	3.672	0	40	KHAB	
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3nc(-c4ccc(C(C)(C)C)cc4)no3)s2)c1	225583323	IGEHOJMPVLOHSU-UHFFFAOYSA-N	512.617	3.925	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)cc2)cc1	225983005	SVZZHJNMYJFRLU-UHFFFAOYSA-N	515.657	3.560	0	40	KHAB	
CCc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260767992	VUBWFUOOAZXEFO-HXUWFJFHSA-N	505.656	3.876	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	261040244	YMUVHELEDRMOOE-MOPGFXCFSA-N	568.534	3.864	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@@H]1c1ccc(F)cc1	408786288	OKGKJGLBFRDUIO-IISPMBILSA-N	690.272	3.852	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n32)cc1	408825697	FLZIZKRTUWRRJD-FCYPAOMHSA-N	539.613	3.971	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1	408955773	QSTXJLWARQQZKE-XQAWFANUSA-N	629.529	3.900	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032181	LHBZTBBGBDWGLD-MFISQUFLSA-N	586.666	3.902	0	40	KHAB	
Cc1cccc(N2CCN(CCCNC(=O)CCc3nnc4n(CCCOC(C)C)c(=O)c5ccccc5n34)C[C@H]2C)c1	585148597	SWXVOLIWBPQKDE-AREMUKBSSA-N	587.769	3.817	0	40	KHAB	
O=C(Cc1ccc(Cl)cc1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578500	XDJJDMDBCMOUEY-RRPNLBNLSA-N	543.104	3.833	0	40	KHAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1)Nc1ccc(Cl)cc1	2648302	ZYKCCZSOQXQXDL-SFHVURJKSA-N	521.957	3.756	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@H]1c1cccs1	3766360	QOVABTZWJWXZGF-MYXKAAJQSA-N	541.654	3.777	0	40	KHAB	
CCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CCO	3796018	WXIDMVGKJBAEFP-OALUTQOASA-N	510.605	3.869	0	40	KHAB	investigational
COCCNC(=O)[C@@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1	6190834	PHVCUTWHOBBWRO-HSZRJFAPSA-N	534.642	3.580	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2OC)cc1	6601301	IXVQRJVQXLDUOO-DEOSSOPVSA-N	567.668	3.687	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1	6601434	OVVJCRJHKPHNAF-RDPSFJRHSA-N	551.669	3.523	0	40	KHAB	
O=C(c1cccc(N2C(=O)CCC2=O)c1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCCO3	9273130	DEMBQJUJAUNLKT-UHFFFAOYSA-N	500.536	3.963	0	40	KHAB	
CCOc1ccc(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2ccc(OC)cc2)cc1	9404421	NWZMCARKQLJQRT-UHFFFAOYSA-N	507.572	3.928	0	40	KHAB	
CCN(C(=O)CSc1nnc(CNc2cccc(OC)c2)n1C1CCCCC1)[C@H]1CCS(=O)(=O)C1	12522012	ZZMZDWBELWZQIB-FQEVSTJZSA-N	521.709	3.532	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	14257384	DJEICCSJYYTCQF-RJFKIUDMSA-N	510.571	3.664	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCN(Cc3ccccc3)CC2)cc1	22871755	JMONGPCZKVMROL-GDLZYMKVSA-N	535.652	3.787	0	40	KHAB	
CCOC(=O)[C@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1	33005292	MGGNBPONYFTATK-HNNXBMFYSA-N	510.962	3.561	0	40	KHAB	
Cc1ccc(OCC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(Cl)cc5)sc4n3)CC2)cc1C	35535472	XMRSRTADJGZBPO-UHFFFAOYSA-N	524.046	3.811	0	40	KHAB	
Cc1ccccc1NC(=O)[C@H]1[C@@H](c2c(C)nn(C)c2C)[C@@H](C(=O)Nc2ccccc2C)C(=O)C[C@]1(C)O	35678735	CRZOLSVNWPMZBE-QNVWVOQGSA-N	502.615	3.971	0	40	KHAB	
CCn1cc(C(=O)N2CC=C(c3ccccc3)CC2)c(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)n1	67337478	GCOGRSCDGXNJIY-UHFFFAOYSA-N	533.698	3.960	0	40	KHAB	
O=C(Nc1nc2ccccc2n1CCN1CCOCC1)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2	97959860	HCFJPQOJYUWWNB-GBXBDOIYSA-N	554.493	3.657	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1F)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100341363	FMYGGEFCHQGSDP-HRFSGMKKSA-N	600.068	3.689	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)CNC(=O)c2cccs2)cc1OC	100414396	SXYVEIHVFAHFNB-AJTFRIOCSA-N	569.655	3.700	0	40	KHAB	
Cc1ccc(C(=O)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)[C@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1	102988815	NWSAPOVDIHNPRA-CIXDGQAGSA-N	612.635	3.976	0	40	KHAB	biogenic
COc1cc(-c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)c(OC)c2)ccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O	195528855	CJSSMRCFEKDGAA-FFWHOCMLSA-N	536.584	3.994	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	215912330	ZMOBGWPPZXYZBY-NRFANRHFSA-N	552.078	3.731	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222459859	FFXNLLVDMQVXAY-XMSQKQJNSA-N	554.109	3.845	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222626180	OHRIJDVMMUFLJN-NRFANRHFSA-N	528.046	3.586	0	40	KHAB	
S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Br)cc2)N1CCN1CCOCC1	223152601	JLDJHGVSNTXQJR-PKTZIBPZSA-N	512.477	3.940	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223163272	ZLFLKMBKSJTOCN-ZWKOTPCHSA-N	584.533	3.564	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223689311	PIHWKUVGJUHPBP-XMMPIXPASA-N	501.693	3.834	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccc(I)cc2)s1)c1ccccc1Cl	224171108	IWDXQTDKCAOIOG-UHFFFAOYSA-N	520.761	3.849	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224606911	UDCULTVLIYJMJN-VWLOTQADSA-N	517.692	3.739	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225335073	PUFLJTQGPVRSMX-DEOSSOPVSA-N	533.666	3.857	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	225425008	CGOFHOBUQGIQCC-GOSISDBHSA-N	608.088	3.864	0	40	KHAB	
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1NS(C)(=O)=O	225476056	FIJZLLRCYUDGKK-DQEYMECFSA-N	534.667	3.884	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225547862	JNUMZCKMNAKEEF-SFHVURJKSA-N	512.047	3.967	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225552180	LKGAELBYQYPBOL-IBGZPJMESA-N	524.083	3.837	0	40	KHAB	
COc1ccc([C@]23C=C4[C@H]5C[C@@]6(O)C[C@H]7N(CC[C@@]57c5ccc(OC)c(OC)c5)[C@@]4(C[C@H]2NCC3)O6)cc1OC	248125517	FOAPBJMMOXYHAN-IRKLWQNLSA-N	546.664	3.502	0	40	KHAB	biogenic,in-vitro
COc1cc(OC)c(S(=O)(=O)N2CCC[C@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)cc1Cl	257306283	STPSZVUQWPWUCW-MHZLTWQESA-N	584.110	3.510	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2OC)c2ccc(F)cc2)cc1OC	260843393	RJRTZVGJUXGWEA-QGZVFWFLSA-N	502.564	3.924	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260879684	NJROBCYLCZIZLE-LJQANCHMSA-N	568.534	3.946	0	40	KHAB	
CCc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3OC)CC2=O)cc1	408580057	PUCHGLBDYSIXLE-QFIPXVFZSA-N	501.583	3.944	0	40	KHAB	
COc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3C)cc2)C1	408581366	SOLJJYZWHXORKI-JOCHJYFZSA-N	501.583	3.999	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408755796	PKBOTMTZDSEXAP-LRUGRNCASA-N	584.650	3.878	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408836844	WFJRXDQQJJWXNW-IMEWXKHHSA-N	513.015	3.864	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	408988229	RNUYGBHBSIKWNO-RJFKIUDMSA-N	560.628	3.683	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)CC1	409006915	SNHHBBGXFGYKCY-UHFFFAOYSA-N	528.458	3.793	0	40	KHAB	
O=C(c1ccc(Cl)cc1Cl)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1	409053357	OWUGGYZYRWEFPR-UHFFFAOYSA-N	504.414	3.919	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409101370	SUGHETPXKPFAAB-QEYQTOMISA-N	527.646	3.971	0	40	KHAB	
CN1C(=O)/C(=C/c2cn(CCOc3ccc4c(c3)OCO4)c3ccc(Br)cc23)NC1=S	409140375	DEPONHOMORJRCA-IUXPMGMMSA-N	500.374	3.899	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1OC(C)=O	409141951	KHVQGAPATXQBAR-HZHRSRAPSA-N	525.583	3.522	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cn(CC(=O)Nc4ccc(F)cc4)c4ccccc34)C2=O)o1	409400319	OIPBBAHMQIBQLV-MTJSOVHGSA-N	516.485	3.892	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)c1	409411649	YNEODFSXUGUCKX-LJQANCHMSA-N	561.682	3.915	0	40	KHAB	
CCc1nccn1CCCOc1cc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)ccc1OC	585271815	KHDGFCZXKDFMCH-GDLZYMKVSA-N	509.647	3.874	0	40	KHAB	
COc1ccc(CCN2C[C@H](O)C(C)(C)COCCC[C@H]3CN(Cc4csnn4)CC[C@H]3CC2=O)cc1	1534613806	YZHSFNSJERQONA-FXSPECFOSA-N	530.735	3.644	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(NC(=O)c3cccc(F)c3)C2=S)cc1	720858	HDYHZUSLUOZMAE-QFIPXVFZSA-N	552.559	3.817	0	40	KHAB	
COc1cc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc43)c(=O)[nH]c2cc1OC	912448	UGGNTWGZWJFRSC-SANMLTNESA-N	512.545	3.871	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O	1374611	QYMBYISKDQCNOS-XMMPIXPASA-N	504.591	3.548	0	40	KHAB	
O=C(CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O)Nc1ccc(O)cc1	2078544	ZVBCJZPPCFDOID-FGEXJBCWSA-N	503.352	3.730	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	2189651	HPGUZRNHFHMWCZ-MKWGYRPRSA-N	536.650	3.993	0	40	KHAB	
Nc1c(C(=O)NCc2ccccc2Cl)c2nc3ccccc3nc2n1CCc1ccc(S(N)(=O)=O)cc1	2255231	OWEQFVZNQHUIBV-UHFFFAOYSA-N	535.029	3.640	0	40	KHAB	
CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1	2709505	SIQNXACBXANGEJ-UHFFFAOYSA-N	531.660	3.649	0	40	KHAB	
CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(I)cc2)cc1OCC	2726047	IDDBDAFNYOUKSP-UHFFFAOYSA-N	511.360	3.598	0	40	KHAB	
COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC(=O)c2ccc(N)cc2)[C@@H]1OC	8615073	RZJORDLTBFBRBO-HFYJIWKVSA-N	533.625	3.728	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)c2ccccc2)cc1	8985936	FWTNXAQQKWIOJX-UHFFFAOYSA-N	509.628	3.638	0	40	KHAB	
O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)CC1	13083247	OLDMFENRMOGUAS-UHFFFAOYSA-N	518.521	3.562	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1	22246920	HXAOKTPAQKWIFJ-DEOSSOPVSA-N	528.074	3.895	0	40	KHAB	
CCc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)cc1	22347206	XNGQPSNKYOUGJK-IBGZPJMESA-N	500.642	3.725	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)c1	26119108	OIJFRRBMEOUHGN-UHFFFAOYSA-N	520.629	3.655	0	40	KHAB	
COc1ccc(OC)c(CN2CCN(C(=O)c3ccc(S(=O)(=O)Nc4ccccc4F)cc3)CC2)c1	33024170	JAVCKHMNGGMCMT-UHFFFAOYSA-N	513.591	3.602	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N(Cc3cccs3)C[C@@H]3CCCO3)cc2c1	33936799	NQHIVDQNKZEZHE-BKSPAHHJSA-N	520.659	3.834	0	40	KHAB	
Cc1c(NS(=O)(=O)c2cc(C(=O)NCc3cccnc3)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C	38139607	ADFZCEFZNPEPIN-UHFFFAOYSA-N	546.436	3.917	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2cccc(Cl)c2)cc1	59837785	WDHPBFPYDJCILZ-UHFFFAOYSA-N	576.140	3.940	0	40	KHAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1	59838625	UVMHMRSGTJXBCM-IBGZPJMESA-N	574.552	3.885	0	40	KHAB	
C/C=C(\C)[C@H](O)[C@@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c1C	77257365	ZIBGPNICZWZARG-QYJRJFFPSA-N	561.716	3.958	0	40	KHAB	biogenic,in-vitro
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)cc2)s1	84724004	LHXOXOBCKMIRRU-MRXNPFEDSA-N	549.700	3.717	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccccc2Cl)C(=O)CNC(=O)c2ccco2)cc1OC	100413045	KQJWJYCUMWZNLW-IDISGSTGSA-N	570.042	3.745	0	40	KHAB	
CCOc1cc([C@@H](NC(=O)[C@H](c2ccccc2OCC)n2nnc3ccccc32)C(=O)NC[C@@H]2CCCO2)ccc1O	100455902	KPPFMVIABKQMAE-WSZKRTDOSA-N	573.650	3.676	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	222639685	WBQZPTDSNCJCBT-HSZRJFAPSA-N	509.619	3.843	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccco1)Cc1ccccc1	223011430	NKGBFELJCHESFW-LJAQVGFWSA-N	559.688	3.998	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	223108910	MJZAWOFPJQYNQN-IBGZPJMESA-N	508.084	3.789	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224344411	QICBAEIUWFZPFJ-SANMLTNESA-N	543.636	3.897	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224619000	JEZYTCPWBAFADA-XMMPIXPASA-N	545.702	3.502	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224700171	XNXCTEBVZMRBIN-QFIPXVFZSA-N	517.692	3.883	0	40	KHAB	
COc1ccc(N(Cc2ccc(C(=O)NCc3ccc(OC)c(OC)c3)cc2)S(C)(=O)=O)c(OC)c1	224713022	XEZLWWBXAPUTKS-UHFFFAOYSA-N	514.600	3.617	0	40	KHAB	
CN1CCC(Oc2ccc(NS(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)cc2)CC1	224721832	TZGQVBUGKNBEDN-UHFFFAOYSA-N	508.025	3.718	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224773379	ZZAOCDHYIOMGPV-LJQANCHMSA-N	509.619	3.763	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224899741	CUQOAQXJKDZDMP-RUZDIDTESA-N	535.682	3.960	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224969380	BSWIELWHMASFOV-DEOSSOPVSA-N	531.719	3.864	0	40	KHAB	
CCOc1ccc(-c2noc(CNC(=O)CCCN(c3cccc(Cl)c3C)S(C)(=O)=O)n2)cc1	225503882	FBNLBMPOKOBVOE-UHFFFAOYSA-N	507.012	3.960	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225506738	OULACUKOBGRTNH-VWLOTQADSA-N	528.074	3.801	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225663760	SIHNHLNLBJWRGU-KRWDZBQOSA-N	514.475	3.949	0	40	KHAB	
C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@H]2C	253599731	ZNEIIZNXGCIAAL-YSHSURBDSA-N	578.787	3.618	0	40	KHAB	endogenous,in-man
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)Oc3ccc(C)cc32)cc1	260828850	DKFBPZIPOYKLKD-WXTAPIANSA-N	524.595	3.609	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260867738	APEOPLISUPIBEN-OALUTQOASA-N	524.083	3.755	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	261000376	FAFYNYXJLIHVKA-MSOLQXFVSA-N	554.507	3.556	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	261027998	WSIGLTZBVONXTN-OAQYLSRUSA-N	517.692	3.882	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc(C(=O)OC)c1	408602802	AUNLQXBRVPRQSF-UHFFFAOYSA-N	548.976	3.882	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1	408670161	YMNSZRVJOCSLMW-UHFFFAOYSA-N	512.559	3.967	0	40	KHAB	
Cc1c(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	408790648	QJXIBPOXVXBGCM-FQEVSTJZSA-N	504.612	3.557	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCC)=C(c1ccccc1)N=2	408915649	QKGFFOAULCZRHT-FXZFNGGHSA-N	574.680	3.939	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	408988873	RWKPSFBCDNKPTH-CALWQIHWSA-N	568.651	3.878	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1ccc(OCC)cc1	409111536	DGIZWVDPUXEGMJ-LQZWJFLISA-N	565.651	3.965	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OCC	409251892	QWBLLPUXVWBLAO-UDWIEESQSA-N	621.428	3.726	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(Br)cc1	409337436	UROBRZOTUCTSLX-VLOXRPPESA-N	543.439	3.578	0	40	KHAB	
CCc1nccn1Cc1cc(CN2CCC(N=c3nc[nH]c4sc(C(=O)N5CCOCC5)c(C)c34)CC2)ccc1OC	585291735	BUOGRKYTIPUPID-UHFFFAOYSA-N	589.766	3.786	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCN1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1	643561197	BLSZZUFJBGIONP-UHFFFAOYSA-N	626.820	3.603	0	40	KHAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CC(=O)N1	643571792	JFCSVCQLQWOJPD-RGRQWMLTSA-N	715.867	3.908	0	40	KHAB	
Cc1ccc(OCCN(C)C(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc3ccccc3C(=O)N2)cc1	643578871	JXTOGVIFCFUKBS-ZJGIAAPESA-N	608.780	3.817	0	40	KHAB	
COCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)CCNc2nc(C)cc(C)n2)Cc2ccc(Cl)cc21	643589058	MMSDVZNWFQUHJT-UHFFFAOYSA-N	579.145	4.463	0	40	KHAB	
COc1ccc(CN([C](C)c2nc(-c3ccccc3)c[nH]2)C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)cc1C(=O)O	1560408820	PLFDFKGXEDSYGE-SANMLTNESA-N	568.654	3.998	0	40	KHAB	
Cc1cc(OC[C@@]2(O)CCCN(Cc3ccc(OCCCN4CC(=O)NC4=O)cc3)C2)cc(C)c1Cl	2037926511	XFSVDBOOSOWVAZ-HHHXNRCGSA-N	516.038	3.683	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(I)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	2164076	RYLRNKIDVVTOMW-WLJFKGHSSA-N	590.439	3.507	0	40	KHAB	
COc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(OC)c(OC)c3)c3cc4c(cc3c2=O)OCCO4)cc1	2699126	DZZXGYROJGOEAB-UHFFFAOYSA-N	530.533	3.668	0	40	KHAB	
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1	3217933	VIBMRHMKSKDTMB-LJQANCHMSA-N	525.652	3.863	0	40	KHAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1OC	6134128	QPKDHNSOUGTSMB-JOCHJYFZSA-N	543.621	3.531	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)cc1	6279862	VZKVOGZYKIOGGO-RUZDIDTESA-N	515.643	3.934	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(I)c3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	8443347	HJXWHISNAPMYHZ-KEBMYNNESA-N	732.334	3.730	0	40	KHAB	
CCOC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2cccnc2)c1	13030823	LJMJVQNHMSDSJI-MHZLTWQESA-N	528.613	3.940	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1	19856140	QUMMYIZJNOCGBD-UHFFFAOYSA-N	509.628	3.822	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(C)cc1	19856719	ZIVZLYIYQDHJAA-UHFFFAOYSA-N	502.976	3.897	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)c2csc(COc3ccc(F)cc3)n2)NC(=O)N[C@H]1c1ccc(C)o1	24839399	JXRVJGOJEJBFDK-NRFANRHFSA-N	515.519	3.791	0	40	KHAB	
COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1OC	30835515	FRERKQKTJXMLSO-INIZCTEOSA-N	525.465	3.886	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc1	40399536	LVKPWKUVUCIDBY-AWEZNQCLSA-N	501.330	3.843	0	40	KHAB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	70670221	ZBWAKFNKDRNXJH-CMAJMAKCSA-N	548.680	3.989	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	70699627	BQISCCZYILXTSA-ACIRYHQQSA-N	548.599	3.821	0	40	KHAB	biogenic
O=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl	97953863	ZKCLJZYZMRCQSK-INIZCTEOSA-N	541.638	3.518	0	40	KHAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2OC)cc1	100272986	IXNICLVFAQIOOF-HSZRJFAPSA-N	539.658	3.700	0	40	KHAB	
O=C(NC(=S)Nc1ccc2c(c1)S(=O)(=O)c1cc(NC(=S)NC(=O)c3ccco3)ccc1-2)c1ccco1	100305664	LOBQLUSUWQPYFP-UHFFFAOYSA-N	552.615	3.939	0	40	KHAB	
O=C(NCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(N2CCCC2=O)cc1	102646557	AEKSHIFVANERGJ-UHFFFAOYSA-N	532.591	3.755	0	40	KHAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1)c1ccc2c(=O)n3c(nc2c1)CCCCC3	102856441	XAXIXSFKJMFULJ-UHFFFAOYSA-N	579.723	3.777	0	40	KHAB	
CCc1ccccc1NC(=O)CN(C)C(=O)COC(=O)c1ccc(OCC(=O)Nc2cccc(OC)c2)cc1	103078534	SXJFEIJBFGHFEV-UHFFFAOYSA-N	533.581	3.529	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3cccc(NC(C)=O)c3)c(=O)cc1[C@@H](NC(C)=O)CC2	108447389	GFEATYLGHVXVED-DEOSSOPVSA-N	574.634	3.872	0	40	KHAB	biogenic
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	150350917	YKZBYPIEZWXKAL-OKAHBUAWSA-N	644.503	3.773	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222738906	RMMYMWHPLWINGL-NDEPHWFRSA-N	586.705	3.990	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	222742191	ONKSZLCQUXKRPP-WEWMWRJBSA-N	533.644	3.879	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1	222830609	GRDRJAVFTDXBRW-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	222845887	IFHAMJBDHDJHMG-FQEVSTJZSA-N	527.618	3.501	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222941157	JJTJPVSVPBHOPX-RUZDIDTESA-N	517.692	3.616	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H](C)C(=O)NCc2ccccn2)cc1	222952313	IKPOPMWCBRJJTF-QHCPKHFHSA-N	564.708	3.541	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	223109911	WVMPYPSDPHIGAS-NRFANRHFSA-N	509.672	3.980	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223218360	PIRLLTFAUGAGKR-RBUKOAKNSA-N	538.508	3.856	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	223380026	LUZCCMKHIIPUAP-RUZDIDTESA-N	553.681	3.761	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223399321	GXNRROHVSBLBIX-YTTGMZPUSA-N	639.218	3.932	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223573863	LRUVPYFICMVFIE-NRFANRHFSA-N	569.655	3.654	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224099888	OGSAORIVORYBGI-MRXNPFEDSA-N	542.471	3.686	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224133833	YAAINUOZCBFEMO-MHZLTWQESA-N	551.709	3.936	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	224311966	JNZXDNFDNVNWCF-FQEVSTJZSA-N	604.578	3.515	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224700059	UQRLHDRMSLXBIA-QFIPXVFZSA-N	517.692	3.883	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	225066541	TVDPJGXFGASCFW-HXUWFJFHSA-N	508.084	3.872	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	260931978	XBRZJPDMMKBESM-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	260980029	AWNRZHYSBMKEBT-OALUTQOASA-N	538.508	3.710	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)c1	408572260	HRWHKOXJOBGPPD-UHFFFAOYSA-N	511.431	3.667	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)Cc1ccc(Br)cc1	408624955	UVIDFNSELOOEGR-UHFFFAOYSA-N	534.398	3.578	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	408627393	ZXELLXZHJRPLHL-UHFFFAOYSA-N	525.627	3.604	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(I)o3)c(=O)n2[C@H]1c1ccccc1OC	408857995	ICXLTHLGNPRPMR-BXBHGGAKSA-N	629.270	3.767	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)cc(Br)c4O)c(=O)n32)cc1OCC	408935249	NBNBODMERDDIMO-PKZJLGKPSA-N	593.883	3.937	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1I	408939848	UNNYNUGZWSTGCP-UTWPHBJQSA-N	818.424	3.967	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408989234	SRTZTIHDYICKOC-VZIOXZNFSA-N	604.466	3.810	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(O[C@@H](C)CC)c(OC)c3)c2=O)=N1	409038455	OYUHALQHKXPSEW-ZZPPXZPOSA-N	506.624	3.984	0	40	KHAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409391345	YAFCUVJNYAKIPX-ONQGDUAMSA-N	613.095	3.807	0	40	KHAB	
CN(CCC(=O)N1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CCCCC2)C1)c1ccc(F)cc1	585283944	FZTZPIJOZMKOHI-NDEPHWFRSA-N	515.601	3.870	0	40	KHAB	
COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)o2)c1	2723602	KUWKAZREFMYWGJ-UHFFFAOYSA-N	508.556	3.827	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1ccc(Cl)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(O)c1	6134151	QAWWUDBCOTUREF-HXUWFJFHSA-N	516.023	3.734	0	40	KHAB	
COCCn1c(-c2ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C	8671915	KEZKMPFRAPGGFN-SFHVURJKSA-N	508.419	3.728	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1	12476885	YFXKRDDKWIHXTQ-VWNXMTODSA-N	525.053	3.966	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccc(C)o2)cc1	12716319	YCZNTZJWDWOCAK-DEOSSOPVSA-N	520.590	3.836	0	40	KHAB	
O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(I)cc1	16400874	BAISUJLOMUWNPJ-UHFFFAOYSA-N	501.777	3.908	0	40	KHAB	
Cc1cc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(Cc4cccnc4)CC3)c(=O)[nH]c2cc1C	22866229	RDTCTPJQDHDUIT-NDEPHWFRSA-N	538.631	3.621	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1	59852273	MLMPADFXVXICQS-UHFFFAOYSA-N	541.695	3.829	0	40	KHAB	
COc1cc(NC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC2)C(C)C)cc(OC)c1	70699270	HCNLOAADDNMZDB-ZEQRLZLVSA-N	594.775	3.668	0	40	KHAB	biogenic
O=C1/C(=C/Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2C(=O)N1Cc1ccccc1	97980504	TVMHNFIAADKPDL-HAVVHWLPSA-N	538.025	3.997	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C3CCN(Cc4ccccc4)CC3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)o1	100277426	CMWUGCJKYCRMEZ-IZEXYCQBSA-N	615.710	3.910	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2cccs2)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1N	100324138	HCQITDFBKNRGNC-NRFANRHFSA-N	541.605	3.864	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1	100772552	LJFXMYJWGWDOHP-OPNZPCBVSA-N	503.640	3.791	0	40	KHAB	
COc1ccc(Cc2nn3c(=O)/c(=C/c4cn(-c5ccccc5)nc4-c4ccc(OC)c(OC)c4)sc3nc2=O)cc1	100898913	XTQSCKSLCFZUDQ-PKAZHMFMSA-N	579.638	3.528	0	40	KHAB	
COc1ccc(NC(=O)c2cccc(S(=O)(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c2)cc1S(=O)(=O)N1CCOCC1	102990334	DLUXHFOSPKBYMY-PWHYTNLZSA-N	617.790	3.852	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1	103583836	WKPULOOKGATZCP-UHFFFAOYSA-N	558.882	3.594	0	40	KHAB	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170623124	HLBDEIQKPVIENA-UOANIGEWSA-N	602.976	3.575	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222396949	KKHFLAJHMZWTDW-DEOSSOPVSA-N	516.708	3.557	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222709798	CPEDXIFEOLUFLO-CQSZACIVSA-N	565.317	3.994	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl	222725879	WTSMIXXOHMAJTM-SFHVURJKSA-N	524.083	3.755	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	222938874	JOOVAACTGLCHGI-VWLOTQADSA-N	509.628	3.798	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223195929	WWYTYRUUXBMEGZ-MHZLTWQESA-N	567.708	3.554	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223688029	HTCDBPLHDVUEOM-DEOSSOPVSA-N	545.702	3.646	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224298313	UJKRBHNMEWQBPE-XMMPIXPASA-N	536.094	3.981	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224842690	YYKJZQKFTDZRCI-IBGZPJMESA-N	529.634	3.617	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225317499	SBHAVCVVGAGAQA-VWLOTQADSA-N	573.712	3.836	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225401345	ZSCQXLVIMYAOHF-QFIPXVFZSA-N	543.608	3.814	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1	225416087	WQDDZRVAHXDWJI-SFHVURJKSA-N	548.036	3.846	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225601982	NGLUHZKOYOHEMI-OAHLLOKOSA-N	518.438	3.840	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	225625961	FOTKVWPZTIDHBV-RUZDIDTESA-N	528.074	3.801	0	40	KHAB	
CCOC(=O)Cc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1	226056960	CWZVORRHMSLZDX-UHFFFAOYSA-N	526.611	3.952	0	40	KHAB	
CCOCCCN1C(=O)C2=C(N[C@@H]1c1ccccc1)N(C[C@H]1CCCO1)C(=S)N[C@H]2c1ccccc1	245237096	FOSBJXSUUWAZTR-VJTSUQJLSA-N	506.672	3.866	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	260873177	BFZUMZKHCSVVGT-ROUUACIJSA-N	512.047	3.886	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	260897295	SXYJPCUMSJUFBJ-OAQYLSRUSA-N	631.723	3.997	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260918390	GIIWDYHXZVKYPM-MBSDFSHPSA-N	509.619	3.761	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	260980901	OARNUGQLIRLWHK-VXKWHMMOSA-N	501.693	3.951	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	261020750	IFIXIHXRKUYDDM-MSOLQXFVSA-N	512.047	3.886	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)cc2)c1	408679694	JXMQQWNVQHRGPY-UHFFFAOYSA-N	573.693	3.685	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1	408826485	DNQLYLLQNVQSGS-IZZVBFKTSA-N	584.650	3.798	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC	408915132	PEEFSXMKLKONKD-TUPCFRFDSA-N	604.706	3.948	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2	409076803	CIDUBGXGFHZWJK-FJSZTYFPSA-N	583.666	3.824	0	40	KHAB	
CCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3Cl)cc2)C1	409138273	ZIMIYWQPSOFMPF-CQSZACIVSA-N	508.800	3.999	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@H]1c1cc(OCC)c(OC)cc1Br	409170898	XALCHPWXULNSOZ-ZWTGMXIPSA-N	744.661	3.604	0	40	KHAB	
O=C(O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O	409268763	ABLYEBDFKRBYAC-VXLYETTFSA-N	531.384	3.534	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O)N1CCc2ccccc2C1	409271441	CZZTZSNMTSWUPX-ZDLGFXPLSA-N	520.348	3.618	0	40	KHAB	
C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)c1)c1ccccc1	409389019	KZZWRPMXUZZAEH-HXUWFJFHSA-N	572.083	3.831	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CN(C)C(=O)OC(C)(C)C)CCO2)C1=O	643556854	QHLBHPAUFBOZKY-LJAQVGFWSA-N	531.694	3.885	0	40	KHAB	
COc1cccc(-c2ccc3c(c2)OCCC2(CCN(Cc4ccccc4C)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1	1548888822	BBFKDCQFPOTPTB-PXJZQJOASA-N	605.757	3.728	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)s3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	685388	ZSMYGUNCCSXOIS-OWMRDYPQSA-N	549.468	3.640	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccccc3OC)cc2c1	879404	XOPHUSGYVKZUCI-UHFFFAOYSA-N	510.660	3.857	0	40	KHAB	
O=S(=O)(c1ccc(I)cc1)N1CCC(c2cc(-c3ccc4c(c3)OCO4)[nH]n2)CC1	1399742	JHRRTVVLTPYZJG-UHFFFAOYSA-N	537.379	3.978	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	2156888	RTGVNSJVPGCCRD-CJIXEESDSA-N	542.613	3.997	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C(F)(F)F)c1	6075082	XQWCQVAQGRAHOS-INIZCTEOSA-N	509.510	3.739	0	40	KHAB	
COC(=O)[C@H]1[C@@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(OC)c(COc4ccccc4C)c3)c(=O)n12	8455077	JWEQRJSCTFBRSI-BYGIITMSSA-N	556.640	3.755	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1	10359461	CVVMUZAGMREMJZ-UHFFFAOYSA-N	513.591	3.811	0	40	KHAB	
CCCCCCc1c(C)c2ccc(OCC(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)cc2oc1=O	11867036	FJBHSKLJPWEHOK-ONOMSOESSA-N	512.647	3.873	0	40	KHAB	
COc1cc(/C=C/C(=O)OCCCOC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	12693971	LPGGBMNNKQSESB-GFULKKFKSA-N	516.543	3.941	0	40	KHAB	
CC(C)[C@H](c1nnnn1C[C@@H]1CCCO1)N(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	13500516	AJQHLEMOKARVOC-WNCULLNHSA-N	530.629	3.864	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)CN(c2ccc(F)cc2)CN=3)c(Br)cc1OC(C)C	13914120	ZJANKVZQAPYHHI-FBHDLOMBSA-N	520.424	3.881	0	40	KHAB	
Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22869669	YHGFGYPHPBGCCW-MUUNZHRXSA-N	541.656	3.882	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	22872837	XYJIJTJDCSFARP-PMERELPUSA-N	549.679	3.966	0	40	KHAB	
COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CCC(=O)N4CCN(c5ccccc5)CC4)C(=O)N23)cc1OC	29749316	FKKGRNWSWLOJSS-NDEPHWFRSA-N	654.793	3.883	0	40	KHAB	
COc1cccc(OCCNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1	59475226	IVKOGAWPLZTDNT-UHFFFAOYSA-N	519.417	3.848	0	40	KHAB	
O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1	59929286	ODEVVJISLKDQCB-QHCPKHFHSA-N	576.502	3.956	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1	60028177	XGMYBLKAOFXYHK-UHFFFAOYSA-N	531.656	3.768	0	40	KHAB	
CC1(C)[C@]2(C(=O)NCCN(CCNC(=O)[C@]34CC[C@](C)(C(=O)C3)C4(C)C)CCNC(=O)[C@]34CC[C@](C)(C(=O)C3)C4(C)C)CC[C@@]1(C)C(=O)C2	97999940	SEJRDGJLSUYKMR-VWODFMBNSA-N	680.931	3.994	0	40	KHAB	
CCOC(=O)c1sc(NC(=O)COC(=O)[C@@H](CSCc2ccccc2)NC(=O)c2ccccc2)nc1C	98007860	QYUZMIUFEWGOSR-HXUWFJFHSA-N	541.651	3.842	0	40	KHAB	
CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)Oc2ccccc21	100090559	IWBGNCKZCYQNKZ-XMMPIXPASA-N	529.640	3.660	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)cc2)c1	103101311	CGNSXUFSCINABV-JOCHJYFZSA-N	615.730	3.618	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	108215169	AGFYSRULDDUAFI-GJFKPFFXSA-N	536.650	3.948	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	222407301	JYDPPJHLVUMEOQ-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222517259	JBNAGHUWYRZRPM-ZJSXRUAMSA-N	517.692	3.800	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223214801	ZYVLERWKSWECIW-VWLOTQADSA-N	527.618	3.583	0	40	KHAB	
COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1	223246770	QHWFGBAYBNKHDW-AREMUKBSSA-N	520.626	3.658	0	40	KHAB	
CCN(Cc1nc(-c2cccs2)no1)C(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC	223446858	NMOSJUOPBREIOQ-UHFFFAOYSA-N	504.634	3.573	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223663673	ANGDJTYYUTZQCR-QHCPKHFHSA-N	574.486	3.914	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223738727	LIJQYALOEDBRLU-AJTFRIOCSA-N	597.709	3.918	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223947123	DBEIUBYLDPQDLL-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccc(C)c2C)cc1	224293729	BLJYHACKMAPRLO-UHFFFAOYSA-N	585.748	3.787	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccc(Cl)c2)cc1	224295613	WCQOQOUEYMTSGJ-UHFFFAOYSA-N	608.138	3.524	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1ccc(OCc2ccc(F)cc2)cc1	224324824	GFGISSXFPIYIOJ-UHFFFAOYSA-N	542.629	3.683	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224359987	HEBQNOUCBIHEMF-HHHXNRCGSA-N	539.673	3.921	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224419170	RURDFNPEPVVRLS-JOCHJYFZSA-N	542.485	3.906	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224945880	OYYPOVGTWRRCJA-HHHXNRCGSA-N	554.688	3.603	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225309094	RQRBHMFYWFQJAL-SANMLTNESA-N	545.702	3.726	0	40	KHAB	
COCc1cccc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)c1	257290929	QEYMXSUUTNPJLI-UHFFFAOYSA-N	514.066	3.952	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)C2)cc1Cl	260739914	KTLMYBRMPGOVCX-FQEVSTJZSA-N	534.078	3.943	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260795088	OSUOAFUCBOFPDR-HXUWFJFHSA-N	533.691	3.582	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	261014119	UYQMBDXHHGBJQZ-OFNKIYASSA-N	533.691	3.500	0	40	KHAB	
CCCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2	408602893	OVCAEULVMAMILW-PBMMVTTKSA-N	506.624	3.986	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)CC1	408636712	UCESEENJUUNCJK-UHFFFAOYSA-N	515.415	3.975	0	40	KHAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1	408713704	OPJRWXKRMHVPAD-KRWDZBQOSA-N	529.556	3.603	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@@H]1c1cccs1	408777453	ZRJUAZDWAACSIY-XYMPBJBSSA-N	678.311	3.775	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4OC(F)F)c(=O)n32)cc1	409169477	PZAKFNANFZGWQI-IMEWXKHHSA-N	514.550	3.797	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)c2cccc(Cl)c2)cc1	409173099	JNPYDNYBCSHEJZ-UHFFFAOYSA-N	530.046	3.901	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)ccc1OCC(=O)N1CCOCC1	409207243	UMRDWMJUKPBYLS-IWIPYMOSSA-N	553.637	3.615	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1	886060	YNVWHQNIXQRSOF-XMMPIXPASA-N	506.538	3.803	0	40	KHAB	
C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1Cc1ccco1	930607	SYNYXIPHBBTSMF-IAGOWNOFSA-N	503.650	3.840	0	40	KHAB	
COc1cc2c(cc1NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N3CCOCC3)cc1)oc1ccccc12	3250255	TXZMCBQCYQYAGO-DHZHZOJOSA-N	550.589	3.811	0	40	KHAB	
CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1ccccc1C(=O)OC	6078359	MVVMDEOTZYYMDL-UHFFFAOYSA-N	524.643	3.627	0	40	KHAB	
C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@H]1CCCc2ccccc21	6144373	YJCWPWGYSQJABA-JPYJTQIMSA-N	536.606	3.998	0	40	KHAB	
CC[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1ccccc1C(F)(F)F	6821217	NHFBYLOSJKQSFZ-TZIWHRDSSA-N	530.551	3.774	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)c(OC)c1)C(=O)OC	8879191	XSKNTWZNGHYQNJ-VFRFXQOFSA-N	500.592	3.966	0	40	KHAB	biogenic
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCCC3	9034037	OUBWPPQDIFMJOE-QHCPKHFHSA-N	500.551	3.967	0	40	KHAB	biogenic
CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	12751598	ZRASCTUSIIVXKR-UHFFFAOYSA-N	522.986	3.602	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)C2)cc1	13677344	APIUWOXIBCSKMW-JOCHJYFZSA-N	521.639	3.707	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4OC)CC3)cc2c1	19972950	UPXMVEKMKXNZEE-RUZDIDTESA-N	501.635	3.752	0	40	KHAB	
COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1OC	20039643	QRYXPAZXXGEFEE-INIZCTEOSA-N	501.432	3.869	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)c2csc(COc3ccc(F)cc3)n2)NC(=O)N[C@@H]1c1ccc(C)o1	24839393	JXRVJGOJEJBFDK-OAQYLSRUSA-N	515.519	3.791	0	40	KHAB	
CN(CCCNC(=O)c1ccc(Cn2c(S)nc3cc4c(cc3c2=O)OCO4)cc1)Cc1ccccc1	36186924	LKPQQFJXFRDOQK-UHFFFAOYSA-N	516.623	3.714	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(SC)cc1	59418505	OWSVTDFNXARSLO-JCAJYURWSA-N	501.029	3.879	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2ccc(OCC)cc2)cc1	97985166	GVRPSZDEIXKPFS-UHFFFAOYSA-N	666.782	3.754	0	40	KHAB	
Cc1cccc(N2CCN(CCNC(=O)CCc3nnc4n(Cc5ccccc5)c(=O)c5ccccc5n34)CC2)c1C	97986864	UMEHDGJTZSUHIC-UHFFFAOYSA-N	563.706	3.580	0	40	KHAB	
COc1cc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc(OC)c1OC	100310153	NBGGBCHZZQUUTN-JOCHJYFZSA-N	569.684	3.770	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc(-c2ccccc2F)n1)[C@H](C(=O)NC1CCCC1)c1ccncc1	100329700	CGBWATOVTFSRDG-MHZLTWQESA-N	543.603	3.712	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)cc1	100335419	LZWCRHKESQYHFM-VAVYLYDRSA-N	543.624	3.908	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2C)C(=O)Cn2nnc3ccccc32)c1	100337895	VMECILDEQCLJKW-PDDLMNHVSA-N	541.652	3.856	0	40	KHAB	
COc1cc(OC)cc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)c1	100364302	RCKDWSYPCXFINZ-HHHXNRCGSA-N	545.596	3.866	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C3\C(=O)N(C)c4ccccc43)c2=O)=N1	102964071	PDNAXRWTYBZCKC-KXNAUXDSSA-N	596.503	3.696	0	40	KHAB	
CC(C)CCn1c(SCC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nc2ccccc2c1=O	103073719	GEFMCZOHMRTXDI-UHFFFAOYSA-N	572.709	3.501	0	40	KHAB	
CCCCOc1ccc(NC(=O)[C@H](CCSC)NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1	135974242	SQYIAIOWZXIXEK-MZKRTTBSSA-N	512.676	3.916	0	40	KHAB	
Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)NS(=O)(=O)c4ccc(NS(=O)(=O)c5ccc(NS(=O)(=O)c6ccc(N)cc6)cc5)cc4)cc3)cc2)cc1	195815139	QQYJSSQTAKCNOP-UHFFFAOYSA-N	948.099	3.721	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222661839	NZMQBTJKPPQXCY-RUZDIDTESA-N	618.550	3.618	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223050736	LQXZLTRECCTNAN-OAHLLOKOSA-N	575.323	3.531	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O	223488045	KHUBVCFUSSWTON-AREMUKBSSA-N	515.585	3.978	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223600755	HFHPUHHVWPMCDQ-QFIPXVFZSA-N	568.534	3.946	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223645541	CIYHEGXALXLGOF-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223738493	KCMKXMGICQTEOL-NEKDWFFYSA-N	568.715	3.993	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223842193	HYQVQYJLKXROOU-IBGZPJMESA-N	536.094	3.981	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	224549879	NXZAXDSATXAYHR-VWLOTQADSA-N	517.692	3.802	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C	224684690	PIFXQINANHBXBG-IBGZPJMESA-N	538.508	3.774	0	40	KHAB	
Cc1ccccc1CN(c1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)cc1)S(C)(=O)=O	224720146	XJAUSILCHABUPJ-UHFFFAOYSA-N	507.656	3.723	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225242755	RSGIDDOUJFBAAG-SFHVURJKSA-N	584.533	3.566	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	225457874	CPNKTYTVXNZLFO-UHFFFAOYSA-N	537.704	3.672	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225533224	CDGGHJIKRDJSMT-RUZDIDTESA-N	572.525	3.910	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)CC2)c(C)c1	226076281	IPMYORCQBYALKH-UHFFFAOYSA-N	513.689	3.706	0	40	KHAB	
O=C1NC(=O)C2(C(=O)N1)[C@H](c1cccc(Br)c1)C[C@@H](O)C[C@@H]2c1cccc(Br)c1	247958306	OUGRBOMKOICTTB-BJWYYQGGSA-N	522.193	3.586	0	40	KHAB	
Cc1nc2cc(NC(=O)CN3CCC4(CC3)CN(S(=O)(=O)CC(C)C)CC(C)(C)C4)ccc2n1C	257271104	MWWLLYUZQSSDIT-UHFFFAOYSA-N	503.713	3.620	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	260922160	GVMMZHNDSZOYNN-GOTSBHOMSA-N	501.693	3.916	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408763195	OGDOGXBARZAJPS-DBLMTGOPSA-N	556.640	3.961	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	408919544	ATQNLHXQJCMVNW-LKWZWFHSSA-N	596.727	3.859	0	40	KHAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)S(C)(=O)=O)cc1	408920264	DUVDKEGPVBVTJW-LJQANCHMSA-N	531.656	3.906	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC(=O)OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409049876	REFBHDWNTWOYRC-VRMPQCFQSA-N	782.460	3.826	0	40	KHAB	
CCOc1cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc(I)c1OC	409075713	ZIMZKWIPNFIBRY-WQRHYEAKSA-N	582.416	3.855	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1cccc(F)c1	409178030	IHDWCDXARZNOSA-UHFFFAOYSA-N	556.435	3.794	0	40	KHAB	
CC(C)[C@@H]1Cc2c(sc3nc(S[C@H](C)C(=O)N4CCOCC4)n(Cc4ccccc4)c(=O)c23)CO1	1239980	UOFDCGQSHZZYST-XLIONFOSSA-N	513.685	3.943	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	3256187	HREBKPXAIQRTJO-LJJBLSSYSA-N	513.015	3.859	0	40	KHAB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)cc1	3346122	VAIWAGIHSGSYLC-HSZRJFAPSA-N	508.596	3.871	0	40	KHAB	
COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)Nc4cccc(C)c4)cc23)c1C	3376114	GMQVJEIOPDFQTP-QGZVFWFLSA-N	565.604	3.797	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	6074568	XNJPYLHDEMCHDW-HSZRJFAPSA-N	522.993	3.977	0	40	KHAB	
CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1	10300350	VDKGULBRJBTJIT-UHFFFAOYSA-N	523.655	3.946	0	40	KHAB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)c1	12474192	ABEBNYXIMCNMPP-HSZRJFAPSA-N	521.643	3.984	0	40	KHAB	
Cc1ccccc1[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	12483813	HPTULHUKQGCENN-FNZWTVRRSA-N	503.628	3.867	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccc(OC)c1OC)N(C(=O)CCC(=O)Nc1cc(C)on1)C1CC1	12491345	VMCSCZRKBXLFCV-HSZRJFAPSA-N	500.596	3.756	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)OCCCn2c(=O)[nH]c3ccccc32)c1	12578821	AFMCEVCKFPMOPC-UHFFFAOYSA-N	514.648	3.598	0	40	KHAB	
COc1ccc(C(=O)Nc2ccc[n+](-c3nc4ccccc4nc3NS(=O)(=O)c3ccccc3)c2)cc1	15978918	IGIVLGKQXTZJCS-UHFFFAOYSA-O	512.571	3.968	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	19940649	FMZNORQZFXMHHW-MHZLTWQESA-N	525.588	3.622	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)N3CCN(c4ccccc4)CC3)cc2c1	20080556	QYJGOMYYYJRJCB-VWLOTQADSA-N	501.635	3.970	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@@H]1c1ccccc1OC(C)C	27548309	HCPTVDCVXXFYHP-QKSFETHESA-N	506.624	3.984	0	40	KHAB	
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1	38139430	QFFYPBXJLCDFDY-UHFFFAOYSA-N	542.608	3.577	0	40	KHAB	
CC(C)NC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(C(C)C)cc3)c2=O)cc1	45899284	NYMAURRQMRVXJZ-UHFFFAOYSA-N	512.610	3.982	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	100263496	ZGUAOVVNBGKSGH-HTCWZNLXSA-N	542.613	3.658	0	40	KHAB	
Cc1ccc2cc([C@H](c3nnnn3CCc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1C	100342280	IKCRBNNXZSBLTA-HHHXNRCGSA-N	537.624	3.515	0	40	KHAB	
O=C(O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1ccc(F)cc1	100922537	HUQSDAGSVNPKPE-CBAVKNIESA-N	516.616	3.694	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	101091485	YAPHKTAXQNRXCF-PXMCIRSJSA-N	585.414	3.827	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1	103903792	HZTUMFPDBDIFCA-VOMPUTFMSA-N	562.511	3.942	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	163626755	AFFBCXLVESOCLD-WQLLJXGDSA-N	732.334	3.730	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	163641088	FEIXGOJENUAJAU-VVOOWDFBSA-N	650.491	3.524	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223209751	ZVIBOYDXPLDWTA-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	223774494	XWJHUIYOSHGRBZ-OAQYLSRUSA-N	511.619	3.883	0	40	KHAB	
COc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1	224204225	MUPHGCFMUQXVHX-INIZCTEOSA-N	501.432	3.739	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224651033	RBCGFRRJHJUQIR-OAQYLSRUSA-N	569.655	3.736	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	225026587	QQQVAPFBGNUCGH-QHCPKHFHSA-N	567.708	3.984	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225273155	ORMUYDLDRMYULS-GJJHYRHESA-N	508.446	3.967	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225435422	DKZMJZUIBBCYAD-HSZRJFAPSA-N	508.084	3.791	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225611591	RBIGQERYHSOIDJ-MHZLTWQESA-N	571.143	3.956	0	40	KHAB	
COc1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1	225992049	UDTRROAKYCZTGY-UHFFFAOYSA-N	518.687	3.847	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2)cc1C	226074857	UWUYSHXCFKTZTA-UHFFFAOYSA-N	599.775	3.728	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260792194	NLVNIFWFAKZXPX-HXUWFJFHSA-N	533.666	3.857	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	260932776	MXOYMEXWENVIEB-YJYMSZOUSA-N	507.461	3.819	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	260992330	QDWXZYDIBKLSJW-BWKNWUBXSA-N	517.692	3.800	0	40	KHAB	
COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1	408562271	YPMNWCWJQKNIET-UHFFFAOYSA-N	505.390	3.954	0	40	KHAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(Cl)c1	408636513	RJVKVLRRWCLNJS-JXMROGBWSA-N	506.068	3.655	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(I)c3O)c(=O)n2[C@H]1c1ccccc1	408728795	UHBJAKZEUYCFOX-DMVFFGLYSA-N	625.282	3.871	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408751769	BIMOZEFOCXEKGZ-WSDUQJHMSA-N	549.830	3.538	0	40	KHAB	
COc1ccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1	409389692	IJLCMEOPWIQBJD-UHFFFAOYSA-N	503.020	3.907	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1	409391310	MVDJNHXVLJEPDO-UHFFFAOYSA-N	515.437	3.675	0	40	KHAB	
Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCCCN4CC(=O)NC4=O)cc3)CC2)c1	585274139	SEMKOKXXEGCDME-MHZLTWQESA-N	516.038	3.765	0	40	KHAB	
O=C(NCCN1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	643561672	ZXZLPJUQUKVTDY-UHFFFAOYSA-N	628.811	3.737	0	40	KHAB	
Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cs1	3417588	IEIKXGUWBAGCBC-OALUTQOASA-N	543.667	3.788	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)S/C(=C\c4ccccc4)C3=O)cc2)n1	6088833	BASVKEFBLMNVRK-MOSHPQCFSA-N	523.596	3.569	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc(Cl)cc3)[C@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1	6281278	MVXCWACPFCJYDC-QFIPXVFZSA-N	507.982	3.979	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1ccc(F)cc1	8400216	BZQHHDHVMMFOGE-XXMKCSCWSA-N	546.576	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	8438736	GBIUGGXOGORTQW-YMSBRDKKSA-N	587.492	3.977	0	40	KHAB	
CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3C1(C)[C@@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]21	8690414	VYXWNPGKYXPJNL-YOFWZTOFSA-N	526.589	3.744	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	13031847	LLSHWIFQEZHRGP-AREMUKBSSA-N	516.602	3.573	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(C)c1	20459455	GDPWZDKGMBSDQO-UHFFFAOYSA-N	517.629	3.743	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1	22924813	NQGVRGCQNILPPK-UHFFFAOYSA-N	501.583	3.606	0	40	KHAB	
COc1cc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1	103085267	IFMOLVIQOGGFQS-UHFFFAOYSA-N	558.469	3.697	0	40	KHAB	
CCN(c1ccc2sc(C(=O)NCCN3CCOCC3)cc2c1)S(=O)(=O)c1ccc(Br)cc1	104404533	SETHCLWFWMPHQG-UHFFFAOYSA-N	552.516	3.941	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222640321	VKFBMRWUPJUXNP-KRWDZBQOSA-N	524.481	3.547	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222677094	IDKARLNGQJQBGO-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
C[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222712136	UJIGZWNQLMFANV-LVXARBLLSA-N	569.655	3.718	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223098811	IVNMHGMVQQSOBR-MHZLTWQESA-N	521.683	3.846	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223365433	CMUUKNUEQWVLKS-QRQLOZEOSA-N	508.446	3.968	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	223398575	VOKLHICLDRTPII-RUZDIDTESA-N	527.618	3.583	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223764024	FXLUEXHRYHQVNY-GOSISDBHSA-N	502.036	3.667	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224039037	GFHMHLPWOFLMEG-HHHXNRCGSA-N	581.735	3.945	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2cccc(C)c2)cc1	224362694	WJCKOZPRFQCZRO-UHFFFAOYSA-N	585.748	3.869	0	40	KHAB	
O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224437377	AMVPTYKUJJTRGN-UHFFFAOYSA-N	662.108	3.770	0	40	KHAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	224565291	YGPACLQDUSJKHP-OAQYLSRUSA-N	540.513	3.684	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224719852	GIWJMUQIGSKOPH-MRXNPFEDSA-N	636.350	3.762	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224781565	XHTSGXVIGWLOHK-YUXAGFNASA-N	500.039	3.847	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224917226	XSCOKXDCDIPWBW-RUZDIDTESA-N	586.110	3.999	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	225474156	JCPZXZJNPCCVHN-IBGZPJMESA-N	604.523	3.825	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225604320	PKXKIPMAZHKJBV-RUZDIDTESA-N	544.073	3.501	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225604434	RQOGRUPOMBLMMB-VWLOTQADSA-N	544.073	3.501	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccco3)c3sc(=O)[nH]c3S[C@@H]12)Nc1ccc(Cl)cc1	245235791	NLZOBSTUZGCGQY-ORRYKLKDSA-N	542.038	3.795	0	40	KHAB	
C[C@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1N1C=CCC(C(N)=O)=C1	253380269	VUXPYRXHACFVRS-WMKRSEKRSA-N	582.609	3.998	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260754917	BZRNXWWOWIYQBJ-JOCHJYFZSA-N	529.703	3.760	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCCC2)c1	260757873	CPRMLGNPNMSFPR-JOCHJYFZSA-N	529.703	3.962	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260789769	MPFZEQNEMQKCBY-OAQYLSRUSA-N	515.676	3.636	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260909107	QITZMVQMWZUPOB-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	260913961	GBSXQRKOPXJFMR-OALUTQOASA-N	524.083	3.755	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260956935	KQGMYLJJJZMMIY-MOPGFXCFSA-N	552.093	3.599	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260975788	NGMLRJZROFRQLG-ZCYQVOJMSA-N	530.735	3.947	0	40	KHAB	
O=C(CN1C(=O)N/C(=C\c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)C1=O)Nc1ccccc1F	408543664	RZQDYRSQUCSDTB-JAIQZWGSSA-N	502.458	3.651	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1	408604667	HOZGPHTYXPRJNS-UHFFFAOYSA-N	549.001	3.986	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)S(=O)(=O)c1ccc(SC)cc1	408609675	PQORJCBDJCMQIE-UHFFFAOYSA-N	540.667	3.832	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(I)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	408728436	MHCKSBWAGRFPQZ-OBXYEHHASA-N	655.308	3.880	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408905460	AKYWIIIKXGNZNF-WVWKGNOCSA-N	650.491	3.524	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)O)c(Br)c4)c(=O)n32)cc1	409022265	LSLSOLMWCLBLQA-AOLPSBPOSA-N	615.502	3.811	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC)c(OCC)c4)c(=O)n32)cc1	409037321	MXWDESCVUOHXQB-MKWGYRPRSA-N	536.650	3.993	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OCC)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409040424	IBLQJLJNOTYQHC-KLKBWYFJSA-N	659.555	3.910	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC	409040474	YDQAQUHEVJVSOA-GMPUOFRTSA-N	676.529	3.744	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1cc(OCC)c(OC)cc1Br	409118547	OAJNLXUROZUUNB-UGUGFTGJSA-N	612.502	3.599	0	40	KHAB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br	409389965	RQNFRTXPEGOJFW-LZYBPNLTSA-N	510.318	3.617	0	40	KHAB	
CCn1c(=O)n(CC)c2cc(C(=O)N3CCN(c4ncccn4)CCCN(C(C)=O)c4ccccc4C3)ccc21	643555177	VHJOYRSAYUKXOK-UHFFFAOYSA-N	541.656	3.538	0	40	KHAB	
CCOc1ccccc1N(C(=O)Cn1nnc(-c2cccs2)n1)[C@@H](C(=O)NC1CC1)c1ccc(C)o1	1337568	UHGIDILXPUPNFT-HSZRJFAPSA-N	506.588	3.755	0	40	KHAB	
Cc1cccc(C)c1-n1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1	2655541	HFWSKXNXMDDNPU-UHFFFAOYSA-N	564.693	3.631	0	40	KHAB	
O=C(c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	3215192	GLCLGIQVOCVNIT-UHFFFAOYSA-N	520.032	3.889	0	40	KHAB	
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1	3340305	PWRPMDCHELAJHP-UHFFFAOYSA-N	522.988	3.688	0	40	KHAB	
Cc1ccc2nsnc2c1S(=O)(=O)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	6409473	URNRNAUNDKMQKV-UHFFFAOYSA-N	524.580	3.597	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)CC)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(OC)c2)cc1	6462107	WKKXMVJHKYOOFN-JOCHJYFZSA-N	539.658	3.924	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	8452218	FYKZBYNLLINCRG-LYRGBEMXSA-N	617.518	3.985	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)CC)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1	13024439	BQDFSRUVFBYVBP-NVQXNPDNSA-N	507.635	3.884	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Cl	16187572	DORKSWFDMFFVNW-UHFFFAOYSA-N	528.074	3.903	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)c2ccccc2OC)cc1OC	20011267	UNRXMZHXEFERBN-FQEVSTJZSA-N	512.628	3.823	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccccc2)cc1	22840916	VINPUZYEELKAMA-JOCHJYFZSA-N	516.579	3.539	0	40	KHAB	
Cc1cc(C)n(CC(=O)NCc2ccc(F)cc2)c(=O)c1S(=O)(=O)c1ccc(Br)cc1	35396837	CJKJRZHITUVRQU-UHFFFAOYSA-N	507.381	3.516	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccc(C)c(C)c2)cc1OC	38145955	REUIGQIYJPCKGV-NEKDWFFYSA-N	549.624	3.713	0	40	KHAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)S(C)(=O)=O)cc1	59885202	RRCOTNJGAIKKGT-IBGZPJMESA-N	531.656	3.906	0	40	KHAB	
Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc2)S(C)(=O)=O)c1	60028729	SYWRJSJAUKEKMY-UHFFFAOYSA-N	551.650	3.804	0	40	KHAB	
Cn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2Cc2cccc3ccccc23)n(C)c1=O	62299538	UHXZHDDBWPEXQU-UHFFFAOYSA-N	529.044	3.611	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(NC(=O)c3cccs3)C2=S)cc1	98005996	FQXWWQULJPHMOT-IBGZPJMESA-N	540.598	3.740	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC3CCCC3)c3cccs3)n2)o1	100276729	HFVQBCZQGDNZQG-VWLOTQADSA-N	548.625	3.908	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccccc1OC)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	100375657	SKRGMLIMTWMTQZ-GMAHTHKFSA-N	532.601	3.584	0	40	KHAB	
O=C(CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)NCc3ccccc3)N2C1=O)NCCc1ccccc1	102739556	IYBCAQDODZJKSW-RUZDIDTESA-N	539.661	3.834	0	40	KHAB	
COc1ccc(OC)c(/C=C/C(=O)NCCN2C(=O)S/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)c1	103042366	ZXJGDXXBTDWLAQ-HSRIELGNSA-N	528.583	3.596	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1	105500851	IIABLYNPQWINFV-CVGPFBNFSA-N	585.476	3.885	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1	113639871	MWDPYWSOOQCKIK-UHFFFAOYSA-N	543.425	3.747	0	40	KHAB	
COc1cc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(NC(=S)NC(=O)c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC	150400946	LVCQKABTJYMZQB-UHFFFAOYSA-N	699.808	3.828	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	222404965	IHBUGPJMSUIZCO-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1	222447488	LLNBQKIOTAZMHD-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222468231	MTXVYQJOVKKZHQ-UZUQRXQVSA-N	542.073	3.976	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222585929	MNACNWVUJSSANR-HHHXNRCGSA-N	555.672	3.767	0	40	KHAB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)c1ccc2c(c1)OCCO2	222707188	UDGRGDKAZSDTAP-INIZCTEOSA-N	523.449	3.640	0	40	KHAB	
C[C@H](C(=O)NCc1ccccn1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222722275	GJJSIIHGAZQHEB-HSZRJFAPSA-N	534.682	3.532	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223036387	NYMRFBPIBQRIRK-IBGZPJMESA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223103558	AOAVPCSYAKLMCJ-RUZDIDTESA-N	572.525	3.991	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(I)cc1	223188995	BDANHYULRJBOBA-SFHVURJKSA-N	500.764	3.877	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224045718	LBODSLBYMIRXAT-DEOSSOPVSA-N	501.693	3.836	0	40	KHAB	
Cc1cc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)ccc1Br	224093622	HYBKGCMUSVKHCW-IBGZPJMESA-N	538.508	3.713	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C	224127786	SENDLEXMDFKWTK-SFHVURJKSA-N	512.047	3.743	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224363399	LIFPRUAYJJEZJF-VWLOTQADSA-N	551.640	3.527	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224531578	GJLKLJCPRPSSIW-OAQYLSRUSA-N	524.083	3.694	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224679908	HVYWRQOUFSWOEB-JOCHJYFZSA-N	554.109	3.703	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224681182	XTXOFICZOCXYFP-GOSISDBHSA-N	513.582	3.723	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225047461	FEKIYRFRWUIUOX-FGZHOGPDSA-N	545.702	3.644	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(C)cc1	225242697	QOWCWJJJULJJFA-LJQANCHMSA-N	517.003	3.809	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225564162	WMIGRCMMXNNRJW-SANMLTNESA-N	565.692	3.656	0	40	KHAB	
COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1	225747542	UXGIXJKMWZQURF-UHFFFAOYSA-N	511.625	3.678	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)c1	225844411	GVUJNHMRKPROSL-UHFFFAOYSA-N	520.032	3.560	0	40	KHAB	
S=C(NCc1ccc(Cl)cc1)Nc1nc(N2CCOCC2)cc(N2CCN(c3ccccc3)CC2)n1	225934105	BBMRQWKSUHKGDY-UHFFFAOYSA-N	524.094	3.780	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	260864287	ACDBOTANXIUKTO-MOPGFXCFSA-N	524.083	3.755	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260943628	PTHPURRPVNZHMX-LJQANCHMSA-N	552.535	3.967	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	260952365	KBTCCVGJVYZYAX-SFTDATJTSA-N	525.671	3.946	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3C[C@H]2C)cc1	408711087	YEIZZEUEMQJKDJ-OAQYLSRUSA-N	533.650	3.822	0	40	KHAB	
O=c1/c(=C/c2ccc(CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccc(Cl)cc3)o2)sc2n1CCN=2	408829121	NXUUHYVFRNVSCN-XKZIYDEJSA-N	548.473	3.663	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C)cc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1	408829192	LAQMGBALWRHWQQ-MZANGIHLSA-N	539.613	3.646	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1	408834105	VBTZKYPJBCTLKZ-HTCWZNLXSA-N	564.660	3.527	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(I)c1OCc1ccccc1	409123718	IHENLLKTMQYPRK-CXUHLZMHSA-N	525.320	4.000	0	40	KHAB	
CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	409154416	AKKXYCRZMACITM-UHFFFAOYSA-N	525.631	3.634	0	40	KHAB	
COC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2C)cc1	409350948	VFHFLTAUNDXTLQ-UHFFFAOYSA-N	508.387	3.569	0	40	KHAB	
COc1ccc(NC(SCC(=O)Nc2ccc(Br)cc2F)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409378771	RNRJQCRRXWHHJG-UHFFFAOYSA-N	551.394	3.643	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)C2)cc1C	409388497	KQMAWWQUXZIBGK-HXUWFJFHSA-N	506.068	3.715	0	40	KHAB	
CCN1CCC[C@H]1CNC(=O)CN1c2cncc(c2)C(=O)N(CC(=O)NC[C@H]2CCCN2CC)CCCCCCOc2ccccc21	643584468	BDMUSLDEUBYXJU-IHLOFXLRSA-N	647.865	3.816	0	40	KHAB	
O=C1N[C@H]2CCN(C(=O)CC3CCCC3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037957021	PXPRSUZXKAHCSH-KWXIBIRDSA-N	521.702	3.774	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4ccccc4F)CC3)cc2c1	1382346	GAYDTYJFKYTZOO-SANMLTNESA-N	513.577	3.769	0	40	KHAB	
COC(=O)c1sc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C(N)=O)c1C	2806215	AUMJZCFGRMVQPA-UHFFFAOYSA-N	500.480	3.742	0	40	KHAB	
Cc1c(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c(=O)n(-c2ccccc2)n1C	3226307	JRIUCDWLFMIGBU-UHFFFAOYSA-N	541.029	3.980	0	40	KHAB	
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C2=O	3376185	GCIKWWYATRGUIK-LAJNKCICSA-N	503.905	3.977	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N(Cc1ccc(OC)cc1)Cc1cccnc1	6244799	RQVDWLQTVHBNHX-NDEPHWFRSA-N	539.640	3.973	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(OC)c2)cc1	6601744	RLLHXQBVAMBYPJ-RUZDIDTESA-N	559.648	3.936	0	40	KHAB	
CCc1ccc(N(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@@H](CC)C(=O)NC2CCCC2)cc1	6821941	NGLOGPCIKTXQPS-QHCPKHFHSA-N	520.634	3.790	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)cc1	7060611	AWJZJSDOEURKEM-FUFSCUOVSA-N	620.732	3.535	0	40	KHAB	
O=C(Nc1ccc(Cl)cc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	20109256	FFYPCIDIRUHMQH-UHFFFAOYSA-N	512.994	3.709	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)ccc2C)cc1	59853200	XBQSIHNWFHUWQB-UHFFFAOYSA-N	537.623	3.947	0	40	KHAB	
Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)S(C)(=O)=O	59882271	CCMQJEVZEUPNLI-UHFFFAOYSA-N	526.011	3.993	0	40	KHAB	
C[C@H](NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1	59982612	ZCHSYILAAVWSLJ-KRWDZBQOSA-N	598.484	3.767	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)cc1	100093768	OUTQXHHJRQIMNS-UHFFFAOYSA-N	547.655	3.752	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	100305941	VMTUREBTJPAUIS-NYIUWGNGSA-N	571.051	3.657	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Br)c3O)c(=O)n2[C@H]1c1ccccc1	100949400	JIDFJGTVGSHEKS-DDYRAIOVSA-N	533.831	3.920	0	40	KHAB	
CS(=O)(=O)N(Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccc(F)cc1	101099797	RIMJTWUTYCRXQV-UHFFFAOYSA-N	555.613	3.832	0	40	KHAB	
O=C(CSc1nc2ccccc2c(=O)n1Cc1ccncc1)Nc1cc2[nH]c(=O)[nH]c2cc1Br	102907782	HFCFBNGZSYAYGC-UHFFFAOYSA-N	537.399	3.503	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1	103002267	MLNOIAMBNAPKTD-UHFFFAOYSA-N	558.041	3.662	0	40	KHAB	
COC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(-c4ccc(Br)cc4)o3)c(=O)n12	103641816	XGFRRPFMXUUNQU-PGFUTOFPSA-N	551.418	3.882	0	40	KHAB	
Cc1ccccc1C(=O)N[C@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	104150334	HRQHMEOMFFUNQM-STXHMFSFSA-N	513.878	3.577	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	112247203	MPEMKUQEFVGNLT-UHFFFAOYSA-N	570.620	3.728	0	40	KHAB	
COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(=O)(=O)c1ccccc1	215938058	QUQKKIAHOZFTGM-UHFFFAOYSA-N	552.634	3.725	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2cccc(C)c2)cc1	216454065	BRMAXUQHTZNKHA-UHFFFAOYSA-N	551.650	3.728	0	40	KHAB	
CCOC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OCC)c(Cl)c3)C2)cc1	222605390	ZDNHUEPRBKYPEN-GOSISDBHSA-N	509.024	3.884	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223323895	XFDQQXPJDVWYSE-OAQYLSRUSA-N	572.511	3.864	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(I)cc1	223720268	PUYOPAKQZRJDJI-AWEZNQCLSA-N	500.764	3.877	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223837378	BYYVESANZZROLW-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223842034	BSJQRCITCFFONQ-SFHVURJKSA-N	522.067	3.591	0	40	KHAB	
CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)s1	224496523	NDVYKGLYCRJWKT-UHFFFAOYSA-N	505.485	3.593	0	40	KHAB	
CCCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(C)ccc3O2)s1	224668546	FGXZRFLCEVNSOJ-IBGZPJMESA-N	520.658	3.952	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225309775	DHABFWVXNQNUOV-VWLOTQADSA-N	533.666	3.857	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225503133	CLFJCLXUBDSFKH-SFHVURJKSA-N	513.582	3.722	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225564132	WMIGRCMMXNNRJW-AREMUKBSSA-N	565.692	3.656	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	225683432	UPTACYGHZFOMEG-HSZRJFAPSA-N	507.656	3.866	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1	225822276	SPCWAKXEBKRLOO-UHFFFAOYSA-N	509.628	3.898	0	40	KHAB	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	253370854	XGWYBQCOZNQQHX-LMBUUZCLSA-N	620.824	3.640	0	40	KHAB	biogenic,in-vitro
CS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1cccnc1)Cc1ccccc1	260719685	LRGVSACHKPVCEM-SSEXGKCCSA-N	588.705	3.939	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260751222	BLWNVZITXMYDDA-QGZVFWFLSA-N	540.057	3.730	0	40	KHAB	
Cc1ccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260934184	XZMLHGHRHOACOI-OAQYLSRUSA-N	505.656	3.870	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3cc(C)cc(C)c3)n(NC(=O)C(=O)NCc3ccc4c(c3)OCO4)c12	408603677	GUTHINSABYPFQI-UHFFFAOYSA-N	514.538	3.634	0	40	KHAB	
Cc1cccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)c1	408695996	YHBUVTUWQDBENB-UHFFFAOYSA-N	507.678	3.745	0	40	KHAB	
CCOC(=O)COc1c(I)cc(I)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2	408936081	FISQYKOADXNRFC-RLGZEVEKSA-N	818.424	3.967	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1	408984109	FBPVQQVLDQVSAS-DNQIBQKISA-N	585.476	3.503	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4OCC)c(=O)n32)cc1	409043024	ZADYGEZKTGEZFZ-OWXSRONMSA-N	506.624	3.984	0	40	KHAB	
CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	409365170	XRDLGJYMFPLSPY-GOSISDBHSA-N	513.067	3.883	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)Nc2ccccc2Br)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409378320	NUWGRPZGXKQSFL-IZZNHLLZSA-N	688.436	3.791	0	40	KHAB	
CCc1nnsc1C(=O)N1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N(C)Cc2ccccc2)C1	585284877	JVXYFGXUWIAYHA-SANMLTNESA-N	512.607	3.579	0	40	KHAB	
CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](Cc4c[nH]c5ccccc45)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@@H]3C=CC[C@@H](C)C[C@@H]1O	585660624	QTAIHYVDCKOYHV-AMXVLCEUSA-N	506.643	3.556	0	40	KHAB	biogenic,in-vitro
CC(=O)N1CCCN(CC(C)C)CCN(C(=O)[C@H]2CCN(S(=O)(=O)c3ccc(F)cc3)C2)Cc2ccccc21	643561330	FVNMOIFBJJGKGP-VWLOTQADSA-N	558.720	3.580	0	40	KHAB	
CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCc2cc(C3CCN(S(C)(=O)=O)CC3)nc(C)n2)Cc2ccccc21	643561527	QKQHVWPJWAZSPE-UHFFFAOYSA-N	612.841	3.600	0	40	KHAB	
CN1CCC[C@H](CCNC(=O)c2ccc3c(c2)OCCCCCNC(=O)CN(Cc2ccccc2)C3)C1	643572395	BCYGJOLZVNVNAJ-RUZDIDTESA-N	506.691	3.829	0	40	KHAB	
CCOc1cccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2NC(=O)c2ccccc2)c1	720872	XLKJGWLSTZZMSK-QFIPXVFZSA-N	506.559	3.900	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4OC)c(=O)n32)c1	1191314	SVMOSFMYAUQLJB-FCYPAOMHSA-N	511.603	3.891	0	40	KHAB	
COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CCC(=O)NCc4ccco4)C(=O)N23)cc1	2967602	IBAAXDCUSZSQKV-JOCHJYFZSA-N	531.594	3.715	0	40	KHAB	
COc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)nc(OC)n1	6146386	XUZXTZMQKGSHBD-ATEVHTGXSA-N	568.611	3.691	0	40	KHAB	
C=CC(=O)N1c2ccccc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C	6191006	LKKDLWDJGUPTFR-UHFFFAOYSA-N	603.696	3.790	0	40	KHAB	
COc1cc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc(OC)c1OC	6906444	FROCRSUNUQLVHU-XMMPIXPASA-N	593.637	3.694	0	40	KHAB	
CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)cc1	12487267	MFNLISSRGYPPLT-AREMUKBSSA-N	514.538	3.652	0	40	KHAB	
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c2)C[C@@H](C)O1	12560885	OYWSXGLKXBQTRJ-IAGOWNOFSA-N	527.565	3.592	0	40	KHAB	
CCCCNC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	13681658	FTXSUTSTLSIISZ-RUZDIDTESA-N	507.612	3.953	0	40	KHAB	
CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O	14014227	IYIZXXRDMJGZQN-QHCPKHFHSA-N	504.926	3.614	0	40	KHAB	
O=C(NC(=S)Nc1ccc(Br)cc1I)c1ccc2c(c1)OCO2	32127818	IYGXRWJHEIKYEY-UHFFFAOYSA-N	505.131	3.909	0	40	KHAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1	57589830	XRNLJOZLJZMHFN-RUZDIDTESA-N	500.603	3.544	0	40	KHAB	
COC(=O)c1cc(C(=O)OC)cc(-c2ccc([C@H]3c4c(c5ccccc5oc4=O)O[C@H]3C(=O)OC)o2)c1	79189175	KDFYCOYBROSTIM-NZQKXSOJSA-N	504.447	3.692	0	40	KHAB	biogenic
COC(=O)c1cc(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)cc(C(=O)OC)c1	105305523	BPFCAGHPVUFEED-UHFFFAOYSA-N	560.220	3.920	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)cc1	215957423	ZDIBCUGKCJVYJP-JOCHJYFZSA-N	536.031	3.615	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222475211	HGGOZPHNRMTXRY-RCZVLFRGSA-N	546.734	3.647	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222601131	GSAXSCJNSLPLGH-ILBGXUMGSA-N	530.735	3.681	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222873762	WJTLLANZMFRAFM-OAQYLSRUSA-N	517.667	3.876	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1	223002411	SQNAGRDITZISCE-LJAQVGFWSA-N	581.735	3.882	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	223438711	RZWQAIALXTUGQL-OAQYLSRUSA-N	517.692	3.918	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223490377	PHYLZLTXUHVFIW-VWLOTQADSA-N	551.640	3.527	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224213745	YNSYJBXTZRNGNO-VWLOTQADSA-N	515.676	3.636	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1OCc1ccccc1	224481616	SWOLERMIYWQXHK-UHFFFAOYSA-N	531.030	3.749	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccc(C)cc2)cc1	224712218	DPLYBAPOEQKPEQ-UHFFFAOYSA-N	537.682	3.738	0	40	KHAB	
COc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)cc1Cl	225240734	VYFFHXRLTLEFNI-GOSISDBHSA-N	502.976	3.500	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@@H]3COc4ccccc4O3)Oc3ccc(C(C)(C)C)cc32)cc1	225269066	FUVQAAXULILEHI-ZBLYBZFDSA-N	552.649	3.905	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225580157	PVZHTEJMEMPPSO-RUZDIDTESA-N	572.525	3.910	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CNc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)CC1	252536179	HTYMMLFMQWFAFA-RUZDIDTESA-N	616.715	3.632	0	40	KHAB	
COc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)CN2CCN(C(C)=O)CC2)[C@H]3c2ccc(OC)cc2)cc1	255961447	WEXUYLAVZMJNTA-IYVOBODCSA-N	516.642	3.991	0	40	KHAB	
Cc1cccc(S(=O)(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)c1	257237440	HGLXENBROQKTLZ-VWLOTQADSA-N	507.052	3.890	0	40	KHAB	
Cc1ccccc1S(=O)(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1	257310799	UGQFAWYMYSPNMN-VWLOTQADSA-N	507.052	3.747	0	40	KHAB	
Cn1c(SCC(=O)Nc2ccccc2N2CCOCC2)nnc1-c1cc(Br)ccc1O	408545576	ZYSAWTFLWPHWCR-UHFFFAOYSA-N	504.410	3.518	0	40	KHAB	
O=c1/c(=C/c2cc(Br)c(O)c(Br)c2O)sc2nc3cc(Br)cnc3n12	408720626	ANOQLOOEKPAMMS-MBXJOHMKSA-N	548.010	3.551	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1ccc(Cl)cc1	408825720	FHWGWIGJOKXMGW-SQWSFHKJSA-N	550.942	3.765	0	40	KHAB	
CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1	408980236	FEMJYMKMFWWSGP-XLHJEKARSA-N	628.703	3.895	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)c1O[C@@H](C)CC	409149177	YNHSXLJHCJSGQV-QCUKBLKESA-N	527.437	3.920	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC	409221513	RHUVKWXOKCKBKP-VCHYOVAHSA-N	503.349	3.801	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2I)c1	409381315	FGHJSDBDYVLHBG-YADHBBJMSA-N	619.364	3.783	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(O[C@@H](C)C(=O)O)c(Br)c3)C2=O)o1	409402984	XZPXOWPZVSJJIN-VUPJLDGMSA-N	572.162	3.536	0	40	KHAB	
COC(=O)COc1ccccc1[C@@H](CC(=O)OC)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O	524732041	USIAKFPMSUNLRM-XBBWARJSSA-N	551.548	3.576	0	40	KHAB	biogenic
Cc1nc(CCC(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)cc([C@@H]2CCCN(S(C)(=O)=O)C2)n1	643560492	UEIKXLKXUIQOKI-HHHXNRCGSA-N	625.836	3.777	0	40	KHAB	
O=C1CC[C@@H](C(=O)NCCc2c[nH]c3ccccc23)NC(=O)c2cc(Cl)ccc2OCCCCCN1	643571098	WRIOORCTIJDQSE-QHCPKHFHSA-N	511.022	3.738	0	40	KHAB	
CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N3CCC[C@H](c4cncn4C)C3)cc2C1	643577212	RFPLAKPVPBRROI-DEOSSOPVSA-N	509.695	3.648	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C(C)(C)C)cc1	1780544	IMXNYBRAKQLBOP-GJFKPFFXSA-N	534.634	3.640	0	40	KHAB	
COC(=O)c1c(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cccs2)sc2c1CCC2	2624335	JDTPARPTVIUFPB-UHFFFAOYSA-N	520.610	3.681	0	40	KHAB	
CN1C(=O)[C@@H](CC(=O)Nc2ccc(I)cc2)N(Cc2ccc(Cl)cc2)C1=S	2728989	FWOJQKQYMUSJFE-MRXNPFEDSA-N	513.788	3.901	0	40	KHAB	
O=C(C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(F)cc3)N2C1=O)NCc1cccs1	2967757	GRSSWPUFWQKXRH-FQEVSTJZSA-N	521.599	3.924	0	40	KHAB	
O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1	3270538	JNMIPSURKKGXFW-UHFFFAOYSA-N	510.593	3.694	0	40	KHAB	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc5c(c3)OCCO5)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	8652998	UJDWLKBEKWSXBS-QKHVDVHYSA-N	533.533	3.997	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1	12477806	PUBDUOYJEMNZSJ-QHCPKHFHSA-N	506.563	3.528	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cccc(CN3CCOCC3)c2)cc1OC	20462649	ARLBQKNSTMONQA-UHFFFAOYSA-N	503.599	3.761	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(CN2CCc3ccccc32)cc1	20490677	FZJWXYPIBFIJAB-UHFFFAOYSA-N	507.612	3.531	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1	26116788	PUQAODLGCOUQDT-UHFFFAOYSA-N	508.618	3.639	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1	59837936	DTEIMOBOVOSLNO-UHFFFAOYSA-N	571.721	3.690	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2)cc1Cl	59837960	LRCYWMHSSYJKTJ-UHFFFAOYSA-N	592.139	3.640	0	40	KHAB	
O=S(=O)(NC1CCN(c2nc(C(F)(F)F)nc3c2cnn3Cc2ccccc2)CC1)c1ccccc1	95948757	DXHPBAYXNCNUPF-UHFFFAOYSA-N	516.549	3.841	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)sc2c1CCCC2	101654013	HYLFMOXUGAJRKS-UHFFFAOYSA-N	531.635	3.732	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	103904582	RSTCOUBOBGVWQQ-FNUHDPNESA-N	544.471	3.525	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4)CCN3S(=O)(=O)c3ccccc3)cc2)c1	197830802	UJNBPCTWCPAZHJ-PMERELPUSA-N	668.819	3.807	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222517324	JBNAGHUWYRZRPM-XUZZJYLKSA-N	517.692	3.800	0	40	KHAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)NCCCNc2ccnc3cc(Cl)ccc23)c(C)c1	222792400	GJIHKLONZBCEEB-UHFFFAOYSA-N	505.040	3.882	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223397328	CPLQZSJQEOEARA-DSNGMDLFSA-N	522.045	3.757	0	40	KHAB	
COCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223533866	NJLACRCAWQXRAI-WJOKGBTCSA-N	593.746	3.991	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223955010	GOMKZWVRUCSZNX-SFHVURJKSA-N	538.508	3.721	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224050362	AHKVBLROHWXLNQ-QFIPXVFZSA-N	552.535	3.981	0	40	KHAB	
C[C@@H](C(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	224201879	ZBBWJBINSDKGML-LBPRGKRZSA-N	529.363	3.590	0	40	KHAB	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	224446089	SJJYBIKMEUVKIV-UHFFFAOYSA-N	665.790	3.920	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	224546896	DKZZZIVUSVAPOW-QHCPKHFHSA-N	503.665	3.528	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224622755	HVYFRFSSFSEHSA-DEOSSOPVSA-N	503.640	3.500	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224714242	CMQHJVZXMJRHJV-NRFANRHFSA-N	545.702	3.644	0	40	KHAB	
CC[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224747061	OAHDBNGGORRNGW-OAQYLSRUSA-N	514.475	3.687	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225519817	ZHCJXZDRTBPKLB-SANMLTNESA-N	525.646	3.758	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)cc2)cc1	226084848	JQIBLFDEIXBFPR-UHFFFAOYSA-N	520.567	3.572	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC)S(C)(=O)=O	260765890	STNLIVWXHUKFTI-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)c(Cl)c2)cc1	408552280	LDYLISULCXXXOG-UHFFFAOYSA-N	504.948	3.954	0	40	KHAB	
Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1	408579702	OKEXOFRNYGWEPL-UHFFFAOYSA-N	504.930	3.971	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408830667	SKLXEEKPEYCHJS-SQWSFHKJSA-N	550.942	3.919	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OCC)c3)c(=O)n2[C@H]1c1cccc(OC)c1	408921238	MMWROYSAJNDKQP-VZIOXZNFSA-N	543.041	3.868	0	40	KHAB	
COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)O)cc4)c(=O)n32)ccc1C	408986585	QTMDGBLTWJHUHH-ZUCAMLDZSA-N	569.639	3.654	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409023550	GSKZMHUEAGLLHB-ZNBHYSKVSA-N	580.666	3.951	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(O[C@H](C)CC)c(OC)c3)c2=O)=N1	409038451	OYUHALQHKXPSEW-VOCHNXLRSA-N	506.624	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409079942	KHDKWURXWJZYBY-SPVXFMEISA-N	603.491	3.682	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cn(CC(=O)N5CCOCC5)c5ccccc45)c(=O)n32)c1	409156923	OPTMARITNSSSAM-NTNOMAAHSA-N	647.757	3.696	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409166588	DHMQPYAQFHEYOQ-JYXZFHPPSA-N	640.556	3.571	0	40	KHAB	
CCCN1C(=O)N/C(=C/c2cc(I)c(OCC)c(I)c2)C1=O	409241611	KJGJUHIBTKFSQU-XYOKQWHBSA-N	526.112	3.597	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409335289	LHYAXMVJUKCSJM-GSOQPGDSSA-N	571.449	3.607	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCC(=O)Nc1cccc(F)c1	409398456	AZXCUDJNXPLXJU-JAIQZWGSSA-N	537.500	3.714	0	40	KHAB	
CCc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(C)cc2)cc1	409408889	DYBHJSONNYXLLL-UHFFFAOYSA-N	535.666	3.826	0	40	KHAB	
COc1ccc([C@@H](CNC(=O)C[C@@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)N2CCCC2)cc1	604404207	LFRZNCFSHYJTOT-XZOQPEGZSA-N	522.598	3.852	0	40	KHAB	biogenic
COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(C)cc3)c(=O)[nH]c2cc1OC	918848	BIFPZHJVEJEPHC-UHFFFAOYSA-N	522.579	3.974	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccccc3OC(C)=O)c2=O)=N1	2189405	IJTOJJUJNQGHOR-LMSRTUJASA-N	550.633	3.521	0	40	KHAB	
COc1ccccc1CNC(=O)C[C@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O	2968543	MALQXINJGXUDLT-JOCHJYFZSA-N	587.061	3.955	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1	6134484	SJAYUITXTSINFP-FQEVSTJZSA-N	501.559	3.653	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	8399886	ZSMYGUNCCSXOIS-KDMTZKAISA-N	549.468	3.640	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Br)cc1	8444704	YRVWXGATMGSNGP-ZMUHTPIZSA-N	655.308	3.880	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)c1	9435146	DGRSUMVJSRIYBZ-UHFFFAOYSA-N	501.630	3.817	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2c(C)nn(Cc3ccccc3)c2C)c1	13098261	QJNBXXBUORLLMU-UHFFFAOYSA-N	525.675	3.668	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(=O)OCC(C)C)c2)cc1	20595410	FVUYUJADAQACQV-UHFFFAOYSA-N	512.559	3.967	0	40	KHAB	
CCc1ccccc1NC(=O)Cn1c(=O)n(CCCCC(=O)NCc2cccs2)c(=O)c2ccccc21	45899024	OAUALIPICGMGKV-UHFFFAOYSA-N	518.639	3.913	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC	59087109	LIDUHZUTPCEHQO-LWUPDDLQSA-N	501.608	3.782	0	40	KHAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4c(F)cc(F)cc4s3)cc2)C[C@@H](C)O1	60209636	CJZTUGMZWHOBBH-HZPDHXFCSA-N	538.642	3.581	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](C(=O)NC[C@H]2CCCO2)c2cccs2)c1N	100290951	ZMLFZVODRMTIPL-KDOFPFPSSA-N	553.588	3.588	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1	100294795	NVAKMGYWCHWUIB-ZUDGJFPWSA-N	548.061	3.627	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)cc3Br)c(=O)n2[C@H]1c1ccc(OCC)cc1	100298476	SCGVEZSRBAESRP-JUTHHCEFSA-N	573.465	3.674	0	40	KHAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1C	100323870	KWRILFUYFYDFGN-XMMPIXPASA-N	547.612	3.990	0	40	KHAB	
CCOc1cc([C@H](NC(=O)[C@@H](c2ccccc2OCC)n2nnc3ccccc32)C(=O)NC[C@@H]2CCCO2)ccc1O	100455899	KPPFMVIABKQMAE-DUPMHHLHSA-N	573.650	3.676	0	40	KHAB	
CCCN(CC1CC1)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl	103089700	SVTBPJRQZUWUOF-UHFFFAOYSA-N	534.078	3.656	0	40	KHAB	
COc1cc(C(=O)CC2=N[C@@H]3NN(c4ccccc4)C(=O)C3=C2CC(=O)c2ccc(O)c(OC)c2)ccc1O	104247310	GTGDQARBZHECMH-MUUNZHRXSA-N	527.533	3.590	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	222371140	LUWZHJGDWYNNBP-OAQYLSRUSA-N	509.628	3.717	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222512918	BMXFDHBSIIYTNX-DEOSSOPVSA-N	576.488	3.740	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)CC1	222594275	UCXIXKUNEIEMPF-HHHXNRCGSA-N	598.121	3.902	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	222742858	KZALVKOUWSQOIB-NRFANRHFSA-N	517.692	3.882	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	223028210	RWJVODCFAYBGDL-IBGZPJMESA-N	568.534	3.947	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223038228	MHOFHDONMSDSDL-JOCHJYFZSA-N	517.692	3.883	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	223086881	FSZLPGPMSJMQLM-RUZDIDTESA-N	511.619	3.883	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223161638	FMPPGMRZHXMRIU-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223342715	UEQLMXFCNDCQNU-OAQYLSRUSA-N	552.093	3.599	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223662213	ITZCDOIHUDFVCJ-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223865559	AEIBQMQXEXJFEP-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224177890	RIIHUQPIVZDAIS-DEOSSOPVSA-N	503.640	3.766	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224359951	GLWWRBQMCJMDJJ-QFIPXVFZSA-N	532.062	3.741	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224465283	COXAFWNSUFWQTH-IBGZPJMESA-N	524.083	3.613	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	224541235	OIPCOYZSLSAUFP-XMMPIXPASA-N	517.692	3.702	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224893364	KESKRHVMTNUTBI-QHCPKHFHSA-N	615.534	3.645	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224925251	RYINYMUGLQKXPR-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225476880	BMSUDKABFBYLCE-VWLOTQADSA-N	551.640	3.527	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2C)c1	408543438	DKSSUXSJGQIHEB-UHFFFAOYSA-N	543.667	3.686	0	40	KHAB	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCCN2CCOCC2)cc1	408615509	BEEBEJSUISFYML-UHFFFAOYSA-N	523.655	3.543	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)c(Cl)c2)cc1	408620335	JFDVQCPLCFDFOB-UHFFFAOYSA-N	503.964	3.656	0	40	KHAB	
Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O	408641511	MFPQWWNPGXTICX-VMMMMIBESA-N	500.526	3.650	0	40	KHAB	
CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c(C)c2)CC1=O	408667207	QLRBJGMIVQTPLQ-PSLIKIDCSA-N	502.567	3.888	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)cc2)c(OC)c1	408694439	HAXXFFVCRRHIAE-QGZVFWFLSA-N	565.695	3.606	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2ccc(I)cc2C)cc1C(=O)N1CCOCC1	408714529	AXEZITDPMUCXMJ-UHFFFAOYSA-N	532.425	3.595	0	40	KHAB	
COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(I)c1OCC(=O)O	408920129	HLTPLMFEWCGSJC-MVQVQHCTSA-N	694.569	3.985	0	40	KHAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n21	408944532	GTYXPYDMRFDEMU-JUTHHCEFSA-N	587.492	3.975	0	40	KHAB	
COc1cc(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c1O	409013465	NKIQMQMOPKMHJH-XDHOZWIPSA-N	532.416	3.548	0	40	KHAB	
O=C(O)COc1c(Br)cc(I)cc1/C=C1/NC(=O)N(Cc2ccccc2F)C1=O	409096651	GIHNSQZDMZWXCR-GIDUJCDVSA-N	575.128	3.749	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OC)cc4C)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409113916	OSDSKIRWDYGUOX-XGLZOBASSA-N	586.622	3.882	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(I)c1OCc1cccc(F)c1	409127325	HGQNJXPVKKLSID-UDWIEESQSA-N	612.417	3.913	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(I)c1OCC	409237929	KITLOLMRALTNTH-GZTJUZNOSA-N	565.364	3.629	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)ccc1OCC(=O)N1CCCC1	409355524	CHUOXLHYZUCOOJ-OYKKKHCWSA-N	567.620	3.533	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OC(C)=O)c(Br)c3Br)C2=O)o1	409399770	LPZJYVLKVPTUNA-SDQBBNPISA-N	572.162	3.618	0	40	KHAB	
CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2ccc(=O)n(C)c2)Cc2cc(F)c(F)cc21	643554049	JQSXGVICTSYKNF-UHFFFAOYSA-N	508.569	3.565	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CC(=O)N[C@@H](CC(C)C)C1=O	643584893	MFSFMEVBSYOWQT-VMPREFPWSA-N	638.781	3.731	0	40	KHAB	
CCCC[C@H](C(=O)NC1CCCC1)N(CCCOCC)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	6481479	LFQMTMFMDUQRDL-JOCHJYFZSA-N	505.063	3.866	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3Br)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	8407544	SMNRSUVYAUPXIV-SEXPAEGTSA-N	603.491	3.595	0	40	KHAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2Cc2ccccc2)cc1	8855230	DKGJXQYIYPZYNH-UHFFFAOYSA-N	513.623	3.946	0	40	KHAB	
O=C(NCCn1nc(-c2ccc(Cl)cc2)ccc1=O)c1cc2cc(Br)ccc2oc1=O	9844240	ZBLWQYBZVIYYGS-UHFFFAOYSA-N	500.736	3.863	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F	12483158	OJYUZZFUJRACPA-QYBDOPJKSA-N	505.525	3.779	0	40	KHAB	
C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1	12528641	YQSHDTRQQXGNMY-SFHVURJKSA-N	508.040	3.757	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1ccc(OC)cc1)Cc1cc2cccc(C)c2[nH]c1=O	13500358	XOWZPATYVSIPAT-SANMLTNESA-N	518.618	3.794	0	40	KHAB	
CCCN1C(=O)/C(=c2\sc3nc(-c4cccc(Cl)c4)nn3c2=O)c2cc(Br)ccc21	13511808	ZXGAZCZLICUZIR-MSUUIHNZSA-N	501.793	3.908	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccccc1NS(=O)(=O)c1ccccc1	19934441	QDGSIPFIRHYSLU-UHFFFAOYSA-N	508.581	3.936	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2cccc(C)c2C)CC1	22246961	FZVMAPDLUPTIMM-VWLOTQADSA-N	521.683	3.859	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](c2ccc(C)o2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1	100324733	TUAKAUUFUNDTSM-HSZRJFAPSA-N	533.610	3.747	0	40	KHAB	
CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C)ccc3n2CC(=O)OC)cc1	100876118	IJSCAOJTFDONNV-IZHYLOQSSA-N	503.646	3.736	0	40	KHAB	
COc1ccc(OC)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)c1	103089639	NONWTSPHMMUCHF-UHFFFAOYSA-N	559.040	3.908	0	40	KHAB	
COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c3ccccc3n2)cc1OC	103095987	FMIBIAGFFIODCP-UHFFFAOYSA-N	591.642	3.735	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccc(Cl)cc1	103405078	YTEFVMABQAYYNX-PQLSTBEISA-N	562.095	3.748	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cccc(OC(C)=O)c3)c2=O)=N1	103827731	JAFGCDWBCORPEK-LMSRTUJASA-N	550.633	3.521	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)cc1OC	113515830	LZWWYPXDKDXNEH-UHFFFAOYSA-N	568.696	3.545	0	40	KHAB	
COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4c(c5ccc(OC)cc5n4[N+](=O)[O-])CCN3C[C@H]2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC	150402959	RWXOJPNUXMEPLE-IBXHDFJSSA-N	653.685	3.684	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Br)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	164842825	OKGNVJGISZOFPO-RPXHZFJKSA-N	642.322	3.942	0	40	KHAB	
CCN(CC)CCOC(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(=O)OCCN(CC)CC)cc1OCCOCCO2	198077969	LCOSKUJODUYKME-UHFFFAOYSA-N	646.778	3.946	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	215998439	SNMUKWCKDBTIIU-UHFFFAOYSA-N	570.011	3.557	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222772092	MAZCQVJLWXVSOF-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	223020545	QFBQXIWGIMEDFR-XMMPIXPASA-N	511.619	3.883	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223057991	CZZNYBOVDJKKMP-JKSUJKDBSA-N	516.010	3.716	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	223086608	WHDIVTVDIGEMBW-HHHXNRCGSA-N	537.682	3.893	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223146115	GXLOJBKZVXIAJW-MHZLTWQESA-N	521.683	3.846	0	40	KHAB	
CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	223305862	VWUDBXWJHOSVET-MHZLTWQESA-N	507.656	3.824	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223432235	MLHMKOOKTJSIQY-NRFANRHFSA-N	513.582	3.592	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)s1	223547080	FAXFQQAOVDYGFE-UHFFFAOYSA-N	547.467	3.944	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223849718	IBPBVVMYVJZNMP-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224298960	XMZOQVBRQSZBSI-QHCPKHFHSA-N	566.120	3.989	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224662974	XPYXLERGASVZKI-OAQYLSRUSA-N	503.665	3.575	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC	224714312	DHMNNYYGVNSSTA-NRFANRHFSA-N	545.702	3.644	0	40	KHAB	
Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@H]2CCCN21	247920073	NSYREERHQFLSAZ-SCYDXJQRSA-N	500.780	3.842	0	40	KHAB	
CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)[C@H](CC(=O)O)C[C@]43O)C2)O[C@H](C)[C@H]1O	254489757	KDOFJEYFCOARTO-FAMHVYFSSA-N	576.727	3.840	0	40	KHAB	biogenic
COc1cccc(S(=O)(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)c1	257269584	MQOFDGAKULTXRQ-VWLOTQADSA-N	523.051	3.590	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C	260873373	FVSOHPIUBFXBJB-LJQANCHMSA-N	527.609	3.969	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260904926	FFXNLLVDMQVXAY-AVRDEDQJSA-N	554.109	3.845	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1	261057097	NBLZYCRAHMOZOY-GDLZYMKVSA-N	611.761	3.891	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCCC4)c3)cc2)c(OC)c1	408693030	BSGXZLYAHQBGEW-UHFFFAOYSA-N	575.665	3.550	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCSCc1c(Cl)cccc1Cl	408700741	LEXWFYLSWAEZNG-UHFFFAOYSA-N	503.473	3.986	0	40	KHAB	
COc1ccc([C@H](C)NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408720790	DFRZTUQOFRJHKK-SFHVURJKSA-N	514.600	3.794	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OC)c(=O)n2[C@@H]1c1ccccc1OCC	408737585	DPBCFBJYOJRMDZ-LJJBLSSYSA-N	513.015	3.859	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408763198	OGDOGXBARZAJPS-GKKFRVOYSA-N	556.640	3.961	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccc(OC)cc1	409023962	OJLZNOFFJCOQPO-KMXMFRAOSA-N	592.677	3.935	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)c(OC)c1	409115806	KTMMPXMFJWLBAD-UHFFFAOYSA-N	525.627	3.924	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)COC(=O)c2cccc(C(=O)OCC(=O)c3ccc(OC(C)=O)cc3)c2)cc1	409182480	LPPTZOWPIOENMX-UHFFFAOYSA-N	518.474	3.617	0	40	KHAB	
Cc1n[nH]c(C)c1CCC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](CC(C)C)NC(=O)C1	643557433	ZWQQHWQNVNZTMM-OAQYLSRUSA-N	532.085	3.575	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)CC1	628750	DSULIKIIHMVIMM-UHFFFAOYSA-N	500.846	3.526	0	40	KHAB	
CCOC(=O)c1c(NC(=S)N2CCN(c3ccccc3)CC2)sc2c1CCN(C(=O)OCC)C2	642488	RCXBNTZIJLCBFV-UHFFFAOYSA-N	502.662	3.958	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)cc3)n2)[C@H](C(=O)NC(C)(C)C)c2ccco2)cc1	6075045	ATYHSHSVYYCJNC-VWLOTQADSA-N	532.601	3.635	0	40	KHAB	
COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(Br)cc2)cc1	6088717	DTBDYHKVWSEXNC-NYYWCZLTSA-N	548.444	3.575	0	40	KHAB	
COC(=O)c1cccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)c1	6239454	VGOKTCPONGLPFV-UHFFFAOYSA-N	528.608	3.785	0	40	KHAB	
O=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2cc3c(cc21)OCO3)Nc1cccc(C(F)(F)F)c1	8593943	SWOJWELSLYRXQJ-UHFFFAOYSA-N	565.464	3.648	0	40	KHAB	
CCC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)N[C@H](C)CCC)cc2)cc1	13146760	YYCHPGKSQKIZSV-BGYRXZFFSA-N	504.649	3.887	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)CC1	22231815	RAWSDXFLQAFYEO-UHFFFAOYSA-N	523.655	3.697	0	40	KHAB	
Cc1cccc2cc(CN(CCN3CCOCC3)[C@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c12	22928431	WIVUIUZXYLXLIB-NDEPHWFRSA-N	529.689	3.597	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2cc(C)cc(C)c2)cc1OC	38145959	CAYQIYUOKHCZEQ-NEKDWFFYSA-N	549.624	3.713	0	40	KHAB	
COc1ccc(S(=O)(=O)NCc2ccc(CN3CCCCC3)cc2)cc1I	44874339	YALYLCPOEOARJM-UHFFFAOYSA-N	500.402	3.764	0	40	KHAB	
Cc1ccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)c(C)c1	59671348	AZLMVVZRVKHBAB-MJGOQNOKSA-N	526.453	3.919	0	40	KHAB	
COc1ccc(S(=O)(=O)c2cnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc2N)cc1	71772053	NMCGCIKGVZYOMO-UHFFFAOYSA-N	515.639	3.812	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)Cc2nnnn2Cc2ccc(OC)cc2)cc1	100373048	FLSGYNCHKDLCPX-UHFFFAOYSA-N	540.580	3.511	0	40	KHAB	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2N)cc1	100976909	WWHNJXAOBZACOZ-UHFFFAOYSA-N	543.700	3.945	0	40	KHAB	
Cn1c(=O)c2c(nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2Cc2ccccc2F)n(C)c1=O	101341033	PUJDWYIJDWODOE-UHFFFAOYSA-N	552.654	3.528	0	40	KHAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C34C[C@H]5C[C@H](C3)CC(n3cnc(Cl)n3)(C5)C4)cc2)no1	102141431	HWPVFVMKOCNGIF-SNTCSEMISA-N	517.011	3.963	0	40	KHAB	
CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4sc5c(c4C(N)=O)CC[C@@H](C)C5)cc3C2=O)cc1	103137699	OOVFVKLDWWFPJC-OAHLLOKOSA-N	561.616	3.967	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(OC)ccc4OC)c(=O)n32)c1	111468420	WNKIGMORMUEDEA-DBXPASCUSA-N	541.629	3.900	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cccc(C)c3)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	113633625	UIDQKANZACUKSQ-UHFFFAOYSA-N	562.113	3.685	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222416032	NTEFSXXEPLLFCE-HNNXBMFYSA-N	519.973	3.597	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	222424221	LXTXSSFOQLHCJA-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
C[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222799234	KOWKZNHGBABBFU-BWKNWUBXSA-N	562.132	3.770	0	40	KHAB	
COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(SC)c(C(=O)N4CCCCC4)c3)n2)cc1OC	223608892	VJISEKOTEJRCJP-UHFFFAOYSA-N	546.671	3.923	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	224561663	BUECGGLOLAZQLU-VWLOTQADSA-N	553.681	3.843	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224584357	RLTQZTFXCLCQEH-XMMPIXPASA-N	627.545	3.932	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	224742273	AAZSKWRLUQIOQW-IBGZPJMESA-N	550.519	4.000	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225309358	WZVDZUPYWBERIN-VWLOTQADSA-N	575.728	3.735	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225634906	MNYCAROPIIZSAN-MHZLTWQESA-N	571.143	3.956	0	40	KHAB	
CN(CC(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1cc(Cl)ccc1Cl	226036037	HCQHJSGESVJNAE-QHCPKHFHSA-N	562.475	3.767	0	40	KHAB	
COc1ccccc1CN(CC(=O)O)C(=O)[C@@H]1OCC(=O)N(Cc2cccc(Cl)c2)[C@@H]1c1ccccc1	257244393	ILCDYBBMIWSAGJ-KAYWLYCHSA-N	522.985	3.931	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCc2ccncc2)cc1	260716816	GCVTVVZKMORNGC-WJOKGBTCSA-N	600.741	3.808	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)Cc2ccccc2)cc1Cl	260743109	NTHUAOIFPFVTCQ-RUZDIDTESA-N	559.040	3.897	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	261013049	USACYEVHJJGGTL-ROUUACIJSA-N	527.609	3.982	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2)cc1Cl	408597803	YJINNKVTFHCZBQ-UHFFFAOYSA-N	511.040	3.516	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1	408620916	MVCKPRYJCXRJRB-UHFFFAOYSA-N	521.683	3.894	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1cccc2ccccc12	408650537	BLQSOAKWRCPILN-INIZCTEOSA-N	500.338	3.822	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408759806	MDDCNJQPKPENDV-GJISQHIDSA-N	516.575	3.546	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408776999	ULFBSZQWIQNYRT-QCHPHUCNSA-N	650.466	3.866	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(Br)c1OCC(=O)O	409017256	FLSJBBFOUWUTRI-KGENOOAVSA-N	604.479	3.696	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OCC	409075045	XCEZRYPUZLSPDL-VCHYOVAHSA-N	568.339	3.864	0	40	KHAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)N(C)C2=S)cc1	409138265	ZEQXLJVHQVDPAQ-JLPGSUDCSA-N	504.612	3.503	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	409171318	ZWLROTLNMAEDOT-DEEXRAKPSA-N	697.810	3.969	0	40	KHAB	
CCN1CCN(C(=S)c2cc(I)c(OCC(=O)Nc3ccccc3C)c(OC)c2)CC1	409263193	IFILMUFCFSKPQJ-UHFFFAOYSA-N	553.466	3.939	0	40	KHAB	
COC(=O)c1ccc(Cn2cc(/C=C3\NC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)c3ccccc32)o1	409389351	AUSMJNRCNZUUSQ-MTJSOVHGSA-N	516.485	3.740	0	40	KHAB	
Cc1nc(C)c(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)s1	643558560	FOTAYBIIOSSKNN-IBGZPJMESA-N	507.056	3.599	0	40	KHAB	
COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)CCCOc2ccccc2F)Cc2ccccc21	643565212	DPMNFZLHPOJRMR-UHFFFAOYSA-N	541.664	3.878	0	40	KHAB	
COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1cc(Cl)c(O)c(OC)c1	1459541	OMWLDVACUMEICV-UHFFFAOYSA-N	503.935	3.785	0	40	KHAB	
COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C	2429476	OQJYFRXZUDHKGP-GSDHBNRESA-N	524.533	3.699	0	40	KHAB	
O=c1nc(C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]c2c1nnn2Cc1cccc(Cl)c1	6161748	PSBGUHJTGGPYKW-UHFFFAOYSA-N	552.966	3.803	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)cc1	6279933	LIHNYZMPCGATRS-RUZDIDTESA-N	513.602	3.741	0	40	KHAB	
Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1	12473511	FPPVKRPJEWFTOC-UUWRZZSWSA-N	504.052	3.818	0	40	KHAB	
COc1ccc(NC(=O)COc2ccc(C(=O)OCC(=O)Nc3cc(OC)cc(OC)c3)cc2OC)cc1	12529190	BIQIHWIMAFJOPJ-UHFFFAOYSA-N	524.526	3.534	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O	13495851	OCPFAWJDKYEHPE-DEOSSOPVSA-N	502.619	3.891	0	40	KHAB	
NC(=O)COc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2ccco2)cc1	13513008	STCKQNZMPGOUPE-VWLOTQADSA-N	503.580	3.905	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccc(C)c2)cc1	19855958	YBIPWTCSVGJEMK-UHFFFAOYSA-N	527.668	3.922	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1	33937019	WHPVSYJLEHUPCT-GGAORHGYSA-N	508.623	3.751	0	40	KHAB	
CC(C)(C)NC(=O)[C@H]1N(Cc2ccc(Cl)cc2)C(=O)[C@@H]2[C@H](C(=O)NCc3cccs3)[C@@]3(C)C=C[C@@]12O3	33939983	LRCFXTJGRZHGOK-MGHDIQEJSA-N	528.074	3.673	0	40	KHAB	
COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)c2)cc1	36384038	VGFCVQIKNKJQKH-JIPXPUAJSA-N	513.660	3.995	0	40	KHAB	
COc1ccc(C(=O)NCCC(=O)N[C@H](CCSC)c2nc(-c3ccc(F)cc3)no2)cc1OC	61997074	MZOQCRPZVPWMGT-GOSISDBHSA-N	502.568	3.623	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OS(=O)(=O)c4ccccc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	100270602	QBXFFUKWNVBZIL-OXWVMCNISA-N	620.705	3.583	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2	100307327	ARXRYVZWBDDQOX-DBLMTGOPSA-N	571.630	3.955	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCc2cccc(C)c2)C(=O)Cn2nnc3ccccc32)c1	100337900	ZMTKEMGOTFNTST-YZNIXAGQSA-N	541.652	3.856	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1	102867507	IRUSOTFJGQTYJZ-IMIIHFCZSA-N	507.468	3.579	0	40	KHAB	
Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)cc1	112236968	NUVONSCEDQDECE-UHFFFAOYSA-N	552.074	3.858	0	40	KHAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)Oc2ccc(Cl)cc21	215982685	SKCZJTRRLUKOFZ-OAQYLSRUSA-N	556.449	3.960	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(C)cc2)cc1	222597714	CHSLGTQLGDZPBQ-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222856869	PELSXMKZZFATQF-INIZCTEOSA-N	514.475	3.946	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	223199835	YADRIWLENPHFRP-VWLOTQADSA-N	511.619	3.883	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223241177	RYOGVKZMJATXAZ-UUWRZZSWSA-N	662.853	3.501	0	40	KHAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCCC2=CCCCC2)cc1	223255013	FZEVFPQACZBKLS-MHZLTWQESA-N	541.714	3.533	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)s1	223528245	UPTSRVBOAYFGQZ-UHFFFAOYSA-N	520.658	3.562	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223862253	FYCPHJDYNSKCQP-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224129129	MVVVORYOHSQQAS-JOCHJYFZSA-N	536.094	3.981	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1OC	224942341	IBHCTEVCPUCNAC-UHFFFAOYSA-N	549.649	3.776	0	40	KHAB	
COc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1	225122152	MKBWGJSKXUDXIB-MUUNZHRXSA-N	589.714	3.929	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225220657	RWZIYZSAUGIYAE-OFAXGOBFSA-N	544.490	3.956	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225374720	WJOAUSKFJHNBFO-VWLOTQADSA-N	539.698	3.910	0	40	KHAB	
S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1nc(N2CCOCC2)cc(N2CCOCC2)n1	225980025	FLMHLDVPDYOGTQ-UHFFFAOYSA-N	517.099	3.602	0	40	KHAB	
O=C(CN1CC[C@@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	257289851	QAKZBRNNUUBOIC-XCZPVHLTSA-N	527.687	3.640	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccc2c(c1)OCO2	408545361	KVCKWRUYWPXFNL-UHFFFAOYSA-N	572.448	3.928	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)c1cccc(C(F)(F)F)c1	408595875	VTYIYBBLHFBJBM-UHFFFAOYSA-N	557.572	3.504	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)Nc1ccc(Br)cc1	408656325	NIFHAWGOFJJEET-FQEVSTJZSA-N	550.409	3.643	0	40	KHAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n21	408938482	ANKPJRINAYWAMR-IYMWYRQMSA-N	571.449	3.656	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1cc(OCC)c(OC)cc1Br	409139157	ALWASQKKSNNJDY-SBXHHDGASA-N	626.529	3.705	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	409174101	LGUYBWRDCFXOBU-MCLDLAQKSA-N	667.784	3.960	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1	409267395	UKJHIKQYSJCSJK-UHFFFAOYSA-N	542.001	3.794	0	40	KHAB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2cccc(I)c2)ccc1OC(C)=O	409381011	QTXQSKZERJDJOW-CLJLJLNGSA-N	735.436	3.633	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1cccs1	2189859	QDDWALIBJGJDJU-VLOXRPPESA-N	520.588	3.818	0	40	KHAB	
COC(=O)Cc1csc(NC(=O)COC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)n1	12682275	VKPCMJSQAXZMCL-IBGZPJMESA-N	515.975	3.555	0	40	KHAB	
CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	14411764	KPOJZPVCRXAZEM-UHFFFAOYSA-N	511.600	3.678	0	40	KHAB	
O=C(Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	15081005	NRDVQPPFAVOZEE-DEOSSOPVSA-N	523.014	3.890	0	40	KHAB	
CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2cc3c(cc2s1)OCCO3	60209466	IFXAXXRUJHXFAQ-UHFFFAOYSA-N	544.699	3.841	0	40	KHAB	
CC(C)(C)OC(=O)NCCNC(=O)O[C@H]1C[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	97972148	PFVAFJSUWCTINJ-SBUREZEXSA-N	539.585	3.714	0	40	KHAB	
Cc1ccc(NC(=O)COc2ccc(N(C)C(=O)c3ccc(Cl)cc3)cc2)c(S(=O)(=O)N2CCOCC2)c1	102928243	XWDBAYDHSDDFHA-UHFFFAOYSA-N	558.056	3.963	0	40	KHAB	
CCCCN(C(=O)CSc1nnc(NC2CCCCC2)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	103069800	JDBPLQRVMZTZRA-UHFFFAOYSA-N	543.719	3.689	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1	106703405	HBTJIIJJFAWIKU-BWAHOGKJSA-N	604.689	3.891	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	222516698	WOOIEIRWENQRDD-SANMLTNESA-N	525.646	3.540	0	40	KHAB	
C[C@@H](C(=O)NCCc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222889411	IRRIRFYABACTRS-QFIPXVFZSA-N	551.684	3.975	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223031048	ZZZTUAAAEIBGEN-HXUWFJFHSA-N	500.448	3.621	0	40	KHAB	
COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCCCO)cc1OC	223175775	RGUIIALVMINBBW-VWLOTQADSA-N	508.590	3.524	0	40	KHAB	
COc1ccc(OCCNC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)cc1	223507143	RLYBOZDLLHZXFD-UHFFFAOYSA-N	504.992	3.748	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223858947	HQBXEPABSSDMAW-OAHLLOKOSA-N	528.458	3.515	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224007208	HAAOCIFMRCEHRB-JOCHJYFZSA-N	568.534	3.947	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	224311842	VSNVHVPXTJRBIL-IBGZPJMESA-N	604.578	3.515	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224699762	IQRDJKFEJLTRQF-FQEVSTJZSA-N	561.676	3.619	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225199226	CZICJKABMGUNIA-RUZDIDTESA-N	533.666	3.857	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225403825	UBKNKWAMHONFFY-VQTJNVASSA-N	521.655	3.713	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1	225999526	SILDSBAAFHEJBG-UHFFFAOYSA-N	535.695	3.922	0	40	KHAB	
Nc1nnc(-c2cc(I)c(OCc3cccnc3)c(I)c2)o1	226321134	HWYXGXHYROXRNY-UHFFFAOYSA-N	520.068	3.502	0	40	KHAB	
COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@H]1[C@H](O)[C@@H]3O	253617141	KSCWIOGZGIBWFU-JCDJGEFVSA-N	522.679	3.650	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260704473	ARJLKQJGDJKMPM-HXUWFJFHSA-N	503.665	3.527	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)N(C)C)c1	260745361	BROLCINWPDRHCD-HSZRJFAPSA-N	528.719	3.701	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3cc(C)ccc32)cc1	260947501	WDMMXGRZMYLTCS-KBMIEXCESA-N	528.652	3.541	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1ccccc1	408628277	VVCFZHJOVIYIEP-NRFANRHFSA-N	537.638	3.746	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)OCC)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408879682	CLZCHUYMZKREBD-PZHBDVNGSA-N	526.014	3.650	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC	408980154	DXBIISHJTBWNJG-KMYVYOQISA-N	658.729	3.903	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1cc(Br)ccc1OC	409023859	LAAUSEMDDRXCIL-IOTMUHQYSA-N	609.502	3.560	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409041860	VYJPHLZQELJVMC-ZUCAMLDZSA-N	594.686	3.536	0	40	KHAB	
COC(=O)C(=Cc1cc(Br)c(OS(=O)(=O)c2ccccc2)c(Br)c1)C(=O)OC	409073644	WRCDBOWVEVVILA-UHFFFAOYSA-N	534.178	3.709	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c2=O)=N1	409141071	LRWXBZBAQNZQDK-CZNAVJSXSA-N	534.641	3.999	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(I)c1OC	409202994	VTAKECLTPVQOST-XSFVSMFZSA-N	593.443	3.694	0	40	KHAB	
CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC	409244869	JXKPILTWNDNPFD-LICLKQGHSA-N	518.364	3.787	0	40	KHAB	
COc1ccccc1CNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1	409386793	GKNCVCCUBQGVIS-UHFFFAOYSA-N	503.418	3.965	0	40	KHAB	
CCCCc1ncc(CN2CCC3(CCCCc4ccccc4OCCNC(=O)[C@H](C)NC3=O)CC2)[nH]1	643561460	MZLZFTRGYDQBDF-QFIPXVFZSA-N	509.695	3.761	0	40	KHAB	
CC(=O)N1CCC[C@H]1c1cc(CCC(=O)NCCN2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)nc(C)n1	643561493	OURNFPBIDJEXOT-HKBQPEDESA-N	618.823	3.911	0	40	KHAB	
C[C@H]1CCCN(c2ccc(NC(=O)CN3CCO[C@]4(CC=CCc5ccccc5OCCNC4=O)C3)cc2)C1	2037884971	MTMVHZGYJGUIPO-QXNWPYRLSA-N	532.685	3.630	0	40	KHAB	
CC(=O)O[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	4429810	GCZABPLTDYVJMP-NLJXWPIHSA-N	504.491	3.583	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)C[C@]3(O)C(=O)Nc4ccc(Br)cc43)cc2)cc1	4647215	HQIZOSZRKKMIFG-HSZRJFAPSA-N	515.385	3.971	0	40	KHAB	
CC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(S(N)(=O)=O)cc4)nnc3c2c1-c1ccc(C)cc1	12461937	RHKMWZOWSRSNOK-UHFFFAOYSA-N	505.581	3.524	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC(C)(C)C)N(CC(C)C)C(=O)CCC(=O)Nc2cc(C)on2)c1OC	12491577	XWATYBCASAZNHP-QHCPKHFHSA-N	502.612	3.860	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCC(=O)Nc3nnc(-c4ccccc4)o3)cc2)cc1	12568749	AZPUJOSOJDNFRL-UHFFFAOYSA-N	506.540	3.666	0	40	KHAB	
CC1CCN(S(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2Br)CC1	12630871	GCZAYUWHLDGPLL-UHFFFAOYSA-N	506.466	3.832	0	40	KHAB	
COc1ccc(CN(C(=O)c2csnn2)[C@H](C(=O)NCc2ccc3c(c2)OCO3)c2ccco2)cc1	12872220	PLOZUPKMAIUNHN-QHCPKHFHSA-N	506.540	3.569	0	40	KHAB	
O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccc2ccccc2c1	15978142	OGNPXANAIIIDBS-UHFFFAOYSA-N	515.657	3.652	0	40	KHAB	
Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)c1C	20061126	YWZMTXHGKQHIKN-UHFFFAOYSA-N	505.593	3.648	0	40	KHAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)S(C)(=O)=O)c1	20061225	PEGYGUZCHGICMC-UHFFFAOYSA-N	517.629	3.518	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(OC)cc2OC)c1	21576494	LNTKNYMRAWFTOW-UHFFFAOYSA-N	503.555	3.705	0	40	KHAB	
CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](c3ccc(OC)cc3)N3CCOCC3)c2)cc1	38140764	KEGFBNVVYCBHPP-MHZLTWQESA-N	539.654	3.698	0	40	KHAB	
Cc1ccc(CN(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	59837592	XYYRJAZNCXUDKB-UHFFFAOYSA-N	569.749	3.985	0	40	KHAB	
CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	85867611	GTZJXEKBDFHJCO-TVCACMCCSA-N	654.621	3.521	0	40	KHAB	
O=C(Nc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	100525997	AXRWVEQNHQPOTR-WRBQKZARSA-N	519.557	3.562	0	40	KHAB	
C[C@H]1CCc2c(sc3nc(SCC(=O)Nc4ccc(S(N)(=O)=O)cc4)n(-c4ccccc4)c(=O)c23)C1	100889877	QSMBQYISDJLXSY-HNNXBMFYSA-N	540.692	3.950	0	40	KHAB	
COc1ccc([C@H]2c3sc(=S)n(C)c3S[C@@H]3[C@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(CCC(=O)O)C(=O)[C@@H]32)cc1	100912509	IQSDPJSZTKVEHJ-LWLMADIPSA-N	516.666	3.773	0	40	KHAB	
COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@H]([C@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@H]34)[C@H]12	101175377	MYARFUYQQBTIGY-LHVQMJAHSA-N	528.652	3.563	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5[C@@H](c6ccc(F)cc6)c6sc(=O)[nH]c6S[C@@H]54)[C@H]3C2=O)c1	101175750	AXFWFOFSPNAPJW-BTSXSDKDSA-N	549.649	3.996	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)sc(C(C)=O)c1C	103112781	IHDKQZPBRMWDSD-UHFFFAOYSA-N	557.046	3.669	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1	205872513	WCSNMUKJYAFVLS-HYARGMPZSA-N	509.584	3.680	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1	216015744	BPOAIRBQIGANPL-UHFFFAOYSA-N	578.688	3.586	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222428044	RDDQLTJGYYTAFI-QFIPXVFZSA-N	538.508	3.856	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	222943970	LBSXBKNZVSHSPD-IBGZPJMESA-N	515.582	3.714	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	223018074	IBXANEUPSQZKET-QGZVFWFLSA-N	542.471	3.688	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223163209	ZLFLKMBKSJTOCN-QZTJIDSGSA-N	584.533	3.564	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	223398648	YRYIGHOHQOVLAV-MHZLTWQESA-N	571.671	3.982	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	223462055	XCFPGTWMIRGXRV-QFIPXVFZSA-N	517.692	3.883	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223793738	LJESOTUIQLNIGO-HXUWFJFHSA-N	557.644	3.592	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223817187	LPFQERVMDAIDNR-XMMPIXPASA-N	563.692	3.867	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224003237	IAYKCWNMMHZORD-VWLOTQADSA-N	517.692	3.802	0	40	KHAB	
CCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1	224369182	NOXJHJURNVCWSA-UHFFFAOYSA-N	509.466	3.749	0	40	KHAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(CN2CCOCC2)cc1	224553201	OUYNMNIPOQXMCJ-UHFFFAOYSA-N	514.047	3.684	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1C	224681759	MUPQKNMAYFYZHI-FQEVSTJZSA-N	503.640	3.685	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224725081	SPOACCHYOAPZOV-HSZRJFAPSA-N	523.099	3.532	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224770028	AHSBKXUMEWASRR-HSZRJFAPSA-N	535.682	3.960	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3CN3CCCC3)Oc3ccccc32)cc1	224774836	PRZBAGZFMVWUJW-MHZLTWQESA-N	505.640	3.864	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224920196	RAWOSRTWOKGTTC-XMMPIXPASA-N	517.692	3.658	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224933253	QGLNXMXWTSIHOM-AWEZNQCLSA-N	536.428	3.981	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)c4ccccc4O3)ccc21	225092879	SSNYHJQGKRBCNK-QFIPXVFZSA-N	509.609	3.986	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225195896	OHEHZBUYJUHKPC-HXUWFJFHSA-N	521.655	3.714	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225330681	OQYDBHKFEOUVET-ZWKOTPCHSA-N	543.517	3.938	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225537472	GYXIYODBUFTOGD-RUZDIDTESA-N	546.064	3.940	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225542750	VXOVJTMKMCTJNA-INIZCTEOSA-N	544.899	3.810	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1)Cc1ccccc1	226045786	VHSNHKGLYAFXBV-UHFFFAOYSA-N	535.666	3.998	0	40	KHAB	
CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H]([C@@H]5C4=O)[C@@H]4C[C@H]64)cc3)CC2=O)cc1	226404310	URWDOMIRPKGNRM-AFMDBVINSA-N	512.562	3.601	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	260990110	CMFYPAMNPNPGNB-UXHICEINSA-N	513.635	3.931	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)cc1	261013328	SXKGIKHPLCRQBD-LJQANCHMSA-N	550.519	3.854	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	261028327	WRHVHFYARXHYDX-HXUWFJFHSA-N	533.666	3.857	0	40	KHAB	
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@H]1O	306122911	IQCKJUKAQJINMK-PFMZIPKWSA-N	618.577	3.615	0	40	KHAB	
COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cccc1OC	408533915	RIUCSOIAGDSOON-LICLKQGHSA-N	535.372	3.685	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1	408694636	LBYXLRFSAWVGMY-UHFFFAOYSA-N	523.633	3.727	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3c(O)ccc4ccccc34)c2=O)=N[C@H]1c1ccc(O)c(OCC)c1	408731770	MYWRKCYODSUWNA-RISWYLRJSA-N	530.602	3.870	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408861808	ASEXFVCNMHWQMB-IMEWXKHHSA-N	590.496	3.627	0	40	KHAB	
COCCN1C(=O)S/C(=C/c2cc(I)c(OC)c(I)c2)C1=O	409123966	INDCRVFDEHAWOC-YRNVUSSQSA-N	545.136	3.587	0	40	KHAB	
COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCCC1	409160385	WRZWGZLWFDSEDT-CYGYJLBOSA-N	608.720	3.884	0	40	KHAB	
CN1C(=O)N/C(=C/c2ccc(OCc3ccc(I)cc3)c(I)c2)C1=O	409189292	OVQDTSFMVRFVDS-OQLLNIDSSA-N	560.129	3.997	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)ccc1OCC(N)=O	409218690	JSOKSAVYNWIZDT-GRSHGNNSSA-N	519.373	3.631	0	40	KHAB	
CC(=O)N1CC(C(=O)N2CCC3(CCCCc4ccccc4OCCN(Cc4ccccn4)C3)CC2)C1	643569093	SGTMOGZNGHOZPW-UHFFFAOYSA-N	504.675	3.776	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@H]1c1ccc(F)cc1	1803651	GCQZNKYKAZKUBW-GJFKPFFXSA-N	546.576	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OCC)cc1	2120506	YPVLMBMLALLECW-MFUBYVTQSA-N	587.492	3.977	0	40	KHAB	
Cc1ccc(OCC(=O)NC[C@@H](C)NC(=O)COc2ccc(C)cc2Br)c(Br)c1	2134572	FBZCNVGUJJOAQK-OAHLLOKOSA-N	528.241	3.907	0	40	KHAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)Cc3cccc4ccccc34)cc2)nc(OC)n1	2135467	ZDWGJBRYNKTPRN-UHFFFAOYSA-N	537.623	3.504	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2c(N)n(CCNC(=O)c3ccc(F)cc3)c3nc4ccccc4nc23)cc1	2425300	SHDNIHOHHDLGEQ-UHFFFAOYSA-N	503.559	3.877	0	40	KHAB	
O=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)OCC(=O)N1CCc2ccccc21	3214261	PUZVTUZXUHSKDI-VWLOTQADSA-N	508.571	3.636	0	40	KHAB	
O=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)[C@@H](O)c3ccccc3)C[C@H]12	4235989	UFVQQIPCRLVBGM-PKTZIBPZSA-N	509.484	3.711	0	40	KHAB	biogenic,in-vitro
O=C(NC1CCCCC1)[C@@H](c1ccccn1)N(C(=O)Cn1nnc(-c2ccccc2)n1)c1ccc2c(c1)OCO2	6474552	BBEVXXJKJANHFZ-HHHXNRCGSA-N	539.596	3.687	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1	6601662	UMQTYSJRCHNWAR-HSZRJFAPSA-N	553.641	3.502	0	40	KHAB	
Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2cccc(C)c2)c1	8684010	HAWSJSTYOMTWTR-UHFFFAOYSA-N	578.720	3.795	0	40	KHAB	
Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)cc2)cc1	8924052	VDNACACBUFLZAL-JOCHJYFZSA-N	507.564	3.537	0	40	KHAB	
Cn1c(=O)c2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc(-c3cccs3)nc2n(C)c1=O	9411546	SSNCTWVTDWFTFY-UHFFFAOYSA-N	507.519	3.505	0	40	KHAB	
O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OCCO2	9434176	UPCCSQLYBSWGIV-UHFFFAOYSA-N	504.355	3.918	0	40	KHAB	
COc1ccc(C=O)cc1Cn1c(=O)n(CCCCCC(=O)NCc2ccccc2)c(=O)c2sccc21	9971088	UPGSLRMQCMRLHV-UHFFFAOYSA-N	519.623	3.971	0	40	KHAB	
CC1CCN(CCCNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)CC1	10540372	LVCKTBOAILLWNR-UHFFFAOYSA-N	508.482	3.883	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1	12561247	YRJXDSKDZVBHMS-UHFFFAOYSA-N	514.069	3.797	0	40	KHAB	
COc1ccc(C(=O)Nc2ccc3c(c2)nc(CCCNC(=O)[C@H]2COc4ccccc4O2)n3C)cc1	13691277	STFLMAKSUXOHND-RUZDIDTESA-N	500.555	3.723	0	40	KHAB	
COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2C)=C(C)N=3)ccc1O	17135924	ZQVSFJZUFGNULH-XPCGLTFESA-N	517.632	3.958	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1	20492723	VURGDSFIKUDUTB-UHFFFAOYSA-N	517.629	3.743	0	40	KHAB	
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2ccc[n+]([O-])c2)n1	22061375	QEQWNPDNPZKKNH-UHFFFAOYSA-N	509.614	3.829	0	40	KHAB	in-vitro
CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(OC)cc3OC)[nH]c2=O)cc1	46016352	DBOFZFZBIQELFZ-UHFFFAOYSA-N	517.629	3.693	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3Cl)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	59433686	MXRWQMGMTKFJEI-KYRPUADMSA-N	517.390	3.834	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCCN3c4cccc5cccc(c45)S3(=O)=O)cc2)n1	59853046	IRJXRSDEHOCBDJ-UHFFFAOYSA-N	537.623	3.667	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1	60015852	SLQZWUQGHFYGCZ-UHFFFAOYSA-N	557.694	3.931	0	40	KHAB	
Cc1ccc(C(C)C)c(OC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1	96172010	FVKSTSJKKBSPQC-DEOSSOPVSA-N	515.654	3.925	0	40	KHAB	
O=C(c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	97982585	JIZLDNXBICSQLC-UHFFFAOYSA-N	560.657	3.548	0	40	KHAB	
CCCCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2ccc(N3CCOCC3)cc2c1=O	98009685	IMEHZZZZAJBYMS-UHFFFAOYSA-N	540.686	3.501	0	40	KHAB	
Cc1ccccc1[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	100337949	SQXQDZVINGCXRV-PZGXJGMVSA-N	541.608	3.581	0	40	KHAB	
COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C	102748270	OQJYFRXZUDHKGP-TWJOJJKGSA-N	524.533	3.699	0	40	KHAB	
CC(=O)c1cccc(NC(=O)C[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)N2CCN(Cc3ccccc3)CC2)c1	102834604	SCRDUXDYUKKQFF-JGCGQSQUSA-N	567.734	3.749	0	40	KHAB	
O=C(CNS(=O)(=O)c1ccccc1F)Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1	103000526	PSZZVEZBIQCXIF-UHFFFAOYSA-N	531.509	3.562	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)Nc3ccccc3OCC)cc2)cc1	103096179	HGWMRPVTLGYPEH-UHFFFAOYSA-N	542.610	3.870	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccccc2)cc1Cl	106365012	WSFPEPZMPWUUND-UHFFFAOYSA-N	530.046	3.901	0	40	KHAB	
COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1S(=O)(=O)N1CCOCC1	215989130	DDCJIGCCJFZMCY-UHFFFAOYSA-N	580.084	3.731	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222750850	XZERITRTHFREIN-MRXNPFEDSA-N	500.448	3.540	0	40	KHAB	
C[C@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222855433	BOVZPRUXKSASOL-OAQYLSRUSA-N	604.100	3.613	0	40	KHAB	
COc1ccc(C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)N1CCCCC1	222916800	VZUKZKLTSGCSPP-AREMUKBSSA-N	549.649	3.594	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	222932635	BVYGJPKSFFNRBB-VWLOTQADSA-N	511.619	3.883	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223036175	PELLVLZWVPKVDV-KRWDZBQOSA-N	554.507	3.556	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223144330	OMTQFWMEFUYNGO-HSZRJFAPSA-N	502.036	3.667	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223253500	NULUKOOWFPVYBI-SANMLTNESA-N	543.636	3.815	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223385678	OZCXJSQWURWTBM-FQEVSTJZSA-N	538.066	3.557	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	223420581	BYNFTRRAIBMXKD-AREMUKBSSA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223432116	KIVVPGPXLFCOMJ-RUZDIDTESA-N	529.609	3.507	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224184713	MTMUOXZOJHWOJL-RUZDIDTESA-N	557.713	3.789	0	40	KHAB	
CC(C)c1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1	224281975	MNRLRHWJLXPWKQ-UHFFFAOYSA-N	585.748	3.985	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224464737	BMDQVUQBZVLILV-SFHVURJKSA-N	543.608	3.670	0	40	KHAB	
COc1cccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)c1	224502428	PBECLSHVZCKNIZ-QHCPKHFHSA-N	502.976	3.500	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1)c1ccccc1F	224583164	UUXWAKMCLYSRQF-UHFFFAOYSA-N	511.619	3.554	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1cccc(CN2CCCC2)c1	224605347	XOKZDFFHHSNXDK-UHFFFAOYSA-N	539.629	3.704	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	224852010	UGXVMJDGBLTHSK-NRFANRHFSA-N	571.671	3.982	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1	225187895	HQYKIKVSPSEMHS-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225335106	PUFLJTQGPVRSMX-XMMPIXPASA-N	533.666	3.857	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	225425046	CGOFHOBUQGIQCC-SFHVURJKSA-N	608.088	3.864	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	225555723	HHKJACIULXGLEV-HHHXNRCGSA-N	521.683	3.764	0	40	KHAB	
NC(=O)Cc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1	226016207	RYUPMQBYAQUPRC-UHFFFAOYSA-N	506.411	3.851	0	40	KHAB	
Cc1noc(C)c1CCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1	257234599	GUHJYCKZUFFANX-MHZLTWQESA-N	517.070	3.729	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260865628	CLTOTKGSLPZHCD-RUZDIDTESA-N	517.692	3.739	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	260880190	HXUKFDVOANQBEU-LJQANCHMSA-N	524.083	3.613	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl	408593387	NMDMTCARQVPKLM-UHFFFAOYSA-N	549.001	3.640	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)Cc3ccc(OC)cc3)n2CC)c1	408596188	PVCCWMKAYMBPCX-KRWDZBQOSA-N	525.631	3.634	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1Cl	408596941	VFICZCYXKKPQGT-UHFFFAOYSA-N	510.031	3.627	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S(C)(=O)=O)cc1OC	408621174	ONGUQPIPMPVURN-UHFFFAOYSA-N	502.976	3.993	0	40	KHAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2OC)C1	408669555	WMBOKBFMCPMFMT-HNNXBMFYSA-N	505.365	3.564	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1	408675871	CCHXRSYQMCFFCK-ILJHRIKUSA-N	552.583	3.626	0	40	KHAB	
CCOc1ccccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O	408688127	WFONUCLWMOBNAA-ILJHRIKUSA-N	524.573	3.848	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Br)o3)c(=O)n2[C@@H]1c1ccccc1OC	408862932	JKJWNYBMBZCZGL-GANRHZMWSA-N	582.270	3.925	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408908293	RGUHHSDNZJQKEJ-XOYGFPHKSA-N	573.067	3.963	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cccc(OC)c4OC(C)C)c(=O)n32)cc1OCC	408939314	IKADGYFCXDPYPV-VVIXHQMUSA-N	552.649	3.611	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	409097919	OHZPFYIPLMIMKH-VOZFUJEASA-N	578.672	3.740	0	40	KHAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OC)c(I)c2)C1=O	409250065	VXZSKCPVYULLKX-LICLKQGHSA-N	631.208	3.998	0	40	KHAB	
COC(=O)COc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Cl	409252245	WXLQUMBFZCBVNT-UHFFFAOYSA-N	515.031	3.988	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1	409255470	KSBHFKWQCFTNNV-UHFFFAOYSA-N	531.656	3.560	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)c1	409378037	LUEOGWXBVQHLQN-RPWUZVMVSA-N	533.533	3.954	0	40	KHAB	
O=C(CN1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1)Nc1ccccc1C(F)(F)F	643554283	FPCFXBNLVNJQIN-RUZDIDTESA-N	505.537	3.637	0	40	KHAB	
COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)c2c(C(C)C)noc2C)Cc2ccccc21	643565922	RYCKNTASKJYUMO-UHFFFAOYSA-N	512.651	3.613	0	40	KHAB	
CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(C)=O)C3)cc1	3007240	RLTLESJWEZRSLX-UHFFFAOYSA-N	521.661	3.502	0	40	KHAB	
O=C(OCC(=O)c1c[nH]c2ccccc12)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	3354956	ZFAJQQLCWGVHEE-UHFFFAOYSA-N	521.570	3.858	0	40	KHAB	
CS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)n2Cc2ccco2)cc1	6088797	XVINREGTJFWQFW-UHFFFAOYSA-N	526.596	3.704	0	40	KHAB	
CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C(=O)O)cc4)c(=O)n32)cc1	6172362	FUAXUTONTYSFHP-WVWKGNOCSA-N	508.621	3.607	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(N)(=O)=O)cc2)cc1	6601610	BUAWYDROSMLDAM-GDLZYMKVSA-N	590.706	3.701	0	40	KHAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1	6973504	CTOLOKNKSUTQGG-DEOSSOPVSA-N	547.612	3.672	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	8424771	TWRQYHXJMWFTIE-HMEHKCSNSA-N	593.883	3.937	0	40	KHAB	
O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1	12482698	OVAWYBJTMQXGFQ-UHFFFAOYSA-N	504.305	3.893	0	40	KHAB	
O=S(=O)(c1ccc(N2CCCC2)c(N[C@@H](O)c2cccc(OCc3ccccc3)c2)c1)N1CCOCC1	12498136	DSVUBPZVRKHATG-NDEPHWFRSA-N	523.655	3.990	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1	22247913	MZHFVERSWNGVSV-NTKDMRAZSA-N	512.628	3.870	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2[nH]c1=O	33937117	TXBHXBZIMGWNHJ-VWNXMTODSA-N	516.602	3.884	0	40	KHAB	
CC[C@H](C)[C@@H](NC(=O)CCc1c(C)c2ccc(OC)c(C)c2oc1=O)C(=O)N[C@H](C(=O)O)c1ccccc1	35806993	RTHMMTAZZBIVGK-CSKMKTBNSA-N	522.598	3.824	0	40	KHAB	biogenic
COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(=O)(=O)c1ccc(C)cc1	59652295	WYVSLFLDKICNGP-UHFFFAOYSA-N	558.056	3.963	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)c1	59884501	HVNYEPZLNWIPBQ-UHFFFAOYSA-N	547.655	3.526	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1	60015860	FANQOFXWNURROB-UHFFFAOYSA-N	552.074	3.869	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1	100335464	JYFSQAHEXDLMEN-YZNIXAGQSA-N	570.650	3.858	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222949542	GCFAMTQZYRMYFB-JOCHJYFZSA-N	529.703	3.746	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223209923	MAWIHVVXWNADOJ-QHCPKHFHSA-N	545.702	3.644	0	40	KHAB	
COCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223369830	BTALKJRBEKDKRO-PMERELPUSA-N	630.163	3.663	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223432289	MLHMKOOKTJSIQY-OAQYLSRUSA-N	513.582	3.592	0	40	KHAB	
Cc1cccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccccc2)c1C	224553712	HADXQLRZLJMKLG-UHFFFAOYSA-N	507.656	3.647	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	224861829	VAYGFPZCWHPGBK-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(I)cc1	225004276	YOVNBGWUOBCFPB-MRXNPFEDSA-N	510.372	3.622	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	225043657	YSNCINCSARAUFP-HSZRJFAPSA-N	537.682	3.877	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225205811	OESRALPXYFHART-QHCPKHFHSA-N	547.649	3.577	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225556216	ZEQFQLIUKOGLGY-VWLOTQADSA-N	572.525	3.910	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225574976	XBZPIWOZTVABEA-ILBGXUMGSA-N	530.735	3.947	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225584311	YTSCUYAGOPOZEP-RUZDIDTESA-N	619.525	3.752	0	40	KHAB	
COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	225867977	MZLJMHLDXOMQLG-KRWDZBQOSA-N	532.590	3.933	0	40	KHAB	
Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@@]2(C)O4)no1	245230631	VNHKCEKJZJZVKW-AUHHBDSCSA-N	539.032	3.765	0	40	KHAB	
O=C(CN1CC[C@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	257221003	DNDJQRIOYYBHBK-XTEPFMGCSA-N	527.687	3.640	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260864250	ZUAOAQSLUDFYTA-HXUWFJFHSA-N	511.619	3.747	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	260877887	HFUYTDORXNUUTG-MOPGFXCFSA-N	538.508	3.856	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3cccc(C)c3C)CC2)C1	408592266	KWUMEURZTUPHQG-FQEVSTJZSA-N	506.068	3.715	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)cc1Cl	408636196	XXDITQLTHYQSKI-SFHVURJKSA-N	510.031	3.627	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408783637	PMVSRUXLUJNYLH-GJISQHIDSA-N	500.551	3.780	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408824730	HKIAJNCBZKMVLE-IMEWXKHHSA-N	513.015	3.777	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)cc(Cl)c4O)c(=O)n32)cc1OCC	408943757	YUTRRBIIIPBFHB-QWTUVSAPSA-N	593.883	3.937	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC(F)F)c(OC)c4)c(=O)n32)cc1	409150941	FHCCPTDHMFPTMV-FJWZAKCXSA-N	544.576	3.805	0	40	KHAB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cccc(I)c2)c1	409387800	QSTUDQOYJAZLGH-FGZHOGPDSA-N	619.364	3.783	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2noc(C)c2Cn2nc(C)cc2C)Cc2ccccc21	643555203	VOLZZHRCCXQXKU-UHFFFAOYSA-N	536.677	3.581	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CNC(=O)OC(C)(C)C)CCO2)C1=O	643556155	JQAMEARQJACUMB-NDEPHWFRSA-N	517.667	3.543	0	40	KHAB	
COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)Cc2nnnn2Cc2ccc(OC)cc2)cc1	927647	ZDNLXERYMLPCCN-UHFFFAOYSA-N	526.597	3.791	0	40	KHAB	
Cc1cc(OCC(=O)NCCNC(=O)COc2ccc(Br)c(C)c2)ccc1Br	1794838	GAHWIWCMUZZHPV-UHFFFAOYSA-N	514.214	3.519	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(-c4ccccc4)c3Cl)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2124660	BEZNYCOOIVTKGY-GJFKPFFXSA-N	579.078	3.963	0	40	KHAB	
CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](NS(=O)(=O)c2c(Cl)cccc2Cl)C(C)C)c1C	3331296	XBHOZJJKIOKOGL-GOSISDBHSA-N	533.430	3.844	0	40	KHAB	
O=C(NC1CCCC1)[C@@H](c1ccncc1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccccc2F)n1	6446197	HOSBUPXIWVDQGS-AREMUKBSSA-N	513.577	3.703	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)c(OC)c2)cc1	6601654	CMGWGJVGMGBLPZ-XMMPIXPASA-N	569.684	3.791	0	40	KHAB	
Cc1ccc(C(=O)COC(=O)[C@H](CCCCN2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)cc1C	8449905	SIGCCNLIDDQUSM-WNBHSMEXSA-N	588.701	3.630	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1OCC(=O)Nc1ccccc1	9233206	OEVIHLWWKDDWTJ-PXLXIMEGSA-N	509.584	3.762	0	40	KHAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3cc(OCC)c(OCC)c(OCC)c3)c2C(N)=O)C1	9347523	DAAIKKZBIVZKPV-UHFFFAOYSA-N	505.593	3.810	0	40	KHAB	
O=C(Nc1nnc([C@H]2COc3ccccc3O2)o1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1	9427976	ZNENPVLPQJHPOW-HSZRJFAPSA-N	518.551	3.581	0	40	KHAB	
Cc1cccc(N2CCN(C(=O)CCc3nnc4n(Cc5ccccc5)c(=O)c5ccccc5n34)CC2)c1C	9673556	BQKROESGWSGNNC-UHFFFAOYSA-N	520.637	3.991	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	13023543	QZPKWTFXJVGTPZ-VWLOTQADSA-N	500.559	3.634	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)c(Cl)c1	19941180	XACCVNWCEGDFLY-JBIJDGJZSA-N	513.994	3.642	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1	20079882	NMOAKMKQGJHLTP-RBJSKKJNSA-N	527.673	3.839	0	40	KHAB	
Cc1cccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)c1C	22362334	LOKDVXKRHTWNGO-HXUWFJFHSA-N	500.642	3.780	0	40	KHAB	
CC(C)(C)c1ccccc1OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	22853671	PDFOMMWAXNOXFN-HSZRJFAPSA-N	515.654	3.791	0	40	KHAB	
COc1cc([C@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3F)CC2)cc(OC)c1OC	23158033	CURRRXVDZCPWPU-OAQYLSRUSA-N	513.595	3.881	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(Br)cc1	28296228	BVCYBPNTBKTNBG-YWFITGJYSA-N	501.377	3.700	0	40	KHAB	
O=C(CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4)CC3)N2C1=O)NC1CCCCC1	33356283	OZECZNJHBJUZIM-AREMUKBSSA-N	572.735	3.956	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(I)cc2)cc1Cl	100143750	VWNNTBSMTIBJCJ-UHFFFAOYSA-N	522.792	3.993	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1cccc(C(F)(F)F)c1	100293631	WAEKCQNPENDIOY-WAJZLAGVSA-N	529.556	3.868	0	40	KHAB	
COc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335127	JCCWRXIAORYPIR-NGQVCNFZSA-N	587.677	3.565	0	40	KHAB	
CC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)C1	100616096	JMASXCFWPHVNAL-WXVAWEFUSA-N	561.726	3.549	0	40	KHAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2cc(F)ccc21	100876487	NVZHDVGPDAPIOC-LCUIJRPUSA-N	513.572	3.581	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1)c1ccc(Br)cc1	101068089	KQLZZLPKNUDUMZ-AEFFLSMTSA-N	528.428	3.671	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)ccc2C)cc1	103013224	KTDHBTIBVFQPML-UHFFFAOYSA-N	538.047	3.960	0	40	KHAB	
CCCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)nnc12	103122073	OOMJFJPBUJOMSE-SFHVURJKSA-N	554.698	3.748	0	40	KHAB	
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1	140082394	YPZLGKCUYDOUBK-JOCHJYFZSA-N	536.031	3.615	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222561123	ITNWSTMKHTZYIG-XMMPIXPASA-N	562.063	3.640	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	222592894	QKKPAVDRWNIFSU-HXUWFJFHSA-N	527.618	3.501	0	40	KHAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1	222724180	DEBIYVJZSGVZPL-UHFFFAOYSA-N	505.040	3.964	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	223023784	BZDKYDIBGNTMOU-GOSISDBHSA-N	524.481	3.549	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223164256	KICISJLEYUVTNQ-MHZLTWQESA-N	554.688	3.523	0	40	KHAB	
O=C(NCCOc1ccccc1Cl)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	224368171	YDPQUYGULLRCRB-UHFFFAOYSA-N	515.857	3.840	0	40	KHAB	
COc1ccc(-c2noc(CN(C)C(=O)CCCN(c3cccc(Cl)c3C)S(C)(=O)=O)n2)cc1	224833950	IYDMRQITKNBGFU-UHFFFAOYSA-N	507.012	3.912	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	224874852	GLSNGVPCWROFIV-SFHVURJKSA-N	512.047	3.969	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224952551	VZRXDJDCBMDZDO-QHCPKHFHSA-N	552.535	3.837	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224967761	RKNZPGQQDWAYSB-KRWDZBQOSA-N	572.511	3.864	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225112304	FLTUZGOIZVLZTE-ZWKOTPCHSA-N	512.047	3.886	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225222179	PXGSCPZAZQPILK-IAGOWNOFSA-N	542.471	3.686	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225313390	HRWIBUNNQPZPEN-VWLOTQADSA-N	533.666	3.857	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	225425738	VARKBESHXWLODA-FQEVSTJZSA-N	527.618	3.501	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	225450710	GVMMZHNDSZOYNN-XZOQPEGZSA-N	501.693	3.916	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	225481486	QNWXVVPPKQAWLD-CYBMUJFWSA-N	551.290	3.685	0	40	KHAB	
S=C(NC[C@@H]1CCCO1)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCc3ccccc3C2)n1	225908860	AIHZKELGNHBFAK-VWLOTQADSA-N	529.714	3.831	0	40	KHAB	
CCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1	226045750	YHABTIAFCWLPCV-UHFFFAOYSA-N	510.612	3.939	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)[C@H]4CCCN(S(=O)(=O)c5ccc(OC)cc5)C4)cc32)cc1	226083932	CCORFORBXGZXQO-QFIPXVFZSA-N	549.649	3.946	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)CN2CCC3(CC2)CCC(C)(C)N(S(=O)(=O)c2ccccc2)C3)cc1	257309049	TZHZKYMJRGEYSW-UHFFFAOYSA-N	512.676	3.929	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260807187	RAJOIFNHEMJIQT-LJQANCHMSA-N	536.094	3.899	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260823594	YYXKLOHFYQFIRI-QGZVFWFLSA-N	554.507	3.556	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260945918	JGKAWDDMLMXGIZ-PKTZIBPZSA-N	516.708	3.557	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	260985984	BSHWFLUOEOTHCC-MSOLQXFVSA-N	527.609	3.982	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261012130	UNKHYWFITNBZFZ-RDGATRHJSA-N	559.729	3.769	0	40	KHAB	
Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)c1	408546511	SZNRYPMBCIAECT-LJQANCHMSA-N	501.630	3.897	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)C1CCCCC1	408636282	NLHQKBZNLJVLOR-UHFFFAOYSA-N	503.640	3.815	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)O)ccc4C)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408992618	APWPHPDARPJQQW-ZFWDJNJRSA-N	572.595	3.794	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OCC)cc3Br)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409042490	XPMFMUZYLBUZFZ-FPDADZIKSA-N	689.581	3.919	0	40	KHAB	
O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1)Nc1ccc(Br)cc1	409163241	OCIACDUKXUGZOG-GOSISDBHSA-N	566.408	3.865	0	40	KHAB	
CCN1CCN(C(=S)c2cc(I)c(OCC(=O)Nc3ccccc3)c(OC)c2)CC1	409273350	XNITXFFTGNADNL-UHFFFAOYSA-N	539.439	3.630	0	40	KHAB	
CC(C)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc(Br)cc1F	2093127	YQJHENWNYCITAG-WIEQDCTASA-N	505.388	3.542	0	40	KHAB	biogenic
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)O[C@@]1(C(F)(F)F)C(=O)Nc2c1ccc1ccccc21	3378732	KVRJQRWXKWWDDT-XMMPIXPASA-N	534.512	3.736	0	40	KHAB	
CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCN(S(=O)(=O)c5ccc6c7c(cccc57)C(=O)N6CC)CC4)ccc1c23	6143154	RTWATAQLVIPRNO-UHFFFAOYSA-N	604.710	3.648	0	40	KHAB	
Cc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2-c2cccc(Cl)c2)s1	8792060	LXBMEKWVFHXKRK-UHFFFAOYSA-N	500.009	3.741	0	40	KHAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c(OC)c1	13030483	PFCNBUXGVMOSCN-HHHXNRCGSA-N	519.602	3.974	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1OC	13683523	FYUSFEAFXVUALL-KRWDZBQOSA-N	515.459	3.911	0	40	KHAB	
Cc1cc(OC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)ccc1C(C)C	19901368	GSDHJKPICMYLOA-DEOSSOPVSA-N	515.654	3.925	0	40	KHAB	
CCOC(=O)C1=C(CSc2nnc(COc3ccccc3Cl)n2C)NC(=O)N[C@@H]1c1ccco1	24013590	URCLQNNZWPGXHP-LJQANCHMSA-N	503.968	3.604	0	40	KHAB	
Cc1ccc(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1C	32640193	RTQYOGJZJGRJJU-RBUKOAKNSA-N	508.463	3.779	0	40	KHAB	
CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2OC)cc1	32721203	PFBTUCYVSXGCNN-UHFFFAOYSA-N	511.600	3.996	0	40	KHAB	
COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccc(OC)cc4)CC3)cc2)cc1	57316312	WHQMGKZWFKNLFM-UHFFFAOYSA-N	504.612	3.793	0	40	KHAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccccc4)c3)cc2)n1	59852483	LRJGMYILPQVWFK-UHFFFAOYSA-N	537.623	3.947	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(CCc2cccc(C)c2)C(=O)c2snc(C(N)=O)c2N)cc1OC	100309532	IAWMVWSYONOOMZ-RUZDIDTESA-N	565.696	3.635	0	40	KHAB	
CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)OC(=O)C3C(C(=O)OC)=C(C)NC(C)=C3C(=O)OC)ccc21	103007391	CVXBXDHHVDNKIB-QGZVFWFLSA-N	533.581	3.798	0	40	KHAB	
CC[C@@H](c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)n1Cc1ccccc1)N(C)C	103121570	JNLWXNUPEATLCE-OTPAQWSUSA-N	586.784	3.868	0	40	KHAB	
O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccc(OC(F)F)cc4)C[C@@H]3c3ccccc3)[C@H]2C(=O)N1c1ccccc1	103152222	DDNBIKIMHZHHII-QLBJFCOMSA-N	544.518	3.959	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2ccccc2OC)c1	104084885	GNJSZSFYPHBIMW-UHFFFAOYSA-N	532.622	3.571	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(I)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	164828875	ACEXEBSEHVZNFJ-DMVFFGLYSA-N	659.296	3.776	0	40	KHAB	
Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1	216017862	NNBFAZHLGYJUGR-UHFFFAOYSA-N	555.053	3.840	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222406193	WAHSPWMUNUBOBU-RUZDIDTESA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	222514716	WQFYOKVSBITPKI-SFHVURJKSA-N	576.046	3.609	0	40	KHAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)[C@H]4CCCN(S(=O)(=O)c5ccccc5)C4)cc32)cc1	222539156	ZIDBUGWIUHYKRD-QFIPXVFZSA-N	519.623	3.938	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	222926980	WIEGVUOZODGEOC-XMMPIXPASA-N	523.655	3.752	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224013349	RWVAOAJJWLICHX-MHZLTWQESA-N	554.688	3.605	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224146189	JLTRLZQIKGAKDM-MUUNZHRXSA-N	568.715	3.913	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224171430	YPVHKNUBRSZROQ-XMMPIXPASA-N	545.702	3.644	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224304099	MRQBBXAOILDSTJ-SANMLTNESA-N	543.636	3.897	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224598000	OMBBQLUZGQJEND-AREMUKBSSA-N	529.703	3.962	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224640585	NUQNOKJHFAYTLI-GOSISDBHSA-N	512.047	3.967	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(C)c1	224681532	MXRAIJMQALJRDP-FQEVSTJZSA-N	503.640	3.685	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224716301	KMAZIZVDPPSUTR-JOCHJYFZSA-N	554.109	3.703	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	225383102	MWZRAWDGZBXCSO-GOSISDBHSA-N	518.010	3.838	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	225385637	XMRWHGZJNGNKSV-XMMPIXPASA-N	547.718	3.974	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225625491	HNBYTAFHLVRAGS-INIZCTEOSA-N	547.480	3.687	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225727947	AGZVBMJITYROBR-OAQYLSRUSA-N	524.083	3.755	0	40	KHAB	
COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c1	225845201	DYVZTIHGVMSOHZ-NRFANRHFSA-N	523.655	3.701	0	40	KHAB	
O=C(COc1ccc(Br)cc1/C=c1\sc2nc(-c3ccncc3)nn2c1=O)Nc1ccccc1	256055812	VHAMAOJUQKOOTK-MOSHPQCFSA-N	534.395	3.541	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	260759681	FORCKPCYVVJOLA-HSZRJFAPSA-N	517.692	3.746	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	261026388	WQCOKYWBVMOAAN-ROUUACIJSA-N	554.507	3.556	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccc(F)cc2)cc1	408547659	KSPWJJBWZSYBHI-UHFFFAOYSA-N	576.653	3.926	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c2=O)=N1	408870611	WDFRTIRZSAYOEE-RLFCKUQXSA-N	722.554	3.672	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(C)cc4C)cc3)C2)cc1	409150882	FJKWSAGXPNHMLT-JOCHJYFZSA-N	501.583	3.999	0	40	KHAB	
COc1cc([C@@H]2CC(=O)N=C3N=CNN32)c(Br)cc1OCc1ccc(Br)cc1	409387304	PQEAMPDONXPGLQ-HNNXBMFYSA-N	508.170	3.975	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OC(=O)/C=C/c4ccccc4)c(OC)c3)C2=O)o1	409409043	MAYDRUXCBAFUBZ-UFNFAHRUSA-N	502.479	3.787	0	40	KHAB	
Cc1nn(C)c(C)c1CN1CCC2(CCCCNC(=O)c3ccccc3OC[C@H](C(C)C)NC2=O)CC1	643566264	GADORZBKZCBZCT-RUZDIDTESA-N	509.695	3.753	0	40	KHAB	
O=C(CN1CCCCCCOc2ccccc2N(CC(=O)N2CCC(CCO)CC2)c2cncc(c2)C1=O)N1CCC(CCO)CC1	643584544	CZIJBNZYOGAWIT-UHFFFAOYSA-N	649.833	3.857	0	40	KHAB	
CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(I)cc2)cc1OC	645538	NYMPMACQCMPILH-IBGZPJMESA-N	507.328	3.965	0	40	KHAB	
COc1ccc2cc(C)c3nnc(SCC(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)n3c2c1	877272	NNPAFDSLWOCGGJ-UHFFFAOYSA-N	511.629	3.715	0	40	KHAB	
COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O	918684	TXFRNPKMAWAQRR-UHFFFAOYSA-N	522.579	3.723	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	3667579	VAGATPPQJOLDHM-VLOXRPPESA-N	573.465	3.587	0	40	KHAB	
C[C@H](NC(=O)[C@@H](C)OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1	4633475	CNTIWQCMQAQOPR-ZWKOTPCHSA-N	510.568	3.681	0	40	KHAB	
CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCc1ccc(OC)c(OC)c1	6193399	BPFJISOYVHNTTD-UHFFFAOYSA-N	540.686	3.535	0	40	KHAB	
O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc2c(c1)OCCO2	8897796	KBLVOMDXDYTUKM-UHFFFAOYSA-N	508.625	3.609	0	40	KHAB	
O=C(CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NC[C@H]2CCCO2)CC1)NC1CCCC1	9473436	ORSHLPWMNZCGTJ-QETWGEEDSA-N	526.703	3.649	0	40	KHAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(OC)c(C)c3)cs2)cc1	11617198	ZIBMXUSGAWZFND-UHFFFAOYSA-N	519.645	3.663	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cc(OC)ccc1OC)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13023953	SBMDPKHWPQASJS-RXFWQSSRSA-N	523.634	3.502	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1ccc(OCC)c(OC)c1	13029583	YRZXEONVWBXCGW-NDEPHWFRSA-N	537.661	3.894	0	40	KHAB	
Cc1ccc(/C=C/C(=O)OCC(=O)Nc2cc3[nH]c(=O)[nH]c3cc2Br)c(Br)c1	13038224	WZCMFDFUMGCCEG-SNAWJCMRSA-N	509.154	3.885	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	13766130	IFHZAQFFGKULHX-OXRZLYTFSA-N	503.805	3.824	0	40	KHAB	
O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(-c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)cc1	29748065	MQWZJBUEZQUHHO-UHFFFAOYSA-N	558.550	3.823	0	40	KHAB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N=2	35084790	GAEFUEBPWLOOJX-DLBLZJNESA-N	507.011	3.852	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccccc4OC)cc3)CC2)cc1	57316302	XMBPIYHPQIBQRQ-UHFFFAOYSA-N	504.612	3.793	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl	60018330	YOAVKQYXFBXOGS-UHFFFAOYSA-N	544.014	3.984	0	40	KHAB	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	95544286	JXLYSJRDGCGARV-NUBFIHFXSA-N	810.989	3.991	0	40	KHAB	in-vitro
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)C2)cc1	100090418	PNTUXQOQSYNYFT-FQEVSTJZSA-N	543.667	3.844	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	100189819	DCWSDMVIRJWMSC-GTWFGUSFSA-N	536.650	3.994	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCc1ccccc1)c1cc(OC)c(OC)c(OC)c1	100308142	GCDXZYULVZHNLC-RUZDIDTESA-N	605.673	3.563	0	40	KHAB	
C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccc3c(c2)OCO3)cc1	100380503	NKBIRLKUYQTJMZ-OAQYLSRUSA-N	585.704	3.808	0	40	KHAB	
O=C1C[C@@H](N(O)[C@@H]2CC(=O)N(c3c(Cl)cccc3Cl)C2=O)C(=O)N1c1c(Cl)cccc1Cl	101109349	RNONDYCTDTWIKU-ZIAGYGMSSA-N	517.152	3.955	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	103863714	CHLGFVKPDAMAGN-ZYSRDMNZSA-N	554.624	3.870	0	40	KHAB	
O=C(CN1C(=O)S/C(=C\c2cc(I)cc(I)c2O)C1=O)N1CCCCC1	106769626	CDJSIGPGTSPDJL-QPEQYQDCSA-N	598.200	3.650	0	40	KHAB	
O=C(NCCCCNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	150374805	ANCOYCDNJXWMLV-MEKGRNQZSA-N	642.712	3.814	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222993270	FXUSNKFCVLMEBB-HHHXNRCGSA-N	537.682	3.893	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223261050	JEGAXFDVEILCPA-IBGZPJMESA-N	612.317	3.917	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223696177	AQIDEQMCAFPUGT-QFIPXVFZSA-N	599.535	3.822	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223719942	POJKLRCZESHIFP-SFHVURJKSA-N	502.036	3.667	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223971627	QRYFRSYICJTIRN-LJQANCHMSA-N	568.534	3.947	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223971814	OAWAHOMNVDSIJQ-IBGZPJMESA-N	568.534	3.947	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224065103	VCXMRHRNFCHHLE-MRXNPFEDSA-N	531.572	3.943	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224101865	WEHYUBSNWPBYAP-NDEPHWFRSA-N	568.715	3.913	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1	224266659	LWZONKTXSMWCGU-NRFANRHFSA-N	537.126	3.759	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224450980	KZTLISZLUKGMPW-OAQYLSRUSA-N	530.474	3.712	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224560252	DFPAGYOZMZGMAG-DEOSSOPVSA-N	536.094	3.835	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	224619977	CQPXVKFCLGKTAB-XMMPIXPASA-N	501.693	3.836	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224750545	FWLMAWMVWHFWEC-MRXNPFEDSA-N	572.472	3.969	0	40	KHAB	
Cc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1	224842380	RGURTGDGWBBGEY-AREMUKBSSA-N	547.677	3.694	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc3)ccc21	225079438	GLSHLRVRBDOQKC-UHFFFAOYSA-N	527.624	3.934	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225206061	KZWYEEUWXDWTNQ-NRFANRHFSA-N	524.083	3.757	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	225419519	FLGPTGUIJZDGMM-FQEVSTJZSA-N	557.644	3.510	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2c(OC)cccc2OC)cc1Cl	226052255	QNPLRTDXIXKTEG-UHFFFAOYSA-N	533.046	3.916	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	261003373	SAJINTGCZFCWCC-PKTZIBPZSA-N	516.708	3.557	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(I)c1OCc1ccc(Cl)cc1	408594544	TZJYQENSPJRXNU-LZYBPNLTSA-N	556.740	3.900	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc(C(=O)OC)c1	408611010	PNCOJERICXWMQR-UHFFFAOYSA-N	530.986	3.743	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCCN2CCOCC2)cc1	408630956	YLAADWAZMKJVOI-UHFFFAOYSA-N	507.656	3.843	0	40	KHAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1	408713705	OPJRWXKRMHVPAD-QGZVFWFLSA-N	529.556	3.603	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3I)c(=O)n2[C@H]1c1ccccc1OCC	408738014	HWMLDTULTSHPBB-MFUBYVTQSA-N	634.492	3.819	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408913851	UNJNBBNVVNVCHB-KZFLWGQDSA-N	547.427	3.561	0	40	KHAB	
CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	409048893	PITYRLTWRXWUEB-ZMIGGIFCSA-N	506.624	3.984	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC	409088433	LVSSONAUMOSMHY-NLZIUFDSSA-N	600.535	3.892	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2=O)=N1	409170643	WTOCNIMEFKRVDC-DTDQMKFYSA-N	635.721	3.827	0	40	KHAB	
CC(=O)N1CCC[C@H]1c1cccc(CCC(=O)NCCN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)n1	643589209	QTCQLZZFQIXEHW-PMERELPUSA-N	589.781	3.818	0	40	KHAB	
CC(=O)N1CCC[C@@H]1c1cccc(CCC(=O)NCCN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)n1	643589210	QTCQLZZFQIXEHW-SSEXGKCCSA-N	589.781	3.818	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1	1803656	GCQZNKYKAZKUBW-LWUPDDLQSA-N	546.576	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)c(OC)c1	2176909	YCPTWMQUIQCQCS-ZDGAQAAHSA-N	522.623	3.523	0	40	KHAB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	4098792	WKPWGQKGSOKKOO-RSFHAFMBSA-N	692.206	3.534	0	40	KHAB	biogenic,in-man
Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@@H](CC(C)C)C(=O)NC[C@H]2CCCO2)cc1	8666994	YOCBPTWURWMJAK-RPWUZVMVSA-N	508.598	3.531	0	40	KHAB	
COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(C)c(Cl)c4)nn23)cc1	9578597	NJHPILZCVUJOCQ-UHFFFAOYSA-N	511.007	3.798	0	40	KHAB	
CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)scc12	11757950	AOPNTEFBAAHYEH-UHFFFAOYSA-N	561.041	3.780	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)o1	12702841	XYNWLDPOOZKOGI-VWLOTQADSA-N	500.559	3.780	0	40	KHAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	13712313	DAKWLJXCDZMQGQ-OAQYLSRUSA-N	514.069	3.698	0	40	KHAB	
C[C@H]1CCc2c(sc(NC(=O)CCC(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)c2C(N)=O)C1	20572198	ZDXXTBZZJIOBOS-RYUDHWBXSA-N	502.662	3.614	0	40	KHAB	
CCCn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(SCC(=O)Nc3ccc(C)cc3C)nnc12	33256589	WTUQEPQCQNAWKN-UHFFFAOYSA-N	506.632	3.940	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O	33936985	ZXRXBVVVRCPQFP-RSXGOPAZSA-N	518.618	3.864	0	40	KHAB	
CC1(C)C[C@@H](N=C[C@]23CC[C@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]23O)CCO1	70692405	NRDPILNQZQLTHU-MEFJCSAFSA-N	515.691	3.728	0	40	KHAB	biogenic
CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(NC4=NS(=O)(=O)c5ccccc54)cc3)CC2)cc1	97982578	ORBRXPBSYPPUDY-FQEVSTJZSA-N	566.705	3.908	0	40	KHAB	
COc1cccc(OCc2nnc(SCC(=O)Nc3nc(CC(=O)Nc4ccccc4)cs3)n2C)c1	100264919	ATCKKUKALUPGET-UHFFFAOYSA-N	524.628	3.771	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	100304241	XQJDCKIZFYCDFX-RISWYLRJSA-N	552.649	3.613	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](c2ccco2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1	100330673	LMCNXPQQLUFDMF-HSZRJFAPSA-N	533.610	3.747	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1cccc(OC)c1OC	100337075	PQBYYYOAOIICSS-MNNSJKJDSA-N	573.650	3.522	0	40	KHAB	
COC(=O)[C@@H]1[C@@]2(C)N=c3s/c(=C\c4ccc(-c5cccc(Cl)c5)o4)c(=O)n3[C@@H]3c4ccccc4O[C@@]312	100861461	WQZCEPIOPJANHK-JVYDYLRVSA-N	518.978	3.567	0	40	KHAB	
CC1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3c(Cl)cc(Br)cc3Cl)CC1)C2=O	100889465	HPGPYLWYMSSVCG-UHFFFAOYSA-N	568.321	3.520	0	40	KHAB	
COc1ccc(C(OC[C@@H]2C[C@@H](O)[C@H](n3cc(C)c(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1	101151074	CSUOBLOAHYWPHA-YIKNKFAXSA-N	544.604	3.519	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	103750699	GTQOATGCJKQDKT-GTENMVSRSA-N	519.442	3.631	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	105563900	MHJMVWCJEMAKJG-ZSJKCPIUSA-N	552.649	3.611	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccc2c(c1)OCO2	112249559	HGVWOFJLHKCHGX-UHFFFAOYSA-N	552.030	3.664	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	139976550	WAPGPEDUQXVOSW-UHFFFAOYSA-N	567.064	3.855	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222477131	NNHNBLUGUABSOU-QFIPXVFZSA-N	524.083	3.755	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O	222529838	KAIJDQYHZPSIKN-RUZDIDTESA-N	501.558	3.588	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222650083	RSDADXHNQHTEFT-INIZCTEOSA-N	500.448	3.540	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223014387	NSEUTBVSMYKNPE-YESZJQIVSA-N	508.446	3.967	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223294748	NFYMKXJSMVGYMR-VWLOTQADSA-N	558.100	3.891	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223903517	BPZGMGSJAPEZGP-MRXNPFEDSA-N	589.350	3.921	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	224016807	AKZFRBGTCSULSH-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)c1cccc(Cl)c1Cl	224458653	CDTORTWHRYVZGO-UHFFFAOYSA-N	642.583	3.789	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NCC(C)C)cc1	224470572	KJUBQVYOLPXUHR-QHCPKHFHSA-N	595.718	3.851	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224538254	PPDRWUXVHUCYNL-FQEVSTJZSA-N	530.474	3.712	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	224942009	IMTKQMNDYAVGKI-NRFANRHFSA-N	529.703	3.890	0	40	KHAB	
CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC2(CC1)CO[C@@H]([C@@]1(C)CC[C@H](O)C(C)(C)O1)C2	257333355	YBFZJBMOBISTJI-XZWCOCNFSA-N	514.729	3.739	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260893734	MJRVRKQJGGUXSK-HXUWFJFHSA-N	521.655	3.570	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260969712	MIZJCMGDFMSKEA-MOPGFXCFSA-N	524.083	3.837	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260988878	CIWOMSFTUDQCQH-GOSISDBHSA-N	568.534	3.864	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccccc1	408548713	TUXRIEMYMHARII-UHFFFAOYSA-N	556.588	3.758	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)sc2c1CCN(C)C2	408608496	NIKBWPDIPMQKIV-UHFFFAOYSA-N	573.693	3.682	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)O)cc1OC	408632534	JLVDSVVZTNLIRH-UKWGHVSLSA-N	516.528	3.922	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)cc1Br	408690258	UOJFBDCODBDMQH-ILQNBUCISA-N	551.437	3.966	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408841068	HLKSSHXWVZCZHO-MFUBYVTQSA-N	543.041	3.868	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(I)c1O	408867178	JGGMIEWNOYIITE-NVNXTCNLSA-N	528.299	3.820	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c2=O)=N1	408872382	MFUDQUSPAVAHRS-FUFNRSNVSA-N	594.686	3.920	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c2=O)=N1	408882977	SBSHAQUCMJPFTL-SUAMDDGLSA-N	580.659	3.530	0	40	KHAB	
CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC(=O)OCC)c(OC)c3)c(=O)n21	409017481	RRUKLGXCWKIHJB-NTWBUQQASA-N	640.711	3.766	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3OC)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409091690	RLUCOJVWHNXQKW-WVWKGNOCSA-N	603.491	3.595	0	40	KHAB	
CCN1C(=O)S/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C1=O	409102486	AIGOYBVXEAWVFW-ONNFQVAWSA-N	512.119	3.573	0	40	KHAB	
CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2CC)cc1	409160746	ZGFFSWYGCVILIO-GOSISDBHSA-N	511.648	3.992	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	409163119	MBHCRABEFLKRMZ-NMJFULAISA-N	683.783	3.581	0	40	KHAB	
CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc4c(c3)n(C)c(=O)n4C)C2=O)ccc1Cl	409171234	YXYYUFHRNKQRTB-RGVLZGJSSA-N	543.001	3.772	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c2=O)=N1	409175132	QJGUVUUXLLPFCU-OXDPQRGISA-N	728.662	3.986	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C	409177664	HRWIQYLOWGPKAY-UHFFFAOYSA-N	578.112	3.812	0	40	KHAB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(C)cc2C)ccc1OC(C)=O	409376924	BXSNVJBCTWHCDN-VSGBNLITSA-N	637.594	3.646	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(C)c(C)c2)c1	409382504	NTYVDQSLKCWXBO-ZEQRLZLVSA-N	521.522	3.795	0	40	KHAB	
COC(=O)C[C@H](c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O)c1cc2ccc(OC)cc2n(C)c1=O	524730323	FKARXGQKWULLGA-WENCNXQZSA-N	574.586	3.885	0	40	KHAB	biogenic
CC(=O)N1CCCN(Cc2cccnc2)CCN(C(=O)CCn2ccc(C(F)(F)F)n2)Cc2ccccc21	643564685	AKJPMQKVRZUZBV-UHFFFAOYSA-N	528.579	3.975	0	40	KHAB	
O=C(c1ncccn1)N1CCCCC2(COc3cccnc3)CCN(CC2)C(=O)c2ccccc2OCC1	643580330	CCULNLGDSRBRPH-UHFFFAOYSA-N	515.614	3.878	0	40	KHAB	
COc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)C3CN(C(C)=O)C3)Cc3cccc(C)c32)cc1	2037912799	JATPLTPYVBOCLD-UHFFFAOYSA-N	534.701	3.500	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1	886105	VHNSKHWLWNCBTB-VWLOTQADSA-N	518.574	3.672	0	40	KHAB	
CCOc1ccc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	933683	YWRCNTORMWCFRZ-QHCPKHFHSA-N	522.689	3.630	0	40	KHAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5ccc(Cl)cc5)o4)[C@H]3SC2)s1	2797794	PXBRERZIXUHIGW-LAUBAEHRSA-N	579.081	3.816	0	40	KHAB	
CC(=O)Nc1nc(Cl)c2ncn([C@@H]3O[C@@H](COC(=O)c4ccccc4)C[C@@H]3OC(=O)c3ccccc3)c2n1	4945848	ARIPZPPNSHITFE-SELNLUPBSA-N	535.944	3.808	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	6227308	GZHVNCQXZHEMQH-LMVGNEGFSA-N	544.629	3.977	0	40	KHAB	
CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccc(F)cc1	6501063	NUHOVWIBEQZGBB-QFIPXVFZSA-N	524.597	3.757	0	40	KHAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	13714833	PJVMYHGBETUYEQ-HXUWFJFHSA-N	502.058	3.554	0	40	KHAB	
COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)cc1OC	16043733	NNLFNYZMOAQVNR-UHFFFAOYSA-N	526.973	3.890	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)ccc1Cl	19856002	RUYMBSLRSNHHIC-UHFFFAOYSA-N	518.975	3.978	0	40	KHAB	
CCOc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)cc1	22306988	VLTSVHLCAIEPCA-LJQANCHMSA-N	516.641	3.562	0	40	KHAB	
O=C(Nc1nc2ccccc2s1)[C@H]1CC(=O)N(CCCN2C[C@@H](C(=O)Nc3nc4ccccc4s3)CC2=O)C1	29747796	FIDMVYDKLJJGHC-IRXDYDNUSA-N	562.677	3.570	0	40	KHAB	
Cc1ccc(CNC(=O)CSc2nnc3n(CC(C)C)c(=O)c4ccc(C(=O)NC(C)C)cc4n23)cc1	33256686	GGHJXXHPMKAOEX-UHFFFAOYSA-N	520.659	3.555	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)Cc2cccc(C)c2)cc1	59837806	FCULIIXLLOMBNH-UHFFFAOYSA-N	569.749	3.985	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cccc(C(F)(F)F)c1	59886913	JSHVBNYCLZNGIP-UHFFFAOYSA-N	527.546	3.911	0	40	KHAB	
O=C(O)C[C@H](NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C1=O)C(=O)O	70707119	FNXNDWCDMQMYDX-RZPFDVGOSA-N	586.988	3.962	0	40	KHAB	biogenic
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)cc1OC	100276796	YQNMBOZUCSYWTD-CUBQBAPOSA-N	580.661	3.694	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc(C(F)(F)F)c1	100294081	ZOYDMBGXTDSPSO-YGGYOQNZSA-N	567.586	3.602	0	40	KHAB	
O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)NCCCN1CCN(c2ccccc2F)CC1	101027673	ZLBFIWSUXFJLPW-UHFFFAOYSA-N	581.696	3.687	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1ccccc1)Nc1ccccc1	101148792	SHFMNAWLQKWCPP-ZNYUTQCVSA-N	517.632	3.548	0	40	KHAB	
O=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc(N3CCCC3=O)cc2)c1=O)NCc1cccs1	101274655	DWTJBMGLYWGIOA-UHFFFAOYSA-N	530.650	3.887	0	40	KHAB	
CCOC(=O)[C@H]1C(c2c(Cl)cccc2Cl)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	101460218	FBLINOOMQTVGHP-HJUPKNEGSA-N	542.256	3.541	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSC2=N/C(=C/c3cnn(C)c3)C(=O)N2CCCOC)sc2c1CC[C@@H](C)C2	101610484	LLLDKHBHWSDSPR-PUMYGXPMSA-N	559.714	3.731	0	40	KHAB	
COc1ccc(Cl)cc1N1C(=O)/C(=C/c2sccc2C)N=C1SCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	103129915	JDWRHTZPAXDVMT-FEEIMYBTSA-N	554.115	3.841	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1O	150418091	DNISARRUYKAXRB-OOOSNSGVSA-N	676.796	3.826	0	40	KHAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(=O)(=O)c2ccccc2)c1	216368690	OVVASGWDHLEKNV-UHFFFAOYSA-N	552.634	3.725	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222573838	HBIDBFBWJZCKBW-NRFANRHFSA-N	524.083	3.755	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)cc2)cc1	222877500	FEPWSCAMCBLUCC-UHFFFAOYSA-N	515.657	3.926	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223748155	HQVTYZMSODGBKO-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223859984	DDXYVKKHFUUDJE-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223870717	HNLCLKDKMGRRJZ-OAQYLSRUSA-N	569.655	3.736	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223877944	PXKYMILTMSVOPY-KRWDZBQOSA-N	510.031	3.721	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223891350	ULPOQMYMVUEJDG-QGZVFWFLSA-N	514.475	3.930	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224025459	DKVYDZIOCJHTPC-SFHVURJKSA-N	555.619	3.956	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224185962	ZUDPXDFPNRPYPD-IBGZPJMESA-N	538.508	3.713	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	224256943	XBRZJPDMMKBESM-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	224521817	GBGXCQWTNILFGZ-AREMUKBSSA-N	583.707	3.851	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224538205	RRYGKKHGPPVMGL-JOCHJYFZSA-N	512.047	3.825	0	40	KHAB	
COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)ccc1NS(C)(=O)=O	225421124	FHNWBJAXWPSZRE-RPBOFIJWSA-N	534.667	3.884	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	225457007	WFOICIROCKRAQW-OAQYLSRUSA-N	511.619	3.963	0	40	KHAB	
CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21	229916245	YMYVQTOIKWHCPT-MUCKBHKGSA-N	510.587	3.655	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1cccnc1)c1ccccc1)Cc1ccccc1	260726405	YKNIDDPFZXDXKF-PMERELPUSA-N	556.688	3.930	0	40	KHAB	
C[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccc2c(c1)OCCO2	260830781	HRVVEYWHJPASOC-VOIUYBSRSA-N	514.987	3.945	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCCN(c1ccccc1F)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C	260929614	WLWUQUXJBHQROZ-OAQYLSRUSA-N	505.656	3.870	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	261002449	RXZVNEHDGBTYRP-HXOBKFHXSA-N	542.073	3.976	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408684605	PFRFTZKQMWEBFY-FZDFQQAASA-N	552.583	3.627	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccccc2Cl)cc1OC	409003875	LRYIKXUTJWZXEQ-UHFFFAOYSA-N	503.020	3.907	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC	409039054	WBDWPDAWFPEVFJ-GMPUOFRTSA-N	585.078	3.792	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409082030	QVYSZSGWHCOFSY-XOBACGFXSA-N	587.492	3.977	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(I)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409108789	YCKOXIGGHLHMOR-AQIZGWBQSA-N	647.535	3.734	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC	409151776	HKYGXPKTXBQRAL-YBFXNURJSA-N	626.425	3.925	0	40	KHAB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2cccc(Br)c2)ccc1OC(C)=O	409383330	WERDIXYUVIQLQE-CLJLJLNGSA-N	688.436	3.791	0	40	KHAB	
OCCN(Cc1cccc(CN2CCOCC2)c1)C[C@H](O)CN1c2ccccc2Sc2ccccc21	585271041	DFOQGTQZKYNVLK-VWLOTQADSA-N	505.684	3.977	0	40	KHAB	
CCn1nc(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCN(C(C)C)C3=O)C2)c2ccccc2c1=O	643556279	IMSMXPLEEZWLQM-HKBQPEDESA-N	546.668	3.670	0	40	KHAB	
CC(C)CN1CCCN(C(=O)[C@H]2CCN(C)C2)Cc2cc(F)ccc2N(C(=O)c2cccnc2)CCC1	643589285	SPPKHYDFWSDVRY-DEOSSOPVSA-N	509.670	3.900	0	40	KHAB	
CC(=O)N(c1ccc(N(C(C)=O)S(=O)(=O)c2ccccc2)c(Cl)c1)S(=O)(=O)c1ccccc1	879714	BVSAYSMDXZMQDP-UHFFFAOYSA-N	506.989	3.824	0	40	KHAB	
CC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)n2)cc1	2656938	QBBXNJVTAHPPAB-UHFFFAOYSA-N	521.020	3.695	0	40	KHAB	
CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(CC)C3)cc1	3007030	COPJSTQKVMYNNV-UHFFFAOYSA-N	507.678	3.976	0	40	KHAB	
Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4nc5ccccc5s4)CC3)c(=O)[nH]c12	6443759	XTDHYFVTQFAXTR-CPJSRVTESA-N	542.669	3.523	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCc1ccccc1)c1ccc(C)o1	6631429	IXZCWHBELBCDAV-QHCPKHFHSA-N	533.610	3.829	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)cc1	7060532	QQGLOGCGBVIBIP-JOMNFKBKSA-N	632.693	3.613	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCC(C)C)c1ccc(F)cc1	12473113	QYKQXWSAKIKWPS-QFIPXVFZSA-N	527.622	3.831	0	40	KHAB	
COC(=O)[C@H](CC(C)C)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)c(OC)c1	12895941	MOTOGXKKJSCKMT-CPJSRVTESA-N	500.592	3.966	0	40	KHAB	biogenic
COC(=O)c1sc(N(C(=O)NC2CCCCC2)C(=O)NC2CCCCC2)c(C(=O)OC)c1C(=O)OC	12950887	LLSKADZQPLHYMC-UHFFFAOYSA-N	523.608	3.999	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1cc(OC)ccc1OC)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13023954	SBMDPKHWPQASJS-IBVKSMDESA-N	523.634	3.502	0	40	KHAB	
CC(C)c1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)cc1	19856431	RYPZCAZCZCJHEI-UHFFFAOYSA-N	507.678	3.779	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCN(C3CCCCC3)CC2)cc1	19941318	QYPSLFJDMJSJEG-MUUNZHRXSA-N	527.673	3.920	0	40	KHAB	
COc1ccc([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1OC	20007442	FXPKHWXGGFYECR-KNQAVFIVSA-N	512.628	3.788	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(OC)c(OC)c3)cc2)cc1	20020351	XRQVRMMKAHDBSL-KRWDZBQOSA-N	500.573	3.769	0	40	KHAB	
CCN(CC(=O)NCc1cccs1)C(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1	32999682	MNMPVWBRSLAJBT-UHFFFAOYSA-N	518.488	3.621	0	40	KHAB	
CCOC(=O)c1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Cl)s2)c(N)n1	45925044	JVMMTFRVHRSTLC-UHFFFAOYSA-N	513.022	3.514	0	40	KHAB	
CCCCn1c(SCC(=O)Nn2c(C)nc3sc(C)cc3c2=O)nnc1-c1cc(C)nc2c1c(C)nn2C	98046242	QSYQWIZORCTGKQ-UHFFFAOYSA-N	551.702	3.894	0	40	KHAB	
COc1cc(OC)c(C(=O)Nc2ccc3c(c2)oc2ccc(S(=O)(=O)N4CCOCC4)cc23)cc1OC	100224526	MNFCYWPBUXTHQO-UHFFFAOYSA-N	526.567	3.885	0	40	KHAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCc1ccccc1)c1cc(OC)c(OC)c(OC)c1	100308136	GCDXZYULVZHNLC-VWLOTQADSA-N	605.673	3.563	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cccc54)[C@H]3C2=O)c1	104172196	ZBBALFQLJJDNOW-RPQPUBLWSA-N	506.562	3.653	0	40	KHAB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](OC(C)=O)C[C@@]5(O)[C@@H]4CC[C@@H]3C2)O[C@H](C)[C@@H]1O	118915400	JLPDBLFIVFSOCC-LOYZJOPKSA-N	576.727	3.681	0	40	KHAB	
CCOC(=O)C1=CC2[C@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@@H]3C1[C@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@H]21	150386170	CNHKOPBFZVYGQI-GSXMQJLBSA-N	722.273	3.556	0	40	KHAB	
COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)cc2)c1	222736551	RJEMFRNOOPDGSU-GDLZYMKVSA-N	587.654	3.985	0	40	KHAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)cc(OC)c1OC	222778496	FGYUVSISVCBNJN-UHFFFAOYSA-N	540.638	3.810	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223085987	MTDMGQYPCPWEHO-LJQANCHMSA-N	500.448	3.621	0	40	KHAB	
CC(C)OCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223440288	METDITURVSRFMT-JGCGQSQUSA-N	641.762	3.927	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223451908	AKWFQHDEOCLOMM-QHCPKHFHSA-N	595.718	3.995	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223554367	OICQPNZEHREQEL-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223660882	QWAQYHHFIHSROC-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223689755	HKFDTTCAZYOLRQ-NRFANRHFSA-N	508.084	3.871	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2ccc(C)cc2)cc1OC	223718116	CFMMAHUMIPJTGG-UHFFFAOYSA-N	502.564	3.542	0	40	KHAB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1)c1ccc(S(C)(=O)=O)cc1	223858983	KZJYFPBTNNIUGO-OAHLLOKOSA-N	533.499	3.816	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	223968930	BJNQUNVVZONYLR-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224163735	PJKGAMPGFXQZDG-AREMUKBSSA-N	565.692	3.905	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224218358	ZHKMZLYKJOEFJF-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccc(C)cc2)cc1	224369744	OYIIHIFGUGNDMW-UHFFFAOYSA-N	601.747	3.569	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224501581	FGSMEJMUVPBYFL-FQEVSTJZSA-N	536.428	3.981	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224811336	OKZCCOYZJYOFCQ-YSZBQJHXSA-N	500.039	3.847	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)c2ccccc2)cc1	225582670	DBRWNARORXJGHA-NRFANRHFSA-N	541.645	3.972	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	225716032	BWYQTOHQWVQTOH-IBGZPJMESA-N	538.508	3.713	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1C	226065626	RKRJAUFBLAOTBH-UHFFFAOYSA-N	505.040	3.834	0	40	KHAB	
Cc1cc(N2C(=O)CS[C@@]23C(=O)N(CN2CCN([N+](=O)[O-])[C@H](NCc4ccccc4)C2)c2ccccc23)ccc1Cl	230106825	UNYDDUCQXKYUGF-WNJJXGMVSA-N	593.109	3.811	0	40	KHAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)C1	260749380	VCSVQMOMKIAAMB-FQEVSTJZSA-N	534.078	3.943	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260769594	HQMXNWCJKVGQSD-LJQANCHMSA-N	536.094	3.981	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc4c(c3)sc(=O)n4C)Oc3cc(C)ccc32)cc1	260899673	PJLVSPHLODVBIG-JOCHJYFZSA-N	525.608	3.512	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261046967	LIJQYALOEDBRLU-CUNXSJBXSA-N	597.709	3.918	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)sc2c1CCN(C)C2	408614692	GLNIBLBGNKWCHB-UHFFFAOYSA-N	527.668	3.973	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	408616569	HAYJMDAHLGISGL-UHFFFAOYSA-N	558.609	3.650	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)S(=O)(=O)c1ccc(C)cc1	408617774	JOFGBUYHMBDSLW-UHFFFAOYSA-N	540.594	3.801	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OCC	409383342	UNUXEIVPLPSXFH-PDGQHHTCSA-N	510.996	3.729	0	40	KHAB	
COc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)cc1OCCCN1CCCCCC1=O	585280276	LROXBMRKLBJNCG-JGCGQSQUSA-N	567.727	3.649	0	40	KHAB	
CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cn3c(C)nc4ccccc43)CCO2)C1=O	643556677	NCZOYBVPNCQRMQ-GDLZYMKVSA-N	504.631	3.596	0	40	KHAB	
CC(C)CCN1CCOCCOc2ccc(C(=O)NCCCN3CCOCC3)cc2Cc2cccc(c2)C1	643579999	IFJSTSHQWCSGKE-UHFFFAOYSA-N	523.718	3.987	0	40	KHAB	
COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	919503	AJYPUMOGUHKFBW-UHFFFAOYSA-N	538.553	3.616	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)sc(Cc2ccc3c(c2)OCO3)c1C	2656755	SOBGHMVMDFIWOV-MUUNZHRXSA-N	549.605	3.958	0	40	KHAB	
COc1cc([C@H](O)[C@@H]2C(=O)OC[C@H]2C2(c3ccc4c(c3)OCO4)SCCCS2)cc(OC)c1OC	5395983	SCWJXLRIZVMXHM-HVETUWLQSA-N	520.625	3.987	0	40	KHAB	
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)C2=O)c1	8451826	NNJKCTJKXINAAP-OEAKJJBVSA-N	502.502	3.683	0	40	KHAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1nc2ccccc2n1C	8690021	JXDNSOUMZHEDLG-HLADLETHSA-N	565.678	3.734	0	40	KHAB	
O=C(CCCn1c(=O)c2ccccc2n(Cc2ccccc2Cl)c1=O)NCc1ccc2c(c1)OCO2	9616352	XUDMKQZMAAICPP-UHFFFAOYSA-N	505.958	3.690	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCc3ccc(C(F)(F)F)cc3)o2)cc1	10386024	XHXNYRDOBFWYHH-UHFFFAOYSA-N	500.524	3.561	0	40	KHAB	
COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1OC	12538170	RBRRPHUOSWOGOB-UHFFFAOYSA-N	501.432	3.770	0	40	KHAB	
CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)c1	12716601	HVCZKVCNXXRKIW-NDEPHWFRSA-N	527.629	3.899	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(-n4ccnc4)cc3)cc2)cc1OC	20459162	LBUXWYGFQIKSGB-UHFFFAOYSA-N	506.584	3.645	0	40	KHAB	
CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(c2cccc(Cl)c2)CC1	35843150	CRAKYEFRECZKOI-UHFFFAOYSA-N	500.983	3.776	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1	59882709	UDFLKVIDUTWVOB-UHFFFAOYSA-N	531.656	3.826	0	40	KHAB	
CC(C)NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nn(Cc4c(F)cccc4Cl)c(=O)n3c2c1	64587988	VFVKXAWKXCWNQT-UHFFFAOYSA-N	519.964	3.838	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)S(=O)(=O)c1ccc(SC)cc1	100081115	OPWPNPHZAQLFPK-UHFFFAOYSA-N	603.788	3.844	0	40	KHAB	
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=Cc4ccccc4N2[C@H]3C(=O)Nc2cc(OC)ccc2OC)cc1	101287547	GFCYUXJVNBONPL-PGXSJUQOSA-N	525.561	3.741	0	40	KHAB	
COC(=O)[C@H](CC(C)C)N(Cc1nc(N)nc(Nc2ccccc2C)n1)Cc1nc(N)nc(Nc2ccccc2C)n1	102906122	CDFIPJIEPTXYGF-QFIPXVFZSA-N	571.690	3.915	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)sc(C(C)=O)c1C	103105053	GPQZXFXXVLSASZ-UHFFFAOYSA-N	550.655	3.796	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc2Cl)cc1	140340847	RHPJPWFNFOTLCT-UHFFFAOYSA-N	548.086	3.904	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(I)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	164828759	ACEXEBSEHVZNFJ-RPXHZFJKSA-N	659.296	3.776	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)c1OCc1ccccc1	214283616	WRAXTAHRWAQQNS-DEDYPNTBSA-N	547.427	3.932	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	222467296	YVJGQHDYDDANFG-HXUWFJFHSA-N	605.498	3.958	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1C	222590254	DXORMKYXALCYDK-RNAHPLFWSA-N	591.730	3.948	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223323856	XFDQQXPJDVWYSE-NRFANRHFSA-N	572.511	3.864	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223426812	BVVRBTUULVXVMB-QHCPKHFHSA-N	505.656	3.876	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224347187	XTUIDQIBFARDJP-QHCPKHFHSA-N	524.083	3.838	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)Oc3ccccc32)cc1	224433367	BQNYETLPDAZKRO-QFIPXVFZSA-N	506.502	3.987	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224443821	JYGRPBYNVDGHQZ-AREMUKBSSA-N	597.709	3.918	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224641998	DTSAZQZZXUDLKP-DEOSSOPVSA-N	501.693	3.957	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)c2ccccc2OC)cc1	224658648	AUKVSGHGKMOVFP-NRFANRHFSA-N	571.671	3.980	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	224875721	WRFMZXIWEIAKRT-NRFANRHFSA-N	505.656	3.932	0	40	KHAB	
O=C(NCCc1ccccc1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	225532865	OFZIHZOROPNDEC-NRFANRHFSA-N	509.603	3.838	0	40	KHAB	
C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	225863185	AUBOZTQSONPHFC-JOCHJYFZSA-N	507.656	3.784	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1Cl	226083208	NMMUWWFHFIXZCI-UHFFFAOYSA-N	592.139	3.971	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260772586	HHKZNEIATZNECA-OAQYLSRUSA-N	515.676	3.636	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC)S(=O)(=O)c1ccc(C)cc1	260855949	GXWYLKYZHAMOLK-HSZRJFAPSA-N	537.682	3.795	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	260928626	JVQPAJVKZXGQCM-YJYMSZOUSA-N	507.461	3.819	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC	261015054	UIDKLICDMPRHMU-GOSISDBHSA-N	596.544	3.708	0	40	KHAB	
O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCN(C/C=C/c2ccccc2)CC1	408588084	CAQHQGFOLBNDEO-KPKJPENVSA-N	517.695	3.998	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC	408827752	MEFXGVPQKOVJGO-ARLGEPFESA-N	706.555	3.752	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1	408864720	ZIFHJWMHWYOQME-VOSMRYOYSA-N	604.548	3.712	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C\c3cccc(OC)c3OCC)c2=O)=N1	408923497	FKSKPVCMAIVXOS-PBMMVTTKSA-N	536.650	3.994	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC(C)C	409012179	HWTOJGNPOQOEDZ-KMBIYUNPSA-N	531.634	3.693	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409030975	FZKQXYKZQHTKLS-GGARDQMFSA-N	645.130	3.808	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1	409133238	NDDFXEIZPQJUCP-UDWIEESQSA-N	591.436	3.630	0	40	KHAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409389679	RGHUZONWZRDQAJ-HRDPAUATSA-N	628.106	3.869	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3C)c(=O)n2[C@H]1c1cccc(OC)c1OCC	2177166	YDSWSBIBVKRXNF-FCKOQQNDSA-N	522.623	3.523	0	40	KHAB	
CN(C)S(=O)(=O)c1cccc(-c2nn(CN3CCN(c4ccccn4)CC3)c(=S)n2-c2ccc(F)cc2)c1	3304223	LMLPJCIXKKJFSD-UHFFFAOYSA-N	553.689	3.634	0	40	KHAB	
CCOc1ccc2nc(S[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1	3435177	YMRNSVHYVJLCKD-HNNXBMFYSA-N	507.659	3.835	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1	6074464	BPFCKHDTSVXKPV-GOSISDBHSA-N	503.987	3.920	0	40	KHAB	
O=C(NC1CCCC1)[C@H](c1ccncc1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccccc2F)n1	6446182	HOSBUPXIWVDQGS-SANMLTNESA-N	513.577	3.703	0	40	KHAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1nc2ccccc2n1C	8690022	JXDNSOUMZHEDLG-AYWVHJORSA-N	565.678	3.734	0	40	KHAB	
COc1ccc(NC(=O)C2(N(Cc3cccnc3)C(=O)CN3C(=O)C(=O)c4ccccc43)CCCCC2)cc1	8695813	NAOPYOKDSSTMBR-UHFFFAOYSA-N	526.593	3.990	0	40	KHAB	
COc1ccccc1N1CCN(c2ncc3c(n2)C[C@@H](c2cc(OC)c(OC)c(OC)c2)CC3=O)CC1	8758893	MRRSKLMBOANABM-GOSISDBHSA-N	504.587	3.750	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccs2)cc1	12482754	YWYVOSJDERBJPH-QFQXNSOFSA-N	519.627	3.567	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCc2ccccc2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1	13028425	JQSLWZPTNVVWRJ-VAVYLYDRSA-N	527.625	3.895	0	40	KHAB	
CCOC(=O)C[C@@H]1C(=O)[C@H](CC(=O)OCC)[C@@H]2N[C@@H]1c1ccccc1OCCOCCOc1ccccc12	15024192	ATUVYQJPDSLKFI-JGZRHYTASA-N	525.598	3.568	0	40	KHAB	
Cc1cccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c12	22872863	BOSCTZGYYJAADT-LJAQVGFWSA-N	549.635	3.507	0	40	KHAB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N=2	35084787	GAEFUEBPWLOOJX-FCKOQQNDSA-N	507.011	3.852	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)S(C)(=O)=O)cc1OC	59883449	LDNWFFBMLRJNMR-UHFFFAOYSA-N	547.655	3.526	0	40	KHAB	
CCOc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	59964240	SFBDJIUZTXBHEO-HXUWFJFHSA-N	530.668	3.870	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)S(=O)(=O)c2ccccc2)c1	60028741	UXPQFTUWEWSMRU-UHFFFAOYSA-N	611.702	3.745	0	40	KHAB	
COc1ccc(OC)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)Nc2cc(C)ccc2C)c1	97985157	MYNVBGNMIHFXRY-UHFFFAOYSA-N	638.772	3.812	0	40	KHAB	
COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4C(F)(F)F)nn23)cc1	97990173	AGFUCMWYNKCZMC-UHFFFAOYSA-N	530.532	3.855	0	40	KHAB	
COc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC	98046725	OVRBQMKAWZSBNI-HSZRJFAPSA-N	543.414	3.840	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@H]1c1ccc(F)cc1	100208176	RRFNZCKPSLNIEK-XXMKCSCWSA-N	546.576	3.984	0	40	KHAB	
O=C(NC1CCCC1)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1	100285739	KPYZHROEIGUNNW-BTYSJIOQSA-N	622.773	3.783	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1N	100324118	YCGUAXROUQIZJA-QFIPXVFZSA-N	539.539	3.946	0	40	KHAB	
CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)c1	100683714	XYFWWCXRYWCPOR-MZANGIHLSA-N	564.660	3.527	0	40	KHAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)Nc6ccccc6)C(=O)[C@H]45)[C@@H]32)cc1OC	100921711	CXKXDIGSZQWDCA-LUKAAJLHSA-N	577.684	3.566	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccc(O)cc6)[C@H]45)[C@@H]3C2=O)cc1	100922260	HUWXDLTXHKPPLB-FSEDFMJGSA-N	506.605	3.829	0	40	KHAB	
CCOc1ccccc1NC(=O)Cn1c(=O)n(CCC(=O)NCc2ccccc2Cl)c(=O)c2sccc21	101319998	UEPCVUJBQPDNTA-UHFFFAOYSA-N	541.029	3.622	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	101516170	LPNCWRLUEWRHPM-JAYSWQADSA-N	530.650	3.602	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1	103075624	CHJKCXUQHBBJAJ-UHFFFAOYSA-N	557.024	3.696	0	40	KHAB	
O=C(CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)Cc1cccc(Cl)c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	150386572	WAZXIZWGYAIBAU-UHFFFAOYSA-N	775.133	3.768	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222562793	XPWLDYHKOWTGCB-DEOSSOPVSA-N	576.488	3.740	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222581461	RNCDJOMCEFAXAG-WIOPSUGQSA-N	501.693	3.834	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222585370	PYPSOTKHSBXHDP-OAQYLSRUSA-N	516.010	3.716	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCCc2ccc(OC)cc2)cc1	222716629	XGZREMBOEKDJBT-QHCPKHFHSA-N	551.709	3.702	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	222931482	KLXQFMIQTWRDAA-DEOSSOPVSA-N	505.656	3.746	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223469583	JVZHSZBZGYGFTN-SANMLTNESA-N	555.672	3.767	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	223510014	COGGLUDCUNJKAZ-QFIPXVFZSA-N	547.718	3.974	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224178974	ILJZSALLAFOTKP-SANMLTNESA-N	579.719	3.779	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224339563	OIOHQXJJNIHDNU-DEOSSOPVSA-N	536.094	3.981	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224836259	DWRCWLVYQXKLSK-QGZVFWFLSA-N	525.593	3.736	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	225220330	URQKSJMGBUDIKM-HSZRJFAPSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225636485	KBLVQIWYSPSOIR-RUZDIDTESA-N	528.074	3.655	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260821979	WZEPDUINUAWMEG-JOCHJYFZSA-N	587.739	3.879	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	260997237	DNNFLGWNGVIMDC-SJORKVTESA-N	542.471	3.686	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	261100317	WAALOBOHKIJNJC-GOSISDBHSA-N	538.508	3.856	0	40	KHAB	
Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2cc(Br)ccc2O)c(C)c1	408542132	GVVDKQHSPIJXCU-UHFFFAOYSA-N	503.422	3.970	0	40	KHAB	
O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	408714532	AYDQKGMLYQFHLU-CLOONOSVSA-N	556.040	3.844	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408765489	WHJFEAMUWDNDFD-VEOZPNHKSA-N	526.614	3.953	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	408826790	DBKSFXDYFBNPBH-IZBTWGKQSA-N	573.067	3.876	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O[C@@H](C)CC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409033297	LFVXLOHLZYSPHV-CLDKMPJNSA-N	638.739	3.935	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409101283	AXHDUQITBMPKKM-AQIZGWBQSA-N	556.084	3.783	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	409160470	YRCPAVPFIRPVOY-ZRXICNQRSA-N	653.757	3.954	0	40	KHAB	
CC(=O)N1CCCN(c2ncccn2)CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)Cc2ccccc21	643555050	RPUNLGDIEZOVLZ-UHFFFAOYSA-N	536.032	3.736	0	40	KHAB	
C[C@@H]1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN([C@H](CCC(=O)O)C(=O)O)C3=O	1775954110	QZGOQORSUIQVIR-CIQIAFTNSA-N	515.603	3.573	0	40	KHAB	biogenic,in-vitro
COc1cccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)c1	933738	SWVGSWXUCSQDJF-XMMPIXPASA-N	530.668	3.544	0	40	KHAB	
Cc1ccc(-n2ncc3c(SCC(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)ncnc32)cc1C	1346444	LMVPSYQTUQNROD-UHFFFAOYSA-N	522.656	3.948	0	40	KHAB	
COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Nc4cc(OC)cc(OC)c4)c(=O)n2C3)cc1	4236425	JHGQJWRMVPNIKI-PKOBYXMFSA-N	518.570	3.778	0	40	KHAB	biogenic,in-vitro
CC(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	6014835	HIJKEIPLJWVFBZ-UHFFFAOYSA-N	510.593	3.955	0	40	KHAB	
COc1ccc(OC)c([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)c1	6924621	OPOIHBCJGYZERH-DEOSSOPVSA-N	551.669	3.674	0	40	KHAB	
O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)CC1	13083245	OARPUEJRICVWKB-UHFFFAOYSA-N	518.521	3.562	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	16692912	MUYIARNSOHSWPN-YMSBRDKKSA-N	510.587	3.735	0	40	KHAB	
COc1ccc(CN2CCN([C@@H](c3cc4ccc(OC)cc4[nH]c3=O)c3nnnn3C3CCCCC3)CC2)cc1	22867596	RZGYBDGRTRMJEY-NDEPHWFRSA-N	543.672	3.944	0	40	KHAB	
CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)[C@H](C)Oc2ccc(Br)cc2)c(=O)[nH]c1=O	95570035	YVLOFXDNHFGQGO-INIZCTEOSA-N	545.434	3.691	0	40	KHAB	
C[C@]1(CO)CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)C[C@]1(C)CO	95570552	JUOWWGNRWRLBSV-ROJLCIKYSA-N	619.097	3.994	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1OC	100309432	OAMJJANVEMJNPV-HSZRJFAPSA-N	537.642	3.597	0	40	KHAB	
COc1ccc(CCN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccncc2)cc1OC	100366838	IMVZIGBXYSBICR-LJAQVGFWSA-N	544.656	3.818	0	40	KHAB	
CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C[C@@H]2CCCO2)cc1	100380730	MDOLULVBVMOWLI-DEOSSOPVSA-N	563.742	3.838	0	40	KHAB	
C[C@H](C(=O)Oc1ccc([C@H]2C3=C(O)c4ccccc4C3=Nc3nc(O)n(C)c(=O)c32)cc1)N1C(=O)c2ccccc2C1=O	102650982	ZZFXJINZKHLXFC-QRQCRPRQSA-N	574.549	3.625	0	40	KHAB	
O=C1C[C@H](N2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)C(=O)N1c1cccc(Cl)c1	102988005	RFYKIRVGMZRREL-KRWDZBQOSA-N	591.709	3.503	0	40	KHAB	
COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1	108165988	YTNNLYPWRQCFGQ-CQSZACIVSA-N	518.437	3.737	0	40	KHAB	
C[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1)c1ccc2c(c1)OCCO2	222714588	MBHBWSCTZWJRBU-GYCJOSAFSA-N	514.987	3.945	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222979585	DUYYVPKHACYNOE-KRWDZBQOSA-N	531.572	3.944	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223439461	VBPLBLBANRYRQU-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224008469	HWCFGWQWWJJCCY-SANMLTNESA-N	565.692	3.738	0	40	KHAB	
COc1ccccc1OCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1	224502058	TWTRRAYHJFKRMR-QHCPKHFHSA-N	502.976	3.500	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	224767259	NMQPVKLAIZOPKQ-XMMPIXPASA-N	505.656	3.952	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	224966560	CMYVTOWSZZFJTL-MHZLTWQESA-N	585.698	3.774	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225556087	WLOALQQXFDHQEM-VWLOTQADSA-N	528.074	3.801	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	225579604	OEHXFDRNYINLAF-HHHXNRCGSA-N	521.683	3.764	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	225691384	VPQIERFXKBZMQA-FQEVSTJZSA-N	521.655	3.570	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1	225833476	WKZNKPAULDNORT-UHFFFAOYSA-N	541.717	3.987	0	40	KHAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)C1	226050270	JAFZZSXTORVJAM-GOSISDBHSA-N	531.034	3.837	0	40	KHAB	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)NCc4cccs4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NCc2ccccc2)c(C)c1	245230401	QRZADRCBMRTNFR-LKVPNWEUSA-N	527.646	3.653	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	260571732	BLHDKKNCCWEBGL-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	260852359	FEFWRPROZBFBFY-AREMUKBSSA-N	585.698	3.774	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	260855958	HHQQXSBOZLYOPP-AREMUKBSSA-N	583.707	3.851	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)N1CCN(Cc2ccccc2)CC1	408533844	QZCHJTNYNXUWPW-UHFFFAOYSA-N	526.058	3.815	0	40	KHAB	
O=C(NC[C@H]1CCCO1)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2)cc2cc(Br)ccc21	408578098	SYGYFBGBELPBIX-QGZVFWFLSA-N	564.234	3.784	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NC[C@@H]1CCCO1	408606483	KMCROVLUSXAOHR-NRFANRHFSA-N	511.575	3.569	0	40	KHAB	
COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c(C)c3)CC2=O)c1	408638096	BDUJEDIQIPJXMU-XUFWUPHWSA-N	512.562	3.520	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O)Nc1ccc(C(=O)O)cc1	408667653	CBQXUKVFVMBESQ-KWMZMRFFSA-N	531.362	3.722	0	40	KHAB	
C[C@@H](C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704399	MXUANEQLDZELAF-QFIPXVFZSA-N	535.666	3.546	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408810775	USLIARCSGWUBGZ-WLJFKGHSSA-N	622.456	3.949	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OC)cc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409082913	KAUMFMFDRDYVCV-LYRGBEMXSA-N	603.491	3.595	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(N(C)C)o4)c(=O)n32)cc1	409084473	WRIJTDXQYGYPDY-UQTDQPHJSA-N	514.607	3.542	0	40	KHAB	
Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)cc2Br)cc1	409125616	ACQDUBLUGUTJNU-FYJGNVAPSA-N	574.453	3.670	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409154909	HSZMUBWDSHCYJP-IWOMQAHVSA-N	644.149	3.827	0	40	KHAB	
COc1cc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCCn1ccnc1C	585274197	XJKQZIJXYJMBDL-HHHXNRCGSA-N	516.038	3.965	0	40	KHAB	
CCCn1cc(C(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)cn1	585282806	ATICLYPMKVWAPG-NDEPHWFRSA-N	508.594	3.771	0	40	KHAB	
O=C(CCCn1cncn1)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3cccc(c3)OC2)CC1	643562725	MYDBCZJWVIVWHP-DEOSSOPVSA-N	509.651	3.551	0	40	KHAB	
CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCCS(=O)(=O)N3CCCC3)ccc21	643571108	XJMYBKJTYKHPLM-UHFFFAOYSA-N	555.745	3.556	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(OC[C@@H]3CCCO3)cc2)CC(=O)N[C@@H](CC(C)C)C1=O	643584835	KWIGLVXLFHLONR-BKHJTQGXSA-N	636.790	3.601	0	40	KHAB	
COc1ccccc1C(=O)N1CCC(c2nc(=O)c3nnn(Cc4ccc(Cl)cc4Cl)c3[nH]2)CC1	1325049	NTOVMGLEXBPMCH-UHFFFAOYSA-N	513.385	3.898	0	40	KHAB	
Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1	1372903	BFLMINHPYHWOTM-UHFFFAOYSA-N	512.545	3.942	0	40	KHAB	
CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1374803	XEVHXUIBRVWXRE-OAQYLSRUSA-N	532.601	3.923	0	40	KHAB	
O=C(CSc1nc2ccccc2nc1SCC(=O)NCc1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2	3245985	LWOXUDSUQHKROM-UHFFFAOYSA-N	576.656	3.904	0	40	KHAB	
C[C@@H](OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	3348373	IYUVHDRPVQYXMY-RKCSUWQLSA-N	522.608	3.832	0	40	KHAB	
O=C(COC(=O)C[C@@H]1Sc2ccccc2NC1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	3404492	QPOYYTPTUIOGMR-IBGZPJMESA-N	509.506	3.527	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1	6134173	SJAYUITXTSINFP-HXUWFJFHSA-N	501.559	3.653	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@@H](c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3Cc3ccccc3)CC2)c1	6195729	UOSHKYQMMAPZCF-LJAQVGFWSA-N	549.635	3.820	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(CCc1ccccc1)Cc1ccccc1	6239111	FYACOTZBQHKWNG-MUUNZHRXSA-N	538.608	3.724	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@H](C(=O)NC1CCCC1)c1ccc(C)cc1	6600035	NAJGCKBKGWJASQ-SANMLTNESA-N	522.625	3.843	0	40	KHAB	
O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1	8431922	PBCVFPLNIAEGRZ-UHFFFAOYSA-N	531.634	3.773	0	40	KHAB	
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	8693888	DPMWJOOETMPQLX-UHFFFAOYSA-N	506.559	3.952	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC(C)(C)C)c1ccc(C)cc1	12477166	XOWNOMZVDUSLEZ-OAQYLSRUSA-N	509.632	3.752	0	40	KHAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCN2C(=O)c3ccccc3C2=O)ccc1Cl	12530661	PBQCFCOENFIEII-UHFFFAOYSA-N	513.959	3.774	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)c(OC)c1	13023844	MVARMMGUNVQETQ-AREMUKBSSA-N	516.602	3.923	0	40	KHAB	
COc1ccc(CCC(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc1	13138180	UQRHWXZANLEVBG-UHFFFAOYSA-N	525.627	3.913	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	18193099	ZMUUUZAWQYHTAD-YVVITCHPSA-N	516.575	3.546	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)N1CCN(C/C=C/c2ccccc2)CC1	22249062	JYYGLUFXVBRHTG-DHZHZOJOSA-N	506.068	3.607	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)CCc2ncc(-c3c(F)cccc3F)o2)NC(=O)N[C@H]1c1ccc(C)o1	24927640	CSOSWVTYUAJOBM-QHCPKHFHSA-N	515.469	3.868	0	40	KHAB	
CCOc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[nH]c(=O)c21	38828140	BOXLAGAUNIAQKO-FQEVSTJZSA-N	501.587	3.692	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	70700730	IIHRBBSXOWQSNC-GBXYDCMPSA-N	526.980	3.998	0	40	KHAB	biogenic
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	70705384	ZNUNINODJIXIFE-YTEUAAESSA-N	554.990	3.914	0	40	KHAB	biogenic
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712382	JGESCIUGARWNKA-XPZOENDESA-N	548.599	3.553	0	40	KHAB	biogenic
CCc1ccccc1N(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1	100341557	PPIJUFBAHYZAGU-NEKDWFFYSA-N	579.650	3.602	0	40	KHAB	
CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2cc(C)ccc21	100877201	GISYDBFCXMEIAK-QPLCGJKRSA-N	515.657	3.736	0	40	KHAB	
Cc1ccc(C2=NN(C(=O)COC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)[C@@H](c3ccco3)C2)cc1	103093509	RHLILZPRXYYMSB-JOCHJYFZSA-N	541.651	3.971	0	40	KHAB	
O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccccc1NCc1ccco1	103130940	PBTPMUJAPLTWQL-UHFFFAOYSA-N	533.606	3.735	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223050637	HLEWDLOXMNTTQC-HNNXBMFYSA-N	575.323	3.531	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](Cc2ccccc2)C(=O)NC[C@H]2CCCO2)cc1	223235294	XJWDAHVRPQIXOQ-VEEOACQBSA-N	607.773	3.861	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O	223286147	FNHNHTOBOHPADO-QFIPXVFZSA-N	517.692	3.882	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223683731	JIZMNVWDDJFYRR-NEKDWFFYSA-N	568.715	3.993	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223970150	LTHJGYPMDGLPNX-HSZRJFAPSA-N	542.073	3.977	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224066415	HYVUUXGSQFUYHW-INIZCTEOSA-N	542.471	3.686	0	40	KHAB	
O=C(NCc1cccc(CN2CCOCC2)c1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	224731195	VOFAAFXRBJNQLL-JOCHJYFZSA-N	540.513	3.684	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224891886	KGFPLJHWLURJTE-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225199876	LFNITQNQHOQYLI-QHCPKHFHSA-N	521.630	3.987	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225340257	GLKKPFUXBZLKGK-HHHXNRCGSA-N	557.713	3.920	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccc(C)cc1	225419271	XBBIMQWUBUXYLN-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	225462629	UYWAWHOCOYDEMT-MRXNPFEDSA-N	500.448	3.701	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225519312	IADZAXZOXYMSTI-MHZLTWQESA-N	537.682	3.628	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225569177	KAARNNMBRKFDMI-MUUNZHRXSA-N	551.709	3.936	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225638062	VPJZQNZKIZAPMC-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)cc1OC	225638376	OWBXFCLTULLEIN-UHFFFAOYSA-N	557.694	3.657	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225717110	WSTRZBHCUYVYQH-KRWDZBQOSA-N	542.471	3.544	0	40	KHAB	
COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4ccc(O)cc4)c4sc(=O)[nH]c4S[C@H]23)cc1	248126834	HUWXDLTXHKPPLB-CJAFCWQJSA-N	506.605	3.829	0	40	KHAB	
COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)ccc1O	248139754	QOWZOEVOOCSEAK-IRPDIANVSA-N	506.605	3.829	0	40	KHAB	
CC(C)C[C@]1(O)CCN(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C[C@@H]1Oc1ccc(F)cc1	257262219	LKQDLHSJICYHON-XTEPFMGCSA-N	547.693	3.869	0	40	KHAB	
COc1ccc(CCN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3ccccc3OC(C)C)CC2)cc1OC	257304280	SKWFELNCMNJJFB-GPXNEJASSA-N	528.646	3.979	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	260769272	XOOOOUDMNRXPCB-RUZDIDTESA-N	558.100	3.891	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCO2	260914654	FRMYPMIGONKCJZ-GOSISDBHSA-N	582.517	3.523	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)C2)cc1C	408555440	AUIDIOCILUHTEQ-HXUWFJFHSA-N	506.068	3.797	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(Cl)c1	408584269	NRGTZYFLTOPYEG-UHFFFAOYSA-N	502.976	3.965	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)sc2c1CCC2	408615041	LEGRNPSGJKFGCO-UHFFFAOYSA-N	501.424	3.581	0	40	KHAB	
Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(c4ccccc4C)C3)cc2)cc1	408664977	ZAUYYHRQLGIWRT-OAQYLSRUSA-N	507.564	3.850	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)cc1	408680293	HMLQXVNKWBFBPU-WNLYKICVSA-N	518.566	3.975	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OC(C)=O)c(=O)n2[C@@H]1c1cccc(OC)c1	408769884	QFRNTORTFCJRLF-VMOHIOPYSA-N	744.345	3.941	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(I)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408824710	JCGZYKVQNIZMRB-UBXANZILSA-N	544.414	3.711	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	409022212	JNLVDCZOMTZFIK-ARYGJZEMSA-N	639.528	3.569	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OC)c4O)c(=O)n32)cc1	409085134	YUWYUHOTEURMKH-OWXSRONMSA-N	527.602	3.597	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3OC)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409090272	LVSXXXQTMIQCGW-XOBACGFXSA-N	647.544	3.994	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2c(OC)ccc3ccccc23)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c2=O)=N1	409157437	MSNXWTWTDHYRKG-YLUGWWQMSA-N	685.799	3.987	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC	409170681	WGMHVQRDBFCUIE-UWVJOHFNSA-N	593.408	3.803	0	40	KHAB	
COC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1I	409222678	CWUJZEJBVYZLEC-CXUHLZMHSA-N	618.165	3.541	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)ccc1OCC(=O)O	409276893	XRQTXDBGVIPVAG-LZYBPNLTSA-N	510.446	3.641	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Cl)n2CC)cc1	409361358	RZWCQPXZRZEBPY-UHFFFAOYSA-N	501.996	3.789	0	40	KHAB	
COc1ccc(CN2CCC3(CCCn4cc(nn4)COc4ccccc4CNC3=O)CC2)cc1Cn1cccn1	643568891	NOEKVIROGKYVEH-UHFFFAOYSA-N	555.683	3.803	0	40	KHAB	
CCOc1ccc(C[C@@]2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1	2139479	FFXRJMBKRMFLEQ-RNDKRWLGSA-N	568.674	3.741	0	40	KHAB	biogenic
O=C(O)CCCCCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1	2279627	KFOFWRFWGVVFBS-LDADJPATSA-N	503.349	3.710	0	40	KHAB	
COc1ccc(C(=O)Nc2nnc(CCOCCc3nnc(NC(=O)c4ccc(OC)cc4)s3)s2)cc1	4119308	ZNWSHWGJBVNAMO-UHFFFAOYSA-N	540.627	3.713	0	40	KHAB	
O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	9354531	URNBGCMBFISMAU-UHFFFAOYSA-N	508.419	3.846	0	40	KHAB	
Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)cc1S(=O)(=O)N(C)C	12533467	PZAZQDBYIJPUCD-UHFFFAOYSA-N	508.021	3.952	0	40	KHAB	
COc1ccc(OC)c(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)c3)n2)c1	12550257	UWDNFBJYJMOQQB-IYBDPMFKSA-N	517.629	3.878	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccco2)c(C)c1	12705816	OSHFIHHJVYOCFY-JOCHJYFZSA-N	503.584	3.739	0	40	KHAB	
COC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2cccnc2)c1	13030817	PAIXPVABINXOIW-SANMLTNESA-N	514.586	3.550	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	22847075	JAWMWMZGRQFGEN-XSZPGNIMSA-N	522.623	3.603	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22866513	CGDFSUVDGAQRNV-MUUNZHRXSA-N	541.656	3.828	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1)S(C)(=O)=O	59647309	YIENFEONJUARSA-UHFFFAOYSA-N	531.656	3.908	0	40	KHAB	
COC(=O)c1cc(NC(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc(C(=O)OC)c1	59928389	XNLHOQOUQLYTIQ-UHFFFAOYSA-N	540.594	3.552	0	40	KHAB	
C[C@H](NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1	59954395	CBCVUPHQCBRCFP-KRWDZBQOSA-N	551.484	3.925	0	40	KHAB	
CCOc1ccc(NC(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1	67338253	RXESZPHKBJMFTM-UHFFFAOYSA-N	511.648	3.682	0	40	KHAB	
O=C(COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)Nc1nnc(-c2ccccc2)o1	103071182	ZKWXQUNZWCGLID-UHFFFAOYSA-N	544.948	3.803	0	40	KHAB	
CCN1CCC[C@H]1CNC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	108450030	LWGSDZZKBRFSEJ-DHLKQENFSA-N	580.726	3.656	0	40	KHAB	biogenic
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	111909311	RLYJULMDYSZFTG-DPWKNNTCSA-N	503.805	3.824	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	215970139	OVYWTBZXDGWIDF-UHFFFAOYSA-N	550.058	3.555	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	222742244	ONKSZLCQUXKRPP-CMTIAEDTSA-N	533.644	3.879	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	222841380	SFNIQADGELVGAJ-VWLOTQADSA-N	517.692	3.882	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222866977	PYVXSFGMOQSIRG-QFIPXVFZSA-N	554.507	3.556	0	40	KHAB	
CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O	223088242	HAJRKOCRFFLIAX-UHFFFAOYSA-N	527.828	3.573	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223203252	PEDJPALLTKHCAG-SANMLTNESA-N	525.646	3.676	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223378564	SNDOPDINKSBAJT-SANMLTNESA-N	558.100	3.891	0	40	KHAB	
COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(SC)c(C(=O)N4CCCCC4)c3)n2)cc1OC	223608379	MQZXGOSCXCTMEQ-UHFFFAOYSA-N	532.644	3.580	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1	223791922	GRRWNTFJKQYSES-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	224070144	DHSLZORQRGBDCS-QHCPKHFHSA-N	537.682	3.795	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224399246	ATOVOELOVKNSEC-KRWDZBQOSA-N	574.527	3.966	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224410517	PVQIHOIKMWSNRF-QGZVFWFLSA-N	561.507	3.935	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224581149	VHWBURLTJGOWCW-VWLOTQADSA-N	530.735	3.804	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224650812	MQXXDPHIBVADOT-JOCHJYFZSA-N	553.681	3.843	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224727577	GPENFTRVEFCMBO-GOSISDBHSA-N	576.513	3.850	0	40	KHAB	
COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225131248	UWZDRLBTIJDNHZ-NDEPHWFRSA-N	551.709	3.789	0	40	KHAB	
CCOc1ccc(Nc2cc(C)nc(NC(=S)NCc3ccc(S(=O)(=O)N(C)C)cc3)n2)cc1	225226229	WEYALWICEKDSNE-UHFFFAOYSA-N	500.650	3.664	0	40	KHAB	
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c(C)n1CCCN1CCOCC1	225391361	CNONPMQVTJESPI-RRPNLBNLSA-N	568.769	3.771	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	225424202	BZFNJPQNJQUOLY-IBGZPJMESA-N	513.591	3.547	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)s1)c1ccccc1Cl	225436356	KCMYMVWAJJWHBL-UHFFFAOYSA-N	517.976	3.768	0	40	KHAB	
Cc1nc(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3Cl)c2)cs1	226082589	ONBYVINOENASLD-UHFFFAOYSA-N	508.021	3.810	0	40	KHAB	
COc1ccc([C@@H]2c3sc(=S)n(C)c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]54)[C@H]23)cc1	245238281	IQSDPJSZTKVEHJ-CHCAVSAOSA-N	516.666	3.773	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260572265	MDBXZBXONBTEIT-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260894814	SATKOZUAOQTDCL-MUUNZHRXSA-N	567.708	3.635	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	260940523	IQGCVKCVLDKQJY-URXFXBBRSA-N	517.692	3.800	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccc(Cl)cc3)cc2Br)C1=O	408548959	OFUZFPUSZYAEOK-FRKPEAEDSA-N	509.740	3.756	0	40	KHAB	
CCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1	408582791	XTWKXZDRPJLPBJ-LJQANCHMSA-N	501.539	3.736	0	40	KHAB	
COC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc(C(=O)OC)c1	408584313	NZXIBVVDNOXHOI-QFIPXVFZSA-N	575.437	3.551	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1	408686995	OELURWWVVDLRLQ-QKFIJCJASA-N	516.550	3.606	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1OCC	408739026	RPYQWONTIMAJBY-VLOXRPPESA-N	543.439	3.665	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	408923971	MJKKCSAMHISWFI-MUUNZHRXSA-N	675.210	3.843	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	408980611	GBGYNBBMAJPOLG-QEYQTOMISA-N	572.639	3.667	0	40	KHAB	
CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OC)c(OCC)c2)C1=O	409205278	PDUDHYBXKWGPAZ-MHWRWJLKSA-N	577.393	3.621	0	40	KHAB	
CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@]2(C)O[C@@]3(CC[C@@]2(C)[C@@H]2[C@@H](OC(=O)c4cccnc4)CC=C(C)[C@@]12C)COC(=O)C3	1078028417	NVJGRPGPCIYGRC-ZPDXUTOASA-N	555.624	3.718	0	40	KHAB	biogenic
O=C1NC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1ccccc1F)CC2	1548891320	ZNZWGGXTEFWDHY-KCWPFWIISA-N	615.674	3.828	0	40	KHAB	
C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1Cc1ccco1	930606	SYNYXIPHBBTSMF-CALCHBBNSA-N	503.650	3.840	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)Nc3ccc(OC(F)(F)F)cc3)c2)cc1	3270904	VVTYJGYMUDSJMV-UHFFFAOYSA-N	540.472	3.896	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)S(C)(=O)=O)cc1	3304748	LHQVWJSNGUIUNK-UHFFFAOYSA-N	501.630	3.817	0	40	KHAB	
CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)sc2c1	3306292	FKAFMUSSJKQHBV-UHFFFAOYSA-N	505.574	3.892	0	40	KHAB	
CC(=O)c1cccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1	6014838	OGQSCVXOAIXDLA-UHFFFAOYSA-N	504.564	3.893	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2snc(C(N)=O)c2N)cc1	6601590	QHCATEVYCOTWKV-RUZDIDTESA-N	579.679	3.784	0	40	KHAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(O)cc2)c1C	12473808	PFYAADITNJUUJJ-QFIPXVFZSA-N	509.632	3.697	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(c2ccc(Cl)cc2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1N	12704509	YSWJUTILXADVRV-SFHVURJKSA-N	504.037	3.986	0	40	KHAB	
Cc1c(NC(=O)CSc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)c(=O)n(-c2ccccc2)n1C	13579768	GDHIPDSOMVNVRR-FGZHOGPDSA-N	502.596	3.671	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCN(c2cc(Cl)ccc2C)CC1	20083532	HEFITDUGDWPHCN-RUZDIDTESA-N	522.053	3.651	0	40	KHAB	
Cc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2cc1C	20083702	CWNJQSIUOXJEFT-AREMUKBSSA-N	529.645	3.522	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(CC)C2=O)cc(I)c1OCc1cccc(C(=O)O)c1	97965373	QHCYROMPHWQXHK-YVLHZVERSA-N	536.322	3.880	0	40	KHAB	
O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1	98043545	WXWXTFDDIBLNLG-UHFFFAOYSA-N	566.690	3.838	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)cc1	101589646	ZQYUWZJPEHNUIP-ZZXHUEHTSA-N	536.540	3.810	0	40	KHAB	
COc1cc(NC(=O)c2cccc(S(=O)(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc(OC)c1	103008944	VYFQABSUMGJAQD-UHFFFAOYSA-N	536.610	3.579	0	40	KHAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2nc(-c3ccccc3)n(-c3cccc(C(F)(F)F)c3)n2)C1=O	103058489	REGPSVXAQBCIFT-MHZLTWQESA-N	578.507	3.608	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nnc(C)o4)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	105982884	RPLNDERCZFVOKA-BHSBJAHRSA-N	536.635	3.967	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1nnc(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)n1-c1ccccc1	150500596	JHSMYWOHFGRSLV-MHZLTWQESA-N	681.862	3.572	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	222762801	KOHBOJRLNDIQBT-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1	222767419	DWEBZGISXKFLDS-UHFFFAOYSA-N	513.660	3.788	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223076622	QZAPXKXZBMKEAJ-OAQYLSRUSA-N	531.675	3.604	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	223204908	DGUXGYQPTGJSHU-RUZDIDTESA-N	511.619	3.883	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	223804856	JQDZWKOGRLOUMT-SFHVURJKSA-N	507.603	3.515	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223817347	AVOGVGWCGBUJPZ-IBGZPJMESA-N	536.094	3.899	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223851173	IAFRLSPYJAZDQA-MRXNPFEDSA-N	528.021	3.860	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223948832	DQHHTVYNKVRFJH-SFHVURJKSA-N	554.507	3.557	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	224046260	SMOSMJQGJYWREV-DEOSSOPVSA-N	501.693	3.781	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(Cl)ccc1Cl	224309588	SBHDFMQKQLDXQR-UHFFFAOYSA-N	578.540	3.519	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224415211	GCLPMYVAMFYBDX-KRWDZBQOSA-N	561.507	3.935	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	224522115	PGXGTVWPOHHCFY-VWLOTQADSA-N	541.645	3.973	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224628336	LPRBGWPQSWSWRF-VWLOTQADSA-N	557.713	3.523	0	40	KHAB	
COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(OC)c(OC)c2OC)cc1OC	224766765	GJKYGFPJJIJPPE-RGEXLXHISA-N	512.584	3.878	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	224802180	KCUUVOCCVHMUOS-MHZLTWQESA-N	521.683	3.926	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224868369	VHDPRUOSRBKUCG-SFHVURJKSA-N	542.073	3.977	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224924345	OINAOMMXPGETOH-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	225044160	CBMPBEXMAFGJOQ-QHCPKHFHSA-N	567.708	3.885	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1	225415015	GYDKIZBANNMROM-GOSISDBHSA-N	562.461	3.947	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	225462550	OFUIUTKYTQBZNI-MRXNPFEDSA-N	500.448	3.701	0	40	KHAB	
COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NS(C)(=O)=O)c2)c1C	225478600	WPGQAEFHBLOSPI-RPWUZVMVSA-N	529.688	3.704	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225609776	WLUPTNFXUTZDDV-INIZCTEOSA-N	547.480	3.687	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225728357	YQPKKEAGQFGQDZ-JOCHJYFZSA-N	524.083	3.755	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1	260738461	AQYDXGGALMLBHN-LJQANCHMSA-N	597.519	3.842	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NCC(C)C	260907298	BYNHVLIWBVKEMP-HHHXNRCGSA-N	579.719	3.902	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260974655	NCPNZLAJPBJWNA-NLFFAJNJSA-N	515.676	3.686	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1	408667137	QGDQOEJBLSOXBH-JFBZGBKQSA-N	502.954	3.856	0	40	KHAB	
COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(OC)c1O	408982150	IPVNBCZJNUQESJ-FNUHDPNESA-N	529.014	3.563	0	40	KHAB	
CCOC(=O)COc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC	409039052	WBDWPDAWFPEVFJ-BQKWAYIGSA-N	585.078	3.792	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)CC1	409063333	KRSMMZJDSDMZHR-UHFFFAOYSA-N	507.656	3.852	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1	409162146	CWVZXLBJPKLCCC-KEBLUXQBSA-N	621.781	3.920	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)[C@H](C)Oc3ccc(CC)cc3)n2C)sc(C(C)=O)c1C	409167346	IENFECWWSGCSBY-KRWDZBQOSA-N	587.724	3.941	0	40	KHAB	
Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCCN4C(=O)NC(C)(C)C4=O)cc3)CC2)c(C)c1	585280500	ORZWKCQTLNLCCD-GDLZYMKVSA-N	509.647	3.809	0	40	KHAB	
CC(C)[C@H]1C(=O)N(C)CCCCN(C(=O)c2cc[nH]n2)CCCCOc2ccc(Cl)cc2C(=O)N1C	643558404	DCTGSNNTDRHMOK-QHCPKHFHSA-N	518.058	3.713	0	40	KHAB	
CCn1cc(C(=O)N(C)CCCC[C@H]2C(=O)N(C)CCCCCOc3ccccc3C(=O)N2C)c(C)n1	643559657	XUBMMHFNXMBDTA-DEOSSOPVSA-N	511.667	3.616	0	40	KHAB	
Cc1ccc(C(C)C)cc1OCCNC(=O)[C@@H]1CCC(=O)N[C@H](Cc2ccccc2)C(=O)N(C)CCOc2ccccc2C(=O)N1	643580901	XZSMGDBYEVAGJJ-XZWHSSHBSA-N	628.770	3.771	0	40	KHAB	
CC(C)c1ccc2c(c1)OCCC1(CCN(C(=O)Nc3cccc(Cl)c3)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O	1548891218	YREDSXJEXMVCRF-PKTZIBPZSA-N	591.130	3.553	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	1325117	HQYPSQAZPRDWNC-UHFFFAOYSA-N	530.610	3.607	0	40	KHAB	
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)cc2)s1	1794621	XVJDPUMQAURDNY-CALCHBBNSA-N	563.727	3.820	0	40	KHAB	
COc1ccccc1C(=O)N(C(=O)c1ccccc1OC)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O	2115328	RRSPMXGQVLFZHI-DEOSSOPVSA-N	566.614	3.914	0	40	KHAB	biogenic
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(=O)n5cccc(C)c5nc4s3)cc2)nc(C)n1	2722936	DRFUNHXZWLXENS-UHFFFAOYSA-N	520.596	3.678	0	40	KHAB	
COc1cc(-c2nc3s/c(=C4\C(=O)N(Cc5ccc(C)cc5)c5ccccc54)c(=O)n3n2)cc(OC)c1OC	3637502	XCXKPXGSUGRJFK-BZZOAKBMSA-N	540.601	3.617	0	40	KHAB	
CO[C@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	3831232	YJQPYGGHQPGBLI-YQASLYCHSA-N	612.632	3.627	0	40	KHAB	
COc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc1	4236290	GPHZNFMYRFUXIV-FUHWJXTLSA-N	547.555	3.936	0	40	KHAB	biogenic,in-vitro
CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](CCSC)NC(=O)c2ccccc2)sc2c1CCCC2	5225233	LECRUBXXIWFOTI-GOSISDBHSA-N	518.657	3.837	0	40	KHAB	biogenic
COc1ccc([C@@H](C(=O)NCCC(C)C)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6134549	MQUQPJGKKMOQBV-QFIPXVFZSA-N	527.622	3.518	0	40	KHAB	
COc1cc2cc(CN(C3CCCC3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2cc1OC	6239376	DENUOYSPXULRHB-UHFFFAOYSA-N	500.602	3.684	0	40	KHAB	
O=C(CN1C[C@@H](c2ccccc2)NC1=S)N(C1CC1)C1(C(=O)Nc2ccc(N3CCOCC3)cc2)CCCC1	8695904	MIFZFSFMYBSRLZ-SANMLTNESA-N	547.725	3.697	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)o2)c(OC)c1	9412801	LATMPCVMUBNZRC-HZPDHXFCSA-N	500.577	3.673	0	40	KHAB	
CCOc1ccc2nc(N3CCN(C(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)CC3)sc2c1	10186872	YCKOUSOSLZLYNZ-UHFFFAOYSA-N	520.702	3.506	0	40	KHAB	
COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NCCCN3CCOCC3)c3ccc(OC)cc3)n2)cc1	19881402	LCCPXZMUHYUJDK-HSZRJFAPSA-N	511.648	3.551	0	40	KHAB	
COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)c(OC)c1	20006317	YSYJJUFSPYMKOL-NRFANRHFSA-N	504.992	3.894	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3F)S(C)(=O)=O)cc2)c1	20060827	OCXNTCZUPXXAIQ-UHFFFAOYSA-N	505.593	3.648	0	40	KHAB	
CN(C)S(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc(-n3ccnc3)cc2)cc1)c1ccccc1F	20460329	TUJSZUTWSVADOR-UHFFFAOYSA-N	507.591	3.754	0	40	KHAB	
COc1cccc(N2CCN(C(=O)Cn3c4c(c5ccccc53)CCn3c-4nc4ccccc4c3=O)CC2)c1	96115721	JCRHRTCLABCUPP-UHFFFAOYSA-N	519.605	3.932	0	40	KHAB	biogenic
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2ccc3c(c2)OCCO3)cc1OC	100414465	AJGYBXAQGJGYFW-AREMUKBSSA-N	567.664	3.956	0	40	KHAB	
CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cc(OCC)ccc21	100873717	JEYYFVXSKFUFTM-SVLQZTPESA-N	547.699	3.677	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@H]1c1ccccc1OC	103627461	LOGJZBBZNSCMLS-MKWGYRPRSA-N	558.612	3.854	0	40	KHAB	
CC(=O)c1ccc(N2CCN(C(=S)S[C@H]3CC(=O)N(c4ccc(I)cc4)C3=O)CC2)cc1	215761948	APTFXLOYUZPELL-FQEVSTJZSA-N	579.485	3.966	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	222418350	YCQWHAJVVGROJX-QHCPKHFHSA-N	567.708	3.988	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222538534	NKYMFMKILWFJMB-NRFANRHFSA-N	538.066	3.557	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	222607261	DPDZGAQZLYECPQ-LJQANCHMSA-N	515.582	3.632	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222839423	QUADGUVMYPWSFB-DEOSSOPVSA-N	503.665	3.573	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222939329	QJXJBBHMJDRSGD-IBGZPJMESA-N	543.617	3.567	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223072296	GKUGPMRNNSWHIT-SFHVURJKSA-N	524.083	3.755	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223177109	WGQLECHBDCFDIZ-SFHVURJKSA-N	538.066	3.558	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223342521	JTSZMZGUAQTTGG-HXUWFJFHSA-N	514.475	3.930	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223471775	LBCBGAVVVSIATK-AREMUKBSSA-N	539.673	3.985	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223530582	FIKMMBQOIFOIHS-IBGZPJMESA-N	538.508	3.591	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223624840	CZQQBBVHNBRCRV-QHCPKHFHSA-N	517.692	3.883	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223893221	HVAMHXOQZOBEIE-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	223990598	OQIOMMXJWHJMMC-FQEVSTJZSA-N	527.618	3.583	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	224699054	DDFIBICASRVRLR-IBGZPJMESA-N	538.508	3.937	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224731740	CTHGARWRCWLCIF-LJQANCHMSA-N	538.508	3.792	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224791838	GHHJGGYJQWWLRD-MRXNPFEDSA-N	544.899	3.812	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	225196075	UNQVGIXDGZFZLX-IBGZPJMESA-N	590.098	3.724	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC	225487985	GIKXKOYLKBMPHF-UHFFFAOYSA-N	569.655	3.855	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225625802	IQFBCMWJEFXTTD-WIYYLYMNSA-N	524.083	3.837	0	40	KHAB	
COc1cccc(-c2noc(CN(C)S(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccccc3)n2)c1	225753047	VGFHBQJGADZGEQ-UHFFFAOYSA-N	522.608	3.991	0	40	KHAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c2ccccc2O1	226077790	PXVRFERDFFVQQG-QFQXNSOFSA-N	554.068	3.851	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCCC2)cc1	260778542	IGSNEACTQIQAIV-OAQYLSRUSA-N	532.682	3.613	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	260951070	JXEFQADSUBIKBR-PKTZIBPZSA-N	501.693	3.916	0	40	KHAB	
CCc1nc(S/C(=C\c2cc(I)cc(I)c2OC)C(=O)O)n[nH]1	408631837	MBQBWUKDBHMQMZ-YHYXMXQVSA-N	557.151	3.803	0	40	KHAB	
Cc1c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl	408687081	UEINUOJCJTYGTH-XWLIBUOESA-N	525.827	3.948	0	40	KHAB	
CCOC(=O)Cn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408827323	CRQRJAYKCOJNIO-KYRGTEIWSA-N	573.671	3.715	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408933266	ADTFEKODBJUGNK-JZVSFUAJSA-N	533.831	3.833	0	40	KHAB	
COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)ccc1O	408949525	LPLLRBIPVBMZCR-YOURIZNBSA-N	573.465	3.672	0	40	KHAB	
COc1cc(OC)c(OC)cc1/C=c1\sc2n(c1=O)[C@H](c1cc(Br)ccc1OC)C(C(=O)OC(C)C)=C(C)N=2	408954965	PVZKQRNMACCJIF-AWCNIVANSA-N	617.518	3.984	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1cccc(OC)c1	408993864	XOJQAISXBGLOHG-FBRKSOCZSA-N	554.624	3.870	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(C)C)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409047982	VKVFXWCGSDNQEG-NQMRHMFFSA-N	638.739	3.792	0	40	KHAB	
CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OC(C)C)=C(C)N=3)c2cc(Br)ccc21	409150024	YKHKEQRXYNTGEY-FEYWKWKCSA-N	596.503	3.695	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409167539	IOMGOHLVMZOCEQ-GXXBNVPDSA-N	637.714	3.666	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccccc1OC)Cc1cc2ccc(C)cc2[nH]c1=O	1374253	OQYDLQLHEIXOEB-HSZRJFAPSA-N	504.591	3.548	0	40	KHAB	
COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC(C)(C)OC3=O)cc1OC	2260412	XDQKYJCGUJYQAH-YTFSRNRJSA-N	520.582	3.998	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1cccs1	3766368	SGSORKYIFQOMCI-WNOSOOIWSA-N	516.600	3.726	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1ccc(Cl)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(O)c1	6134461	QAWWUDBCOTUREF-FQEVSTJZSA-N	516.023	3.734	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1	7059081	HYSDHUZSTJDDIZ-DEOSSOPVSA-N	547.612	3.672	0	40	KHAB	
COc1cc(OC)cc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)c1	12487517	PZXUQDQLDILFLF-AREMUKBSSA-N	517.538	3.711	0	40	KHAB	
CCOc1ccccc1N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	12575920	GWCIBDGLWLCHRQ-OAHLLOKOSA-N	519.973	3.773	0	40	KHAB	
Cc1ccccc1-n1c(SCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)nnc1-c1cccnc1	12591787	JZSWAYMRXUKCQA-UHFFFAOYSA-N	508.629	3.619	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1N	12702345	WHHROVLMDCLORR-NRFANRHFSA-N	512.035	3.920	0	40	KHAB	
C[C@@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)OCC(=O)Nc3ccc(I)cc3)cc2N1	20569453	MBUMCVJZWWFOGJ-RNCFNFMXSA-N	508.238	3.591	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)NC(=O)N[C@H]1c1ccco1	24013771	RFOYVUQOXFWKSM-QFIPXVFZSA-N	512.519	3.596	0	40	KHAB	
Cc1ccc(NC(=O)CSc2nnc3n(CC(C)C)c(=O)c4ccc(C(=O)NC(C)C)cc4n23)cc1	33256683	LYZDPLWQLCQBAS-UHFFFAOYSA-N	506.632	3.878	0	40	KHAB	
COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	59834896	DOKUENAPLMWIHV-SFHVURJKSA-N	544.626	3.802	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)cc1	59852202	CAKNYHRMPPIDJF-UHFFFAOYSA-N	572.492	3.740	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)S(C)(=O)=O)c1	59887379	GAGOXINKTMHIEI-UHFFFAOYSA-N	568.073	3.871	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2C)cc1	59922958	HVMCOQHLOHUGEU-UHFFFAOYSA-N	551.650	3.728	0	40	KHAB	
COC(=O)c1ccc2c(=O)[nH]c(CSc3nnc4n(-c5cc(C)ccc5OC)c(=O)c5ccccc5n34)nc2c1	97982535	KVGGTNBFJSHJPY-UHFFFAOYSA-N	554.588	3.666	0	40	KHAB	
COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1	97985059	PMRRUFZGNOQAQE-UHFFFAOYSA-N	637.769	3.797	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(CCc2ccc(OC)c(OC)c2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	100368910	KDYXFJIDAAVPDI-UHFFFAOYSA-N	598.660	3.605	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100431976	OLLJBESIBJWEEF-SFKWZSHCSA-N	563.720	3.605	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	100661993	XGNFLZCMVHZLBX-RISWYLRJSA-N	552.649	3.613	0	40	KHAB	
CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)COc2ccccc2Cl)c1	102213558	GYTMAWANEXGRQX-UHFFFAOYSA-N	531.974	3.639	0	40	KHAB	
O=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2ccccc21)Nc1ccccc1C(F)(F)F	200199733	DEIHSDKEBCSTQH-UHFFFAOYSA-N	521.455	3.919	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222585767	DSSYWNRVIOXZOO-HHHXNRCGSA-N	555.672	3.767	0	40	KHAB	
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c2ccccc2O1	222628822	DVSAVCBTRQKEGU-LJAQVGFWSA-N	577.703	3.830	0	40	KHAB	
Cc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223400791	RFFIKQGCPVBEJS-AREMUKBSSA-N	528.074	3.926	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3ccc(Cl)cc32)cc1	223872413	NQQWECYRLOXQAQ-XDHUDOTRSA-N	549.070	3.886	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223898643	RCKHEFNETVTRJQ-CQSZACIVSA-N	612.317	3.917	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	225051901	ZJJRZQWTTZOTEL-QGZVFWFLSA-N	514.475	3.745	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225307429	MLFBPUXAFPXSLE-CVEARBPZSA-N	540.469	3.860	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)c2)n1	226047898	TTZPPPZHGMJDOM-UHFFFAOYSA-N	502.596	3.938	0	40	KHAB	
O=S1(=O)NC[C@H](O)CN(Cc2ccccc2F)C[C@]2(COc3cc(-c4cccc(C(F)(F)F)c4)ccc31)C[C@H](O)[C@H](O)C2	253408575	YEXBDTIZBFHVEZ-FWPHEPGVSA-N	624.653	3.547	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260863384	BWBZSVHLEBKCIG-JOCHJYFZSA-N	547.718	3.830	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260951089	JXTJIPSNQKIAAT-YADHBBJMSA-N	545.702	3.644	0	40	KHAB	
CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3CC)CC2=O)cc1	408662738	XPVPXWPAVKFBDC-QGZVFWFLSA-N	517.376	3.723	0	40	KHAB	
CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NCc3cccnc3)CC2)cc1	408681565	XYVNLDCUNOPPFC-UHFFFAOYSA-N	524.668	3.773	0	40	KHAB	
O=C(COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1cccc(Cl)c1	408685369	QKTFOCMLFSKZNO-TXFWVUOCSA-N	500.938	3.714	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OCC)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408914863	YGDGXLGBFSQQPD-KZVLXBEFSA-N	552.649	3.613	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)cc1	408920595	JUHPQPYIDOFJEV-UHFFFAOYSA-N	517.629	3.518	0	40	KHAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1)Nc1ccc(Br)cc1	409163242	OCIACDUKXUGZOG-SFHVURJKSA-N	566.408	3.865	0	40	KHAB	
CCc1nnsc1C(=O)N1Cc2ccccc2N(C(C)=O)CC[C@H]2CC[C@@H](C1)N2Cc1ccncc1	643567480	HKAOIYCBBXRWMP-PKTZIBPZSA-N	504.660	3.928	0	40	KHAB	
C[C@@H]1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O	1775954112	QZGOQORSUIQVIR-WFEKPPAFSA-N	515.603	3.573	0	40	KHAB	biogenic,in-vitro
COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1	1312161	XGHRMAIYMSEOFL-UHFFFAOYSA-N	547.269	3.554	0	40	KHAB	
CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N12)C(=O)N1CCOCC1	2964349	JRMMQMHKFABTKQ-XZOQPEGZSA-N	501.612	3.740	0	40	KHAB	
CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2cc(C(=O)OC)ccc21	9393358	WTLCBCGFEZCAPY-JPUQDIAOSA-N	501.630	3.814	0	40	KHAB	
COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)cc1OC	10041252	SEAWKANYZZQOLX-CSKARUKUSA-N	501.996	3.546	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)c1	13464736	WACPMRJGFHMRHO-CUBQBAPOSA-N	529.597	3.518	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1c1cccc(Cl)c1)[C@@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	35385007	WNWIIVPZYVWOSI-OODISRMCSA-N	508.965	3.880	0	40	KHAB	
COc1cc2cc([C@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)C[C@@H]3CCCO3)c(=O)[nH]c2cc1OC	57608889	DELQSEBQRIDUQE-YADARESESA-N	522.606	3.650	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	59247815	MADIWDNEGPLVCL-ZGOFBEGVSA-N	588.638	3.862	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc2)n1	59522852	UADADCIGCOPHMF-UHFFFAOYSA-N	543.671	3.567	0	40	KHAB	
CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	97981497	GUFCFYPSFNYBET-UHFFFAOYSA-N	537.660	3.737	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(C(=O)c4ccco4)CC2)c2cc(Cl)ccc23)cc1C	97999321	DAUSEZAGGVPUBU-UHFFFAOYSA-N	551.028	3.936	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1	100276207	ILQYLEOJGAYGOB-DEOSSOPVSA-N	534.573	3.603	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@H]1c1ccccc1OC(C)C	100952753	HCLGCTHYKKVADM-QFTJCQGQSA-N	531.428	3.941	0	40	KHAB	
CCCOc1ccc(CNC(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1	102920833	GPJFKCOBRCJSST-UHFFFAOYSA-N	539.702	3.750	0	40	KHAB	
CCOc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccccc3OC)c2)cc1	102972751	LZIHBBUDQLPELZ-UHFFFAOYSA-N	547.655	3.532	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3Cl)cc2)c(OC)c1	140362227	PMKRSUISXNXWRN-UHFFFAOYSA-N	540.019	3.782	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	216187551	CJZAILUAMWNUIW-SFHVURJKSA-N	574.652	3.811	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222470459	KTLMHVTWWGHYLW-FQEVSTJZSA-N	527.618	3.501	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222511411	CHYAOERPXXWPBN-DEOSSOPVSA-N	562.063	3.640	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222768337	RUQHWEKLIVGMEG-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
O=C(NCCO)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223096249	AJMXZYBLJRIVSM-LJAQVGFWSA-N	598.165	3.806	0	40	KHAB	
COc1ccccc1N1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)CC1	223174634	GOBYELUBNGPJPH-UHFFFAOYSA-N	528.443	3.617	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223424224	YBNFKIDIGWUDIZ-SANMLTNESA-N	555.672	3.767	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	223486883	YCDQTIVSGAOFNG-QFIPXVFZSA-N	508.084	3.791	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	223700940	BRKGYOCHJNYPGF-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223818329	MJDICPADASNFKB-SFHVURJKSA-N	522.067	3.591	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	224082568	QCWSFVWSNRDWEI-IBGZPJMESA-N	521.655	3.713	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224176921	BFBKSQBYRZNEPB-QHCPKHFHSA-N	509.619	3.763	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224346923	OXXWNKVPKXYQTJ-NRFANRHFSA-N	524.083	3.838	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225158358	XLTZFSPTTMQQPY-GOSISDBHSA-N	538.066	3.558	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225447141	MLQXZLZYEOSWRU-XMMPIXPASA-N	501.693	3.952	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)Cc1ccc(F)cc1	226062520	MGELVAQUGBCXMM-UHFFFAOYSA-N	552.049	3.631	0	40	KHAB	
COc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCC(=O)Nc1ccccc1C(F)(F)F	256055305	BHFADSQHNYYKNA-BKUYFWCQSA-N	553.522	3.806	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3OC)Oc3ccc(Cl)cc32)cc1	260848721	PCPXBGQVTYKSDJ-XMMPIXPASA-N	533.002	3.509	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(C)cc3C)Oc3ccc(C)cc32)cc1	260853256	WGFIDZANONAQBB-AREMUKBSSA-N	510.612	3.772	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260952392	KCFXZXQBQNWWJB-YADHBBJMSA-N	547.718	3.972	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260990370	PVNOWMRJKYURDL-GOSISDBHSA-N	538.508	3.856	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)C2)cc1	408558130	INOJZHZMXAHACP-FQEVSTJZSA-N	506.068	3.797	0	40	KHAB	
Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c(C)cc1Br	408664372	ZLVXTOLGDAMBSA-OAHLLOKOSA-N	567.234	3.504	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	408688931	RICSYHMWIAFEIX-NZKJHGSESA-N	537.410	3.658	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(OC)c(Cl)c3)S(C)(=O)=O)cc2)c1	408711134	OLNBTVZSUGGZHH-MRXNPFEDSA-N	598.099	3.960	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)S(=O)(=O)c1ccc(C)cc1	408715102	DSAFUPJIWWAGOR-UHFFFAOYSA-N	592.139	3.694	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408861830	GDTNRRYLYTXSLN-OVBPWOOMSA-N	574.497	3.533	0	40	KHAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n21	408941153	JXTGEJVYRCGYJC-VMOHIOPYSA-N	543.439	3.664	0	40	KHAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n21	408955977	RBZGHPHHDJGHHP-IZBTWGKQSA-N	585.476	3.729	0	40	KHAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(I)c1OC	409031884	BEPXYQBLOPCEKG-VOSMRYOYSA-N	604.466	3.810	0	40	KHAB	
CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409040067	XOFCHNVEDHJXSE-PZHBDVNGSA-N	513.015	3.859	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1	409137632	WNCVGHNLBRFPSA-FYJGNVAPSA-N	652.463	3.862	0	40	KHAB	
CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409144254	JAYXXKGXTKSLNG-CJJGVWJISA-N	550.640	3.619	0	40	KHAB	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c2=O)=N1	409173839	KSTMBCOOLRDHHJ-WWFXOLRUSA-N	580.106	3.841	0	40	KHAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)c3ccc4nn[nH]c4c3)C2)cc(C)c1Cl	585285151	CQKLQDJBDPKVGG-MUUNZHRXSA-N	540.064	3.903	0	40	KHAB	
O=C1CN(C(=O)CCc2cccnc2)CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](Cc2ccccc2)N1	643557346	YVZVDNTYFNYZIU-RUZDIDTESA-N	549.071	3.826	0	40	KHAB	
Cc1nc(CCC(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cc([C@@H]2CCCN(S(C)(=O)=O)C2)n1	643559287	BUFCIQZIXGMBJR-HHHXNRCGSA-N	625.836	3.777	0	40	KHAB	
O=C(c1cnc(N2CCOCC2)nc1)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1	643568039	IQODYCIJICTDLK-RRPNLBNLSA-N	512.658	3.804	0	40	KHAB	
COc1ccc(C)c(NC(=O)CN2CCC3(CC=CCCOc4ccccc4C(=O)NCCCNC3=O)CC2)c1	2037879739	NDZRGFDDLLWNIK-UHFFFAOYSA-N	548.684	3.689	0	40	KHAB	
COc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2COc3ccccc3O2)cc1OC	2971199	CAJOSJXJYFNTIH-FQEVSTJZSA-N	547.633	3.705	0	40	KHAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCC(C)C)c1ccc(O)cc1	6860609	LUKCCXHRYOPVNO-QFIPXVFZSA-N	509.632	3.643	0	40	KHAB	
CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(S(=O)(=O)N2CCCCCC2)cc1	6878490	IHPQMAVUCSENDX-UHFFFAOYSA-N	506.679	3.717	0	40	KHAB	
CCOC(=O)Cn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21	8683974	LAXBHBKEMGSTHW-FVDSYPCUSA-N	552.659	3.931	0	40	KHAB	
O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(Br)cc2)N1[C@@H]1CCS(=O)(=O)C1	12062818	YZEGCSMXFBVDBZ-KDOFPFPSSA-N	508.777	3.941	0	40	KHAB	
COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(Br)cc1Cl	12662120	PNYXDELSVXODEJ-XOBRGWDASA-N	509.740	3.918	0	40	KHAB	biogenic
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(NC(C)=O)cc2)cc1Cl	20006406	GIYKDHRXKDKHHB-JOCHJYFZSA-N	501.992	3.835	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccc(C)cc2)c1	20060914	ULIVHSBQAJOYFE-UHFFFAOYSA-N	527.618	3.695	0	40	KHAB	
CCOc1ccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1OC	38772338	MVAAPTOAQRGHDM-DEOSSOPVSA-N	502.677	3.817	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)Cc2ccc(Br)cc2)cc1	59837738	LZMXFVBLIWBZGJ-UHFFFAOYSA-N	594.553	3.515	0	40	KHAB	
COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(Br)cc4F)n3N)[nH]n2)cc1	97990122	AFYIZQWLHCUKAN-UHFFFAOYSA-N	518.372	3.690	0	40	KHAB	
O=CN1[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)N(C=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	98000120	BTHRYXNUMUJABY-LPOKLPNDSA-N	622.586	3.649	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1C	100284986	KZDKEYZSICFVRL-XMMPIXPASA-N	529.622	3.851	0	40	KHAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(C)o2)c1	100324652	BTSBZTUFBALXSV-JOCHJYFZSA-N	537.573	3.578	0	40	KHAB	
Cc1cc(I)cnc1NC(=S)NC(=O)c1cccc(I)c1	100371109	UJYSTROYYQXIQV-UHFFFAOYSA-N	523.137	3.726	0	40	KHAB	
CC[C@H](Cn1nc2c(C)cc3ccccc3n2c1=O)NC(=O)N[C@H](CC)Cn1nc2c(C)cc3ccccc3n2c1=O	100483252	VSIDDZPECPJYSJ-DNQXCXABSA-N	566.666	3.785	0	40	KHAB	
COc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(c6ccc(F)cc6)C(=O)[C@H]45)[C@H]23)ccc1O	100922747	PSDSREDZYQAEKL-LHVQMJAHSA-N	524.595	3.968	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc5c(c4)OCCO5)c(=O)n32)cc1	101524244	JCWSUQSOPYHYKB-CSJROMOCSA-N	539.613	3.654	0	40	KHAB	
C[C@@H](NC(=O)COC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O)[C@H]1C[C@H]2CC[C@H]1C2	110563077	PWSIAHNJPUQWRA-NARAOEGZSA-N	507.008	3.944	0	40	KHAB	
O=C(O)c1cc(NC(=O)c2ccc(N3C(=O)c4ccc(C(=O)Nc5cc(C(=O)O)cc(C(=O)O)c5)cc4C3=O)cc2)cc(C(=O)O)c1	150397525	HAKQPTUIXXRMLM-UHFFFAOYSA-N	637.513	3.785	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222509623	OIFVPZNIDDSPPX-DEOSSOPVSA-N	576.488	3.740	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222581685	NEZJQYUCPSZFRQ-SANMLTNESA-N	525.646	3.758	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	222837772	WSIVKKKQZGPOBT-FQEVSTJZSA-N	527.618	3.501	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H](C)C(=O)NCc2ccccn2)cc1	222952373	IKPOPMWCBRJJTF-HSZRJFAPSA-N	564.708	3.541	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223125692	VJWJIUKKISBUQR-KRWDZBQOSA-N	520.866	3.966	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223151832	HVSJDNKRODOXOB-OAQYLSRUSA-N	524.083	3.837	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224060623	QGCHJXCNZKQZSA-XMMPIXPASA-N	545.702	3.728	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)s1	224175167	ZWRKUBFSUMTLCQ-UHFFFAOYSA-N	527.049	3.599	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1C	224684551	JIYWXEBNPAZRKG-FQEVSTJZSA-N	503.640	3.685	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224750670	SXVDUFPFHHHWKM-DEOSSOPVSA-N	505.656	3.788	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224891143	OETOWCBQJFJVPC-DEOSSOPVSA-N	517.692	3.658	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224979148	JAOHUNHHRNHUHA-RUZDIDTESA-N	551.640	3.525	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224994856	KWFUUVRIRMLRTD-JOCHJYFZSA-N	643.759	3.868	0	40	KHAB	
CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)no1	225350709	QTLQLMZJPZPFFH-NRFANRHFSA-N	500.621	3.904	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225398315	CUGVAPYTFNWPQH-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	225448300	GOLXHXVKLZSKRR-VWLOTQADSA-N	501.693	3.917	0	40	KHAB	
CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)N3CCC[C@@H]3C(=O)O)S2)cc1	252498418	RBOUEFLRNOSMPT-TZRRMPRUSA-N	534.638	3.872	0	40	KHAB	
CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@H](CC(=O)O)C(=O)O	253388260	GQCJWFPDXATUKS-TWSRFMGQSA-N	747.876	3.771	0	40	KHAB	endogenous,in-man
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	261126050	ZZFOYKPTUZCGSF-ROUUACIJSA-N	566.518	3.750	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C)cc1	408619546	IXPDFFCKOJTNJJ-UHFFFAOYSA-N	526.611	3.671	0	40	KHAB	
CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)cc1	408637707	NLOZUGWNDBDEQF-LJQANCHMSA-N	521.547	3.923	0	40	KHAB	
Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1	408658323	QWSKPBUFNJPPKL-NRFANRHFSA-N	519.985	3.842	0	40	KHAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704137	KCRADZFURDSEKV-INIZCTEOSA-N	566.057	3.705	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C\c3cccc(OCC(=O)O)c3)c2=O)=N1	408829103	NTVXGLLCUKUFAD-QDNAUZDWSA-N	615.502	3.813	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	408844414	IHWURYOHVOBZJY-QCHPHUCNSA-N	543.041	3.953	0	40	KHAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n21	408950558	TWMOJWXAMJMLSS-ZRELAVNMSA-N	527.440	3.958	0	40	KHAB	
CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409094183	CRTYTKBUDLDZBD-OGRZUZBBSA-N	535.666	3.520	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)S(=O)(=O)c1ccccc1	409262474	HGCZJWSATNGWCK-UHFFFAOYSA-N	545.683	3.950	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)sc2c1CCCC2	409392176	PXEOSGLVQSXCLW-UHFFFAOYSA-N	554.698	3.722	0	40	KHAB	
Cc1ccc(OCC2(O)CCN(Cc3ccc(OCCCN4C(=O)NC(C)(C)C4=O)cc3)CC2)c(C)c1	585280797	SNRBZHREVWHONR-UHFFFAOYSA-N	509.647	3.809	0	40	KHAB	
Cc1ccsc1S(=O)(=O)N1CCC2(CC1)O[C@@H](C(=O)Nc1ccc(Cl)cc1)Cn1ccnc12	2055794510	WPCNBHPVUFWNEI-GOSISDBHSA-N	507.037	3.624	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC3CCCCC3)c3ccco3)n2)o1	888338	PIMSQMCHPWBMRL-SANMLTNESA-N	546.584	3.782	0	40	KHAB	
COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(C(C)=O)cc3)c(=O)[nH]c2c1	917035	WTZCYZZGHOVEHL-UHFFFAOYSA-N	520.563	3.859	0	40	KHAB	
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4ccc(F)cc4)CC3)cc12	1382038	NUJKTTIKIJAWNC-SANMLTNESA-N	513.577	3.823	0	40	KHAB	
O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1	2639229	HZPLMBGELTZYDE-UHFFFAOYSA-N	562.829	3.946	0	40	KHAB	aggregator
CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1	6601579	UCWNANRHJVEMSV-JOCHJYFZSA-N	507.616	3.670	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)cc1	7060915	IOAGKGDPJBYDDO-BVAGGSTKSA-N	564.643	3.615	0	40	KHAB	
CN1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)(N(Cc2ccccc2)C(=O)CN2C[C@@H](c3ccccc3)NC2=S)CC1	8695937	QSIANUOVRVWWLA-HKBQPEDESA-N	626.827	3.886	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1cccs1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	9193829	UBRPSXKJXKOMSU-CPJSRVTESA-N	507.591	3.697	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2F)cc1	9968776	IZLLPYDMOMRDDX-UHFFFAOYSA-N	508.575	3.766	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F	12483150	OJYUZZFUJRACPA-HFJWLAOPSA-N	505.525	3.779	0	40	KHAB	
COc1ccc(CC(=O)NCCC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1	12540586	LTMQNHTYWWUKSM-UHFFFAOYSA-N	508.640	3.597	0	40	KHAB	
CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccncc2)cc1	13031088	YJJWHDRGRIUPJR-MHZLTWQESA-N	513.602	3.722	0	40	KHAB	
CCOc1ccc(NC(=O)[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C(C)C)cc1	13749462	AMQAAAWKNXTYMV-DEOSSOPVSA-N	501.649	3.574	0	40	KHAB	
CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)c1cn(C)c2ccccc12	20416230	NWLATSUKIHOSPY-UHFFFAOYSA-N	501.609	3.870	0	40	KHAB	
COc1ccc(OC[C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1	20482355	PUTRCVDXWCCSFV-QGZVFWFLSA-N	525.465	3.583	0	40	KHAB	
COc1ccc(-c2noc(Cn3c(=O)c4ccccc4n(CC(=O)Nc4ccc(C)cc4C)c3=O)n2)cc1	21873895	CSXPWECVSBFKKM-UHFFFAOYSA-N	511.538	3.526	0	40	KHAB	
O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)Nc1ccc(Br)cc1	32640200	WLVGSXGHTIPVHE-SJORKVTESA-N	514.854	3.816	0	40	KHAB	
CC(C)CNC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nn(Cc4cccc(Cl)c4)c(=O)n3c2c1	64588047	ZJHKKJLWMOXARM-UHFFFAOYSA-N	516.001	3.947	0	40	KHAB	
COc1ccc(OC)c(/C=C/C(=O)NCCN2C(=O)S/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)c1	97980221	ZXJGDXXBTDWLAQ-OAYMULHASA-N	528.583	3.596	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2-c2ccccc2OC)cc1	97985073	KWTICYZUONWSGF-UHFFFAOYSA-N	678.793	3.898	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1OC	100276512	VXNKSHNJIXIXNO-NDEPHWFRSA-N	588.621	3.508	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1Br)[C@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	101494583	FAWWRWIMNMAXFV-HZTMJRFTSA-N	553.416	3.989	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(CCNC(=O)CCc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)CC1	101533477	SUTNZXXQBDQPIW-UHFFFAOYSA-N	564.134	3.923	0	40	KHAB	
CC(C)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	102245687	XRUKEHGUQKUWGF-SSEXGKCCSA-N	567.734	3.873	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105497326	IMWXKAMLDQAALG-IZBTWGKQSA-N	601.475	3.503	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222626880	QLDJFASNBSPFJA-HXUWFJFHSA-N	542.471	3.686	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	223023644	FKHPWBDSTZHECG-GOSISDBHSA-N	538.508	3.892	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223162876	VLHAIGJXLLOXTN-QZTJIDSGSA-N	554.507	3.556	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	223207385	PTQOMFKWIUCRAP-VWLOTQADSA-N	571.671	3.900	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223216915	PDWVINXVDZQRHC-SANMLTNESA-N	601.697	3.990	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224041002	MCNOQMKBBNLLIY-NRFANRHFSA-N	545.702	3.726	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224627335	CCMQJUBFVDZQDL-HSZRJFAPSA-N	517.692	3.618	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224651511	FWONGVZUMUTICO-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3cccc(CN4CCCCC4)c3)Oc3ccccc32)cc1	224684642	OENODSFHBUOEIO-NDEPHWFRSA-N	535.666	3.954	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(CN(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)s1	224713900	JDBBOHXNFPHMKU-UHFFFAOYSA-N	520.658	3.639	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	224714332	BHVGZMHDEHTAGM-QFIPXVFZSA-N	508.084	3.994	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1	225414167	SMGLUTGJWYHZLF-OAQYLSRUSA-N	511.619	3.801	0	40	KHAB	
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1NS(C)(=O)=O	225476090	FIJZLLRCYUDGKK-RPBOFIJWSA-N	534.667	3.884	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	225687620	ZGWHXYSNQRRILB-QGZVFWFLSA-N	514.475	3.744	0	40	KHAB	
CCc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225697155	YXJJUXVGCYPGRZ-QFIPXVFZSA-N	501.693	3.780	0	40	KHAB	
CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CCCN(C(=O)Cc3ccccc3Br)C2)CC1	257261181	LGBPOTKNSVHWPB-MHZLTWQESA-N	546.481	3.983	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)c(OC)c1	260923490	IGMRCYDIGWSOSO-MUUNZHRXSA-N	581.735	3.882	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260940545	IRBYZJLGELITRM-REWPJTCUSA-N	533.691	3.500	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260990319	PUECAVRQMYRIDI-PXDATVDWSA-N	517.692	3.882	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261049489	ZVSLLQQUTWZUKG-GCJKJVERSA-N	554.109	3.845	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	261077193	QRNWFBNZYRUABK-OALUTQOASA-N	509.619	3.843	0	40	KHAB	
Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)CC2)c1C	408593407	NNPXGQLMRMFLFV-UHFFFAOYSA-N	520.493	3.815	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3ccc(C)cc3C)n(NC(=O)C(=O)NCc3ccc4c(c3)OCO4)c12	408611398	WCSIRWMXGMALHK-UHFFFAOYSA-N	514.538	3.634	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl	408702590	MSPWKWNIATUMQG-UHFFFAOYSA-N	508.040	3.779	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@H]1c1cccc(OC)c1	408830034	RLTJXYOXBFDXKE-VZIOXZNFSA-N	513.015	3.859	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(I)c1OCC(=O)OC	409023473	NNTLYZKIIXPSCN-RIYZIHGNSA-N	505.330	3.686	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409109464	FKMHFWURRGPSBL-GOBJLOIFSA-N	588.867	3.545	0	40	KHAB	
COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(C)cc4C)cc3)C2)cc1	409150883	FJKWSAGXPNHMLT-QFIPXVFZSA-N	501.583	3.999	0	40	KHAB	
O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccnc1)c1ccc(Cl)cc1	409374974	CKQZAHRFLNIWGW-RTBURBONSA-N	503.294	3.863	0	40	KHAB	
CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)c2c(-c3ccccc3Cl)noc2C)CCCCOC[C@@H](O)[C@H]1O	643551609	ZWVSBRZCMDBUIA-CBFLWWMCSA-N	580.122	3.556	0	40	KHAB	
O=C(c1ccncn1)N1CCCCC2(COc3cccnc3)CCN(CC2)C(=O)c2ccccc2OCC1	643580722	PAXUUVHMSPSVGQ-UHFFFAOYSA-N	515.614	3.878	0	40	KHAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc3c(c2)C[C@H](C)O3)CC(=O)N[C@H](CC(C)C)C(=O)N1C	643584277	KZODKWAQXCXILN-LBDANMEMSA-N	606.764	3.611	0	40	KHAB	
COc1cccc(N2CCN([C]3N=c4c(F)cccc4=C(CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1	1560408823	PVDZGMSMRGHWAR-UHFFFAOYSA-N	571.551	3.854	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)C2(CC=CC[C@H]3COCC[C@H]3NC1=O)CCN(C(=O)CCc1ccccc1)CC2	1615125029	ZAJOGJIDXSSMCO-NXCFDTQHSA-N	509.691	3.630	0	40	KHAB	
CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCNC(=O)CNc4cccc5c4C(=O)N([C@@H]4CCC(=O)NC4=O)C5=O)CC3)cc2)ncc1Cl	1775962654	YNGWQHGVASHCBK-PGUFJCEWSA-N	931.473	3.584	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2\N=C(c3ccco3)OC2=O)cc1OCC	679168	XMZDUBYVJSJPJX-ZROIWOOFSA-N	511.268	3.569	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(Cc2cccs2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1	927861	PIGSVABXJBKWLH-UHFFFAOYSA-N	502.600	3.844	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C)C2	1917164	UDZNQHUOFSQHNN-OYHNWAKOSA-N	526.611	3.852	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1ccc(SC)cc1	2156913	RIUJPXNAPVQPIW-JUTHHCEFSA-N	508.621	3.557	0	40	KHAB	
CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCCC2	6878318	RIVDRXGBLUYAHL-UHFFFAOYSA-N	501.634	3.656	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(C)cc2)C(=O)Cn2nnc3ccccc32)cc1	9193845	XLCQCFRDJTULGG-SVEHJYQDSA-N	527.625	3.814	0	40	KHAB	
CCOCCCNC(=O)[C@H](c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnccn1	9601400	SLWZMWHAYMCWHI-DEOSSOPVSA-N	510.978	3.785	0	40	KHAB	
O=S(=O)(c1cccc(-c2nn(CN3CCC(Cc4ccccc4)CC3)c(=S)o2)c1)N1CCOCC1	12619226	WFGBAYHTKFRLNM-UHFFFAOYSA-N	514.673	3.806	0	40	KHAB	
CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n(-c2ccccc2)n1	14361476	KXEWZDNHTYUYOY-UHFFFAOYSA-N	510.616	3.750	0	40	KHAB	
Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1	20097761	XKPHIGGGQPIPFV-USXNREEHSA-N	504.052	3.816	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(O)c(OCC)c4)c(=O)n32)cc1	33624154	GMPMNJMEMHDDAS-XSZPGNIMSA-N	522.623	3.690	0	40	KHAB	
CC1(C)[C@@H](OC[C@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)[C@@]2(C)CC[C@@H]1C2	37530408	CMNNHTKQYWQTPY-BJZBFFFZSA-N	519.686	3.646	0	40	KHAB	
CCSc1nc2c(s1)c(=O)n(-c1ccc(C)cc1)c(=O)n2CC(=O)Nc1cc(OC)ccc1OC	49004101	JXXFXIYHQHBZBS-UHFFFAOYSA-N	512.613	3.685	0	40	KHAB	
CN(Cc1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)no1)c1ccccc1	67878773	OHTXXRSKDWVRLM-GOTSBHOMSA-N	542.684	3.976	0	40	KHAB	biogenic,in-vitro
CCOc1cc(/C=C/C(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)ccc1OCC(C)C	89990997	DBMQXQMVHQLVDN-PKNBQFBNSA-N	505.637	3.661	0	40	KHAB	
O=C1N=C(O)[C@@]2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C(=O)N1c1ccc(F)cc1	97956760	LZYQCGGBEZLGIB-IRPSRAIASA-N	528.540	3.911	0	40	KHAB	
CCOC(=O)c1nnn(CC(=O)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccccc2)c1C(=O)OCC	98045946	VOPRHVBZKLKKSZ-HXUWFJFHSA-N	554.401	3.772	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	100238013	JLEBEJBLYPAJAV-VXBWEVHPSA-N	598.677	3.886	0	40	KHAB	
Cc1ccc(C)c(N(C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC2CCCCC2)c1	100294599	MSBCWBGAOCRHJY-MRYREAQLSA-N	541.670	3.590	0	40	KHAB	
CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CCOC)cc1	100873188	VPDVUJHSDFMOES-IZHYLOQSSA-N	505.662	3.910	0	40	KHAB	
COC(=O)[C@@H](CCSC)NC(=O)CCCNC(=O)c1nc(SCc2ccccc2Cl)ncc1Cl	101429428	RAZDPIPMJLRZCV-QGZVFWFLSA-N	545.514	3.997	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1Br)[C@@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	101494587	FAWWRWIMNMAXFV-OODISRMCSA-N	553.416	3.989	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccc(C(F)(F)F)c2)cc1	101630220	HRQOUEWVFPBALH-UHFFFAOYSA-N	597.637	3.869	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(C)c1	103092154	RVMPIVXNDRLEAE-UHFFFAOYSA-N	573.693	3.767	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	163638666	QPCMHBYWSDHCBX-LYFUXTGPSA-N	732.334	3.730	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222510743	KDMFEUMCMOXNMX-XMMPIXPASA-N	565.589	3.997	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222548649	LKFKCQIIDVROBJ-FDDCHVKYSA-N	524.083	3.691	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCCC(C)C)cc1	222872982	BFFIVLKLAQCZEK-FQEVSTJZSA-N	505.656	3.636	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223114660	MRYOMFBNPIJZRN-SANMLTNESA-N	565.692	3.738	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223170332	XQRCLCDNIXCSKI-LJQANCHMSA-N	520.866	3.966	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223297919	NVDMEJRNYFJYFW-HXUWFJFHSA-N	514.475	3.930	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	224062233	JRDWSXUDLWMENA-QFIPXVFZSA-N	525.646	3.925	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224088327	ULGDBYBQAOAIPU-LJQANCHMSA-N	506.068	3.625	0	40	KHAB	
O=c1sc2cc(S(=O)(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2n1Cc1ccccc1Cl	224351611	FLVCQSUNPISAKD-UHFFFAOYSA-N	608.163	3.907	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224589269	QKLSOPPYKIMRQA-RUZDIDTESA-N	533.691	3.584	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	225481792	GAYVFJOVWCNUQB-IBGZPJMESA-N	574.497	3.816	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225717254	CZIAAQQBGPCQBP-DEOSSOPVSA-N	503.665	3.573	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)c2)n1	226077283	HFNHGVLXAVJUCH-QGZVFWFLSA-N	531.432	3.547	0	40	KHAB	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2C1	253370856	XGWYBQCOZNQQHX-UQXACVBFSA-N	620.824	3.640	0	40	KHAB	biogenic,in-vitro
O=C(CN1CC[C@@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	257221000	DNDJQRIOYYBHBK-IAPPQJPRSA-N	527.687	3.640	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	260909199	FPGVXVLXKUIFEV-OFVILXPXSA-N	517.692	3.818	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1OC	260915049	RKYAOWLOZHLBKJ-QGZVFWFLSA-N	574.527	3.966	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260939079	ZPULLYOXIUQVMC-RUZDIDTESA-N	501.693	3.903	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	261041591	YQSIEPXPHRBDQF-BWKNWUBXSA-N	517.692	3.964	0	40	KHAB	
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@H](n2cc(Br)c3c(N)ncnc32)[C@@H](O)[C@@H]1O	306122913	IQCKJUKAQJINMK-VBZBYZBJSA-N	618.577	3.615	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)cc1	408542902	BCMZFILARGLEOX-GOSISDBHSA-N	517.629	3.679	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)c2ccc(F)cc2)cc1	408547379	IZHNLQCBGDXMPA-UHFFFAOYSA-N	527.618	3.777	0	40	KHAB	
COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2)cc2cc(Br)ccc21	408578237	KJNTYWMRWAGHRI-UHFFFAOYSA-N	552.223	3.641	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	408701703	DELSCISUGZLXSS-UHFFFAOYSA-N	510.996	3.961	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408725726	JEGNJPRUODDQRS-IDQDRXHYSA-N	685.334	3.888	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OCC	408739098	TVQWBEBZJSKHIM-CVGPFBNFSA-N	587.492	3.977	0	40	KHAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(O)c(OC)c4)c(=O)n32)c1	408770594	ZHTPGVDGAVBPHB-RISWYLRJSA-N	527.602	3.597	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409172437	IAOLJRCITWHFNO-UHFFFAOYSA-N	518.632	3.923	0	40	KHAB	
COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccc(OC)c(OC)c3)cc2)cc1Cl	409205750	SXVBBMIKDXTHPA-UHFFFAOYSA-N	535.018	3.904	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Cl)n2CC)c1	409341591	FNJFDQDZJHLESW-UHFFFAOYSA-N	501.996	3.789	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3n[nH]c4c3CCCC4)CCO2)C1=O	643555864	GJHYOBWLYVIPQK-LJAQVGFWSA-N	508.663	3.934	0	40	KHAB	
CC1=CCCC2(CCN(C(=O)CCNC(=O)c3cccnc3)CC2)CNC(=O)c2ccccc2OCC1	2037880248	YYSJGJIABPQYCN-UHFFFAOYSA-N	504.631	3.749	0	40	KHAB	
CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12	2201804	FRTLUKMXPFRRIC-RDJZCZTQSA-N	521.165	3.509	0	40	KHAB	
O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)N2CCN(c3ccccc3)CC2)c1=O)NCc1ccccc1Cl	4790145	JNOBJQKPCFSTNJ-UHFFFAOYSA-N	588.108	3.652	0	40	KHAB	
O=C(NC1CCCC1)[C@H](c1ccncc1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6446180	BTVGRUKPRKTCPB-SANMLTNESA-N	513.577	3.703	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@@H](C(=O)NCCC(C)C)c1ccc(F)cc1	6600130	VJNJKCGNVFKFJU-RUZDIDTESA-N	528.604	3.777	0	40	KHAB	
COc1cccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)c1	9445918	SBKIZCQGSZNPTA-UHFFFAOYSA-N	503.507	3.880	0	40	KHAB	
COc1cccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2cc(C)ccc2OC)c1	10300120	JWVPOLUVLVZFPM-UHFFFAOYSA-N	527.618	3.695	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccc(OC)c1OC)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13024033	DPIPGUJHSAEXCF-UQBPGWFLSA-N	523.634	3.502	0	40	KHAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1	32966553	GIKOCHQHOCASCD-UHFFFAOYSA-N	521.945	3.523	0	40	KHAB	
CCOc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(F)c5)sc4n3)CC2)cc1	35447124	BCSXIHGHTBGBMA-UHFFFAOYSA-N	508.579	3.706	0	40	KHAB	
O=C1NC(=O)[C@@](Cc2cccc3ccccc23)(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(=O)N1Cc1ccccc1	70670218	VTGBWQUPDWFOIK-YPESTHEKSA-N	560.654	3.928	0	40	KHAB	biogenic
COc1ccc([C@@H](CC(=O)N2CCN(C)CC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc1O	97971988	LPZNSAKESXBWDU-HXUWFJFHSA-N	530.577	3.881	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	100718246	NBLHNPNKDPJYNW-LYRGBEMXSA-N	541.025	3.776	0	40	KHAB	
Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(C)n1C[C@H]1COc2ccccc2O1	102916930	JKOPSVGHBDOLMD-QFIPXVFZSA-N	538.622	3.769	0	40	KHAB	
COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)c1	138804929	XYMPGDXNCNDAJA-HNNXBMFYSA-N	505.365	3.618	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br	197652035	MEDJOFONKIFGPO-SXGWCWSVSA-N	538.217	3.924	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c2ccc(F)cc2)cc1OC	197950041	CPDAVIUWTNNTEX-UHFFFAOYSA-N	629.692	3.885	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223509419	CESKLAUGPVGLHV-OAQYLSRUSA-N	533.691	3.584	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223707883	FTTZPVQSSIZJEY-INIZCTEOSA-N	544.899	3.730	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCC1	223768631	PAVSMHMDTFNDNF-IBGZPJMESA-N	506.068	3.891	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223771642	STKJFVQQFHNYBE-JOCHJYFZSA-N	512.047	3.969	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224073564	SKPBGXNIWQBVHW-JOCHJYFZSA-N	613.733	3.512	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224192060	GVARRHVPFZOTQD-SFHVURJKSA-N	512.047	3.743	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	224544153	XPHOUBXGEWPUOQ-RUZDIDTESA-N	529.703	3.944	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224892361	BCIHEIUTCPPRPK-INIZCTEOSA-N	560.500	3.720	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225126487	IIKMORVGJYLOSI-FGZHOGPDSA-N	517.692	3.882	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	225396574	RYVUPIDOVJSBBQ-GOSISDBHSA-N	518.010	3.838	0	40	KHAB	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O	248333471	KEOITPILCOILGM-TTZZJRNJSA-N	750.967	3.521	0	40	KHAB	biogenic
COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)c(OC)c1	408671430	YBUPOIQOKDEOED-LBPRGKRZSA-N	500.857	3.911	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)cc2)cc1	408677602	AYZXSOJSZHBPBH-VXWZWFMZSA-N	504.539	3.751	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccs1	408773787	JEXSDYANNSSZOK-DPWKNNTCSA-N	549.468	3.640	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cccc(O)c3)c2=O)=N1	409037489	CTHQIKQGIAKADJ-FJWZAKCXSA-N	513.015	3.946	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Br)cc2)CC1	409197441	FKVORKBUBQIIMO-UHFFFAOYSA-N	558.882	3.594	0	40	KHAB	
O=C(COc1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1Br)N1CCOCC1	409380279	AYHIRXCNTHRHOP-MOSHPQCFSA-N	517.401	3.923	0	40	KHAB	
CC(=O)N[C@@H]1[C@H](Sc2nnc(COc3ccc(C(C)(C)C)cc3)n2-c2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	504735719	BYJOESPFYGWQPX-MSRGAWBBSA-N	668.769	3.892	0	40	KHAB	biogenic
Cc1onc(C(C)C)c1C(=O)N(C)CCC[C@H]1C(=O)N(C)CCCCc2ccccc2OCC(=O)N1C	643560187	BMICOYGLDCJMQZ-QFIPXVFZSA-N	512.651	3.659	0	40	KHAB	
COCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)c3ncccn3)Cc3ccccc31)N2Cc1ccccc1	643578101	FMRLHLADVJFJFJ-FTJBHMTQSA-N	513.642	3.925	0	40	KHAB	
CCCCN(C(=O)CSc1cc(C)c2ccc(OC)cc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	3365589	LRQQWHHJRMQEOO-UHFFFAOYSA-N	533.654	3.958	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1	9764100	ZMABPYCWKXDUOB-UHFFFAOYSA-N	500.598	3.565	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)o1	12472795	ZOBDVCBPEHBRRU-QFIPXVFZSA-N	503.584	3.739	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)c1	12483515	VHWXWVRLWWPVEI-LVXARBLLSA-N	519.627	3.567	0	40	KHAB	
Cc1ccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)c(C)c1	12709732	JYSDLPOYPFWLPB-KSLSGZMSSA-N	501.624	3.610	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cc(C)ccc4C)CC3)cc2c1	19941428	CTAIOFDNVBLZDR-YWEHKCAJSA-N	527.673	3.784	0	40	KHAB	
CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)[C@H](CC)c3nnnn3CCc3ccccc3)cc2c1	20109380	HROQOGUVYAGQEP-MUUNZHRXSA-N	529.689	3.605	0	40	KHAB	
COc1ccc(C(=O)NC(=S)Nc2ccc(I)c(C)n2)cc1Br	22830133	FUZJJQNUPIDUCW-UHFFFAOYSA-N	506.163	3.893	0	40	KHAB	
CCN1CCN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1	25767208	WXSIUXFCZFWZGA-UHFFFAOYSA-N	500.448	3.670	0	40	KHAB	
CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1	57641045	BFNYWBXDDLRQNE-ZCYQVOJMSA-N	506.582	3.843	0	40	KHAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)S(C)(=O)=O)cc1	59886767	WUDGAWPTYOQAOC-INIZCTEOSA-N	538.047	3.943	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cc(Cl)ccc1Cl	60060942	GKIPXQQWZPTNGU-UHFFFAOYSA-N	529.427	3.594	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(Cc4cc(OC)ccc4OC)CC3)c2)cc1	72136660	SXACLVHREFFFMG-UHFFFAOYSA-N	539.654	3.780	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1	100335455	FJHBXEYTNPXPPV-RNWIMVQKSA-N	557.607	3.628	0	40	KHAB	
CCCCOc1ccc(N2C(=O)C[C@@H](N(O)[C@@H]3CC(=O)N(c4ccc(OCCCC)cc4)C3=O)C2=O)cc1	101025773	ILABNMQRQHMWEU-DNQXCXABSA-N	523.586	3.700	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)sc2c1CC[C@@H](C)C2	102778061	JFXQBLBLCJIELS-YVHKJVDXSA-N	550.699	3.923	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1OS(=O)(=O)c1ccccc1	106757890	WLVJMLXVNDUQNR-QNGOZBTKSA-N	516.597	3.512	0	40	KHAB	
Cc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1	222543292	FZGWTRUBLIVFKV-MHZLTWQESA-N	561.704	3.942	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222956988	IIHYHKRFLWFCOI-CQSZACIVSA-N	537.963	3.817	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223037204	AQZPJGQEKRARFY-RUZDIDTESA-N	553.681	3.761	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223078667	UTJCQURGTKBZPD-QHCPKHFHSA-N	516.708	3.558	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1	223971121	YQDYUAFIITZEMW-JOCHJYFZSA-N	553.681	3.843	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224090690	UUCSETUUOYLAMF-LJQANCHMSA-N	550.519	3.734	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224303576	FUCNBIUWGHDLOA-SANMLTNESA-N	585.698	3.775	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](CC)C(=O)NC1CCCC1)S(C)(=O)=O	224381154	AYNJENXYECOGTN-QHCPKHFHSA-N	533.666	3.857	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224540113	OFQKCELUZVDRAS-SANMLTNESA-N	581.691	3.605	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	224669295	BJAZWWYTMIAHKU-GOSISDBHSA-N	512.047	3.967	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224987784	BLRUDACGOQGMEX-FQEVSTJZSA-N	503.640	3.500	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225225326	YWYRIIZCWBVDMD-SFHVURJKSA-N	571.513	3.535	0	40	KHAB	
Cc1cc(OCC2(CC(=O)N3CCN(C)CC3)CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)ccc1Cl	257207972	BKDUNJXYFUSMPG-UHFFFAOYSA-N	556.075	3.941	0	40	KHAB	
COc1cc(OC)c(S(=O)(=O)N2CCC[C@@](COc3ccc(Cl)cc3)(CC(N)=O)C2)cc1Cl	257275113	NNYLFSVXONMTGJ-JOCHJYFZSA-N	517.431	3.736	0	40	KHAB	
O=C(CN1CC[C@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	257289850	QAKZBRNNUUBOIC-IXCJQBJRSA-N	527.687	3.640	0	40	KHAB	
CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N1CC[C@@H]2O[C@@H]3c4cc(Cl)ccc4OC(C)(C)[C@H]3C[C@@H]2C1	257304054	SJWXERJZXOPKMS-JYTXLUNMSA-N	522.042	3.574	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)C1	408587805	CHGGPANJERMJQR-FSNDINTDSA-N	518.079	3.607	0	40	KHAB	
CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408677640	BBDQILDJOCMMMD-RZDFJLBCSA-N	502.611	3.936	0	40	KHAB	
CCOC(=O)COc1cc(Br)c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408950587	TYRMTWHXFFNOTG-GRXWAMFVSA-N	675.554	3.529	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4ncccn4)o3)c(=O)n2[C@H]1c1ccccc1OC	409102301	RRRKHLPOAHOFSF-RTWFUWSXSA-N	561.689	3.646	0	40	KHAB	
CCn1c(CNC(=O)COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ncc(C)s1	409159220	VITLBBFKMIAVER-UHFFFAOYSA-N	502.666	3.921	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1	409249024	MJUHHAGXHGMKOF-LICLKQGHSA-N	553.328	3.759	0	40	KHAB	
O=C(c1ccc(Cl)cc1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578223	ROEQPGPORHRUIB-IZZNHLLZSA-N	529.077	3.904	0	40	KHAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)N(C)CCOc2ccccc2)NC(=O)c2ccccc2OC[C@H](CC(C)C)N(C)C1=O	643578901	KTRDHWBYHUEHQN-WIRXVTQYSA-N	594.753	3.509	0	40	KHAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3cccc4ccccc34)[nH]c2=O)cc1OC	2712597	STUUOKZWTFZMKF-UHFFFAOYSA-N	505.556	3.506	0	40	KHAB	
O=C(C[C@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O)NCc1ccco1	2967900	USFUOBDYBGEDJU-HXUWFJFHSA-N	546.996	3.539	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1	6462022	FSDSUCBIWKLVKY-HXUWFJFHSA-N	513.595	3.665	0	40	KHAB	
COc1ccc(CC(=O)Nc2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)Nc4ccc(OC)cc4)C2)C3)cc1	8300384	JTGROGRSWWBHTH-VQTJNVASSA-N	502.571	3.698	0	40	KHAB	biogenic,in-vitro
Cc1ccc(CN(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	8829256	PONOHZQTZBEKML-JYFHCDHNSA-N	505.640	3.852	0	40	KHAB	
COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)ccc1OCCC(C)C	12062812	AQHPAHVQQPAUIK-UUOWRZLLSA-N	511.596	3.959	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)c1	12600019	UMFDPGJJGZUTAI-HYBUGGRVSA-N	503.646	3.902	0	40	KHAB	
Cc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2cc1C	19940785	GLUHMKOXELFWFB-VWLOTQADSA-N	515.618	3.777	0	40	KHAB	
O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCCN2CCOCC2)cc1)N1CCCC1	27020354	FSNNFFCYMNFKHX-RQZHXJHFSA-N	512.701	3.956	0	40	KHAB	
Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1	70687802	UMWMGHMFFNFXNI-SANMLTNESA-N	561.683	3.906	0	40	KHAB	biogenic
CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)c1	97980400	WOHQCCAOSDBIHL-IWIPYMOSSA-N	565.629	3.707	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(NC(=O)c3cccs3)C2=S)cc1	98005997	FQXWWQULJPHMOT-LJQANCHMSA-N	540.598	3.740	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccc(F)c(Cl)c2)cc1OC	100413097	MQAUEGJMFGNOJT-BCHFMIIMSA-N	574.005	3.889	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)[C@H]1CCCCN1S(=O)(=O)c1ccccc1	103024318	VTQYXLZEXHUYQJ-DXAMHKDYSA-N	534.059	3.736	0	40	KHAB	
C[C@@H](OC(=O)c1oc2ccccc2c1CSc1nnc[nH]1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	103054811	ZSHIBPTYCVZWGP-OAHLLOKOSA-N	579.620	3.618	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	215951134	KGWCYRWAXDJZJZ-UHFFFAOYSA-N	591.708	3.542	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	222410253	CZRYIJLFNVKBRL-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	222455109	MOKRPWPZJIZUTE-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222516156	WSBPQAZQZRCHAC-XMMPIXPASA-N	623.488	3.582	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCNc3ccnc4cc(Cl)ccc34)C2)c1	222570424	KYNHETGVKPXZDB-GOSISDBHSA-N	547.077	3.925	0	40	KHAB	
CC(C)OCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222723022	BZOKWBXGBWOQQP-DEOSSOPVSA-N	543.730	3.752	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222745710	WWFDCZANCJSYOW-AREMUKBSSA-N	565.667	3.773	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223217876	GZLCMUZBEMTTSE-DEOSSOPVSA-N	557.644	3.592	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223242077	IPQBRPGUFVAJPF-MHZLTWQESA-N	567.708	3.554	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223254262	OEOPPJORZNMACP-KRWDZBQOSA-N	542.471	3.688	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	223515249	NSIWAFAZUDLIBE-JOCHJYFZSA-N	553.681	3.761	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223581615	QOLOZHUTNOEDHD-OAQYLSRUSA-N	538.508	3.939	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223818845	TWFXWJPIKUSXLI-SFHVURJKSA-N	534.078	3.785	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223935267	ZPRYFAMDBWBULV-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224018882	GXYCDNXQLJBGEO-VWLOTQADSA-N	546.734	3.649	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224026188	VVNOKEJZWKBUDD-JOCHJYFZSA-N	583.707	3.770	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(=O)(=O)c2ccccc2)c1	224421652	LYJXWQWBRLMIFI-UHFFFAOYSA-N	524.639	3.764	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225117861	YWTIZQZLOIBPCP-RUZDIDTESA-N	557.713	3.789	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225297518	QSCKWNYYZDGAMS-JOCHJYFZSA-N	543.517	3.940	0	40	KHAB	
O=C(NCc1cccnc1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	225550496	WLMZHFAXCOYCMC-IBGZPJMESA-N	513.019	3.704	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225662791	BXRAVHHGVXIDNK-VGOFRKELSA-N	512.047	3.822	0	40	KHAB	
COc1cc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc(OC)c1OC	226082663	MVASNIZEHGYXGN-QGZVFWFLSA-N	541.464	3.534	0	40	KHAB	
CC(C)CS(=O)(=O)N1CC(C)(C)CC2(CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2)C1	257255843	KJBPBFBMCJJYTH-UHFFFAOYSA-N	582.833	3.600	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cc4noc(C(C)C)n4)cc3)C2)c1	260714998	LIGZWZJROSDNAF-IBGZPJMESA-N	528.631	3.840	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](CC)C(=O)NC1CCCC1)S(C)(=O)=O	260790258	LXFRXJGPHYZRGU-RUZDIDTESA-N	513.704	3.924	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@H](C)C(=O)NCC(C)C)c1	260875553	GPGPDGDEPZINBK-JOCHJYFZSA-N	509.672	3.958	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3cc(C)ccc32)cc1	260947503	WDMMXGRZMYLTCS-UQBPGWFLSA-N	528.652	3.541	0	40	KHAB	
COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1OC	408608581	RMAJEYOUXSYPQC-UHFFFAOYSA-N	504.992	3.896	0	40	KHAB	
Cc1c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl	408677704	DYMVPBPIIWKUQV-WVDHAAHHSA-N	523.811	3.724	0	40	KHAB	
Cc1cc(C)cc(NC(=O)CN(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)c1	408779370	VPMLRODQVZIYLO-UHFFFAOYSA-N	504.612	3.935	0	40	KHAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n21	408944534	GTYXPYDMRFDEMU-VVOOWDFBSA-N	587.492	3.975	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408991863	ZBZFMHROKDNGEV-STEKTNRRSA-N	602.665	3.676	0	40	KHAB	
COc1ccc(CCOc2c(OC)cccc2[C@H](CC(N)=O)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)cc1	524731665	GNYXNADSKZDEGP-NYULUDCUSA-N	641.721	3.772	0	40	KHAB	biogenic
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(=O)N[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)cc1OC	643574682	JSTPIUXUTKHOKT-BJJUCXOISA-N	757.929	3.783	0	40	KHAB	
COc1cc(CCC(=O)N2Cc3ccccc3N(C(C)=O)CC[C@H]3CC[C@@H](C2)N3Cc2cccnc2)on1	2037942864	JHYLQQBJDIPEQD-RPBOFIJWSA-N	517.630	3.829	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1ccc(CN2CCOCC2)o1	885718	YLBQXQSODNLQHT-LBNVMWSVSA-N	535.616	3.930	0	40	KHAB	
C[C@@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O	2134700	NACMXIVJYCAUIP-GTJPDFRWSA-N	510.930	3.701	0	40	KHAB	biogenic
C[C@H]1Cc2ccccc2N1C(=O)COC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2cccs2)CC1	3340125	CZOAFBCQRROTJX-FQEVSTJZSA-N	524.664	3.992	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4OC)CC3)cc2c1	6134016	NFAVTVQTFQYZSY-LJAQVGFWSA-N	551.651	3.882	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	8400194	GQFYQLUFLQBIFV-QTTRZTASSA-N	588.638	3.862	0	40	KHAB	
Cc1ccc(-n2nc(C)c3c(C(=O)OCC(=O)N(C)[C@H]4CCS(=O)(=O)C4)cc(-c4ccccc4)nc32)cc1	8685108	OHEDCFNZVFZNSX-QFIPXVFZSA-N	532.622	3.507	0	40	KHAB	
COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1	8897770	YJFRVZYBMTZVCP-UHFFFAOYSA-N	510.641	3.855	0	40	KHAB	
O=C(Nc1ccc(I)cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O	9425838	GDVPJAMJKAFXSN-FVESOWDASA-N	514.363	3.872	0	40	KHAB	
COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccc(OC)cc2)cc1	9933927	CGJFGHMFECCFSZ-XMMPIXPASA-N	517.538	3.857	0	40	KHAB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(O)cc2)c1	12473833	ULKJDJKQWDRTPX-JOCHJYFZSA-N	509.632	3.697	0	40	KHAB	
O=C(NCC(=O)N(c1ccc(F)c(Cl)c1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1	12485909	MQVSEDYQXLYFJH-YADARESESA-N	513.953	3.872	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(C)cc1)Cc1cc2cc(OCC)ccc2[nH]c1=O	13494869	HEIUOWUTJCKTIJ-VWLOTQADSA-N	518.618	3.938	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)c2ccc(C)cc2)cc1Br	59647185	HXBXIMKVYRBRLV-UHFFFAOYSA-N	532.416	3.699	0	40	KHAB	
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1	60028671	QBCCYGZZVVXDFH-UHFFFAOYSA-N	555.053	3.840	0	40	KHAB	
CC(C)CNC(=O)c1ccc2c(=O)n(C(C)C)c3nn(Cc4cccc(C(F)(F)F)c4)c(=O)n3c2c1	64588490	DZYKFURPMBYNEZ-UHFFFAOYSA-N	501.509	3.845	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1	70699625	BQISCCZYILXTSA-WEBZSHJMSA-N	548.599	3.821	0	40	KHAB	biogenic
COc1ccc(N(C[C@@H](O)COc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	95117100	RYXDITWGXLANTQ-OAQYLSRUSA-N	504.992	3.942	0	40	KHAB	
COC(=O)c1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	97944422	UCHGPHNXOCDKOS-QKSFETHESA-N	527.577	3.800	0	40	KHAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(=O)OC)C1	97963533	YSNRKGVDLWOSER-UHFFFAOYSA-N	549.671	3.866	0	40	KHAB	
Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccc(Cl)cc3)c2cc(=O)n1CCN1CCOCC1	100432278	NXXNHVSPYXNZHB-UHFFFAOYSA-N	536.057	3.906	0	40	KHAB	
COc1cc(OC)cc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)n2-c2ccc(Br)cc2)c1	100816783	GUJFHOZWBNSKTC-UHFFFAOYSA-N	604.512	3.868	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1OCC(=O)N1CCOCC1	106722596	DKJZTDOCRBDJOW-BKUYFWCQSA-N	547.427	3.932	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccccc4)c(Cl)c3)CC2)cc1	139692728	IBEMASHAPBGHES-UHFFFAOYSA-N	534.059	3.596	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl	215994934	FOJFTEJEXCGJHM-UHFFFAOYSA-N	544.014	3.984	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222392570	CAQQVSGSSWNGIW-GOSISDBHSA-N	513.582	3.723	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222513219	JRFNQYDXUYMDSA-SANMLTNESA-N	525.646	3.595	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222699148	RAVAPJUDQAIJCH-INIZCTEOSA-N	500.448	3.540	0	40	KHAB	
CCOCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222877105	DCTQVQVNTFCMPY-JOCHJYFZSA-N	547.693	3.503	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222927052	ODGOPTOFMMRGCX-KRWDZBQOSA-N	543.517	3.938	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223565084	ZZZNLMZCOOBFDF-LJQANCHMSA-N	540.469	3.860	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223604228	PRYSCBBLHAGKMV-HSZRJFAPSA-N	517.692	3.800	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223606744	BEGDOLAVVBRAFL-JOCHJYFZSA-N	615.534	3.788	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223647797	ALRPVMMJCDACRJ-HSZRJFAPSA-N	517.692	3.800	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223668975	AFJMHDMLGQYHTN-RUZDIDTESA-N	547.718	3.972	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224131084	OYQLAVNOGWXGCV-DEOSSOPVSA-N	503.665	3.575	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224501533	FGSMEJMUVPBYFL-HXUWFJFHSA-N	536.428	3.981	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224621220	GVGATWQLNKNELP-DEOSSOPVSA-N	611.546	3.966	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224714142	WCFZNZMHONWVQD-QGZVFWFLSA-N	554.482	3.830	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225409988	XLZHMOWNZLBKLZ-HHHXNRCGSA-N	595.718	3.995	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1nc(-c2cccc(Cl)c2)no1	225669788	KTRZBALRPKPVPU-UHFFFAOYSA-N	519.023	3.822	0	40	KHAB	
CNc1nc(-c2ccc(OC)c(NC(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc3C)c2)cs1	226053503	MHMMCDDQBNEPJC-UHFFFAOYSA-N	516.645	3.971	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260902379	VJKRYHNTFQIJKE-LJQANCHMSA-N	524.083	3.837	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	260981941	ODXYQWFTXCRKCF-AVRDEDQJSA-N	538.508	3.937	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	261089167	SUMZRNCZOHXJBR-SJORKVTESA-N	542.471	3.686	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	408833256	XFAZZBQSJNSVIJ-GLISRPLSSA-N	612.582	3.966	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409045826	IRKLJTQLGUNEBQ-ZKZBLMLZSA-N	645.528	3.520	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1cccs1	409120941	UTFHKFQOQOOPDV-ULRLVEHFSA-N	527.627	3.628	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@H]1c1cccc2ccccc12	409146009	PQOWZPOGUBMSST-ZMIGGIFCSA-N	514.603	3.969	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCSc1ccccc1	409178083	KMKDIWAHWYLGSM-UHFFFAOYSA-N	502.589	3.701	0	40	KHAB	
O=C(CN1C(=O)N/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O)Nc1ccccc1F	409211691	OBHMIWRLRKQEDN-VGOFMYFVSA-N	513.117	3.588	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C1=O	409240498	KZLSHERANSTTKT-HZHRSRAPSA-N	523.549	3.820	0	40	KHAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1)N1CC[C@@H](Cc2ccccn2)C1	643554628	GYBGQYVOTVPHBH-VWLOTQADSA-N	518.702	3.867	0	40	KHAB	
C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)N[C@@]2(CC(=O)c3cc(Br)ccc32)C1=O)C(F)(F)F	1384202055	UCICQLJZEXBBBY-AMXDTQDGSA-N	556.310	3.901	0	40	KHAB	
COC(=O)[C@@H]1O[C@@H](Sc2ccc(C)cc2)[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C	1857522573	OZYYERIRINHSJR-MKRVQRODSA-N	524.632	3.688	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1	902482	BOHPAIZYXZVZSG-NDEPHWFRSA-N	578.670	3.654	0	40	KHAB	
COc1ccc(C(=O)c2cn(CC(=O)Nc3cccc(OC)c3)c3cc(OC)c(OC)cc3c2=O)cc1	2690749	JIUIFUGFFTYSGU-UHFFFAOYSA-N	502.523	3.906	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)CC2)cc1	3274781	BGAMLGWXXYTOEV-UHFFFAOYSA-N	560.097	3.547	0	40	KHAB	
Cc1c(NC(=O)CSc2nnc3c4cc(Br)ccc4n(C)c3n2)c(=O)n(-c2ccccc2)n1C	3670119	GTYZVLGHOISMHL-UHFFFAOYSA-N	538.431	3.808	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1ccncc1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6076926	SDXIWIYHAVMNFH-AREMUKBSSA-N	515.593	3.807	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC(C)(C)C)c1ccco1	12478197	TWVKMQKSTKSNFR-QHCPKHFHSA-N	506.563	3.841	0	40	KHAB	
CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1	12683269	DRGFUVNUUGQEHT-UHFFFAOYSA-N	513.641	3.939	0	40	KHAB	
O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	13138240	RJQRLQMYPRJITE-UHFFFAOYSA-N	526.080	3.942	0	40	KHAB	
COC(=O)c1cccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	13674757	GYBBARHDSDGLLH-UHFFFAOYSA-N	512.584	3.941	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1	19855973	SDCQOQQZFJGFFY-UHFFFAOYSA-N	510.568	3.711	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4OC)CC3)cc2c1	19940632	PIBKTKIBCQELSI-HHHXNRCGSA-N	529.645	3.949	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2cc(C)ccc2C)CC1	20080919	YFGLUKHBRLNPDC-AREMUKBSSA-N	529.645	3.917	0	40	KHAB	
Cc1nccn1-c1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1	22528258	AQDUCKOIQXJVGU-SANMLTNESA-N	502.596	3.595	0	40	KHAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc(-n2nc(C)cc2C)cc1	25424030	UHPDMCNOSXOUSI-UHFFFAOYSA-N	522.602	3.919	0	40	KHAB	
COc1ccccc1NC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)Nc2ccccc2OC)[C@H]1c1ccc(O)cc1	36556605	HRSWADFWTNGBOC-YIPGRGJBSA-N	518.566	3.727	0	40	KHAB	
CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccsc3C(=O)OC)[nH]c2=O)cc1	46016396	JBQBFXYNOBXNOM-UHFFFAOYSA-N	521.642	3.524	0	40	KHAB	
O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59837436	ASHJDDJOPLOCGB-UHFFFAOYSA-N	576.140	3.674	0	40	KHAB	
Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)N32)cc1	70706476	XRYREAYTBCMORS-PLLQJDMFSA-N	552.587	3.523	0	40	KHAB	biogenic
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)c(OC)c1	100335675	YXNZYOUFVVLSCT-PIIWDFAUSA-N	547.587	3.657	0	40	KHAB	
CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccc(C(C)C)cc3)c2=O)=C(C(=O)OC)[C@H]1c1ccc(C(C)C)cc1	100689308	UOCGVQLJQAZWGC-DFOZZHOTSA-N	546.689	3.797	0	40	KHAB	
CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O	102777539	AEUVKAFUUWGPKD-QEJZJMRPSA-N	504.333	3.755	0	40	KHAB	
Cc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c1C	102920765	ZTMJWDHAHXQUFH-UHFFFAOYSA-N	537.564	3.699	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NC(=S)Nc2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1	102929566	FZLNCEAPTXQUKD-UHFFFAOYSA-N	564.686	3.784	0	40	KHAB	
COc1cc(C(=O)N[C@@H](CCSC)C(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)cc(OC)c1OC	103060057	KKAIRYHLMQIALZ-INIZCTEOSA-N	560.456	3.756	0	40	KHAB	
CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1	103084310	VDTZEOMPYHDHJQ-UHFFFAOYSA-N	592.095	3.745	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4ccccc4)n3Cc3ccc4c(c3)OCO4)CC2)cc1	103133677	CDUBCOBEOOHFDF-UHFFFAOYSA-N	591.715	3.656	0	40	KHAB	
CCN(C(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1	103137225	VATCQYSJOPYQQI-QGZVFWFLSA-N	529.665	3.835	0	40	KHAB	
COCCNC(=O)CCCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	108450810	BAXUFZZDKHXVAY-QHCPKHFHSA-N	555.672	3.598	0	40	KHAB	biogenic
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1ccc(CN2CCCCC2)cc1	139881419	AXNHCDQFYKDVGQ-UHFFFAOYSA-N	535.666	3.955	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)cc1	140094785	GUMXLSFJPJMREF-QHCPKHFHSA-N	566.057	3.705	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	150471005	OQXHPXSUXPYFIS-OLROSQPISA-N	702.308	3.722	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C\c3cc4c(cc3Cl)OCO4)c2=O)=N1	207311116	AQMKGHCKDUZHMJ-IZBTWGKQSA-N	541.025	3.969	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1	215971539	KFWCBHIEEJPCTN-UHFFFAOYSA-N	549.074	3.716	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	222463248	ACSIYKADYYJZDM-DEOSSOPVSA-N	532.037	3.631	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222525132	NCTBDWSBWMFOAP-FDDCHVKYSA-N	615.534	3.788	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3C[C@H](C(=O)OC)Oc4ccccc43)c(C)c2)cc1	222807979	TWVOWMINTSSKEB-RUZDIDTESA-N	540.594	3.541	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	222919868	YAVSTPALWMILNS-RUZDIDTESA-N	509.672	3.980	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223599339	TZRUJVWHPJYELJ-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223643203	VZRQUUUCPOGZAY-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1	223738347	JKUAKPQVUZPUBD-FCHUYYIVSA-N	509.540	3.664	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	224026745	JSZKBFPHELBMGG-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224223661	WGLJKURVSVZLSI-QGZVFWFLSA-N	605.926	3.900	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224293317	RPHKPVHCFYFCRB-QGZVFWFLSA-N	542.471	3.544	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cc1	224376537	QONMVXIFRYHELP-UHFFFAOYSA-N	557.694	3.779	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	224923450	MUXKTYUFRHVPCS-DEOSSOPVSA-N	517.692	3.658	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225307421	MLFBPUXAFPXSLE-JKSUJKDBSA-N	540.469	3.860	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	225463946	LZBWAFVANLOXNW-MRXNPFEDSA-N	500.448	3.701	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225622930	JSBILWWYDMWAPA-OAHLLOKOSA-N	518.438	3.840	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225731728	FSBAKNLYRKPZHZ-JOCHJYFZSA-N	512.047	3.886	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)NC1CCCC1)S(C)(=O)=O	260772209	GUFHQVMPDMZBQY-XMMPIXPASA-N	545.702	3.726	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	260999918	RMOYFRVLNVHZJU-FCHUYYIVSA-N	547.718	3.972	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	261004968	FVMDKMJWJRCMGY-RBUKOAKNSA-N	524.083	3.837	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3F)c(Br)c2)C1=O	408549776	YVWZHTAJTJZYIC-LZYBPNLTSA-N	542.155	3.995	0	40	KHAB	
COc1cccc(N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(=O)(=O)c2ccccc2)c1	408628109	UGZVLQUJRUCLHP-FMIVXFBMSA-N	505.640	3.748	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408925610	SCVXFFUYWNASKN-ZDZYTSRMSA-N	659.555	3.910	0	40	KHAB	
CCOc1c(I)cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OC	409054325	IYLOMMINEYIBFI-WQRHYEAKSA-N	582.416	3.855	0	40	KHAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CN(C(=O)CCCOc3ccccc3F)CCO2)ccc1Cl	585284142	HFFAMMDUHZDFPK-MUUNZHRXSA-N	549.039	3.872	0	40	KHAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N(Cc1cccnc1)C[C@@H]1CCCO1	643558794	RMHORCWTEIQYGF-MHZLTWQESA-N	534.701	3.593	0	40	KHAB	
O=C(NCCCN1CCOCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1	643583856	MDNSLCVGEQSSOV-UHFFFAOYSA-N	522.690	3.604	0	40	KHAB	
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C(=O)c1cccc(F)c1)CC2=O)NC1CC1	958317737	IVZNFEIZYWIIFT-UNMCSNQZSA-N	505.590	3.550	0	40	KHAB	
COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)Nc3cccc(C(C)=O)c3)c2)cc1	3351020	UAFDEYUPLXIWCE-GOSISDBHSA-N	510.568	3.907	0	40	KHAB	
COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC(C)(C)C)c2ccc(OC)c(O)c2)c1	6074417	HLTGHURBLHMQSI-AREMUKBSSA-N	517.586	3.843	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N	6074856	QFDVCTUKMPLQEW-IBGZPJMESA-N	500.024	3.776	0	40	KHAB	
CS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccccc3F)n2Cc2ccco2)cc1	6088795	WAWKRPMFSFKDMP-UHFFFAOYSA-N	501.565	3.828	0	40	KHAB	
CCCCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2ccc(N3CCOCC3)cc2c1=O	9473738	AOTGUTIYEQJJTO-UHFFFAOYSA-N	512.632	3.781	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)c2ccccc2)cc1	12477816	YZPXMXGGGOOOMU-DEOSSOPVSA-N	502.575	3.939	0	40	KHAB	
CC(C)(C)c1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5ccccc5)CC4)nc32)cc1	13083134	VTIFLMTZJKQSQU-UHFFFAOYSA-N	506.632	3.841	0	40	KHAB	
CCOc1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	13670640	YINNZQXCTVXWAL-UHFFFAOYSA-N	502.564	3.753	0	40	KHAB	
CCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	13681655	FTXSUTSTLSIISZ-VWLOTQADSA-N	507.612	3.953	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N(Cc1ccco1)Cc1cccs1	19973288	OLKHCBDTNOQRNZ-HSZRJFAPSA-N	506.588	3.616	0	40	KHAB	
O=C(c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	20494923	TYQCHNJYSUCHCW-UHFFFAOYSA-N	514.003	3.828	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)Cc2ccccc2)cc1C	25767254	SBBOSRRKCNFROI-UHFFFAOYSA-N	521.683	3.929	0	40	KHAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	57589840	HRCHCGXNGTZOIS-RUZDIDTESA-N	518.593	3.683	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC	59929385	QXRHLOAVBALPCE-XMMPIXPASA-N	544.073	3.596	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1cccc2ccccc12	72328187	PGEPYTQGHDCUGF-GVMLUORFSA-N	514.603	3.969	0	40	KHAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1OC	101159551	ZPFHMQCJOKYYND-PUHABZHSSA-N	538.556	3.873	0	40	KHAB	
O=C1[C@@H]2[C@H]3[C@@H]4[C@H]5[C@@H]6[C@H]3C[C@@]2(S(=O)(=O)c2ccccc2)[C@@H]6C[C@@H]5[C@H](CCS(=O)(=O)c2ccccc2)[C@@H]14	104290858	BDGOYPZTCYTJMT-TUHYXMPESA-N	508.661	3.656	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCCc3ccccn3)c(=O)cc1[C@@H](NC(C)=O)CC2	108449942	GZMQYTBJBMUHSV-VWLOTQADSA-N	574.678	3.809	0	40	KHAB	biogenic
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222471730	MGIOMTKGYCRYKS-AREMUKBSSA-N	556.084	3.695	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1	222748582	IQIKRUXNVGORFU-UHFFFAOYSA-N	505.040	3.916	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccc(C)cc1	222884684	GXWYLKYZHAMOLK-QHCPKHFHSA-N	537.682	3.795	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1	222946810	GOMYEDLHQSLOBQ-HSZRJFAPSA-N	611.761	3.719	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223061530	RFCVVHVLVOBHLQ-LJQANCHMSA-N	538.508	3.857	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223109702	LIZIITXEWORSLZ-DLBZAZTESA-N	589.471	3.528	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223345277	OFDMWNDBXWATLH-SFHVURJKSA-N	550.892	3.975	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223390391	AAPWQHFRKUPZQD-AREMUKBSSA-N	557.116	3.729	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223404456	YPJMLMFGZHRMIL-MRXNPFEDSA-N	558.484	3.822	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223426669	UOHLLWQGYWUFAY-AREMUKBSSA-N	539.673	3.985	0	40	KHAB	
CCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223509852	QGHVOHMNGBZVNP-MUUNZHRXSA-N	537.682	3.753	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223847671	XHPSRHFCBLWDAA-INIZCTEOSA-N	500.448	3.621	0	40	KHAB	
COc1cccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1	224207505	HODPTFRYCVVKGC-QGZVFWFLSA-N	501.432	3.739	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224259897	TXBAYLPZRFKHPO-IBGZPJMESA-N	508.084	3.858	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(Cl)c(Cl)c2)cc1	224470259	RBNVGFNTDAZOQZ-UHFFFAOYSA-N	642.583	3.713	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225561110	KNKSUAZGPFHQQD-INIZCTEOSA-N	544.899	3.810	0	40	KHAB	
COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)c(C)c2)cc2cc(Cl)ccc21	408579476	NUBMFFRFIKEVHR-UHFFFAOYSA-N	521.799	3.841	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1C(=O)N1CCOCC1	408715002	VMTBZXRHQILHID-UHFFFAOYSA-N	565.670	3.622	0	40	KHAB	
CCc1nccn1CCCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)c(C)c3)C2)cc1OC	585281290	HSGGOKUFTQBDIY-YTMVLYRLSA-N	527.637	3.747	0	40	KHAB	
O=C1CCCOc2ccccc2CCCCC2(CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CN1	643562263	OQCHJRRAGYEYRJ-UHFFFAOYSA-N	584.735	3.932	0	40	KHAB	
COC(=O)c1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2ccc(C)cc2[nH]c1=O	885200	COGDHLXJTWNIGZ-UHFFFAOYSA-N	508.644	3.544	0	40	KHAB	
Cc1cc(N(C(=O)[C@H]2COc3ccccc3O2)[C@H](C(=O)NC2CCCCC2)c2ccco2)ccc1-n1cnnn1	931130	NISCDCRXJVWJJL-SXOMAYOGSA-N	542.596	3.927	0	40	KHAB	
COc1ccc(-n2c(=O)c3c4c(sc3n3c(S[C@@H](C)C(=O)N5CCOCC5)nnc23)CO[C@@H](C(C)C)C4)cc1	1899900	SPYNTOLYPVDVAF-OXJNMPFZSA-N	569.709	3.540	0	40	KHAB	
O=c1cc(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)nc2scc(-c3ccccc3)n12	3282085	OLDWWWZSSUCOJR-UHFFFAOYSA-N	545.484	3.692	0	40	KHAB	
O=C(COC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F)Nc1ccc(I)cc1	3314619	FKJRXOGEZKCWIJ-OAQYLSRUSA-N	594.402	3.728	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)Nc3nc4ccccc4s3)c2)cc1	3339153	DENINPOLIJTKES-UHFFFAOYSA-N	513.553	3.607	0	40	KHAB	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccc(OCC)cc4)C(=O)[C@H]3C1(C)[C@@H]1C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21	4015815	MHVMSWYLOIBQDP-VQDJYMROSA-N	586.641	3.925	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	8438735	GBIUGGXOGORTQW-IGSWSUAKSA-N	587.492	3.977	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN1C(=O)C(=O)c2ccccc21)[C@@H](C(=O)Nc1ccc2c(c1)OCO2)C(C)C	8712836	JAUJWXZNPJBRJH-HHHXNRCGSA-N	527.577	3.945	0	40	KHAB	
COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1	8896831	DSKJJPOSBQYFKJ-UHFFFAOYSA-N	504.612	3.793	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1S(=O)(=O)N1CCCCC1	9063815	WYVZDNGHEULGSS-UHFFFAOYSA-N	511.566	3.851	0	40	KHAB	
COc1cc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)C2CCCC2)ccc1O	12477883	JHPXWLMAVJWTSW-RUZDIDTESA-N	520.634	3.790	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NCc2ccco2)c2ccccc2F)cc1	12487577	CUFOHWFCLPCUSA-RUZDIDTESA-N	505.502	3.841	0	40	KHAB	
CCOc1ccc(N2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)Nc4ccccc4OC)c3)CC2=O)cc1	12546646	SLPOHYHDGFNJDT-SFHVURJKSA-N	509.584	3.886	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3ccc(Cl)cc3)n2)o1	12702315	MWHPEPGGYJZDGY-XUZZJYLKSA-N	527.025	3.703	0	40	KHAB	
COc1ccc(OC)c([C@@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	13028794	DXQYKXHWMMTTJU-DWACAAAGSA-N	535.645	3.646	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1c1cccc(Cl)c1)[C@@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	13693834	WNWIIVPZYVWOSI-PHBCIFJZSA-N	508.965	3.880	0	40	KHAB	
Cc1ccc(NC(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)cc1S(=O)(=O)N1CCCCC1	15912625	JTWGONWXFAOVKM-UHFFFAOYSA-N	500.404	3.854	0	40	KHAB	
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2ccc(F)cc2)c1	21577363	IQESXFOTWFYKMV-UHFFFAOYSA-N	520.586	3.702	0	40	KHAB	
CCOC(=O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3cccc([N+](=O)[O-])c3)[C@@H]3C=CC=C[C@@H]3C2=O)cc1	22079326	NFKGECZWZCCZNB-ZJEHYSICSA-N	507.524	3.838	0	40	KHAB	
O=S(=O)(c1cccc2c(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cccc12)N1CCN(Cc2ccccc2)CC1	98050504	GFWJPJIMDOCGDP-UHFFFAOYSA-N	604.798	3.853	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2cccs2)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1N	100324143	HCQITDFBKNRGNC-OAQYLSRUSA-N	541.605	3.864	0	40	KHAB	
CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NCc2ccco2)c2ccc(C)cc2)cc1	100412559	JSPQBPGGTHDGFN-HHHXNRCGSA-N	528.565	3.960	0	40	KHAB	
COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)ccc1O	100584962	UBCBUPVTRIWICX-ZMSDIMECSA-N	519.398	3.709	0	40	KHAB	
CC(C)(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100922865	BEBVCKBJFBLMJS-GXVCDPRBSA-N	512.653	3.682	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)ccc2N2CCCCC2)cc1	103050113	FPQFEYWNUJKVOP-UHFFFAOYSA-N	572.709	3.989	0	40	KHAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)C1	222609346	VCSVQMOMKIAAMB-HXUWFJFHSA-N	534.078	3.943	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223077607	KJXADFSQWIPEKP-HXUWFJFHSA-N	500.448	3.621	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223098758	IVNMHGMVQQSOBR-HHHXNRCGSA-N	521.683	3.846	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223323068	NRLJENBSQFDTGA-MRXNPFEDSA-N	540.469	3.862	0	40	KHAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](C(=O)NCC(C)C)c2ccccc2)cc1	223510155	OVKAETWOCPIYAS-GDLZYMKVSA-N	551.709	3.999	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223668761	NQYSFJLTFVCESU-QHCPKHFHSA-N	547.718	3.972	0	40	KHAB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O	224410996	QQBRLAVVAKVDEA-XMMPIXPASA-N	572.149	3.563	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224590479	KKEJZHNYPVYQJR-RUZDIDTESA-N	573.712	3.836	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	225025807	DXDALWYNDPMNLA-NRFANRHFSA-N	599.681	3.744	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225122406	SATKOZUAOQTDCL-NDEPHWFRSA-N	567.708	3.635	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225364336	CYFVAZXEWCDIIC-RTBURBONSA-N	568.534	3.864	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1	260759826	FTZPCYFMMYMOCG-LJQANCHMSA-N	550.519	4.000	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260794952	OHERAFOUDUYGCM-OAQYLSRUSA-N	515.676	3.636	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)Oc3cc(C)ccc32)cc1	260826462	BDWDYTGKQFIFGE-DWXRJYCRSA-N	524.595	3.609	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260896379	DJKIXMFSAWLCHI-AOMKIAJQSA-N	513.582	3.592	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)C1=O	408548336	GNEAVVRQFWKEQE-CXUHLZMHSA-N	524.165	3.856	0	40	KHAB	
COC(=O)c1cc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc(C(=O)OC)c1	408625415	UVVLWQJNZARMKF-UHFFFAOYSA-N	516.959	3.991	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccccc1OCC	408739652	YLAHYGQUDDDAET-GSOQPGDSSA-N	526.998	3.579	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408830821	OKXHSEBOBLLLGJ-UIFFJVJYSA-N	740.528	3.741	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Br)o3)c(=O)n2[C@@H]1c1cccc(OC)c1	408860253	XICGIBZBRBCWRU-GANRHZMWSA-N	582.270	3.925	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c2=O)=N1	408861382	RGDLJGBLEYKDLA-GOOXQAOHSA-N	616.534	3.779	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)c(Br)cc1O	408941675	KATMITGGUOTXEV-PCZPJENVSA-N	603.491	3.682	0	40	KHAB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC(=O)OCC)c(OC)c3)c(=O)n21	409012151	HUBXKWJFJGAROR-NTWBUQQASA-N	610.685	3.758	0	40	KHAB	
COc1cc(C(=O)N2CCC(C(=O)Nc3ccc(I)cc3)CC2)cc(OC)c1OC	409017734	OWDOVBUIQSNWHF-UHFFFAOYSA-N	524.355	3.808	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409096888	MKGURHDOLXLIKN-NPHLBUJTSA-N	585.682	3.729	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc(Cl)c1OCC(=O)O	409222635	COKWSIAMBRVPIB-VCHYOVAHSA-N	520.947	3.886	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1	409255172	GKWVZJYEEXLPGA-UHFFFAOYSA-N	532.018	3.559	0	40	KHAB	
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cccc(-n4cnnc4)c3)CCO2)C1=O	643556243	KCPBSGTXZORHPB-SSEXGKCCSA-N	531.657	3.913	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCN(CCCOc3ccccc3OC)CC2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643585285	VQSGKRMCYYBILP-LQJZCPKCSA-N	713.876	3.546	0	40	KHAB	
CN(C)CCCOc1cccc(C(=O)N2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)c1	643589756	ZSVBXVVKCKGVOB-UHFFFAOYSA-N	518.614	3.811	0	40	KHAB	
Cc1ccc(NC(=O)CN2CC[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)cc1F	2037879179	CUWTYMQKVXFCGC-RFYMFKDESA-N	576.713	3.754	0	40	KHAB	
CN(C)c1ccc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]23)cc1	3841930	QMOUQVBUKYPPIO-MTQWCTHYSA-N	510.538	3.841	0	40	KHAB	biogenic,in-vitro
CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1	6601573	YAAVQRPOPBVZDN-JOCHJYFZSA-N	525.606	3.809	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	8438740	RVJKRLYWRLIYFW-MFUBYVTQSA-N	587.492	3.977	0	40	KHAB	
O=C(Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccco3)cc2)c(=O)c2ccccc21)c1ccc(F)cc1	9616650	OZNFCZJNBQMLCN-UHFFFAOYSA-N	511.509	3.757	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC(C)(C)C)c3ccc(O)cc3)n2)o1	12477501	AMGVTBLNSHQPLS-QFIPXVFZSA-N	508.604	3.693	0	40	KHAB	
CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccs2)cc1	12482668	ZLFCQHWBIATCNR-QFQXNSOFSA-N	519.627	3.961	0	40	KHAB	
CC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(C(=O)c2ccco2)CC1	13150567	CPIDYEKKPPSSIE-UHFFFAOYSA-N	506.534	3.714	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1C	13669015	MREVDXFKOSGXMZ-UHFFFAOYSA-N	510.568	3.777	0	40	KHAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1	16035198	XFBFYWUGKLXKAT-YAOOYPAMSA-N	508.530	3.865	0	40	KHAB	
COc1ccc(Br)cc1/C=c1\sc2nc(/C=C/c3ccc(OC)c(OC)c3)nn2c1=O	16742278	HCLAHCUTESSWOD-RZUATBGRSA-N	500.374	3.657	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)cc1Cl	19855871	FLQABOCSVHWXEZ-UHFFFAOYSA-N	514.069	3.618	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3C)S(C)(=O)=O)cc2)c1	20060871	PYIKSPUBDGDQPK-UHFFFAOYSA-N	501.630	3.817	0	40	KHAB	
Cc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)c1C	20761572	TWWURYBRSQIAGK-ZGQJUUMOSA-N	504.590	3.993	0	40	KHAB	biogenic
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1	59883719	GQCXPGXPLTUTOK-UHFFFAOYSA-N	554.046	3.563	0	40	KHAB	
COc1ccc(OC)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)Nc2nc3ccccc3s2)c1	97985189	CSDRYEBXIIVLRE-UHFFFAOYSA-N	709.832	3.576	0	40	KHAB	
CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)cc3)CC2=O)cc1	100399215	URWDOMIRPKGNRM-KFURQFSNSA-N	512.562	3.601	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)c1	101391432	FWQJHPJFHQXZDV-ZGQJUUMOSA-N	520.589	3.961	0	40	KHAB	
COc1ccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2Cc2ccccc2)cc1OC	103139034	VVPYQMPGVNUGAE-UHFFFAOYSA-N	609.730	3.762	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	105500415	BPSWSEKSXKTDHS-QFDNUGPTSA-N	542.613	3.885	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N(C)Cc3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2	108450229	PMYKWPMREPTLRA-DEOSSOPVSA-N	545.636	3.934	0	40	KHAB	biogenic
CC(C)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(Br)cc1F	136553707	YQJHENWNYCITAG-ZSDSOXJFSA-N	505.388	3.542	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223145968	XXXJINUZMUREBA-MHZLTWQESA-N	521.683	3.846	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223379001	URNAEZDDNLQTAN-SANMLTNESA-N	588.126	3.899	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223667610	GZAZTPPUJOEFSE-JOCHJYFZSA-N	524.083	3.691	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223867686	LPRLMASXLBXITQ-OAQYLSRUSA-N	571.671	3.982	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223902526	BPOHQBBNGZBUFU-LJQANCHMSA-N	538.508	3.775	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223910091	IVCBYVWPZWKPML-GOSISDBHSA-N	538.508	3.721	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	223976999	OUPBTLGYVVVZNB-QFIPXVFZSA-N	583.707	3.770	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224170693	FBZLQMQOUAHHCH-VWLOTQADSA-N	515.676	3.636	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	224521162	ICTAQEAAFDCPDX-MHZLTWQESA-N	553.681	3.843	0	40	KHAB	
CC[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224747122	MYQOMADHKJQWGB-QFIPXVFZSA-N	514.475	3.687	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224923291	USOKPEQQXOITQO-JOCHJYFZSA-N	568.534	3.803	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225099786	XDVDQBGPLSLBFU-QHCPKHFHSA-N	509.619	3.845	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225220200	GIBJTUNKMYDZSV-OAQYLSRUSA-N	514.475	3.948	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225372791	LCBUYHMZKXCYRH-JOCHJYFZSA-N	543.608	3.814	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225373536	DTWJHYUUEYGNPF-HSZRJFAPSA-N	524.083	3.757	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225602058	RDACKBNEAHSBJL-OAHLLOKOSA-N	518.438	3.840	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225642549	JKXYMWKIEPGYMU-CQSZACIVSA-N	536.428	3.980	0	40	KHAB	
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)CCc2nc(-c3ccc(F)cc3)no2)c2ccccc2O1	225872967	QZMCYLKGRVKZOJ-DEOSSOPVSA-N	500.530	3.961	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260807124	QYYBVTRJUYSLBC-HSZRJFAPSA-N	513.704	3.978	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)c2ccccc2)cc1OC	260862474	IAHDOJKMBLGBQI-OAQYLSRUSA-N	571.671	3.980	0	40	KHAB	
Cc1cc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)ccc1Br	260952171	SXOOWPSSAVULSE-GOSISDBHSA-N	556.498	3.852	0	40	KHAB	
CCc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4OC)CC3=O)cc2)cc1	408580563	RGRWCRFFYUALAJ-JOCHJYFZSA-N	501.583	3.944	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc(C)c1	408711021	MUFKEVQUGBUKPZ-UHFFFAOYSA-N	551.665	3.580	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)cc4)c(=O)n32)c1	408770081	SMGAYDPEEOPJBL-ZGOFBEGVSA-N	539.613	3.808	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)Nc1ccccc1)=C(C)N=2	408927789	RFUNKNUFDXHNSO-VFHYMGCCSA-N	559.669	3.877	0	40	KHAB	
O=C(Nc1ccc(I)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	408969956	XSIGIOBUQGUWIZ-UHFFFAOYSA-N	504.777	3.984	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408975105	HOUPJNRQYGVENT-FBHQFGEZSA-N	527.440	3.960	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3OC)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409094567	FUTHAPHGBCRTJO-JDCXBEBJSA-N	556.084	3.783	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C3\C(=O)Nc4ccc(Br)cc43)c2=O)=N1	409121217	SYQFVSUIOBVUQG-UGUGFTGJSA-N	571.456	3.959	0	40	KHAB	
CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	409352490	CWKAWBQYRSFVCF-UHFFFAOYSA-N	508.387	3.964	0	40	KHAB	
CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br	409360685	BVQYKEGNIJNMRB-UHFFFAOYSA-N	554.417	3.937	0	40	KHAB	
COC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(I)c2)sc2c1CCCC2	409410565	OBQUNBBLROZOJT-UHFFFAOYSA-N	507.371	3.828	0	40	KHAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3C)C2)cc1OCCn1ccnc1C	585285000	BIXCANSGJODYQW-VMPREFPWSA-N	509.647	3.581	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	633841	ARTDFJLGIIKEMD-CVGPFBNFSA-N	534.977	3.874	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCCC3)c3ccc(C)o3)n2)o1	888452	ZPLQEOTUDZQTOS-DEOSSOPVSA-N	506.563	3.955	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OCC(=O)O)c4)c(=O)n32)cc1	2049574	PGJHPHPFFIQELK-ZPVURNRZSA-N	569.639	3.736	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1cccc(OC)c1	2174537	PRKYYRSNDWFECB-BQHBEAIMSA-N	577.442	3.577	0	40	KHAB	
COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCc4cccs4)C(=O)N23)c1	2967742	IYIWBDBRLKGZOE-OAQYLSRUSA-N	563.661	3.802	0	40	KHAB	
CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1)C(F)(F)F	5729398	VIHLCHVCVNYURN-HSZRJFAPSA-N	551.547	3.558	0	40	KHAB	
COc1cccc([C@@H]2c3cc4c(cc3O[C@H](NNS(=O)(=O)c3ccc(C)cc3)[C@H]2C)OCO4)c1OC	5956629	NXTHYSFIBXFNOD-YIOXSFGVSA-N	512.584	3.711	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(=O)(=O)N(C)C)cc3)cc2)c1	9694810	JBWCDUNCBXBISA-UHFFFAOYSA-N	516.645	3.599	0	40	KHAB	
O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)N1CCN(c2ccccc2)CC1	9831549	ZKMRPLPIVJFJLW-UHFFFAOYSA-N	506.610	3.568	0	40	KHAB	
O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	12542794	GZLKXJPWLGMAKR-UHFFFAOYSA-N	525.652	3.865	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)cc1	12681946	KWYNOUXACWMBHI-UHFFFAOYSA-N	519.579	3.840	0	40	KHAB	
CCOc1ccc2nc(NC(=O)CSC(=S)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)sc2c1	13572581	PECLRMMIKCNWMU-LSDHHAIUSA-N	500.671	3.933	0	40	KHAB	
CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cc(OC)cc(OC)c2)CC1	21577505	LNFRIGIHYYFIHJ-UHFFFAOYSA-N	505.040	3.933	0	40	KHAB	
Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc2s1	35535428	MKIDPLWFJAZMNS-UHFFFAOYSA-N	510.019	3.503	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(OC)cc4OC)[C@@H]3C2=O)cc1	95481371	NYIWAIRPVICZMQ-SDHOMARFSA-N	502.523	3.932	0	40	KHAB	
O=C1[C@@H]2[C@@H](Cc3ccccc3)N[C@]3(C(=O)N(CC(=O)N4CCc5ccccc54)c4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1	100166593	YGUJCLINQPHMLA-FVPDQMFNSA-N	596.687	3.834	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)cc1OC	100277818	CXSGBZPUWUSNPL-UQBPGWFLSA-N	582.708	3.546	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1	100335446	FJHBXEYTNPXPPV-MUAVYFROSA-N	557.607	3.628	0	40	KHAB	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Br)cc1)[C@H]1C=Cc3ccccc3N1[C@@H]2C(=O)n1nnc2ccccc21	101075985	GTHPUBGMNHZGTL-LWSSLDFYSA-N	540.377	3.924	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC)cc1	103863739	UPSPALFVQFWKPF-ZYSRDMNZSA-N	554.624	3.870	0	40	KHAB	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5ccccc5n4)c(C)oc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	150423809	AQHSLNROTRXCJZ-KCYSLWQTSA-N	633.606	3.779	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223439549	JXICWKYXKVPFTQ-SANMLTNESA-N	583.682	3.529	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223465274	QGQOCZVEDFUVDT-LJQANCHMSA-N	539.645	3.853	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223936530	SKJKYIWQMHMHKK-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	224388691	ZJMLRDMLZMZVEZ-XMMPIXPASA-N	505.656	3.932	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	224560485	VQFKFRORSWNWDK-VWLOTQADSA-N	541.645	3.973	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1	225240383	METUAIPVYRGTBV-GOSISDBHSA-N	502.976	3.500	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225369309	QTUYAIMVCYSUFO-RUZDIDTESA-N	557.713	3.523	0	40	KHAB	
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1NS(C)(=O)=O	225472057	KHWGFXDRBBLNRN-ZEQRLZLVSA-N	520.640	3.825	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225627409	PIUVNNJIKYRGLA-DYESRHJHSA-N	538.066	3.557	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1	225653049	MCJOTAMSXZGBGF-QFIPXVFZSA-N	553.681	3.841	0	40	KHAB	
O=S1(=O)NC[C@H](O)CN(Cc2ccc(F)c(F)c2)C[C@]2(COc3cc(-c4cccc(C(F)(F)F)c4)ccc31)C[C@H](O)[C@H](O)C2	253395661	CCVPAHLGYQGULV-OLAVNICZSA-N	642.643	3.686	0	40	KHAB	
CC(C)c1nccn1CCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCOCC2)C1	257221343	DOPKMCZCUJZQHU-REWPJTCUSA-N	547.494	3.704	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	261020752	IFIXIHXRKUYDDM-ROUUACIJSA-N	512.047	3.886	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1Cl	408557319	GNQJQZWVSHHFCR-UHFFFAOYSA-N	574.055	3.601	0	40	KHAB	
CCOc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4OC)CC3=O)cc2)cc1	408579523	OHJWPBCPZAJCST-OAQYLSRUSA-N	517.582	3.781	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	408703961	XCIOYRAUKURNDW-UHFFFAOYSA-N	520.658	3.679	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@H]1c1ccccc1OCC	408738726	NFGKQBLTJJVOBU-PGNDWZGLSA-N	517.401	3.553	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3Br)c(=O)n2[C@@H]1c1cccs1	408778588	HWTDIPBHBZSCEM-DPWKNNTCSA-N	519.442	3.631	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)C)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408927536	PYDYHRSSIFRCJD-LWUPDDLQSA-N	522.623	3.603	0	40	KHAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC	408935399	DTAJGWDJCHZEIC-MLGNGQMDSA-N	552.649	3.613	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccc(OC)c2OCc2cccc(C(=O)O)c2)C1=O	409251381	PUWZCPQORRSSKI-KGENOOAVSA-N	531.521	3.512	0	40	KHAB	
Cc1nc2ccc(C(=O)N3CCCCNC(=O)c4cc(Cl)ccc4OC[C@H](C(C)C)NC(=O)C3)cc2[nH]1	643556475	LTSGCCSUDRBQBB-HSZRJFAPSA-N	526.037	3.710	0	40	KHAB	
CC(C)CNC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)NCCCCCCOc2ccccc2C(=O)N1	1615158248	LEQCNMBEKNVKPO-CHQNGUEUSA-N	663.860	3.665	0	40	KHAB	
CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n32)ccc1OC(C)=O	2672232	RGVXILBFEFBEJB-DQARITGZSA-N	594.686	3.776	0	40	KHAB	
CCS(=O)(=O)c1ccc2oc(SCC(=O)c3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)nc2c1	3300199	CQRRZEIZYPNYGL-UHFFFAOYSA-N	519.557	3.672	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1cccc2ccccc12	3668782	VAXDGQHFMIPPMD-GJFKPFFXSA-N	500.576	3.666	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cc(C)ccc1C	6631647	FYAGKTRATKTBKC-FQEVSTJZSA-N	508.623	3.701	0	40	KHAB	
CC[C@@H](C(=O)NC[C@H]1CCCO1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1ccccc1C(F)(F)F	6631859	NHFBYLOSJKQSFZ-CTNGQTDRSA-N	530.551	3.774	0	40	KHAB	
COc1ccc2cc(-c3cc(C(=O)OCC(=O)N[C@@H]4CCS(=O)(=O)C4)c4ccccc4n3)ccc2c1	8684876	FCZNWTSWQWTZQI-HXUWFJFHSA-N	504.564	3.524	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccccc1	9109272	VGPINWUOYVPHJE-WLGHQHAYSA-N	514.559	3.757	0	40	KHAB	
CCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)ccc1OCC(=O)N1CCCCC1	12871863	XJCHKEWQDHPFGT-GOSISDBHSA-N	511.575	3.619	0	40	KHAB	
CSCC[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)N1C(=O)c2ccccc2C1=O	25423387	NEAAAWMWEUCVHC-JOCHJYFZSA-N	515.657	3.608	0	40	KHAB	
CCOc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)ccc1O	38145905	BNVMVJPYOUTTPS-QABMSTFYSA-N	571.634	3.808	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1	60015865	NJXLWCNIGHDQEP-UHFFFAOYSA-N	564.085	3.967	0	40	KHAB	
O=C(CCCC(=O)N1CCOCCOCCN(C(=O)CCCC(=O)OCc2ccccc2)CCOCC1)OCc1ccccc1	97994454	ZFVIAHKJCOCOGI-UHFFFAOYSA-N	626.747	3.534	0	40	KHAB	
COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(O)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	98046198	ATRIJWHRTOQCEB-KMBIYUNPSA-N	527.602	3.597	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc(Cl)cc1	100329954	FFBJGYQDYAKBQU-URXFXBBRSA-N	553.044	3.830	0	40	KHAB	
C[C@@H](c1nnc(SCC(=O)Nc2cccc(I)c2)n1C)N1C(=O)COc2ccccc21	101068840	CPEBAKBVALFBBK-ZDUSSCGKSA-N	549.394	3.637	0	40	KHAB	
CC1=C(C(=O)N2CCOCC2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)NC(=S)N1	102296678	HTTOEVKEVNQVHN-HSZRJFAPSA-N	538.471	3.953	0	40	KHAB	
CCOC(=O)Cn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	103786980	AUKIKMIXLBHGJD-SFKHYTNKSA-N	603.697	3.723	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(Sc5nc(C)cc(O)n5)o4)c(=O)n32)cc1	106104662	GJECEMLMMOPBQY-WKDXJHLXSA-N	578.672	3.744	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C	167232853	FDLBMESFTCUHOE-FQEVSTJZSA-N	526.575	3.762	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222662902	JZWIXTIKWSTMSC-RUZDIDTESA-N	602.551	3.918	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222677009	MNSYGLMMYXIDQW-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
COc1ccc(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)N1CCCCC1	222916883	HJOGDTOVDHEYEL-MHZLTWQESA-N	563.676	3.637	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	223052947	SIXIKBSSQZJAJD-MRXNPFEDSA-N	544.899	3.730	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223082451	WLSDEBLTZJVYKN-AREMUKBSSA-N	542.101	3.878	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223161076	CZNKLIQRRSZUBN-RBUKOAKNSA-N	538.508	3.856	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223470434	ZYYKKEOJQIDQAJ-RUZDIDTESA-N	529.609	3.507	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223746006	TXBYWGXXDJLABH-NDEPHWFRSA-N	551.709	3.854	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cc1	224373106	ZGZWRRHHHQGDNP-UHFFFAOYSA-N	571.721	3.804	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	224523331	FACVSDOESFKFJR-VWLOTQADSA-N	553.681	3.843	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224657486	CMYYBFSYBDEOJN-NRFANRHFSA-N	515.676	3.636	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2cc(Cl)ccc2OC)cc1OC	224716603	JCBOVRBGDMMJLK-UHFFFAOYSA-N	604.125	3.710	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCNc3ccnc4cc(Cl)ccc34)CC2)cc1OC	226074622	CHVDXUIPIVOXPW-UHFFFAOYSA-N	533.050	3.534	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@H](c4ccccc4O)c4sc(=O)[nH]c4S[C@H]23)cc1	245229222	QYHXPBBRMBSVRE-GQSCFXBNSA-N	548.642	3.997	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260809334	RRWSGAXPYDLFHJ-OAQYLSRUSA-N	527.687	3.830	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3F)c(I)c2)C1=O	408549688	XAZMNYZEAYRBJN-LZYBPNLTSA-N	636.155	3.680	0	40	KHAB	
Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1	408579736	OOXIGLVKVVBCII-XMSQKQJNSA-N	544.446	3.732	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCn1ccnc1)c1ccc(Cl)c(Cl)c1	408618845	GLDSJGAPJMLJKB-UHFFFAOYSA-N	511.431	3.909	0	40	KHAB	
O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1	408695792	ZLBDVWFKEVYAIH-SFHVURJKSA-N	509.559	3.549	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408767411	XFPXRQNTJAUAKO-LRUGRNCASA-N	584.650	3.878	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)cc(OC)c4OCC)c(=O)n32)cc1OCC	408955629	YPULEWSNSOHZEB-NXAROGRYSA-N	664.518	3.827	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC	409031890	BFCDMQYRXNVDMZ-GMPUOFRTSA-N	629.529	3.901	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409032113	IXCLAYDALQQKBU-GVMLUORFSA-N	550.633	3.519	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1ccccc1	409144575	KTHRQESVRWBIFP-CFDCUEGPSA-N	535.625	3.672	0	40	KHAB	
CCCCOC(=O)CN1C(=O)S/C(=C\c2cc(Br)c(OCC(=O)OCC)c(OC)c2)C1=O	409194333	ASSFQMWDUUYPEE-YBEGLDIGSA-N	530.393	3.779	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	409332487	FYYPTIXYJHWPCO-YMSBRDKKSA-N	524.664	3.928	0	40	KHAB	
O=C1C[C@H](c2cc(Br)ccc2OCC(=O)Nc2cc(Cl)cc(Cl)c2)N2NC=NC2=N1	409382329	ZYDQQWFMDRKIPE-OAHLLOKOSA-N	511.163	3.949	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1	409410362	MSXZRHPSRWFHJS-UHFFFAOYSA-N	545.683	3.701	0	40	KHAB	
COc1ccc2cc(CN(CCc3ccc(OC)c(OC)c3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1	927543	IVZCXLBVXQSAFK-UHFFFAOYSA-N	518.618	3.900	0	40	KHAB	
CC(C)c1nc(N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c2c3c(sc2n1)C[C@H](C)CC3	1372091	OJQFFQYUIYWUQA-OAHLLOKOSA-N	512.661	3.987	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	2059980	BPBNDMSJTAUIAH-SJJVXOANSA-N	512.587	3.877	0	40	KHAB	
O=C(CSc1ncccc1C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21)Nc1ccc2c(c1)OCO2	2652013	GYFOEPZNJHVQDD-OAQYLSRUSA-N	519.579	3.892	0	40	KHAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)Nc1cccc(Br)c1	3218250	FZGGACHTOMMERJ-UHFFFAOYSA-N	552.230	3.572	0	40	KHAB	
CCCCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C	6162126	CLCMNHVXQUIWHV-UHFFFAOYSA-N	503.628	3.789	0	40	KHAB	
CCOC(=O)CN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O	8384291	IWRWLAIEZAZDRT-WOJGMQOQSA-N	596.399	3.917	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(O)cc2)c(C)c1	12473823	RROBHZUAXWOFAE-JOCHJYFZSA-N	509.632	3.697	0	40	KHAB	
CON(C)S(=O)(=O)c1ccc(Br)c(C(=O)OCc2cc(Cl)cc3c2OCOC3)c1	13029688	DXBKAHGOAFQDPL-UHFFFAOYSA-N	506.758	3.508	0	40	KHAB	
CCOc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13029947	XHJSKLOPMWEGIF-ZBLYBZFDSA-N	505.619	3.638	0	40	KHAB	
CCOc1ccccc1N(CC(=O)NCCCN1CCCCC1)S(=O)(=O)c1ccc(SC)cc1	13670533	SPLUUOLPDVALBR-UHFFFAOYSA-N	505.706	3.995	0	40	KHAB	
CC[C@@H](C(=O)Nc1ccccc1C(=O)NCc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O	13686056	PNVIELYFSNWESR-QFIPXVFZSA-N	501.008	3.848	0	40	KHAB	
CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2F)cc1	17376585	UZNLCJNMRILMKY-SANMLTNESA-N	532.528	3.791	0	40	KHAB	
Nc1nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc(Nc2ccc3c(c2)OCCO3)n1	19899224	YQDMVQNZOHRSHF-UHFFFAOYSA-N	509.614	3.876	0	40	KHAB	
CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)COc2cc(C)cc(C)c2)c1	41077202	PQCWCHFURPGJNY-UHFFFAOYSA-N	525.583	3.603	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	60060643	KVJMZCZDBZUGJB-KRWDZBQOSA-N	590.551	3.967	0	40	KHAB	
COc1ccccc1N(C[C@@H](O)CN1CCC(O)(c2ccc(Cl)cc2)CC1)S(=O)(=O)c1ccccc1	71281372	CAYWPYIINGNRKT-QHCPKHFHSA-N	531.074	3.888	0	40	KHAB	
CCOC(=O)CCNC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)c2ccccc2C)C1=O	95929415	RBJDIDGYPHFNFP-NDEPHWFRSA-N	526.593	3.640	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1	97980339	QJHTWQCISPLKBW-QOMWVZHYSA-N	594.690	3.803	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1cccs1	100814813	SDIHIJLDQSRKDT-IMEWXKHHSA-N	520.588	3.818	0	40	KHAB	
CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(I)c(OCC(=O)O)c(OC)c3)S2)cc1	100949646	ZSAZGVCIJWZOLK-SYEXPRJDSA-N	540.379	3.925	0	40	KHAB	
O=C(CSc1nnc(SCC(=O)NCc2ccc(N3CCCC3=O)cc2)s1)NCc1ccc(N2CCCC2=O)cc1	104155429	PBVJQFKQPHWCQT-UHFFFAOYSA-N	610.787	3.609	0	40	KHAB	
CC(=O)c1ccc(N2CCN(C(=O)CSC(=S)N3CCN(c4ccc(C(C)=O)cc4)CC3)CC2)cc1	215755665	INZIBACBZBOOAL-UHFFFAOYSA-N	524.712	3.581	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222460051	GGEPUAOQSDWXAT-NZQKXSOJSA-N	533.691	3.500	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)NCCc4ccccc4)cc3)cc2)CC1	222636637	VPKGBHJCXDXIIW-UHFFFAOYSA-N	522.623	3.820	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)NCc4ccccc4)cc3)cc2)CC1	222653932	BDCFDAUSNMVXLC-UHFFFAOYSA-N	508.596	3.777	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222785794	DOCJKLHDQNCBKT-HXUWFJFHSA-N	508.084	3.681	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC)c2ccc(C)cc2)cc1	222846215	CPVHPWRKIBBXCO-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223103507	KEOHMVSZXMXSKX-DLBZAZTESA-N	542.471	3.686	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223177740	YNJWDKATBUYAFZ-DEOSSOPVSA-N	572.083	3.860	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	223206913	WECFSLFJFMCKME-AREMUKBSSA-N	541.645	3.891	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223433702	FGPHYIGWKFQEOP-JOCHJYFZSA-N	549.665	3.823	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223528993	GIYNMEFWFOFZGH-RUZDIDTESA-N	630.561	3.763	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223742629	UTVWBXHQQGDRQN-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	223743065	FGTOMXIUSANTHZ-FQEVSTJZSA-N	503.640	3.848	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223958564	ZHIFNGNQIBPDOQ-AWEZNQCLSA-N	520.866	3.821	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223997325	OFRWHNFWZGCHQC-MRXNPFEDSA-N	570.495	3.964	0	40	KHAB	
COc1cccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1	224207558	HODPTFRYCVVKGC-KRWDZBQOSA-N	501.432	3.739	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	224387574	NDDCKXAVXXRISN-QFIPXVFZSA-N	512.047	3.969	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225249333	NBEXGIXWMZJAED-NRFANRHFSA-N	514.475	3.948	0	40	KHAB	
CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1	225516069	ZRKZUOZCJWGRHB-QGZVFWFLSA-N	519.421	3.558	0	40	KHAB	
CN(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]54)[C@H]23)cc1	245228898	IKXRJUVYEZFYKB-UEXMXFAASA-N	541.695	3.621	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	260864225	AAOAOVVYEOKRTP-GCJKJVERSA-N	524.083	3.837	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	260989289	PSQUAAOEKBFXBE-BWKNWUBXSA-N	517.692	3.800	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)NCc1ccc2c(c1)OCO2	408559544	MJQQAJSUBHECDB-UHFFFAOYSA-N	519.373	3.674	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408601706	BIZOEYVBXFNJRP-UHFFFAOYSA-N	541.626	3.548	0	40	KHAB	
CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCCCOC)S(=O)(=O)c1ccccc1	408613900	YLOJXQIGSNENJI-UHFFFAOYSA-N	525.627	3.686	0	40	KHAB	
O=C(NCc1cccnc1)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	408714832	XNECSMLKHUIVMX-HHHXNRCGSA-N	542.617	3.748	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408945279	NSYIHYZQAJWQRZ-BYHQVZLYSA-N	563.857	3.841	0	40	KHAB	
O=C(Nc1ccccc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	408993914	XLOVZBIQQWXPSY-HXUWFJFHSA-N	506.365	3.820	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)Nc5ccc(Cl)cc54)c(=O)n32)cc1	409121110	YJVZQVIXUWJPIK-HOGKFDNTSA-N	538.025	3.561	0	40	KHAB	
O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1)NC[C@H]1CCCO1	409194239	IKXCTJYWPJTANE-QGZVFWFLSA-N	501.830	3.589	0	40	KHAB	
O=C(CN1C(=O)N/C(=C/c2cccn2-c2ccc(I)cc2)C1=O)Nc1ccccc1F	409218200	ZEAXQAVICDJSAT-XDHOZWIPSA-N	530.297	3.752	0	40	KHAB	
Cc1ccc(NC(=O)COc2cccc(/C=C3\NC(=O)N(CC(=O)Nc4ccccc4F)C3=O)c2)cc1C	409382010	JUIWREZVOGINLU-OYKKKHCWSA-N	516.529	3.991	0	40	KHAB	
CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)CN2CCC(C(N)=O)CC2)Cc2cc(-c3cccnc3)ccc21	643566140	QGCSOGSESSUMNA-UHFFFAOYSA-N	582.749	3.533	0	40	KHAB	
COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1	924876	APGHCOHBZDERIY-UHFFFAOYSA-N	510.543	3.838	0	40	KHAB	
COCCN(CCOC)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)c(C)s2)c1	3419934	RNKRFQOQNYTUEF-UHFFFAOYSA-N	525.599	3.933	0	40	KHAB	
COc1ccc(CC(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)Nc3ccc(C(C)=O)cc3)C2)cc1	4259095	JYOAFMUXFGRTTF-RBBKRZOGSA-N	514.582	3.892	0	40	KHAB	biogenic,in-vitro
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC(C)(C)C)c3cccs3)n2)cc1OC	6075108	PPWACOIOFWCLBU-SANMLTNESA-N	592.678	3.832	0	40	KHAB	
CCCCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1C(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	8773149	BUEDIVPRPROXBV-UHFFFAOYSA-N	577.711	3.941	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(C)cc(C)cc4s3)cc2)CC1	11852944	UTFOLBCVHJRFOF-UHFFFAOYSA-N	502.618	3.628	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSCCCC(=O)Nc3c(C)cccc3C)CC2)cc1	12529470	OVVANCWFDUHNSJ-UHFFFAOYSA-N	503.690	3.597	0	40	KHAB	
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C2=O	13128339	GCKGQHHRBALTBL-XDBZFTIUSA-N	523.634	3.788	0	40	KHAB	
CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1	13149951	SSOYEMJGJWXCNU-HNNXBMFYSA-N	509.606	3.717	0	40	KHAB	
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1	20061158	FHNWVLSSEHMHBO-UHFFFAOYSA-N	508.021	3.854	0	40	KHAB	
O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	30863158	MRABZHNEUJNZEV-UHFFFAOYSA-N	518.639	3.572	0	40	KHAB	
O=S(=O)(c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1	33353337	JIAWONVLSQYNIF-UHFFFAOYSA-N	547.120	3.522	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	59418597	KUXOAJGGJUCYDI-MFUBYVTQSA-N	504.608	3.825	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	60060184	VCJWOGGVXSZYLR-UHFFFAOYSA-N	550.058	3.555	0	40	KHAB	
COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc(C(=O)NCCN5CCOCC5)cc4)C(=O)N32)c1	70707303	OSUNTCZVGXXOHW-MFMCTBQISA-N	579.657	3.721	0	40	KHAB	biogenic
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2cccc(C)c2)C(=O)Cn2nnc3ccccc32)cc1	100335366	WEIZQAIOSJZZRQ-PDDLMNHVSA-N	541.652	3.856	0	40	KHAB	
COc1c(C[C@H]2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(CCN(C)C(=O)c2ccccc2)cc2c1OCO2	100755388	WPWHXARGGMHUIZ-QFIPXVFZSA-N	563.994	3.834	0	40	KHAB	biogenic
COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	103099857	GZPIIJSWCLUEOM-GDLZYMKVSA-N	591.686	3.570	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222771021	SRRFWGBPXJTPDS-INIZCTEOSA-N	522.454	3.930	0	40	KHAB	
CC[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223881873	JVQPAJVKZXGQCM-DJJJIMSYSA-N	507.461	3.819	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223959271	XCGLPLMHIXKGBO-DEOSSOPVSA-N	517.692	3.802	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	224099285	XLDFGAFZVLDJDZ-VWLOTQADSA-N	553.681	3.843	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224305256	QEDGIHMUPQJTPH-OAQYLSRUSA-N	524.083	3.838	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	224741264	YAKXQVSJTHLTSK-NRFANRHFSA-N	515.676	3.636	0	40	KHAB	
CCOc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1	224836301	HFGLHOQIAZLYER-UHFFFAOYSA-N	501.992	3.911	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	225043693	YSNCINCSARAUFP-QHCPKHFHSA-N	537.682	3.877	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225417787	ONBLHABAEUIFQZ-SANMLTNESA-N	525.671	3.803	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	225492210	AIMNBNSOFWAQNK-MRXNPFEDSA-N	544.899	3.812	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225599777	QFRNOVRJPVDCRW-HTAPYJJXSA-N	512.047	3.967	0	40	KHAB	
CCCc1cc(Nc2ncc(C)s2)nc(C2CCN(C(=O)[C@H]3CCCCN3C(=O)COC(C)=O)CC2)n1	257304411	SLNIFSWQLQERGK-OAQYLSRUSA-N	528.679	3.588	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC)c2ccccc2)cc1	260572294	MYLHXHNTWCYTNM-JOCHJYFZSA-N	523.655	3.752	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1	260743099	NRFBJJLFLPBGHA-NEKDWFFYSA-N	563.676	3.597	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c1ccccc1	260777228	YWOJYBBDHVMJAX-OAQYLSRUSA-N	541.645	3.972	0	40	KHAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)CC1	408617935	FERGLTHVXXBDDX-UHFFFAOYSA-N	506.068	3.797	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)CC1=O	408641735	MKYQIMXIKLSKPO-KQXJYPEGSA-N	506.942	3.619	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)c2)cc1	408683142	HNLCYAFBTPFZOF-ILJKJKDTSA-N	516.550	3.751	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C\c4ccncc4)c(=O)n32)cc1OC	408815894	VTVPOVOSCWLODT-LMSRTUJASA-N	526.618	3.595	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408839541	AKLVAGKFUUTJGL-KROVIPFCSA-N	558.587	3.538	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	408853560	PNKOROKNXJNAKA-AOLPSBPOSA-N	692.528	3.662	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c2=O)=N1	408861383	RGDLJGBLEYKDLA-KZVLXBEFSA-N	616.534	3.779	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c2=O)=N1	409016482	JLLKCVHFUNWVQB-YENNPUADSA-N	629.485	3.533	0	40	KHAB	
O=C(O)COc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Br	409068604	SBQZNIDFWKJINZ-VIZOYTHASA-N	528.128	3.907	0	40	KHAB	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c2=O)=N1	409121524	WKSGCXZVVYYWRL-LCPUNJGISA-N	528.417	3.816	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c2=O)=N1	409154531	BIPLIQJQXVHXTD-CCORILLZSA-N	626.735	3.884	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1	409171722	FXKPWWQDSLADHJ-SQRDCTCHSA-N	632.742	3.749	0	40	KHAB	
CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)O[C@H](C)CC)C1=O	409215156	ZZXMJUTXDNYEDA-GFQQVXNGSA-N	500.367	3.769	0	40	KHAB	
CC(C)CNC(=O)[C@@H]1CCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)CCCCCCOc2ccccc2C(=O)N1	1615154743	GGQGHMYXGAMAIS-NSOVKSMOSA-N	578.754	3.818	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	2049630	JLEBEJBLYPAJAV-QMGPDGHTSA-N	598.677	3.886	0	40	KHAB	
O=C(NCc1ccc(Cl)c(Cl)c1)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F	3020955	SYRYSJVRSPKQHD-UHFFFAOYSA-N	503.379	3.590	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	3770523	AOUKEYBDIJTSEJ-HCWVEKLQSA-N	526.614	3.953	0	40	KHAB	
O=C([C@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCN(C(=O)[C@H](c2ccccc2)N2C(=O)c3ccccc3C2=O)CCOCC1	4018425	RWQIJERWXRSCCQ-HEVIKAOCSA-N	700.748	3.765	0	40	KHAB	
COc1cc2cc([C@H](c3nnnn3C3CCCC3)N(Cc3cccnc3)C[C@@H]3CCCO3)c(=O)[nH]c2cc1OC	6136458	YHFXZLLETRNANV-WXVAWEFUSA-N	545.644	3.813	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)[C@@H](C(=O)NC(C)(C)C)c3ccc(O)cc3)n2)o1	12477653	AAEOGTPTAVCOSY-HSZRJFAPSA-N	506.538	3.775	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3cccc4ccccc34)n2)cc1OC	12705140	RHVBZKSDVDAMBW-UHFFFAOYSA-N	528.613	3.993	0	40	KHAB	
CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)[C@@H](CC)c3nnnn3CCc3ccccc3)cc2c1	20109381	HROQOGUVYAGQEP-NDEPHWFRSA-N	529.689	3.605	0	40	KHAB	
CC(C)CCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(Cc4ccccc4)CC3)nnc12	20131866	OGRYPKCYPZSFJR-UHFFFAOYSA-N	506.676	3.819	0	40	KHAB	
CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O	33480927	HAYFIUDGHFYWJN-VAZXNAHHSA-N	508.644	3.986	0	40	KHAB	
CCOc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5OC)sc4n3)CC2)cc1	35447150	MYWXLJVNBUYGRE-UHFFFAOYSA-N	520.615	3.575	0	40	KHAB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O	38152354	GVLFIWKZCGDFTO-UHFFFAOYSA-N	546.049	3.880	0	40	KHAB	
COc1ccccc1CN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	70692320	JJKATDSZJFBADD-LFNVBFKESA-N	541.007	3.993	0	40	KHAB	biogenic
O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2	70706585	HTKSYLRHCHFDLG-CTQZMECCSA-N	554.990	3.713	0	40	KHAB	biogenic
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2OCC)[C@H](C)C1	97977100	CEDRPBBAOWWZTP-OAHLLOKOSA-N	537.487	3.875	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)[C@@H](CC)c3nnnn3C[C@@H]3CCCO3)cc2c1	100375336	ZWFQNDCIFMYESL-ZCYQVOJMSA-N	546.628	3.975	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSC2=N/C(=C/c3cn(C)nc3C)C(=O)N2CCCOC)sc(C)c1C	101610903	DIMLZLPKSCJCKT-WOJGMQOQSA-N	533.676	3.531	0	40	KHAB	
Cc1cc(C)cc(-n2c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nnc2-c2ccc(Br)cc2)c1	102864734	YSOYEPLWCFVGEE-GOSISDBHSA-N	535.489	3.709	0	40	KHAB	
O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccccc1NS(=O)(=O)c1ccc(Br)s1	102896730	GCMUAFDEVLJJGF-UHFFFAOYSA-N	535.397	3.764	0	40	KHAB	
CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2)CC1	105318742	SUMFUSCKNUXHTQ-UHFFFAOYSA-N	563.499	3.918	0	40	KHAB	
Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1CCc1ccc(S(N)(=O)=O)cc1	107826229	NBBYEEJWDVWKSF-UHFFFAOYSA-N	542.042	3.543	0	40	KHAB	
COc1ccccc1OCCNC(=O)[C@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	108449380	JSYBSCYBFUCPFU-CYFREDJKSA-N	605.688	3.867	0	40	KHAB	biogenic
CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCCN(CCNC(=O)[C@]13CC[C@](C)(C(=O)C1)C3(C)C)CCNC(=O)[C@]13CC[C@@](C)(C(=O)C1)C3(C)C)CC2=O	150415416	SEJRDGJLSUYKMR-ZDEACVEBSA-N	680.931	3.994	0	40	KHAB	
COC(=O)c1cn(C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)c2ccccc12	222623807	RXLJNJCAWVOGJG-DEOSSOPVSA-N	506.536	3.733	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NCCCNc1ccnc2cc(Cl)ccc12	222774873	CLZUVUSRHBHTQE-UHFFFAOYSA-N	517.051	3.978	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223054565	QISFAOPWPHKJEQ-FQEVSTJZSA-N	533.691	3.582	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC)cc1	223090798	XYUOGSQGIWEUNI-AREMUKBSSA-N	542.101	3.957	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223111400	GUKMXDGAZFMBFB-IBGZPJMESA-N	538.508	3.857	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223151020	BQAJMBSBXLBOIS-HXUWFJFHSA-N	524.083	3.837	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	223206971	WOPGJWCECROPPA-SANMLTNESA-N	541.645	3.891	0	40	KHAB	
Cc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1Cl	224137190	KZNLNJYNHKBVNL-UHFFFAOYSA-N	534.993	3.949	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224567100	KADFZTYLAPAHJI-DEOSSOPVSA-N	501.693	3.957	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224717676	MWAQVVTYPRUADF-SFHVURJKSA-N	566.518	3.700	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	224982718	SKJVNWYYGWGUMG-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
Cn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)Cc4cccc(Br)c4)CC3)ccc21	225051151	QYEQCKDIXNLPTH-UHFFFAOYSA-N	524.462	3.543	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225228463	RJUJJXHGMFYHCP-JKSUJKDBSA-N	516.010	3.716	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225435333	BFJQDYHAFKULEA-JOCHJYFZSA-N	508.084	3.791	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225541578	NKLGGYKBHMSTDF-MRXNPFEDSA-N	500.448	3.701	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225560368	MVKXACQHWPAOKL-VWLOTQADSA-N	619.525	3.752	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2	225611471	KCYWSKVXWLDIDE-DEOSSOPVSA-N	572.083	3.611	0	40	KHAB	
S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1nc(N2CCCC2)cc(N2CCOCC2)n1	225997437	HCSVCEYUIZIHAE-UHFFFAOYSA-N	517.099	3.602	0	40	KHAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	226032146	QTKARVHFLVKXEZ-DEOSSOPVSA-N	529.014	3.807	0	40	KHAB	
COc1ccc(C(=O)NC(NC(=O)c2ccc(OC)c(OC)c2)C(=O)c2ccc(Br)cc2)cc1OC	226759602	BDLFADFDPDVFOL-UHFFFAOYSA-N	557.397	3.852	0	40	KHAB	
O=C(C[C@]1(COc2cccc(Cl)c2)CN(S(=O)(=O)Cc2ccccc2)CCO1)N1CCCCC1	257250026	JKSHHRRHTUPIOE-RUZDIDTESA-N	507.052	3.722	0	40	KHAB	
Cc1cc(OCC2(CC(=O)N3CCOCC3)CCN(S(=O)(=O)c3cccc(F)c3)CC2)ccc1Cl	257255621	KIFMRDGTENCKAW-UHFFFAOYSA-N	525.042	3.886	0	40	KHAB	
Cc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C	260887004	PWLOZVRQSSPKOF-OAQYLSRUSA-N	505.656	3.931	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	260964054	LKFKCQIIDVROBJ-MBSDFSHPSA-N	524.083	3.691	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	260991375	QDAAGYBGIMQKKT-AVRDEDQJSA-N	552.093	3.947	0	40	KHAB	
Cc1cc(C)cc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC[C@H]2CCCO2)c1	408576872	ONZWLMTZIJTKAC-LJQANCHMSA-N	513.392	3.638	0	40	KHAB	
COC(=O)c1c(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)sc2c1CCC2	408619089	LWJLIDOBWPKZLH-UHFFFAOYSA-N	500.598	3.866	0	40	KHAB	
O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O)Nc1ccc(Br)c(Cl)c1	408688840	RFMTUUZKTOITCC-CQSZACIVSA-N	521.751	3.673	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)cc2)c1	408701602	AWZHVNQDFPTSON-UHFFFAOYSA-N	543.667	3.686	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	408714535	AYDQKGMLYQFHLU-UQBPGWFLSA-N	556.040	3.844	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408834128	TWDWZLWCMCWIJZ-QCHPHUCNSA-N	587.492	3.977	0	40	KHAB	
CCOC(=O)COc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OC(C)C)=C(C)N=2	409033572	LZYOAVJNMQXZLB-WWFXOLRUSA-N	564.660	3.527	0	40	KHAB	
COc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1	409072399	RUQBSYOMQJFVKU-UHFFFAOYSA-N	708.588	3.739	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1	409083598	SZRQABWCDQECKJ-RTOMEVGKSA-N	615.502	3.511	0	40	KHAB	
CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)/C=C/c2ccccc2F)CCCCOC[C@@H](O)[C@H]1O	643551599	YTJDYJIUHOEOGT-SUUPTBTDSA-N	588.692	3.911	0	40	KHAB	
O=C1CN(C(=O)c2cncs2)CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](Cc2ccccc2)N1	643559595	ZGAHUAKORYCRBF-FQEVSTJZSA-N	527.046	3.569	0	40	KHAB	
COCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)CN(C)C)Cc2ccccc21	643572036	VBRHDJAKGQVQLJ-UHFFFAOYSA-N	501.071	3.506	0	40	KHAB	
CC[C@@]12C=CCN3CC[C@]4(c5cc([C@]6(C(=O)OC)C[C@H]7CN(CCc8c6[nH]c6ccccc86)C[C@@](O)(CC)C7)c(OC)cc5N(C=O)[C@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32	1565536192	OGWKCGZFUXNPDA-MBQUARSUSA-N	824.972	3.518	0	40	KHAB	
Cn1cc(C(=O)N2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)c2ccccc21	1615105854	DFHQSKBLUMPQSM-QUFBTCJSSA-N	568.718	4.000	0	40	KHAB	
O=C1CN2CCN(S(=O)(=O)C3CCCCC3)C[C@@H]2COc2ccc(-c3ccc(F)cc3F)cc2N1	1772594651	DCTIBGNABJWGKM-LJQANCHMSA-N	505.587	3.611	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1O	906325	IJJJLPBMKATKKY-SSEXGKCCSA-N	565.586	3.965	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@@H]1c1cccc(OC)c1	2049637	GENPOTOBTTXZJG-LMTOTAIGSA-N	542.613	3.658	0	40	KHAB	
CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nc21	2751162	OWVIDTLNJDCHFL-UHFFFAOYSA-N	525.641	3.988	0	40	KHAB	
COc1ccc(CCNC(=S)N(Cc2cccnc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1OC	6162708	BUZUHLNWAXRPIE-UHFFFAOYSA-N	532.622	3.788	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@@H](C(=O)NC1CCCC1)c1ccc(C)cc1	6600107	NAJGCKBKGWJASQ-AREMUKBSSA-N	522.625	3.843	0	40	KHAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1ccc(OC)c(OC)c1	6860666	BYIPVSKMKKKRFO-XMMPIXPASA-N	553.685	3.954	0	40	KHAB	
CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)n2-c2ccccc2)s1	11852255	BWQKRDNHEXXTLQ-UHFFFAOYSA-N	601.736	3.917	0	40	KHAB	
Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2F)cc1	12480919	OZNLLFCEXGYXHK-RBISFHTESA-N	515.589	3.944	0	40	KHAB	
COCc1nn2c3c(nnc2c1-c1ccc(OC)c(OC)c1)C(=O)C[C@H](c1ccc(OC)c(OC)c1)C3	13639467	VTUCTYJGUOBVBN-QGZVFWFLSA-N	504.543	3.885	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4F)CC3)cc2c1	19826091	DXWZKQRHXYSMBG-HHHXNRCGSA-N	509.589	3.922	0	40	KHAB	
COc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)c(OC)c1	32727328	IGATZUHPSWNLFO-QHCPKHFHSA-N	524.643	3.789	0	40	KHAB	
CCCOc1ccc(N2C(=O)C[C@@H](NCCCCCCN[C@@H]3CC(=O)N(c4ccc(OCCC)cc4)C3=O)C2=O)cc1	33353612	UIZBCCFUSRDCKD-VSGBNLITSA-N	578.710	3.968	0	40	KHAB	
COc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc3c([nH]c4ccccc43)c2=O)cc1OC	38139079	QNWMLHGHCUYXEW-UHFFFAOYSA-N	529.578	3.714	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1ccc(OC)cc1	59246205	PWVZIPUHRIGTAX-QAHUDSGCSA-N	512.587	3.650	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)Cc2c(F)cccc2Cl)cc1	59837724	HRRQRFNERFXMGG-UHFFFAOYSA-N	568.092	3.545	0	40	KHAB	
Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4cccc(Br)c4)CC3)CC2)c1C	60060551	RQRKKVGFBCSKLN-UHFFFAOYSA-N	534.520	3.957	0	40	KHAB	
Cc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3ccccc32)c(Cl)c1	62728314	VOVHQWWCHFIDAZ-UHFFFAOYSA-N	501.930	3.862	0	40	KHAB	
CC(C)NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nn(Cc4ccc(F)cc4Cl)c(=O)n3c2c1	64587992	MCHSMSLELVQINH-UHFFFAOYSA-N	519.964	3.838	0	40	KHAB	
O=C(CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)COc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1	97995322	XTFGHZUEHYPABC-NSOVKSMOSA-N	558.631	3.808	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1	100284078	HBTPYCUNBSDTSW-XMMPIXPASA-N	529.622	3.846	0	40	KHAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2c[nH]c3ccccc23)cc1C	100325826	MCRBXGHMBHVDSC-HOYKHHGWSA-N	546.653	3.606	0	40	KHAB	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O[C@@H]3CCCCO3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	101132017	IWOLKNXGXZJHEV-CVDVTPSQSA-N	630.694	3.733	0	40	KHAB	
CCOC(=O)C1=C(CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)NC(=O)N[C@@H]1c1ccco1	102220396	CAMPQYOPBYEYSI-HSZRJFAPSA-N	560.636	3.817	0	40	KHAB	
CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3)[C@@H]1CCS(=O)(=O)C1	103079284	YDJNEXLWZHKCGU-GOSISDBHSA-N	531.725	3.762	0	40	KHAB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1	103089306	HESNPBKFOHLLKJ-MRXNPFEDSA-N	571.677	3.601	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1	107871806	YJDFVXTYTSTCNT-INIZCTEOSA-N	568.073	3.951	0	40	KHAB	
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3[C@@]45CCN4CC=C[C@](CC)(C[C@]3(O)C(=O)OC)[C@@H]45)C2)C1	150399931	NQOBDFYRXCOLSX-CFVKESHGSA-N	766.936	3.976	0	40	KHAB	
C[C@@H](C(=O)NCCCO)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222787308	FUJGVEJJGDKDDN-IBGZPJMESA-N	578.062	3.575	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223421922	XSTKCVNQHLVYHB-AREMUKBSSA-N	525.646	3.676	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O	223488104	KHUBVCFUSSWTON-SANMLTNESA-N	515.585	3.978	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223527320	GBCCZQYSERXCIT-XMMPIXPASA-N	616.534	3.720	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223606685	BEGDOLAVVBRAFL-QFIPXVFZSA-N	615.534	3.788	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223783419	GHZXCPOYVDTUPG-QHCPKHFHSA-N	508.084	3.993	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224053297	XAWAZEQIKXSYKF-MUUNZHRXSA-N	568.715	3.913	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224415153	GCLPMYVAMFYBDX-QGZVFWFLSA-N	561.507	3.935	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224614527	QJEIKJFJKUVDJN-VWLOTQADSA-N	515.676	3.543	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225241115	PWXLQEXHOLZRQM-WOJBJXKFSA-N	521.655	3.713	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225340051	FRCFJXHKFMZUSV-HOTGVXAUSA-N	540.469	3.860	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225626205	BWCQRMKRRCRRSF-VGOFRKELSA-N	512.047	3.967	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1	225871506	QWKJYDKLHCKWQB-UHFFFAOYSA-N	569.680	3.507	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1	225939640	HMFFTTFMFIYNJE-UHFFFAOYSA-N	543.711	3.734	0	40	KHAB	
CC(C)Cc1cc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)CC2)n(C)n1	257305761	SRKXWRKWUMKBEZ-UHFFFAOYSA-N	530.113	3.738	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1	260745366	BRVBSZPMDYYSTO-OAQYLSRUSA-N	543.686	3.746	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260767550	VDARIVBLTZSPOP-JOCHJYFZSA-N	517.692	3.882	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1	408620273	LMEDIBZCGKNPET-UHFFFAOYSA-N	508.568	3.592	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(Cl)c2)cc1	408636292	NNYHERQJGLGQAG-UHFFFAOYSA-N	574.055	3.601	0	40	KHAB	
CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)cc1	408656274	NBLWIHQQYGFPDV-KRWDZBQOSA-N	517.376	3.777	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c2=O)=N1	408839635	BLQMPHZBFWOQDG-QDNAUZDWSA-N	692.528	3.664	0	40	KHAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C4\C(=O)Nc5ccc(Cl)cc54)c(=O)n32)c1	409117471	NUPPBVZPIATHNY-QQYUXEJHSA-N	557.031	3.858	0	40	KHAB	
CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	409355174	JMBSZYMWUAHALO-UHFFFAOYSA-N	533.485	3.976	0	40	KHAB	
CC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)nnc12	585148593	PWOOTPXBHPSTNG-UHFFFAOYSA-N	551.091	3.900	0	40	KHAB	
CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccnc(N4CCCC4)c3)CCO2)C1=O	643556416	LRMOFNYGJIOHPF-GDLZYMKVSA-N	506.647	3.547	0	40	KHAB	
COc1ccc(CN2CC(=O)N3CC[C@@H](CC(=O)NCCN4CCCC4)[C@@H](C=CCOc4ccccc4C2)C3)cc1	958317828	QKPWXBAMRUVUPS-NSOVKSMOSA-N	560.739	3.713	0	40	KHAB	
O=C1NC2(CCOc3cc(-c4ccccc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1cccc(F)c1)CC2	1548889933	MHEHPCITIPXWAR-SXOMAYOGSA-N	579.694	3.550	0	40	KHAB	
COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1	918437	ZOZCQRYUKCRSCB-UHFFFAOYSA-N	506.580	3.742	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(Cc2ccccc2OC)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	1373864	MAGLVEYQRSJBFI-UHFFFAOYSA-N	554.607	3.554	0	40	KHAB	
C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccccc1	2649846	LJBFBMQCIACEPG-FQEVSTJZSA-N	510.550	3.578	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1OC	2938186	KKJMMFAJOVUXCY-QFIPXVFZSA-N	547.471	3.715	0	40	KHAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCN(C(C)C)C2	3007130	SLTOJAXZQCAMJN-UHFFFAOYSA-N	505.662	3.728	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1	6077521	IDTVIKVQGBGGPA-RUZDIDTESA-N	535.624	3.728	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(OC)c(O)c(OC)c4)c(=O)n32)cc1	8451530	UVIFFDICVLPHPJ-CSJROMOCSA-N	571.655	3.995	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc2C)cc1	10112113	GLZVBRFHELDYGH-UHFFFAOYSA-N	527.668	3.559	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(C2CCCCC2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N	12473458	HQOSZBHEAOCTRP-NRFANRHFSA-N	501.628	3.928	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2OC)c1	12483428	TVMWHCCRKNVRHT-DFHRPNOPSA-N	529.597	3.518	0	40	KHAB	
CC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	12489613	HFLWESASGJVYIL-ZEQKJWHPSA-N	519.623	3.750	0	40	KHAB	
CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(C4CCN(C(=O)OCC)CC4)CC3)C2=O)cc1	15080817	OWKKIVXWFQEHHJ-XMMPIXPASA-N	513.635	3.856	0	40	KHAB	
Cc1cc(NC(=O)NC(=O)c2ccccc2NC(=O)[C@H](C)N)ccc1Oc1ncc(Br)cn1	17219391	PLLJSVYLRCMYEJ-ZDUSSCGKSA-N	513.352	3.587	0	40	KHAB	
CCc1ccc(N(CC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)S(=O)(=O)c2ccccc2)cc1	19855869	GIBSMCMWZHIUJX-UHFFFAOYSA-N	510.568	3.656	0	40	KHAB	
CN(c1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1)S(=O)(=O)c1ccccc1	19937851	UPDSQAIYAXCPPY-UHFFFAOYSA-N	500.020	3.893	0	40	KHAB	
Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)c(C)c1	19941262	AONPJUOFJXURRI-PGUFJCEWSA-N	501.624	3.612	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)cc1	20060775	LVZMMEIXLSBFRP-UHFFFAOYSA-N	501.630	3.817	0	40	KHAB	
CCc1c(C)sc(NC(=O)CCSCCC(=O)Nc2sc(C)c(CC)c2C(N)=O)c1C(N)=O	20191348	DJNHHXKHPLIDMV-UHFFFAOYSA-N	510.707	3.840	0	40	KHAB	
CCOC(=O)C(C(=O)OCC)[C@H](c1ccccc1)N1CCN([C@@H](c2ccccc2)C(C(=O)OCC)C(=O)OCC)CC1	22584184	OFDRRDVIJWPPMY-NSOVKSMOSA-N	582.694	3.571	0	40	KHAB	
CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	59503698	QNZDWDYZBHUZOU-UHFFFAOYSA-N	564.085	3.579	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@H](C(=O)NC(C)(C)C)c2ccc(C)o2)cc1	100276114	BNZBJDMKPFJYKL-MHZLTWQESA-N	576.654	3.952	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1OC	100309062	PKAUUACGNGAYRV-QFIPXVFZSA-N	557.698	3.736	0	40	KHAB	
COc1cc(C(=O)N[C@@H](CCSC)C(=O)OCC(=O)c2ccc(Br)s2)cc(OC)c1OC	100919921	FSPNHZQWVVQDGY-ZDUSSCGKSA-N	546.461	3.814	0	40	KHAB	
CCc1ccc2c(c1)[C@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2	101385483	GFMHPHQBITXXLU-MUSMBDMCSA-N	548.599	3.669	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3oc4ccc(Br)cc4c3C)CC2)c(C)c1	101869930	PPIXXBKYRDLIJG-UHFFFAOYSA-N	549.443	3.810	0	40	KHAB	
CCCOc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C(C)=O)CC4)c3)n2)cc1	103023031	BCAFTHCHJXCPJV-UHFFFAOYSA-N	528.656	3.704	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3Br)c(=O)n2[C@@H]1c1ccc(F)cc1	103784843	NDFUYYUVIPOSOG-JAORQVBISA-N	531.403	3.709	0	40	KHAB	
O=C1[C@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	104157117	RGTCLZAHQBUAES-FHADKLEKSA-N	540.963	3.718	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)[C@@H]2[C@H]3C=C[C@]4(CN([C@H](c5ccc(Cl)cc5Cl)c5nnnn5-c5c(C)cccc5C)C(=O)[C@H]24)O3)CC1	150643862	XXYCGVNNGXOORK-JFXIIXACSA-N	666.566	3.758	0	40	KHAB	
COc1ccc([C@@H](CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)N(C)S(=O)(=O)c2ccccc2)cc1	216510178	ACEOPYFHMOMADP-AREMUKBSSA-N	551.665	3.520	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222699249	MZFOWZHSBVDFJD-MRXNPFEDSA-N	500.448	3.540	0	40	KHAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222777795	GZDLCERUWJGXOK-MUUNZHRXSA-N	586.705	3.990	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	223054148	GMXZAJHPMCKSGE-GOSISDBHSA-N	546.487	3.922	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223232149	ZWODAIXVTKNWFU-JKSUJKDBSA-N	560.461	3.825	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223946906	UNAHIJORJGNIOV-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1	224561290	UETWZZMHWQRRGG-UHFFFAOYSA-N	511.619	3.554	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	224723059	CPBLRJSYDUXOHA-IBGZPJMESA-N	608.555	3.853	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	224955665	APKUBBJTTHPRNE-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225086199	BGAOGGBXBDEACV-FCHUYYIVSA-N	517.692	3.882	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225296896	FMNUYGHNJFKHKT-FQEVSTJZSA-N	558.484	3.822	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225350855	YRZBBIPWVOESPN-FQEVSTJZSA-N	558.484	3.822	0	40	KHAB	
CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CC(=O)Nc5cccc(C(F)(F)F)c5)C(=O)[C@H]43)[C@H]21	245229177	PQHQDFWODJHZDU-RUMMTXRXSA-N	537.585	3.713	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)CC2)c1	257234664	GUOLHQCLEDSXSP-UHFFFAOYSA-N	580.147	3.680	0	40	KHAB	
CCN(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1	260728434	BCXMBWQQLZNMGW-RUZDIDTESA-N	542.057	3.504	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	260999214	RKJZGCOOUNXXNO-RBUKOAKNSA-N	524.083	3.837	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	261030987	JOSIJOFFTZTAGI-QGZVFWFLSA-N	584.533	3.564	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	408622726	QUFYWOUOIRDOPP-UHFFFAOYSA-N	516.547	3.772	0	40	KHAB	
CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)cc1	408638891	UTHZCPQDJBGFCU-QFIPXVFZSA-N	515.518	3.862	0	40	KHAB	
O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1	408640149	HXWFNSBRJBPCTO-JFBZGBKQSA-N	502.954	3.856	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)cc1	408687382	USMDWCDHECXJHP-ZRZAMGCNSA-N	504.539	3.751	0	40	KHAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1	408688356	QQQCVDTXTMQSAO-DHIUTWEWSA-N	504.539	3.751	0	40	KHAB	
CCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1	409022939	IKQQUZZEEVTURI-KMBIYUNPSA-N	536.650	3.993	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3C)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409039790	SDVPAJNHMDKOPN-GJFKPFFXSA-N	506.624	3.903	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3OC)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409091688	RLUCOJVWHNXQKW-IMEWXKHHSA-N	603.491	3.595	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1ccccc1	409119808	UGVXCHDNCUVJAV-SNCOZNQQSA-N	521.598	3.566	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)Cn2ccc(C(F)(F)F)n2)Cc2ccc(Cl)cc21	643588751	IPCNQQFXYALSPT-UHFFFAOYSA-N	529.991	3.678	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cccc(OC)c2OC)cc1	933270	MHYQUAGUVBNHKA-UHFFFAOYSA-N	522.645	3.718	0	40	KHAB	
O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1I	2316451	VDANFSITXSRQAZ-UHFFFAOYSA-N	544.421	3.675	0	40	KHAB	
Cc1c(-n2c(SCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C	2639389	MSJCUWFFYXNPNI-UHFFFAOYSA-N	523.574	3.529	0	40	KHAB	
CS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nc4ccccc4[nH]3)c2)cc1	6296809	RUDRCUBTJCUCRU-UHFFFAOYSA-N	504.977	3.673	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1	6407126	WPTUSMLDEUGRQL-UHFFFAOYSA-N	506.536	3.685	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	10449289	DGHMEKRMMXFJOF-UHFFFAOYSA-N	512.584	3.506	0	40	KHAB	
O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	12541158	CNMMUFQSROOCPU-UHFFFAOYSA-N	510.971	3.799	0	40	KHAB	
CCCCNc1ccc(S(N)(=O)=O)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1	12563577	XMWHNEIWTADAAU-UHFFFAOYSA-N	520.608	3.738	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC(C)(C)CC)c1cc(OC)ccc1OC	13023939	KEYDJBMIJOASSV-AREMUKBSSA-N	525.650	3.750	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N(Cc3ccccc3)Cc3cccnc3)cc2c1	19972977	YWQUNDGOXRHBLH-MHZLTWQESA-N	509.614	3.910	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1	22247857	IDPYCOOWHBJCSI-HHHXNRCGSA-N	521.683	3.941	0	40	KHAB	
Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCN(C(=O)c4ccco4)CC3)s2)cc1	59690975	DJKAFWIWFKCKDS-UHFFFAOYSA-N	571.702	3.981	0	40	KHAB	
C[C@@H](NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1	59987763	SFFKLGXFKKUSIE-MRXNPFEDSA-N	525.023	3.955	0	40	KHAB	
COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](C)C(=O)O)C(=O)N32)c1	70700931	PVTIRADOJZIYSP-JRWZBITLSA-N	538.560	3.862	0	40	KHAB	biogenic
CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O	100370217	GBDZOIBRFHWCML-ISKFKSNPSA-N	532.601	3.584	0	40	KHAB	
CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)n(CC)c12	100820395	LHFUMDRRTNGCJW-NGKHFMBDSA-N	503.646	3.660	0	40	KHAB	
COc1cc(/C=C2/C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(Br)c1OCC(=O)O	107399027	JGYSWLDORCEMJO-ACAGNQJTSA-N	523.723	3.549	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(C)c(Cl)c3)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	113635333	VWUXOHFXNHENDF-UHFFFAOYSA-N	576.140	3.994	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	222407163	FZPFEJCEBJPSHY-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222462648	QDRBCSWKEQBVKD-DEOSSOPVSA-N	574.099	3.509	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	223020698	DAKGSDMNJWIAAC-RUZDIDTESA-N	511.619	3.883	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	223086837	FSZLPGPMSJMQLM-VWLOTQADSA-N	511.619	3.883	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223245681	QILGKGYGORLMDT-ROUUACIJSA-N	564.502	3.706	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O	223401420	CXGUBILEMCVQFZ-QFIPXVFZSA-N	509.628	3.691	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	223438327	UPNKDNSFOFMQGD-VWLOTQADSA-N	553.681	3.761	0	40	KHAB	
COc1cccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1	224204021	OCTXJABRISDVRB-MRXNPFEDSA-N	501.432	3.739	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224305587	XYRFGMDUFMTZSP-QHCPKHFHSA-N	524.083	3.838	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224311840	IZKBERHYFRQGFZ-MUUNZHRXSA-N	567.683	3.961	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	224713284	AMFZDGRSCXAPQE-SFHVURJKSA-N	566.518	3.700	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224806152	OGDBUEZGFFDLLO-HXUWFJFHSA-N	535.110	3.819	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225066928	LLWFMCXMCLWLPQ-RTBURBONSA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225075939	MCYHEHCGGULTDP-LEWJYISDSA-N	531.675	3.602	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	225435996	JOQXKSGVBMEMDK-RUZDIDTESA-N	509.672	3.982	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225626949	WBCASCNDYRCVNJ-RUZDIDTESA-N	544.073	3.501	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CCc2nc(-c3ccc(I)cc3)no2)CC1	225839791	XGSJOSYUWWARNE-UHFFFAOYSA-N	518.355	3.631	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3c4ccc(Br)cc4C[C@@H]3C)C2)cc1OC	260752127	XLTPZWDKETXROO-HOTGVXAUSA-N	523.449	3.845	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260887641	KCIAIKSGRNEIPS-QGZVFWFLSA-N	544.501	3.958	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	260974642	NCMZAFQHTPKLQG-UXHICEINSA-N	521.655	3.713	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260989013	MWAQVVTYPRUADF-GOSISDBHSA-N	566.518	3.700	0	40	KHAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NC12CC3CC(CC(C3)C1)C2	408627533	NVWWVDNDCKPXHP-UHFFFAOYSA-N	500.592	3.877	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)Cc2ccccc2)cc1	408635605	FTBBRHYGCCWUTD-UHFFFAOYSA-N	542.610	3.719	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1	408694130	CDMJNSINYDGZTG-UHFFFAOYSA-N	513.641	3.668	0	40	KHAB	
COc1c(I)cc(/C=C2\SC(=O)N(C)C2=O)cc1I	408809052	GKXPZOWZXPFRMI-UITAMQMPSA-N	501.083	3.571	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c2=O)=N1	409041615	AUNFORSDEIHEAO-FCKOQQNDSA-N	514.559	3.757	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409089635	JHXLXOZVAVPNFK-WLPTYJMBSA-N	647.544	3.994	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1	409122658	ARJRWXFNGGQTEE-LZYBPNLTSA-N	522.329	3.856	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(Cl)c1OCC(=O)OC	409159322	SQBKMIGKTYBGEY-UWVJOHFNSA-N	548.957	3.694	0	40	KHAB	
COCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)CCC(=O)O)Cc2ccccc21	643572905	OIECNQJUHDXFKD-UHFFFAOYSA-N	516.038	3.809	0	40	KHAB	
CCc1ccccc1NC(=O)CN1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3	1615130455	YPOANUGBFLOGJD-CCNCKIRNSA-N	572.750	3.869	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1	919585	GTILBKNMJRBYCC-UHFFFAOYSA-N	534.590	3.902	0	40	KHAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccccc2Cl)C(=O)Cn2nnc3ccccc32)cc1	6904101	UIXDYZFCGAZXSO-FIPFOOKPSA-N	576.053	3.937	0	40	KHAB	
O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1	8685516	AZPWNADOCZIEAW-UHFFFAOYSA-N	533.603	3.759	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@H](c1cccs1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	9193837	UBRPSXKJXKOMSU-NLFFAJNJSA-N	507.591	3.697	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1Cl	12486597	JCAYQGRIYXRHPU-CPJSRVTESA-N	525.989	3.741	0	40	KHAB	
CC(=O)Nc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)c3)n2)cc1	13147589	MHMQGPLAGPUBLU-HZPDHXFCSA-N	514.629	3.819	0	40	KHAB	
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	19796001	CIWBQSYVNNPZIQ-AFPZPSHSSA-N	504.595	3.818	0	40	KHAB	
O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2cccc(F)c2)N1CCCN1CCOCC1	20308278	RTIKTKWCEDITCE-OAQYLSRUSA-N	501.352	3.962	0	40	KHAB	
CCOc1ccc(C(=O)Nc2cc(S(=O)(=O)CC)ccc2OCc2cc(=O)n3oc(C)cc3n2)cc1	35378709	NRDPHFDAKUBCEQ-UHFFFAOYSA-N	511.556	3.620	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)Cc2ccc(Cl)cc2)c(C)c1	59837902	XBPMJHMJMYVVLQ-UHFFFAOYSA-N	620.193	3.793	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)c1cccc(S(=O)(=O)N2CCCCC2)c1	97980355	DZLQVBMWVASOFN-QNGOZBTKSA-N	534.059	3.981	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc(Cl)cc1	100329963	FFBJGYQDYAKBQU-ZJSXRUAMSA-N	553.044	3.830	0	40	KHAB	
CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(I)cc3)cc2)CC1	105316378	BBIYPIZXAHSAKA-UHFFFAOYSA-N	536.439	3.723	0	40	KHAB	
COc1cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc(OC)c1OC	105317673	LKFJUDXRMMBYFM-UHFFFAOYSA-N	540.667	3.863	0	40	KHAB	
CN(C)S(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1)c1ccccc1F	113516854	SXRMQFKRFYVZHC-QFIPXVFZSA-N	554.644	3.800	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1	113639887	XIGUBTYXJNLKMG-UHFFFAOYSA-N	543.425	3.747	0	40	KHAB	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170621367	LLIDXSLTGXJBBQ-UOANIGEWSA-N	647.427	3.684	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCCC(C)C)cc1	222873037	BFFIVLKLAQCZEK-HXUWFJFHSA-N	505.656	3.636	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccc(F)cc2)C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1	222889568	LDZCHTVTFUBATQ-JOCHJYFZSA-N	581.710	3.984	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222919734	CXPLYAXLRPGWCB-OAQYLSRUSA-N	538.508	3.590	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223114679	PSIBBUNDPBHZBT-QGZVFWFLSA-N	512.047	3.620	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223162995	FZROUYDYGUXGSU-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223239514	NQPGJYZXAKVJCB-MHZLTWQESA-N	521.683	3.846	0	40	KHAB	
CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	223305806	VWUDBXWJHOSVET-HHHXNRCGSA-N	507.656	3.824	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223702167	YHRQENIJFLRPFD-CQSZACIVSA-N	520.866	3.966	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCCOc2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223778165	YAVCNLJXUZTNBP-UHFFFAOYSA-N	544.626	3.502	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1	224702995	ZFQWMXSJJVZMQC-OAQYLSRUSA-N	551.665	3.778	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224938065	WORBSJZPPMWGSC-QGZVFWFLSA-N	514.475	3.866	0	40	KHAB	
COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccccc2CN2CCCC2=O)cc1OC	224946676	CWOHJHGPYITYAL-KQWNVCNZSA-N	503.555	3.507	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225433818	RLHMTALMNLDRFN-JOCHJYFZSA-N	538.508	3.591	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	225444163	AADQTHPQLBXMQN-IBGZPJMESA-N	544.471	3.808	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)c2)cc1C	226056097	GBQVAASVUXILFJ-UHFFFAOYSA-N	585.748	3.935	0	40	KHAB	
CCOc1ccc(N(CC(=O)NCc2c(OC)cccc2OC)S(=O)(=O)c2cc(C)ccc2OC)cc1	226059358	QQANQAJIVNYAJD-UHFFFAOYSA-N	528.627	3.931	0	40	KHAB	
CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)cc1	226404324	URWDOMIRPKGNRM-AVEAAEHCSA-N	512.562	3.601	0	40	KHAB	
O=C(C[C@]1(COc2cccc(Cl)c2)CN(S(=O)(=O)c2ccccc2F)CCO1)N1CCCCC1	257239410	HPDILSJSOTWNPR-XMMPIXPASA-N	511.015	3.720	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CC3(CCN(CC(=O)Nc4ccc5c(c4)oc(=O)n5C)CC3)OC[C@H]2Cc2ccccc2)cc1	257321234	WASPSLUCPIJHID-AREMUKBSSA-N	604.729	3.545	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1	260884249	PJHCKOYDONXGTH-AREMUKBSSA-N	565.692	3.654	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3C)cc2)c(OC)c1	408701588	AJTUPJUVWFHYOI-UHFFFAOYSA-N	559.666	3.850	0	40	KHAB	
O=C([C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408713888	CAMCYOMARAEXDJ-FQEVSTJZSA-N	554.496	3.608	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408826492	DNQLYLLQNVQSGS-RJQPNXBESA-N	584.650	3.798	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(I)c1OCC	409105671	KAWBNBMNUIXQSV-WOJGMQOQSA-N	549.365	3.928	0	40	KHAB	
CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)Nc5ccc(Cl)cc54)c(=O)n32)cc1	409110325	BQMJQDBKPHZVGK-MRJHHRETSA-N	540.066	3.884	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409165843	APVPVMNMZKJODI-FWESEHMYSA-N	632.186	3.571	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC	409171991	AIUHMQNTDPMDLR-DLBLZJNESA-N	557.619	3.722	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(I)c1OCC(=O)O	409234961	BKZUTXGYRBIMQX-CAOOACKPSA-N	600.362	3.967	0	40	KHAB	
CC(=O)N1CCCN(c2ncccn2)CCN(C(=O)c2ccc(-c3nnc(C)o3)cc2)Cc2ccccc21	643554935	PSFWKYLJZPTSLY-UHFFFAOYSA-N	511.586	3.741	0	40	KHAB	
CC(C)c1ccccc1-n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccc(Cl)cc1	3340878	VJARISWBLWJYRX-UHFFFAOYSA-N	525.034	3.666	0	40	KHAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1	6074590	AIADOIQVVYQXIP-XMMPIXPASA-N	520.565	3.766	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1	6134564	IEBQXAUKZOILGB-NRFANRHFSA-N	513.595	3.522	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccc(OC)c(OC)c1	6631753	USOOKAUHDNMKQZ-NRFANRHFSA-N	527.025	3.881	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	8438663	OYUDGGIUZIFFNP-VZIOXZNFSA-N	513.015	3.859	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N(C)CC(=O)Nc1ccccc1Cl	13018827	NOIMLFJDHBBZHO-HXOBKFHXSA-N	503.983	3.621	0	40	KHAB	
COCc1nn2c3c(nnc2c1-c1ccc(OC)cc1)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C3	13639436	OJUYPVMQIYXBML-INIZCTEOSA-N	504.543	3.885	0	40	KHAB	
Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	19941594	PHFMMWIXMGTXPJ-RUZDIDTESA-N	515.618	3.777	0	40	KHAB	
CC[C@@H](OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)c1ccccc1	20347400	NBPFHMQFQYDYGP-RPLLCQBOSA-N	501.627	3.582	0	40	KHAB	
CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)[C@@H](C)Oc2cccc(Cl)c2)c(=O)[nH]c1=O	23078814	KIZQVCLSOQEQST-MRXNPFEDSA-N	500.983	3.582	0	40	KHAB	
O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F)Nc1cccc(Cl)c1	59671373	JUGYBRPXOJXLFH-WBVHZDCISA-N	532.844	3.955	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)c2)cc1C	59852119	TYSCWUWTPXMYHP-UHFFFAOYSA-N	571.721	3.892	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	60060921	KJPHAKFMQFHXQU-UHFFFAOYSA-N	605.735	3.850	0	40	KHAB	
CCOc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(Cl)c(OCC)c3)CC2)ccc1Cl	97976795	QJZYDRDOQSFMQX-UHFFFAOYSA-N	537.487	3.876	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)sc2c1CC[C@H](C)C2	102986482	SPXXNKNCUXCSJT-FXAWDEMLSA-N	547.743	4.000	0	40	KHAB	
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3cccc(Br)c3)C2=O)cc1	103136683	DRAQWVFHFQBATG-UHFFFAOYSA-N	524.371	3.900	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105496862	RBDPIZCXAFROAU-VVOOWDFBSA-N	603.491	3.595	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	150363456	PXFNVGOLJRRILJ-YOKWNPFVSA-N	650.491	3.524	0	40	KHAB	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3[C@@]45CCN4CC=C[C@](CC)(C[C@]3(O)C(=O)OC)[C@@H]45)C2)C1	150399922	NQOBDFYRXCOLSX-OZZJYVGUSA-N	766.936	3.976	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccccc1)Cc1ccco1)OCO3	222494369	UUUNBZADLUMUIL-AJTFRIOCSA-N	540.580	3.807	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222516219	WSBPQAZQZRCHAC-DEOSSOPVSA-N	623.488	3.582	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222771183	DIRDHDYKGQUREF-INIZCTEOSA-N	500.448	3.557	0	40	KHAB	
Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)cc2)S(C)(=O)=O)c1	222790121	YUHUEEYFWKITNG-UHFFFAOYSA-N	584.764	3.766	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223033847	GTVUEOLYPGWONS-SANMLTNESA-N	523.655	3.752	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223256869	BHXBUFWMOXTFBV-KRWDZBQOSA-N	528.046	3.587	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	224019224	PSGROQDVGSKVJC-JOCHJYFZSA-N	583.707	3.770	0	40	KHAB	
COc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1	224197004	CPPCWMLRIHLSCT-UHFFFAOYSA-N	501.432	3.739	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2Cl)c1C	224453734	BAWXHBHSYLFKJL-UHFFFAOYSA-N	608.138	3.587	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCc3ccc(Cl)cc3)Oc3cc(C)ccc32)cc1	224518481	MJDMYAKACVYSIS-DEOSSOPVSA-N	501.004	3.972	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224540623	FQXARWQARNADNH-VWLOTQADSA-N	529.703	3.944	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224673936	IDYGMJYETMVSDT-JOCHJYFZSA-N	557.713	3.870	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1)c1ccc2c(c1)OCO2	224757828	ZQFLEKTZPYGTNY-UHFFFAOYSA-N	502.976	3.844	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	224903593	XEMZNRAAPDYATD-VWLOTQADSA-N	517.692	3.821	0	40	KHAB	
CC(C)Cc1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)n(C)n1	257301077	RWXAZJCLODHLFP-MUUNZHRXSA-N	530.113	3.738	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1	260771287	ZVFCZVBYYBPQNU-LJQANCHMSA-N	545.608	3.722	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260787226	LAHTYYIKGFSLJV-OAQYLSRUSA-N	545.702	3.726	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260899357	NYOXYMCCCHHPEU-OAQYLSRUSA-N	517.692	3.774	0	40	KHAB	
Cc1cccc(N2CCN(C(=O)CN(c3ccc(OCc4ccccc4)cc3)S(C)(=O)=O)CC2)c1C	408618576	LAGGEPXEBORLJW-UHFFFAOYSA-N	507.656	3.997	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408825320	JOUROMFWJDOSFQ-MLJBDGAYSA-N	676.529	3.662	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccccc1OC(C)C	408829767	NGHDKUXNKRPLPS-ZDGAQAAHSA-N	522.623	3.603	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC)c(OC)c4)c(=O)n32)cc1OCC	408932917	FSBIYKKPROBZRT-HYIDZWCSSA-N	617.518	3.985	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(O)c(OCC)c4)c(=O)n32)cc1OCC	408932936	FUMRJPJNFPUZFQ-HIFDDZRDSA-N	603.491	3.682	0	40	KHAB	
CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1	409003766	KWTRGDTYCPIPIF-UHFFFAOYSA-N	528.458	3.793	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4cccnc4)c3C)c(=O)n2[C@@H]1c1ccccc1OC	409097049	LKPYNZYYASLHJI-XQNWCSQWSA-N	555.704	3.915	0	40	KHAB	
COc1ccc(OC)c(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2cc(OC)ccc2OC)c1	575421289	ITEKFHQGSSIFFP-KYJUHHDHSA-N	730.883	3.969	0	40	KHAB	
O=S(=O)(CCOc1ccccc1)N1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1	618255870	AVPRILAANIMNCZ-UHFFFAOYSA-N	533.016	3.749	0	40	KHAB	
CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCCS(=O)(=O)N3CCCCC3)ccc21	643577110	FWYGPCOLHANFCC-UHFFFAOYSA-N	520.740	3.760	0	40	KHAB	
CC1(C)C[C@@H]2C[C@@](C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)C1	3168691	JMASXCFWPHVNAL-AJTFRIOCSA-N	561.726	3.549	0	40	KHAB	
O=C(O)c1cccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c(=O)n2C3)c1	4150059	RXYIMLXJHNYSHZ-MAUKXSAKSA-N	561.538	3.626	0	40	KHAB	biogenic,in-vitro
CCOC(=O)CCNC(=O)c1cc(C)cc2c1Oc1c(cc(C)cc1C(=O)NCCC(=O)OCC)S2	5822837	YNRQEGRCFMMXQA-UHFFFAOYSA-N	514.600	3.926	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)cc1	6279838	FXCGIQUKKAHSLX-HHHXNRCGSA-N	509.614	3.872	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4nc5ccccc5s4)CC3)cc2c1	6408836	WSSHXRYFMXDSCC-NLFFAJNJSA-N	542.669	3.523	0	40	KHAB	
Cc1ccc(Cl)c2sc(N3CCN(C(=O)[C@@H]4CCCN4S(=O)(=O)c4cccs4)CC3)nc12	10187118	JZIWRGSBEWDOSN-INIZCTEOSA-N	511.094	3.822	0	40	KHAB	
COC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCc4ccccc4C3)cc1)n2C	11726373	OYPAXTGNXMZWLX-CYYJNZCTSA-N	521.620	3.515	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2C2CC2)cc1	15307527	CVWYOEITDQWUQY-OAQYLSRUSA-N	509.584	3.533	0	40	KHAB	
Cc1cccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c12	19941587	MWBNOKFQLNQHPA-MHZLTWQESA-N	509.589	3.922	0	40	KHAB	
CCN1CCN(c2sc(S(=O)(=O)c3ccc(C)cc3)nc2S(=O)(=O)c2ccc(C)cc2)CC1	20869233	RNDAGFHFVKEDOQ-UHFFFAOYSA-N	505.687	3.567	0	40	KHAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2cc(OC)ccc2OC)CC1	38152197	DSVYBMNFGCOMSC-MDWZMJQESA-N	542.702	3.672	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1cccs1	59534606	YAHDHFBDJOLSSL-VOZFUJEASA-N	503.649	3.952	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)S(C)(=O)=O)c1	59888881	UAWVCJCYUHVZGB-UHFFFAOYSA-N	547.655	3.526	0	40	KHAB	
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](CC(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712272	AVFBKEMEDHVKBB-SDKBUELTSA-N	520.589	3.775	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	97966420	WTNQPJMKUJPKEO-JAYSWQADSA-N	643.512	3.810	0	40	KHAB	
CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N(CCCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O	100389985	IHGTYOIXDLWOMV-MHZLTWQESA-N	545.688	3.556	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccco4)cc3)c(=O)c3ccccc32)cc1	101331705	IISFGPIRRJUTTE-UHFFFAOYSA-N	580.597	3.550	0	40	KHAB	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)c1	101392263	UUWOXPVNPCBTJI-XZSHTLEFSA-N	520.589	3.961	0	40	KHAB	
CCn1cc(C(=O)N2CC=C(c3ccccc3)CC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1	102920653	XTUJRHGGCSWZAF-UHFFFAOYSA-N	540.089	3.997	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1Cl	216239727	RZZKNQPQQIDDHF-UHFFFAOYSA-N	536.775	3.526	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222468282	LZMGIOUGXYWEKH-HXUWFJFHSA-N	557.644	3.510	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1C	222590162	LMVVRINFJJNTIM-GIGWZHCTSA-N	577.703	3.905	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c2ccccc2O1	222635854	WERDQRBCSQEITP-PMERELPUSA-N	585.682	3.697	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222817075	YMFALRVNFMJOJE-INIZCTEOSA-N	514.475	3.946	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222853863	PKMDRHWVGDWSMI-RUZDIDTESA-N	544.073	3.501	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222939489	XMYSJOQSKMKMTG-FQEVSTJZSA-N	557.644	3.957	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223149380	VEVBFVNYMKQCFR-OAQYLSRUSA-N	538.508	3.937	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223394213	POUNLDYLIFHCIA-SANMLTNESA-N	575.106	3.868	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223444555	XAAJXJUOCIFXAE-HSZRJFAPSA-N	563.692	3.865	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccccc3C(C)C)Oc3ccccc32)cc1	223792610	PEJJVPBLZIHRBQ-SANMLTNESA-N	510.612	3.970	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223826942	PSVOIILKXOGADR-GOSISDBHSA-N	538.066	3.558	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223865623	AEIBQMQXEXJFEP-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
COc1ccccc1OCCNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	224207154	NZKJORSAKCPYCI-KRWDZBQOSA-N	501.432	3.739	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1OC	224648958	NUIQJGJQWGEXRV-NRFANRHFSA-N	571.671	3.980	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224954711	UOHZRHIWNLLEEO-QFIPXVFZSA-N	552.535	3.837	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225002295	UWZNWPIAOWNOKL-FQEVSTJZSA-N	503.665	3.528	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225145040	PGTRQZYFHWZSLS-JOCHJYFZSA-N	532.062	3.741	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225204216	DQKNUKUICSEQOE-DEOSSOPVSA-N	521.630	3.987	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225219926	RCQLOQFITMQPJM-MRXNPFEDSA-N	560.461	3.827	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	225456186	SHWBMCLNGSYXLG-IBGZPJMESA-N	604.523	3.825	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225557975	SGUSNUZMEYMEQX-VWLOTQADSA-N	558.100	3.809	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225630350	OROOLHFOHAOAAB-WMZHIEFXSA-N	566.120	3.989	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1Cl	226067710	AADBZUYXNCWTAA-UHFFFAOYSA-N	508.040	3.553	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226083905	BSQCKJNOQXKELY-UHFFFAOYSA-N	622.563	3.772	0	40	KHAB	
CN1CCN(C(=O)CC2(COc3cccc(Cl)c3)CCN(C(=O)COc3ccccc3F)CC2)CC1	257277490	NYDUFRFKHGVTAO-UHFFFAOYSA-N	518.029	3.710	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260893780	MMCDBXFRDOXVLI-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	260970891	MLENKRILOWFVMF-RTWAWAEBSA-N	533.691	3.582	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	260973413	MYGPQMUALILQSV-MBSDFSHPSA-N	524.083	3.837	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	260990108	CMFYPAMNPNPGNB-PMACEKPBSA-N	513.635	3.931	0	40	KHAB	
CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O	301054314	LEMYAXKYCOBYOJ-MDSFZIIPSA-N	849.927	3.830	0	40	KHAB	biogenic
Cc1cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(C)c1Br	408683100	HKIJVRKWLOFRDF-WBNGOHOVSA-N	551.437	3.966	0	40	KHAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408828936	NHJBILVBBCXPSK-SQWSFHKJSA-N	550.942	3.919	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c2=O)=N1	409151487	BTDGSRDOJZIQAS-QYJHSCKRSA-N	647.794	3.948	0	40	KHAB	
O=C(Nc1ccc(Br)c(Cl)c1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	409268823	AZRCNFJGMQEAAH-QFIPXVFZSA-N	598.928	3.805	0	40	KHAB	
COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1I	409270008	NNRGHAUMHJXWFU-IDUWFGFVSA-N	538.319	3.704	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1	409327470	ULVUKTLSIGLAPH-UHFFFAOYSA-N	532.018	3.559	0	40	KHAB	
Cc1c(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCN(C(C)C)C3=O)C2)nnn1-c1ccc(F)cc1	643555925	FHTMEYQTAUXHAI-PMERELPUSA-N	549.647	3.968	0	40	KHAB	
COc1ccc(S(=O)(=O)CCC(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)cc1F	643560675	ZNMURVSGHAMKGK-UHFFFAOYSA-N	560.688	3.919	0	40	KHAB	
O=C1NCCCCC2(CCN(Cc3cnn(Cc4ccccc4)c3)CC2)C(=O)NCCOc2ccccc21	643566460	QUYAWMKHGKWEFB-UHFFFAOYSA-N	515.658	3.623	0	40	KHAB	
CNC(=O)C12CCCCN(C(=O)c3ccc4nc(C)[nH]c4c3)CCOc3ccccc3C(=O)N(CC1)CC2	643574350	RGLWNFLSBKEGBE-UHFFFAOYSA-N	517.630	3.545	0	40	KHAB	
CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCCS(=O)(=O)N3CCCCC3)ccc21	643577048	BALCHXQSNAYSOG-UHFFFAOYSA-N	562.777	3.530	0	40	KHAB	
Cc1cc(OC(=O)COC(=O)COCC(=O)OCC(=O)Oc2ccc(C)c(Cl)c2C)cc(C)c1Cl	2060997154	MNJZBSWBPSHRBE-UHFFFAOYSA-N	527.353	3.841	0	40	KHAB	
Cc1c(O[C@@H](C)C(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3	2161086	PHVDLSUNZKMNJY-NPMXOYFQSA-N	504.539	3.747	0	40	KHAB	biogenic
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1	2639257	SLMWQIUFTHVIEE-UHFFFAOYSA-N	558.410	3.648	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	8425914	WTGRYZFHZMWJOO-MKWGYRPRSA-N	514.603	3.969	0	40	KHAB	
O=S(=O)(NCc1ccco1)c1cc(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)ccc1Cl	8436852	NSIQJUZIRPRXDO-UHFFFAOYSA-N	605.499	3.969	0	40	KHAB	
COc1cc(OC)cc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2)c1	12487524	PZXUQDQLDILFLF-SANMLTNESA-N	517.538	3.711	0	40	KHAB	
Cc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1	12563409	JLIBWRGJVWFDRP-UHFFFAOYSA-N	519.667	3.563	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cccs1)Cc1cc2cc(OCC)ccc2[nH]c1=O	13495791	BKXXOANBMRPULJ-QFIPXVFZSA-N	510.620	3.691	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4F)CC3)cc2c1	19940647	OYKUXVSKJJYQHA-MHZLTWQESA-N	525.588	3.622	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2ccccc2OC)CC1	19941366	SCBFKFUAMYPURS-RUZDIDTESA-N	501.635	3.888	0	40	KHAB	
Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)OCc1cc(=O)n2c(n1)sc1ccccc12	24831490	SHYXBLWJSGVQAA-UHFFFAOYSA-N	502.478	3.659	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@@H](CC)c3nnnn3C[C@H]3CCCO3)cc2c1	33937123	HUVQOONNMICFMD-NOZRDPDXSA-N	503.607	3.641	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)c1OC	38145901	HRLOWXBXCCEVIB-KCWXNJEJSA-N	571.634	3.721	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(I)cc2)cc1C	39986188	GRTCXLHQYLOKNM-UHFFFAOYSA-N	502.374	3.648	0	40	KHAB	
COc1cccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(Cl)cc5)sc4n3)CC2)c1	41077487	XBTNYKPVMMMQPW-UHFFFAOYSA-N	511.007	3.830	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Br)cc1	59885856	KWBOFJBAISUKJF-UHFFFAOYSA-N	538.445	3.655	0	40	KHAB	
CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1cccc([C@](O)(C(=O)OCC)C(F)(F)F)c1)C(F)(F)F	97949529	UXJIZQGLFCJGLO-SFTDATJTSA-N	536.425	3.663	0	40	KHAB	
CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)Cc3ccccc3)n2-c2c(OC)cccc2OC)s1	97961613	VBGFSJOURMTFAT-UHFFFAOYSA-N	585.737	3.838	0	40	KHAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1OC	101170592	PLLFGMUIEJUCAR-XUJYPJAKSA-N	524.529	3.831	0	40	KHAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1	102996248	OOUIMJGKKSEUHW-UHFFFAOYSA-N	590.749	3.812	0	40	KHAB	
CCOc1ccc(-n2c(SCC(=O)N(CC)[C@@H]3CCS(=O)(=O)C3)nc3sc4c(c3c2=O)CCCC4)cc1	103082855	NFFLHCCIKKUQCD-GOSISDBHSA-N	561.751	3.852	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccccc1	103863027	HFDAXADJSHHULC-UXAZKMGBSA-N	524.598	3.861	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222609748	FXVLQEWTAJDLLK-RCZVLFRGSA-N	501.693	3.997	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222676110	XRVMSUQJJNEWND-INIZCTEOSA-N	500.448	3.557	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222778298	WDMUDBSUFLSFLW-NRFANRHFSA-N	517.692	3.882	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223195473	LPDHQDVDJAFDLH-MHZLTWQESA-N	551.709	3.936	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	223479798	QTJUVTPZTXWUDV-HHHXNRCGSA-N	537.682	3.795	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224081513	VVPCJKOMAHFNOX-NDEPHWFRSA-N	551.709	3.936	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224381995	NQSJYHNLCJHAEQ-QFIPXVFZSA-N	507.603	3.597	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224589148	MVENVGPIQJRDQP-HSZRJFAPSA-N	533.691	3.584	0	40	KHAB	
Cc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224753356	KWNQZUUFDUNEFZ-NRFANRHFSA-N	525.671	3.786	0	40	KHAB	
O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1	225081569	CZMZIXWXTIQTQD-UHFFFAOYSA-N	519.988	3.595	0	40	KHAB	
C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)no1	225249336	FGNGUIMHQNQBFK-QGZVFWFLSA-N	500.621	3.856	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225250849	YMBNCEFJXLXUMP-MRXNPFEDSA-N	560.461	3.827	0	40	KHAB	
CS(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2	226039951	RPBVWMURFFJHCA-UHFFFAOYSA-N	548.086	3.534	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260931795	WOFAKXKWGFXYBU-GOSISDBHSA-N	543.608	3.670	0	40	KHAB	
CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	260983058	OJXWPININAIVOU-SQJMNOBHSA-N	501.693	3.780	0	40	KHAB	
CCCc1nc(S/C(=C\c2cc(I)c(O)c(I)c2)C(=O)O)n[nH]1	408632165	OIGDHTAOBYEZGI-POHAHGRESA-N	557.151	3.890	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccccc1	408755720	MOCAIBKEQWZJIJ-HCWVEKLQSA-N	524.598	3.861	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccccc4O)c(=O)n32)cc1	408847699	RCHYZZYYBXGBMK-OGRZUZBBSA-N	511.603	3.978	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	408993481	DHPHWKUKMXVUJC-LRUGRNCASA-N	584.650	3.878	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032182	LHBZTBBGBDWGLD-RGDUZTMSSA-N	586.666	3.902	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409094552	FRDPIULQJFCWPU-ZDGAQAAHSA-N	677.561	3.743	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409109465	FKMHFWURRGPSBL-LCPUNJGISA-N	588.867	3.545	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409110509	CYHIAUWJMDSHSY-QCGGOHOJSA-N	581.650	3.584	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCc1cccc(F)c1	409124537	ICESHUDNBZYPKC-UDWIEESQSA-N	520.966	3.962	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2cccc(I)c2)ccc1OC(C)=O	409381017	QTXQSKZERJDJOW-UIOOFZCWSA-N	735.436	3.633	0	40	KHAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCCn1cccn1	585280526	PESRHTNSWONTDX-SVBPBHIXSA-N	516.038	3.699	0	40	KHAB	
CC(=O)N1CCN(Cc2ccc(OCCn3ccnc3C(C)C)cc2)C[C@@](O)(COc2ccc(C)cc2)C1	585281173	WZYFEMIINXGQBQ-PMERELPUSA-N	520.674	3.868	0	40	KHAB	
Cc1cc(C)nc(NCCC(=O)N2CCOc3ccc(-c4cccnc4)cc3Cc3cccc(c3)C(=O)N(C)CC2)n1	643589754	ZPARNEYXHDYWAK-UHFFFAOYSA-N	564.690	4.541	0	40	KHAB	
CC(C)[C@H]1Cc2c(sc3nc(S[C@H](C)C(=O)N4CCOCC4)n(Cc4ccccc4)c(=O)c23)CO1	1239979	UOFDCGQSHZZYST-YLJYHZDGSA-N	513.685	3.943	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	2189649	HPGUZRNHFHMWCZ-OCEWKHMESA-N	536.650	3.993	0	40	KHAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2c1CCN(C)C2	3006884	FPRNGUIEOQHBRE-UHFFFAOYSA-N	505.662	3.728	0	40	KHAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)cc1	3254427	VYSJDZGWRWXCKP-UHFFFAOYSA-N	561.991	3.780	0	40	KHAB	
O=C1c2ccccc2C(=O)N1CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(Cl)c1	3366217	ZWETXIKQOCBVSJ-UHFFFAOYSA-N	596.090	3.954	0	40	KHAB	
Cc1ccc(C(=O)OC[C@@H]2O[C@@H](n3cc(C(F)(F)F)c(=O)[nH]c3=O)C[C@H]2OC(=O)c2ccc(C)cc2)cc1	4921519	QFTZSUBIJAWRPF-QHAWAJNXSA-N	532.471	3.542	0	40	KHAB	
COc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)c1	6074766	XDOWMGIXIRJRLG-XMMPIXPASA-N	517.565	3.572	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1	7059914	RHKWGJQUTFMCEM-HSZRJFAPSA-N	533.585	3.676	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)ccc1O[C@H](C)CC	9295485	UWFSNAUTVYUILG-XONHRPPISA-N	506.624	3.984	0	40	KHAB	
CN(Cc1ccccc1)C(=O)C1CCN(C(=O)[C@H](C(=O)c2ccccc2)n2cc(Cl)ccc2=O)CC1	9762549	XDGLIGSGSJVAPA-VWLOTQADSA-N	506.002	3.823	0	40	KHAB	
CCCCCOc1ccc(CN2C(=O)[C@@]3(SC(NC(C)=O)=NN3C(C)=O)c3ccccc32)cc1OC	9925749	YIXYZNKHOAWGOH-SANMLTNESA-N	510.616	3.966	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC(=O)NCc4ccco4)o3)cc2)cc1	12485276	QHYRHFJKUXTZIS-UHFFFAOYSA-N	500.558	3.548	0	40	KHAB	
O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	12660704	VCJMEROUJKVTFA-UHFFFAOYSA-N	520.032	3.815	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)sc2c1CCCC2	14020976	SIMGKTYKUNYRSB-INIZCTEOSA-N	506.646	3.852	0	40	KHAB	
CCOc1ccc(CCNC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccccc2F)cc1OCC	14359789	LOPJUQYPCWOWBR-UHFFFAOYSA-N	504.580	3.766	0	40	KHAB	
COc1cc(CN([C@H]2CCCC[C@@H]2C)S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc(OC)c1OC	17297254	ASXZSKMSJHUJGG-MBSDFSHPSA-N	552.715	3.923	0	40	KHAB	
CCCNC1=C(C(=O)N2CCCC2)C(=N)[C@H](C(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)S1	18059344	NACWCEQUHHDEBR-LJQANCHMSA-N	504.678	3.711	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1	20011159	JMXXEZIVOJPSLJ-HXUWFJFHSA-N	512.628	3.823	0	40	KHAB	
CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccc3c(c2)OCCO3)CC1	20412643	RJKCVXHXIXADFE-UHFFFAOYSA-N	503.024	3.543	0	40	KHAB	
O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)N1CCN(Cc2ccccc2)CC1	26109577	KOPZCTOVHQIEDO-HXUWFJFHSA-N	510.487	3.880	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(=O)(=O)c1ccc(C)cc1	60018094	DIHXABGIPBFFEW-UHFFFAOYSA-N	581.676	3.737	0	40	KHAB	
Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	70697791	ITYDIIWJURGXJP-WENIATCFSA-N	529.980	3.587	0	40	KHAB	biogenic
COc1cccc(C(=O)N2CCc3nc4cc([C@@H]5CCCN(C(=O)c6cccc(OC)c6)C5)nn4c(O)c3C2)c1	100493024	WGVIAJOBYHVJOR-OAQYLSRUSA-N	541.608	3.670	0	40	KHAB	
O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccccc1C(=O)c1ccc2c(c1)OCCO2	102999030	BZQIQVHBQUDNGO-UHFFFAOYSA-N	521.323	3.816	0	40	KHAB	
COc1ccc(NC(=O)COC(=O)[C@H](Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)cc1S(N)(=O)=O	103104280	LDCAYJOUXLOHDQ-LJQANCHMSA-N	537.944	3.633	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC)c2ccc(F)cc2)cc1	222424673	OHRGGQAMVQCRMQ-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(OC)c(Cl)c4)C3)cc2)CC1	222536442	QNNSKYZQSNCIMF-KRWDZBQOSA-N	521.035	3.983	0	40	KHAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc(OC)c1OC	222823658	WUCZSTJRBQNEQN-UHFFFAOYSA-N	527.039	3.578	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222843340	OLMAOUCQHNKEHL-RUZDIDTESA-N	533.691	3.582	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223102956	GEFRBTSICQBECS-RUZDIDTESA-N	558.100	3.891	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	223599920	LMAPANUPNPQXBL-OAQYLSRUSA-N	511.619	3.883	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223852535	BBMYQYJBNMSWBV-QGZVFWFLSA-N	514.475	3.930	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223939320	TZALEPAQDHSYRZ-CQSZACIVSA-N	550.892	3.975	0	40	KHAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1	224204699	FVKQXACIHCIWPO-UHFFFAOYSA-N	586.519	3.634	0	40	KHAB	
COc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1	224635057	AGTJYRYAKKMBDV-VJGNERBWSA-N	545.680	3.891	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224971784	YSDQYNZEPLNQJP-MRXNPFEDSA-N	540.469	3.862	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225269286	ACFCXBGMSHZUQD-NRFANRHFSA-N	516.010	3.718	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225623342	KEGIUOZHUFOWFA-XMSQKQJNSA-N	554.109	3.845	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225691103	YKEWDKQNPUNNSW-QHCPKHFHSA-N	565.692	3.638	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	260717369	GBAYFRRUQXIRCV-MRXNPFEDSA-N	560.500	3.719	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260935869	BXFXPCGNOFSDBH-GOSISDBHSA-N	566.518	3.700	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260938815	IKIRNEPAIYGWAJ-AVRDEDQJSA-N	552.093	3.599	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	260975800	NGYRIXZMJGOYOF-VXKWHMMOSA-N	517.692	3.882	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	261017997	VUJLZVXILDIPAG-GGAORHGYSA-N	517.692	3.882	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	261083367	RRROTJJLNOJSSA-MOPGFXCFSA-N	596.544	3.708	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)cc1Cl	408595000	RPGHKVVEMJGKBE-UHFFFAOYSA-N	506.068	3.715	0	40	KHAB	
COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4cccc(C)c4C)CC3)cc2)c1	408602166	IAAVDANJYXVXEH-UHFFFAOYSA-N	509.628	3.840	0	40	KHAB	
C[C@H](NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccccc1	408689111	YHYHOJVPKIRZFL-CRDZLEENSA-N	508.574	3.688	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCCCC4)c3)cc2)c1	408693458	VNTDEIKUVBRZAC-UHFFFAOYSA-N	589.692	3.940	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)c1	408704346	MHYWQQMLCGHCCR-LJQANCHMSA-N	559.666	3.669	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4cccnc4)c3C)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408943579	LPRCIFFHMIKXBP-VPVLBGOXSA-N	549.052	3.873	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1cc(Br)ccc1OC	409023860	LAAUSEMDDRXCIL-UKUKMUELSA-N	609.502	3.560	0	40	KHAB	
CCOC(=O)COc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	409030601	GLUYVGHWVQRFMH-JVWWBHMJSA-N	688.755	3.844	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409088308	WRWACDDNBJSWCT-HDWLGTTHSA-N	590.496	3.627	0	40	KHAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Cl)c2)C1=O	409228346	XQWOOGFMVGWUPM-VCHYOVAHSA-N	506.342	3.639	0	40	KHAB	
CC(=O)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1	409342143	AESJBBYRVUNQAE-LICLKQGHSA-N	522.320	3.892	0	40	KHAB	
CCOc1cc([C@@H]2CC(=O)N=C3N=CNN32)cc(I)c1OCc1ccccc1F	409370369	PSOUNEIPDZFIMB-INIZCTEOSA-N	508.291	3.584	0	40	KHAB	
CCc1nccn1CCOc1ccc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)cc1OC	585270337	BRYABQJDEOIVLZ-HHHXNRCGSA-N	516.038	3.829	0	40	KHAB	
C[C@H]1CN(C2CCN(S(=O)(=O)c3cccnc3)CC2)CCN1c1ncc(C(F)(F)F)cc1Cl	618257484	XMJPCKKBCWUXFW-HNNXBMFYSA-N	503.978	3.513	0	40	KHAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2ccc(-c3nnc(C)o3)cc2)Cc2ccccc21	643554858	OVXVGBBYWCKFOF-UHFFFAOYSA-N	505.619	3.781	0	40	KHAB	
COc1ccc(OCCN(C)C(=O)[C@@H]2CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)COc3ccccc3C(=O)N2)cc1	643579073	SGFKLQFLTRTWJC-GHPJVDHGSA-N	624.779	3.518	0	40	KHAB	
O=C(CN1CCCCCCOc2ccccc2N(CC(=O)N2CCCC2)c2cncc(c2)C1=O)N1CCCC1	643584793	KGKOQLOZTQAZBP-UHFFFAOYSA-N	533.673	3.860	0	40	KHAB	
COc1cc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCCn1cc(C)cn1	2037940760	DMZYMSAITGFHBF-HHHXNRCGSA-N	516.038	3.965	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(C)o1	903896	LSLRIMZCVIELOT-CUNXSJBXSA-N	562.602	3.767	0	40	KHAB	
CC(C)C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N	6190472	LKNFLIIOBJZUQQ-GOSISDBHSA-N	506.072	3.984	0	40	KHAB	
COc1cc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2cc1OC	6239529	FFKATKBWXIOCFD-NEKDWFFYSA-N	544.656	3.755	0	40	KHAB	
COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cccs4)cc3)CC2)c1	8903501	MZEVYPVDBWQULW-UHFFFAOYSA-N	510.641	3.855	0	40	KHAB	
CCOc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1	12489935	XIMRDRYZMIBMJS-LVXARBLLSA-N	521.639	3.946	0	40	KHAB	
COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	17376502	SFXKFTUAWOGUBW-CUNXSJBXSA-N	567.664	3.573	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2C)cc1	19856216	DYMFOXORWXYSGL-UHFFFAOYSA-N	527.668	3.922	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(NC(C)=O)cc3)c(=O)n2[C@H]1c1ccccc1OC(C)C	27548326	KCJFUAJGKWXACE-XXMKCSCWSA-N	519.623	3.544	0	40	KHAB	
COc1ccc(CN(C)C(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1OC	30850459	FSKDPHSXAOWYMF-UHFFFAOYSA-N	514.600	3.575	0	40	KHAB	
O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(Br)c(C(F)(F)F)c1	32989091	NDMQICQSKFMMOK-UHFFFAOYSA-N	513.357	3.732	0	40	KHAB	
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59837498	OKZPJRYGHCYTHQ-UHFFFAOYSA-N	551.706	3.640	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2cccc(Cl)c2)cc1	59983020	YRWZHYOSSLKMOJ-KRWDZBQOSA-N	537.059	3.825	0	40	KHAB	
COc1cccc(Cn2nc3n(CC(C)C)c(=O)c4ccc(C(=O)NC5CCCCC5)cc4n3c2=O)c1	64587837	DNNWXJGHCJSXGO-UHFFFAOYSA-N	503.603	3.586	0	40	KHAB	
CC(C)CNC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nn(Cc4ccc(Cl)cc4)c(=O)n3c2c1	64588046	QCFOJCXFRVFKCZ-UHFFFAOYSA-N	516.001	3.947	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc3c(c1)OCO3)N1C=Cc3ccccc3[C@@H]21	70686890	SMQBGCVLPNFXKE-QYOOZWMWSA-N	522.513	3.600	0	40	KHAB	biogenic
Cc1ccc(OC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)c(-n2nc3ccccc3n2)c1	98001751	LWIJHXLXPCHNCI-UHFFFAOYSA-N	557.426	3.732	0	40	KHAB	
O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	100289782	MTGVFWSBSLQVMY-AOYPEHQESA-N	538.599	3.816	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1OC	100323499	HJTMBENAMRJMPT-IADCTJSHSA-N	543.624	3.514	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O	100369800	AXVGOLATPWLUBN-VWNXMTODSA-N	532.601	3.584	0	40	KHAB	
O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1	100380673	HGLVFRWRQXBYRI-UHFFFAOYSA-N	531.656	3.674	0	40	KHAB	
O=C(O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1cccs1	100922383	UECRIQBKZVVKJB-JNAFOENPSA-N	504.655	3.616	0	40	KHAB	
O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1	102895582	NMXODCKGUIFMMO-UHFFFAOYSA-N	599.641	3.566	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	105816143	JQQAAOHGGITWQV-QARYAGPDSA-N	582.675	3.620	0	40	KHAB	
COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1OC	108017782	TZMHIHWZRFOCQP-CSKARUKUSA-N	535.548	3.912	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222657706	MGDYJRYSGTWYIT-ZDUSSCGKSA-N	598.290	3.527	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223073047	MXSPPNNQYBWEEC-KRWDZBQOSA-N	554.507	3.556	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223113287	CJYVBPVKOBKXTO-RUZDIDTESA-N	529.609	3.507	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	223782488	ZECHNJMKXDTPBI-NRFANRHFSA-N	541.645	3.891	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	223972036	MVOHTNXQTPNYGB-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	224652140	MVXLMOSNGUUCKG-OAQYLSRUSA-N	511.619	3.965	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224656015	IQJCDZVMLNGSLO-LJQANCHMSA-N	506.068	3.972	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224903110	ZFWNLSTXJHYKDD-MRXNPFEDSA-N	547.480	3.689	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1	224939874	FVMKGBDQMZDGLQ-MHZLTWQESA-N	585.698	3.774	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	225056393	AJFIZUKYYRAGNX-QHCPKHFHSA-N	567.708	3.885	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225537507	JYUXHLIYESWUKC-FYYLOGMGSA-N	517.692	3.800	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225566764	UYQMBDXHHGBJQZ-NFBKMPQASA-N	533.691	3.500	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225610092	XAGDSWPIDHEXIU-DEOSSOPVSA-N	550.027	3.770	0	40	KHAB	
COc1cc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc(OC)c1OC	226082680	MVASNIZEHGYXGN-KRWDZBQOSA-N	541.464	3.534	0	40	KHAB	
COc1cc(-c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(OC)c2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	245264257	CJSSMRCFEKDGAA-AGLPYFOYSA-N	536.584	3.994	0	40	KHAB	
Cc1cccc(C)c1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260756004	DUILAMVINOTGGT-HXUWFJFHSA-N	503.640	3.685	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)Oc3ccc(C(C)(C)C)cc32)cc1	260888302	LFWSIFDDDNLECY-SSEXGKCCSA-N	657.811	3.929	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	261048443	ZQRBELPGBOCWAP-GCJKJVERSA-N	568.534	3.946	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccc(-c5cccc(C(=O)O)c5)o4)c(=O)n32)cc1OCC	408937372	QLSOQBUSDZMKLO-HFMVAQMMSA-N	574.611	3.774	0	40	KHAB	
CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409144649	YSNWNDQEMDLOOP-IUKMQXEJSA-N	538.604	3.750	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1	409276516	SCKLNHPFMGPTSK-OOIVEFLKSA-N	536.610	3.780	0	40	KHAB	
Cc1noc(-c2ccccc2OCC(=O)N2CCC3(CCCCNC(=O)c4ccccc4OC[C@@H](C)NC3=O)CC2)n1	643560984	SYFWRNXAOMIJTP-OAQYLSRUSA-N	575.666	3.530	0	40	KHAB	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC3(CCCCc4ccccc4OCCN(C(=O)c4cnccn4)C3)CC2)cc1	643574313	PALXIENIHLKCJW-UHFFFAOYSA-N	605.761	3.620	0	40	KHAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCc2cc(F)cc(F)c2)CC(=O)N[C@H](CC(C)C)C(=O)N1C	643583803	ANBNOQFUCSFXHX-AYRHNUGRSA-N	586.680	3.566	0	40	KHAB	
COCc1nnc(NC(=O)CN2CCOCCOc3ccc(-c4cncnc4)cc3Cc3cccc(c3)C2)s1	2037885138	JELDGZVPEKDBRO-UHFFFAOYSA-N	546.653	3.582	0	40	KHAB	
CCOc1ccc(-n2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc3c(c2=O)SCC3)cc1	755469	OONAZUHCVYHEMA-UHFFFAOYSA-N	508.669	3.720	0	40	KHAB	
Cc1cc(C)c(NC(=O)CN2CCOCCN(CC(=O)Nc3c(C)cc(C)cc3C)CCOCC2)c(C)c1	4017644	YJMJFTPMHOLWFV-UHFFFAOYSA-N	524.706	3.765	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	8438332	OCRJLNHSESZFBE-XOYGFPHKSA-N	543.041	3.868	0	40	KHAB	
COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNS(=O)(=O)c3ccc(C)cc3)n(C)n2)cc1OC	8635518	RMODVBRPWVRIHW-WPYKKVEZSA-N	510.660	3.569	0	40	KHAB	biogenic,in-vitro
CCN(CCCNC(=O)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)c1ccccc1	9529944	CRQWXIBZKSRTPM-RTWAWAEBSA-N	507.081	3.667	0	40	KHAB	
CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	13495088	ZALHTMDKRYWOHA-JTHBVZDNSA-N	520.565	3.715	0	40	KHAB	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC(=O)Nc3ccccc3)C3CCCC3)cc2)C1	13497018	UGFVFRLXMIUMNZ-HXUWFJFHSA-N	519.689	3.679	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1	19855927	MVDUVKRUDNWGGS-UHFFFAOYSA-N	516.019	3.859	0	40	KHAB	
CCOC(=O)C1=C(CNc2ccc(I)cc2)NC(=O)N[C@@H]1c1ccc(OC)cc1	66089585	VCPKSVNIHCMZJG-LJQANCHMSA-N	507.328	3.583	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CN(c4cccc(Cl)c4)S(C)(=O)=O)cc3)CC2)cc1	100076910	YQTVADDKWHBGSZ-UHFFFAOYSA-N	562.113	3.761	0	40	KHAB	
O=C(O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2cccs2)c2sc(=O)[nH]c2S[C@@H]31	100922385	UECRIQBKZVVKJB-DPWBOYQKSA-N	504.655	3.616	0	40	KHAB	
CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)[C@H](C)N1C(=O)[C@H]2CCCC[C@H]2C1=O	102687092	UXUIXYUAQQLGMD-AEGPPILISA-N	506.349	3.979	0	40	KHAB	
Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccc(Cl)cc1Cl)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O	102790304	NXKWLMKNJFUVHM-OSGDMWDGSA-N	526.380	3.542	0	40	KHAB	
O=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)CC1	150441857	GZPFAIGQLWSLKZ-UHFFFAOYSA-N	684.840	3.779	0	40	KHAB	
CC[C@H](Sc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1)OCO3)C(=O)N1CCOCC1	150444536	LSECJIACSGYIRM-HKBQPEDESA-N	674.776	3.893	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223033575	SXFHNLTXXAPUEP-FQEVSTJZSA-N	500.448	3.621	0	40	KHAB	
CC(C)c1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	223124016	SLZVHVJTYARKBL-NRFANRHFSA-N	501.693	3.951	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223580992	VZHYCNMSVIVPJV-JOCHJYFZSA-N	524.083	3.838	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	224045854	QHCVPUPMIUHJLN-DEOSSOPVSA-N	501.693	3.836	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224127992	LZURHDNZUWRVTH-VWLOTQADSA-N	515.676	3.718	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224435145	OOCIPSJVZBNPCY-KRWDZBQOSA-N	544.501	3.958	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	224577333	VJXJXYFRBPKPED-NDEPHWFRSA-N	567.708	3.984	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225392465	SRASIKWDHBMHKS-QZTJIDSGSA-N	554.507	3.556	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccc(OC)cc4)c4ccccc4O3)s2)cc1	225631103	CVOHVLSGBZHJEJ-JOCHJYFZSA-N	538.607	3.817	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)CC2)c1	225924662	MOOAYPYRIFSNKU-NDEPHWFRSA-N	561.704	3.857	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)cc1	260751323	QDYDEYDHFHOFPO-JOCHJYFZSA-N	553.681	3.841	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1	260773202	IKTVVKNIKHJRNX-LJQANCHMSA-N	506.068	3.891	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260952422	KDAFUOOOIXNSQS-URXFXBBRSA-N	545.702	3.644	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260974651	NCPNZLAJPBJWNA-CPJSRVTESA-N	515.676	3.686	0	40	KHAB	
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O	306122878	ZUTLXLYYUSGCQH-LCOOWKCRSA-N	734.774	3.664	0	40	KHAB	
COc1cccc2cc(C(=O)Nc3cccc(Cl)c3C)n(NC(=O)C(=O)NCc3ccc4c(c3)OCO4)c12	408601949	CNAFCXDFVRBSOW-UHFFFAOYSA-N	534.956	3.979	0	40	KHAB	
CN(Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1)S(C)(=O)=O	408705540	IEMCNMSIOGHZQY-UHFFFAOYSA-N	538.047	3.550	0	40	KHAB	
COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1S(=O)(=O)NCCc1ccccc1	408713512	DRSZIGVEPGWTOO-UHFFFAOYSA-N	507.656	3.795	0	40	KHAB	
O=c1/c(=C/c2cc(I)cc(I)c2O)sc2nc3cc(Br)cnc3n12	408721057	JHBHJDDDDJBCRG-FUQNDXKWSA-N	626.011	3.529	0	40	KHAB	
CCOC(=O)COc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2	408834861	VZAACCQSXJFPCB-OFCKJYIJSA-N	585.078	3.792	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409107539	SBTANOZECWSJOV-YSFSTTGISA-N	544.677	3.924	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCc1cccc(C(=O)O)c1	409399651	LHVNVFYHNKPEFN-NDENLUEZSA-N	520.494	3.835	0	40	KHAB	
O=C(c1cccc2[nH]ccc12)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578169	OUEVIYZXUVONSO-WUFINQPMSA-N	533.669	3.732	0	40	KHAB	
COc1cc(NC(=O)C[C@H](c2ccc(OC)c(OC)c2OC)c2c(O)oc(C)cc2=O)cc(OC)c1OC	888089165	MGWYNXMKLDQZHW-QGZVFWFLSA-N	529.542	3.866	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(Cc2ccc(F)cc2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1	927645	SOHXONJPXZXXPV-UHFFFAOYSA-N	514.561	3.922	0	40	KHAB	
CCOc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)[C@H]3C(C)C)[nH]c2c1	1432415	GQYAABVEZZFRGZ-QHCPKHFHSA-N	502.662	3.877	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1	3213075	UPNPHEFCXALKBR-UHFFFAOYSA-N	502.039	3.636	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074757	AUUHSMWEBVYXEI-JOCHJYFZSA-N	507.595	3.621	0	40	KHAB	
O=C1NC(=O)N(c2cccc3ccccc23)C(=O)[C@H]1[C@@H](c1ccncc1)c1c(O)[nH]c(=O)n(-c2cccc3ccccc23)c1=O	8445706	ZNECYILYZBUXQR-SXOMAYOGSA-N	597.587	3.964	0	40	KHAB	
Cc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)CC2=O)cc1	8927299	UACMFBOCMGARIK-NRFANRHFSA-N	507.564	3.850	0	40	KHAB	
CCCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2ccc(N3CCOCC3)cc2c1=O	9473744	RZZIJEMJBANCQF-UHFFFAOYSA-N	512.632	3.781	0	40	KHAB	
CC[C@H](C)[C@@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)O	11865588	KQVQJEYMNYDMMF-QWXGXRTQSA-N	504.539	3.789	0	40	KHAB	biogenic
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)CC2)cc1	12917383	UKBRLUHJANXMJY-UHFFFAOYSA-N	502.596	3.695	0	40	KHAB	
C[C@@H](OC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	16050310	BFNGRBANOQVEPO-LJQANCHMSA-N	510.568	3.684	0	40	KHAB	
COc1cccc(CN(C(=O)Cn2nnc(-c3ccccc3F)n2)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)c1	17357098	NTVQKTCWCYHXED-RUZDIDTESA-N	531.592	3.568	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NCCCN3CCOCC3)cc2c1	19825417	YOCQQRJVMNEFOW-UHFFFAOYSA-N	524.687	3.534	0	40	KHAB	
Cc1cccc(Cn2c3cc(=O)n(CCN4CCOCC4)c(C)c3c(=O)n2-c2nc3ccccc3s2)c1	19899367	IDSHLDKPYSOMRD-UHFFFAOYSA-N	515.639	3.561	0	40	KHAB	
COc1ccc([C@H](C)NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1OC	20452362	ZKNYNOJAIUUEOE-NRFANRHFSA-N	523.655	3.701	0	40	KHAB	
COc1ccc(CCNC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2)S(C)(=O)=O)cc1OC	22253317	MRHWHZGOFLOIEQ-UHFFFAOYSA-N	528.627	3.660	0	40	KHAB	
COc1ccc(CNC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2F)S(C)(=O)=O)cc1	22254339	RDPASOXASLSIGB-UHFFFAOYSA-N	502.564	3.748	0	40	KHAB	
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	25397526	KTQMOAFYOUHWPJ-WMZHIEFXSA-N	521.108	3.674	0	40	KHAB	
Cc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)COc5ccc(Cl)cc5)CC4)nc3s2)cc1	35535450	LFMRUNASTAZWEP-UHFFFAOYSA-N	510.019	3.503	0	40	KHAB	
CC[C@H](c1nnnn1CCOC)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O	57641397	VYYSZINDORMZMS-HSZRJFAPSA-N	506.607	3.640	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)c(OC)c1	59883613	BJRIRMOYBPEEOS-UHFFFAOYSA-N	547.655	3.526	0	40	KHAB	
COc1ccc(C)cc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1	70687289	WYIJNPKMUJEXLH-SANMLTNESA-N	591.709	3.914	0	40	KHAB	biogenic
CC(C)[C@H]1CC[C@H](C)C[C@H]1OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	96300082	NSODTIBRLQHEEU-RHQYCBDASA-N	521.702	3.892	0	40	KHAB	
CCOC(=O)c1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(O)n1	97999342	IQDHEYWWDPJVSV-UHFFFAOYSA-N	552.428	3.685	0	40	KHAB	
CC[C@H](C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1)N(c1ccc(F)cc1)S(C)(=O)=O	100098168	NBIYBPHDYUSAQH-XMMPIXPASA-N	557.644	3.999	0	40	KHAB	
C[C@H]1CCCCN1C[C@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@H](O)CN3CCCC[C@@H]3C)cc2)cc1	101210318	WQQVWGCGYSSNDT-ASDGIDEWSA-N	560.757	3.748	0	40	KHAB	
Cc1ccccc1C(=O)/C=c1/s/c(=C\c2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)N1CCC(C)CC1	102906203	NYPNUPYVTKUIDO-IUYWIDLLSA-N	528.596	3.988	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3C)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	105631719	DBONFGQSXAYCPK-LMSRTUJASA-N	536.650	3.911	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	108126441	DDFKLPVOZLYQDD-CBYYHRJHSA-N	522.623	3.603	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1	222897449	ZAHKLPKYAGSDGH-HXUWFJFHSA-N	544.073	3.750	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	222919810	YAVSTPALWMILNS-VWLOTQADSA-N	509.672	3.980	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223050581	HLEWDLOXMNTTQC-OAHLLOKOSA-N	575.323	3.531	0	40	KHAB	
COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1OC	223116126	HXABAZPIOMLMQI-AREMUKBSSA-N	602.153	3.547	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	223256513	OKWMKYXMIGMJJC-GOSISDBHSA-N	512.047	3.887	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223256877	VCGRDKASHNUQMP-IBGZPJMESA-N	530.474	3.630	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223390669	WCTUPMJQFZHWOE-RUZDIDTESA-N	586.110	3.653	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	223441661	YSIGBYPEFSIUAC-IBGZPJMESA-N	524.083	3.757	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223924372	KBYCHIHESITAQQ-FQEVSTJZSA-N	540.469	3.862	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	223969108	SIXKUFQZISWMLW-QFIPXVFZSA-N	523.655	3.752	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	224053688	RFIHHHYDNKUXPN-QHCPKHFHSA-N	507.656	3.786	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224263674	YQTUFECOBYCCIX-XMMPIXPASA-N	503.640	3.766	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224309922	HEWXWTJLHDTHQH-NRFANRHFSA-N	535.682	3.960	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	224381334	LWMJEPCOQCBREW-QHCPKHFHSA-N	505.656	3.932	0	40	KHAB	
CCSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)s1	224488144	QOCICLPYDYOQJE-UHFFFAOYSA-N	508.647	3.810	0	40	KHAB	
CC[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224580180	NNQOPYZXXWJXMT-JOCHJYFZSA-N	514.475	3.687	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224922711	HGDDEOIEAHQWFN-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225222144	DFKRQHAWMSLLIM-DLBZAZTESA-N	542.471	3.686	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	225580412	VXMCCYXTTKCYQJ-MHZLTWQESA-N	537.682	3.546	0	40	KHAB	
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2O1	226072857	RGSCIYIYPBMPAO-MHZLTWQESA-N	568.095	3.894	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1C	226073028	NXUJKVZQMNKBKZ-UHFFFAOYSA-N	546.649	3.934	0	40	KHAB	
Cc1cc(Nc2cc(CC3CCN(C(=O)c4cccc(Cl)c4F)CC3)nc(N3CC[C@@H](O)C3)n2)[nH]n1	257299998	RSMKSUNSWQBQBD-GOSISDBHSA-N	514.005	3.710	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)C1	260746474	SCUAWYWMCMRYID-CUNXSJBXSA-N	598.121	3.902	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260929257	VYNGVFOEYXTTCQ-LJQANCHMSA-N	524.083	3.613	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	260992333	QDYDTXRFQGFWGD-DHLKQENFSA-N	501.693	3.834	0	40	KHAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	408616935	DEMRVXSLEQTCNO-UHFFFAOYSA-N	576.071	3.958	0	40	KHAB	
Cc1c(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	408776270	XXKFGCVBWGBBCP-UHFFFAOYSA-N	511.003	3.972	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C)cc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1	408829195	LAQMGBALWRHWQQ-QFDNUGPTSA-N	539.613	3.646	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(Cl)cc1	408920783	MVTRADIZXXPPLL-UHFFFAOYSA-N	511.984	3.685	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC)c(OCC)c4)c(=O)n32)cc1	409037322	MXWDESCVUOHXQB-OCEWKHMESA-N	536.650	3.993	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC	409074895	NVRJPWWDTGWWIN-LZYBPNLTSA-N	556.740	3.992	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)c1	409110975	AZNFCAKERXNNIK-UHFFFAOYSA-N	525.627	3.924	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(Br)c1OCC(=O)OC	409159353	ZMWJZMBABRVQOO-UWVJOHFNSA-N	593.408	3.803	0	40	KHAB	
Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)C2=O)cc1C	409375338	JGWWQLQRQXKVOG-XKZIYDEJSA-N	588.480	3.979	0	40	KHAB	
COC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O	524731385	VNPAQXHSERANBQ-OAQYLSRUSA-N	509.555	3.625	0	40	KHAB	biogenic
COc1cc(CN2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)ccc1OCCN1CCC(C)CC1	585271576	GGLZVKZUXVDRGZ-HKBQPEDESA-N	522.734	3.565	0	40	KHAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3c(C)ccc(C)c3C)C2)cc1OCCn1cc(C)cn1	585286681	HOUZZPWVWCFCLA-YTMVLYRLSA-N	509.647	3.581	0	40	KHAB	
COc1ccc(CCN2C[C@H](O)C(C)(C)COCCC[C@H]3CN(Cc4cncnc4)CC[C@H]3CC2=O)cc1	1534612524	IBBRKCRAIHUIFS-NSVAZKTRSA-N	524.706	3.582	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1	1341857	MREMLQCAJXIKPS-DWACAAAGSA-N	527.581	3.538	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CCCC2	1917156	UHKPINNNQJEJOW-LJQANCHMSA-N	526.611	3.996	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1C	3363812	KWIHTUVWZRHCGZ-UHFFFAOYSA-N	548.621	3.698	0	40	KHAB	
C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	3450417	RGESHQYGQVALPI-AWEZNQCLSA-N	546.577	3.754	0	40	KHAB	
COc1ccc(N(C(=O)c2ccccc2F)[C@H]2CS(=O)(=O)C[C@@H]2OC(=O)c2ccccc2F)cc1	4422740	JUACYRQXPAQUPI-GOTSBHOMSA-N	501.507	3.643	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	4470176	MMDPCPJPTJRWJM-LRNOEHBCSA-N	584.650	3.798	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(CCCO)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)OCCO3	6445264	GHZVMEQHILAAMY-UHFFFAOYSA-N	532.924	3.545	0	40	KHAB	
COc1cc([C@@H](C(=O)Nc2ccc3c(c2)OCO3)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	8695842	VVVFLMXUAIGOOE-PMERELPUSA-N	610.627	3.990	0	40	KHAB	
CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@]5(C)C[C@@H]4CC(C)(C)C5)cc3)c2C(N)=O)C1	8766598	WZLLPMSEDTXDFD-QLXKLKPCSA-N	530.716	3.677	0	40	KHAB	
COc1ccc(Cl)cc1NC(=O)CSc1ccc2nnc(CCNC(=O)c3ccc(C)cc3)n2n1	9578449	JHGFKOKJSYEZIH-UHFFFAOYSA-N	511.007	3.798	0	40	KHAB	
CC[C@H](C)N(C(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1	13129731	ZFIJQDVCHTXEGS-PKOBYXMFSA-N	502.637	3.980	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@@H]1c1cccs1	13960149	VWZHNDLHIACGOA-XOYGFPHKSA-N	504.637	3.662	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1	22246382	OYXLLIXWBNHRJZ-FQEVSTJZSA-N	513.443	3.685	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	59853400	FPTSXGQHRZNWDC-VWLOTQADSA-N	564.645	3.619	0	40	KHAB	
CN1CCN(C(=O)C[C@H](c2ccc3c(c2)OCO3)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1	97972056	OFLKMXGDNUJBEQ-HXUWFJFHSA-N	528.561	3.896	0	40	KHAB	biogenic
COc1cc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	98046728	PTWQHACJXJQUKP-QHCPKHFHSA-N	573.440	3.849	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccccc1OCC	100191234	PQKLJACZQHBKTB-WLJFKGHSSA-N	543.439	3.665	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1OC	100308674	BWPHNAWPWLLEBL-QHCPKHFHSA-N	539.658	3.700	0	40	KHAB	
CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N(CCCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O	100390182	GDYNYAUTOUMBIT-NDEPHWFRSA-N	545.688	3.556	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)cc2)cc1	139709361	AMOIGPMLZQFMIU-UHFFFAOYSA-N	581.676	3.980	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1	222590611	UMIDTSBBDMJKDA-SFHVURJKSA-N	518.010	3.838	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222877084	GJBDQYDVBOSASO-INIZCTEOSA-N	542.471	3.686	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	222946303	VMQZPIWPGIQTNG-OAQYLSRUSA-N	511.619	3.883	0	40	KHAB	
CC[C@H](NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccc2c(c1)CCCC2	223136139	IMQABBYSJOVQGW-VWLOTQADSA-N	500.661	3.795	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223575284	DNQNPQSATFJXHX-RUZDIDTESA-N	630.561	3.763	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223951265	QHGUXWJYTBNZQJ-MRXNPFEDSA-N	589.350	3.921	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224087948	AVZIXKVJKZMWSI-KRWDZBQOSA-N	514.475	3.949	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1	224283455	UNIAMCDVTRRKDE-UHFFFAOYSA-N	592.139	3.823	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccc(Cl)cc2)cc1	224292505	RJLYGSZNCBZROE-UHFFFAOYSA-N	608.138	3.524	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225272526	DYMBKGXGHCYPDS-QHCPKHFHSA-N	509.619	3.845	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225329892	ISZKJZJSIGDZDJ-HZPDHXFCSA-N	558.484	3.820	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)c3ccc4c(c3)OCCO4)s2)cc1	225565339	CSWZFHOVPBUPRL-UHFFFAOYSA-N	556.597	3.958	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225757375	MYGPQMUALILQSV-FDDCHVKYSA-N	524.083	3.837	0	40	KHAB	
O=C1[C@@H]2[C@H]([C@H](O)c3ccc(Cl)cc3)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1CCc1ccccc1	247809128	DFCLTJVALHSZOT-BNZXBHASSA-N	536.415	3.690	0	40	KHAB	
CN1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CCCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)CC1	257237559	HHAXVEULJPQAPH-RUZDIDTESA-N	557.610	3.859	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260923710	UJVFPTLPSCJBTM-FGZHOGPDSA-N	517.692	3.964	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2ccc(Oc3ccccc3)cc2)cc1	408562815	DATKDXARKGMCTH-UHFFFAOYSA-N	523.655	3.821	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O)Nc1cccc(O)c1	408673563	SYVFSNSJAJRPGD-QQNJPBSNSA-N	503.352	3.730	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1	408981565	IFUUBSSGLISOPR-SJJVXOANSA-N	536.650	3.994	0	40	KHAB	
CCn1c(CNC(=O)COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	409152837	LJZFXHRSGCMPFB-UHFFFAOYSA-N	539.658	3.942	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)C)c2ccc(F)cc2)cc1OC	409174027	PZKVQKZZGYFZEA-UHFFFAOYSA-N	529.590	3.815	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1Br	409226283	MROSNUPBMAZAOL-LICLKQGHSA-N	611.243	3.694	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)[C@@H](OC(=O)c1cccc(C)c1)[C@H](OC(=O)c1cccc(C)c1)C(=O)O	409378276	OLQVKTCEFGYOFG-GOTSBHOMSA-N	519.506	3.564	0	40	KHAB	
CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](Cc4c[nH]c5ccccc45)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@@H]3C=CC[C@H](C)C[C@@H]1O	585660626	QTAIHYVDCKOYHV-IYBBZTMASA-N	506.643	3.556	0	40	KHAB	biogenic,in-vitro
O=C(CN1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1)N1CCC(c2cc[nH]n2)CC1	643558153	DWHNWZCTOOMKFK-UHFFFAOYSA-N	507.679	3.510	0	40	KHAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CCC(=O)NC2(CCCCC2)C(=O)N1	643572560	ZGGJJUQUINAOSY-VMPREFPWSA-N	650.792	3.921	0	40	KHAB	
CCCNC(=O)[C@@H]1CCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)CCCCCCOc2ccccc2C(=O)N1	1615160451	PBVXVTSZRJTGCF-SVBPBHIXSA-N	564.727	3.572	0	40	KHAB	
Cc1ccc(F)cc1NC(=O)CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3	2037879148	AKAYVOONWWJCEK-BUAQGSAMSA-N	576.713	3.754	0	40	KHAB	
C[C@H]1CN(C(=O)c2ccc3c(c2)Cc2cccc(c2)CN(C2CCOCC2)CCOCCO3)C[C@H](C)O1	2037949546	XMOKBWLKHYNTPW-GOTSBHOMSA-N	508.659	3.917	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)s3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	685296	IPSSVPSIBGLVMC-ZZODWALSSA-N	579.494	3.648	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccccc3)n2)[C@@H](C(=O)NC2CCCCC2)c2ccccn2)cc1	905805	KHYGWWLQQGIAHO-HHHXNRCGSA-N	525.613	3.967	0	40	KHAB	
Cc1cc2cc([C@@H](c3nnnn3CCc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2cc1C	1362246	VNZPVHDBNUGEIL-MHZLTWQESA-N	537.624	3.515	0	40	KHAB	
COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)COc3ccc(Br)cc3)n2)cc1	1372815	FKEGYNHZTDAQKG-UHFFFAOYSA-N	537.374	3.767	0	40	KHAB	
COc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3cc(OC)c(OC)cc3c2=O)cc1	2690669	DYSXVRGISALVPP-UHFFFAOYSA-N	516.506	3.626	0	40	KHAB	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(C)C3)cc1	3006901	YJSUUCBSSKVRSY-UHFFFAOYSA-N	507.678	3.976	0	40	KHAB	
C[C@@H]1C[C@@H](C)CN(CCCNC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)C1	9694782	BALQRXXXRFCHLD-NHCUHLMSSA-N	504.672	3.737	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NCCC(C)C)N(Cc2ccco2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)o1	12479994	LOIXOHOZVZYRHD-DEOSSOPVSA-N	508.554	3.906	0	40	KHAB	
CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(OC)c(S(N)(=O)=O)c2)c1	13129516	QVUYMAWGXKNVQC-UHFFFAOYSA-N	517.629	3.590	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1	20487001	FSDKKMSFPIDTAD-UHFFFAOYSA-N	517.629	3.743	0	40	KHAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)c1	60060211	VSLIQYSENJKLBP-HSZRJFAPSA-N	550.058	3.923	0	40	KHAB	
CN1CCN(C(=O)C[C@H](c2cccc(O)c2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1	96114966	OFWSQTIKUYYJOW-OAQYLSRUSA-N	500.551	3.873	0	40	KHAB	biogenic
CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccccc3)N(NC(=O)c3cccs3)C2=S)cc1	97952112	FKLMIEMSUKMQNH-IBGZPJMESA-N	522.608	3.601	0	40	KHAB	
Cc1cc(C)c(NC(=O)CN2CCOCCOCCN(CC(=O)Nc3c(C)cc(C)cc3C)CCOCC2)c(C)c1	100501196	WJUUHGDUORRKCA-UHFFFAOYSA-N	568.759	3.782	0	40	KHAB	
COc1cccc(CNC(=O)Cn2c(=O)n(CC3CCC(C(=O)NCc4ccccc4)CC3)c(=O)c3sccc32)c1OC	101273225	CYMNWXLFFDXKNI-UHFFFAOYSA-N	604.729	3.681	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Br)cc1)[C@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	101507550	FIMSKMZGLJXZTH-CDLOMYRSSA-N	553.416	3.989	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	105500468	FAAVABSBJBSPBW-MZANGIHLSA-N	542.613	3.731	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	222511645	ZSYQNVPWVMEPMM-RUZDIDTESA-N	546.064	3.940	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222746674	VNYYRDACDHMTKV-INIZCTEOSA-N	500.448	3.540	0	40	KHAB	
COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(OC)cc2)C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1	222964675	ZZAFPPSISBJAEL-JOCHJYFZSA-N	579.719	3.811	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223014453	UXTYCIQOGLQFMY-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223902663	LEAHTQPKIARWMI-GOSISDBHSA-N	538.508	3.721	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223926753	NUGSUZDRIDTSTR-LJQANCHMSA-N	568.534	3.947	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224099277	YIDUNVQEXJGITK-NRFANRHFSA-N	517.667	3.891	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224175906	SALCDVPXQDBVSZ-RUZDIDTESA-N	517.692	3.883	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2cccc(Cl)c2)cc1	224372781	SXQKYGDUGPLTAO-UHFFFAOYSA-N	622.165	3.914	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224472412	SERBIAIFVSSKQW-FQEVSTJZSA-N	521.655	3.570	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224865451	YDKCEAILQYXENT-OAQYLSRUSA-N	631.723	3.999	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224957738	BXBSTLQYDCHOBF-INIZCTEOSA-N	560.500	3.720	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224963295	JWTPLCAQYHEJJC-NRFANRHFSA-N	545.702	3.726	0	40	KHAB	
O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NC[C@@H]1COc2ccccc2O1	225240098	ZAKPWTJBPBOQPE-LJQANCHMSA-N	506.502	3.857	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225252787	PZYTVBVYIMJWBD-SFHVURJKSA-N	582.517	3.668	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225585998	XWBYOWYFHLQQQL-OAQYLSRUSA-N	569.655	3.734	0	40	KHAB	
COc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260824238	XRUGYWSGKGEEOW-JOCHJYFZSA-N	587.739	3.879	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	260962907	LJMHRUZUJPFJMV-SQJMNOBHSA-N	517.692	3.882	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260978450	NTWMZYAQYPJFCV-SJORKVTESA-N	572.511	3.863	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261035762	XWYGASFIMDPWSF-OFNKIYASSA-N	533.691	3.500	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(C)c3C)CC2)CC1	408591613	JSDWWRYEYWTVIY-UHFFFAOYSA-N	506.068	3.715	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1	408597191	XVHHFORZQGXCFX-UHFFFAOYSA-N	509.603	3.613	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1C(=O)N1CCOCC1	408693412	SLIWXAIVFMEZAH-UHFFFAOYSA-N	580.084	3.731	0	40	KHAB	
Cc1c(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	408782491	HNWFZYVSBSZUEQ-UHFFFAOYSA-N	511.003	3.972	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1cccs1	408844921	XFFICCYBSXWOKL-VPEZWSJASA-N	553.445	3.630	0	40	KHAB	
CCOC(=O)COc1c(I)cc(I)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2	408936082	FISQYKOADXNRFC-WLPTYJMBSA-N	818.424	3.967	0	40	KHAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n21	408958686	WJZLZVIYVGBTAX-XQJRBFNUSA-N	531.428	3.859	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408979374	CCZHUSIPSLDMEH-UBPSPDISSA-N	504.608	3.871	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409112445	GIPVMCHOSBUXAG-OKAHBUAWSA-N	602.068	3.929	0	40	KHAB	
O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1)Nc1ccc(F)c(Cl)c1	409173312	OUEGMWXUJRMBQB-QGZVFWFLSA-N	539.947	3.895	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc(Cl)c1OCC(=O)OC	409204673	CLWFGKKSQMGCNS-HMAPJEAMSA-N	590.054	3.802	0	40	KHAB	
COCCN(Cc1ccc(OCC(=O)N2CCOCC2)cc1)C[C@H](O)Cn1c2ccccc2c2ccccc21	585269971	RTFMJCUEFCXZJA-VWLOTQADSA-N	531.653	3.542	0	40	KHAB	
Cc1cc(C)n(CCOc2cccc(CN3CC[C@H](O)[C@@](O)(COc4ccc(Cl)c(F)c4)C3)c2)n1	585287273	LUZOYYFLHXJDQL-UIOOFZCWSA-N	504.002	3.748	0	40	KHAB	
COc1cc([C@H](CC(=O)NCCc2csc(-c3cccnc3)n2)c2oc(C)cc(=O)c2O)ccc1O	604404816	SLFOTZKUDBSKNK-IBGZPJMESA-N	507.568	3.767	0	40	KHAB	biogenic
CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)CCc2ccccc2)CCCCOC[C@@H](O)[C@H]1O	643586335	IOWOUZZQHZFJNG-GSWOMDGUSA-N	572.718	3.691	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccc(OCC)cc1	2120428	OVGVMOCFORTJIA-BDPRQDHOSA-N	521.639	3.780	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(I)cc2)cc1	3265457	ZIWFZTLZWRLOFU-VGOFMYFVSA-N	542.395	3.517	0	40	KHAB	
COC(=O)c1cc(OC)c(NC(=S)NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1Cl	3959769	DOWGRTBIZWIGFM-UHFFFAOYSA-N	517.991	3.805	0	40	KHAB	
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C	4017040	RNWLPMXLRWTEFT-YDPTYEFTSA-N	739.911	3.687	0	40	KHAB	
C[C@H](C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3)cc2C1=O	6166189	RZSIKWDCGQDBRJ-OAHLLOKOSA-N	598.395	3.955	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3nc(C)cc(C)n3)cc2=O)cc1	8830491	MEBHXPYWIVEWIK-UHFFFAOYSA-N	503.602	3.589	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(C)cc2)C(=O)Cn2nnc3ccccc32)cc1	9193851	XLCQCFRDJTULGG-ABYGYWHVSA-N	527.625	3.814	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(OCC)cc4)cs3)cc2)CC1	11852962	QPRNEOSWIFASIA-UHFFFAOYSA-N	544.655	3.924	0	40	KHAB	
COC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccco2)c1	13031408	NRFJKWVVTLMGKP-VWLOTQADSA-N	503.559	3.748	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)o2)c(OC)c1	17244951	LATMPCVMUBNZRC-IYBDPMFKSA-N	500.577	3.673	0	40	KHAB	
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1	19372479	BRDURFADODFAFQ-HNNXBMFYSA-N	543.418	3.591	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(N[C@H](NC(=O)OC[C@H]2CCCO2)C(Cl)(Cl)Cl)c1	26779974	JNJPDHZJXJKUFK-GDBMZVCRSA-N	502.848	3.731	0	40	KHAB	
O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O)NCc1ccco1	33356076	UCDWGHKSIUWSSG-UHFFFAOYSA-N	526.952	3.674	0	40	KHAB	
COc1ccc(CN2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2ccc(OC)cc2)N2C=Cc4ccccc4[C@@H]32)cc1	35843312	KVJDWPTYZIFSHS-XUJYPJAKSA-N	509.562	3.854	0	40	KHAB	
O=C1[C@@H]2[C@@H](C(=O)N1CCN1CCN(c3nc(-c4ccc(Br)cc4)cs3)CC1)[C@H]1C=C[C@H]2C1	100143177	RXEDVAGAHBXFDH-USNOLKROSA-N	513.461	3.502	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1cccs1	100618192	HTHJNQGWFRXMGI-JZVSFUAJSA-N	549.468	3.640	0	40	KHAB	
CCOc1c(I)cc(I)cc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O	205913980	QMWUBGSWTPKBRA-RIYZIHGNSA-N	612.227	3.953	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	222577003	RSBXOWXSNKTHJE-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
COc1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1S(=O)(=O)N(C)C	222910290	ZSKNXPQQKTXEMI-UHFFFAOYSA-N	550.058	3.603	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223172897	HWSIEPTYAAGNJO-GOSISDBHSA-N	520.866	3.966	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223827004	PSVOIILKXOGADR-SFHVURJKSA-N	538.066	3.558	0	40	KHAB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1)c1ccc(S(C)(=O)=O)cc1	223859039	KZJYFPBTNNIUGO-HNNXBMFYSA-N	533.499	3.816	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223868596	BUJDAZAVSWOQLG-HNNXBMFYSA-N	518.438	3.842	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224699810	IQRDJKFEJLTRQF-HXUWFJFHSA-N	561.676	3.619	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1)c1ccc2c(c1)OCCO2	224817419	DLGPSNANEYUNHB-UHFFFAOYSA-N	517.003	3.886	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224993333	HJHHYLLHSQUHAJ-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC	225017637	ARZOMAXTNCFGIJ-JOCHJYFZSA-N	502.633	3.840	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)CN(c3ccc4c(c3)OCCO4)S(=O)(=O)c3ccccc3)ccc21	225092588	YADAIPMKCKALEW-UHFFFAOYSA-N	525.608	3.688	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225234994	KSECTSIFSBRKGX-OAQYLSRUSA-N	524.083	3.838	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225277821	DTGDPVJLDJPEFF-JOCHJYFZSA-N	521.655	3.714	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	225582576	LRJSJJHRFWCBBF-OAHLLOKOSA-N	518.438	3.840	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225627245	QLSDCRDIEPYZCF-XMMPIXPASA-N	574.099	3.509	0	40	KHAB	
C[C@@H]1C[C@@H](C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC[C@@H]3CCCO3)n2)C1	225908716	BYVSKTZXAPXUOR-XPNTWCBSSA-N	509.724	3.751	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(CC(N)=O)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl	226057699	WZRLNVTVTJRUNS-UHFFFAOYSA-N	532.018	3.527	0	40	KHAB	
COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(F)cc6)C(=O)[C@@H]54)[C@@H]23)ccc1O	245225794	PSDSREDZYQAEKL-IEGRFRLISA-N	524.595	3.968	0	40	KHAB	
COc1ccc(Cc2nc(N(C)CCc3ccccc3)ncc2C(=O)NS(=O)(=O)c2ccc(OC)cc2)cc1	257215659	CRCQNQSGCDHIAT-UHFFFAOYSA-N	546.649	3.882	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	260985098	OXCZSLBWOQRXHY-AVRDEDQJSA-N	568.534	3.946	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	260990428	PXGSCPZAZQPILK-SJORKVTESA-N	542.471	3.686	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N1CCN(Cc2ccccc2)CC1	408526411	BDRQNVCOAMEJPO-UHFFFAOYSA-N	505.640	3.551	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	408627052	XRVNCMYGLLKAEU-QFIPXVFZSA-N	507.656	3.686	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(OC)c(OC)cc3C(=O)OC)C2)cc1Cl	408636111	SGLKNKJOYNIXGV-OAHLLOKOSA-N	541.022	3.582	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409032596	JZYISLVDYKLSMI-NRBGUCFGSA-N	659.555	3.908	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409105513	IFAFQCATBJUQLN-YGYUYSJASA-N	569.064	4.000	0	40	KHAB	
CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(CC(=O)N5CCOCC5)c5ccccc45)c(=O)n32)cc1	409157771	QGNGYUGAINGQMN-OGEXXFCLSA-N	630.792	3.722	0	40	KHAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O	409241665	LIKMKVBBXHBYFC-CIAFOILYSA-N	674.423	3.996	0	40	KHAB	
O=C(O[C@@H]1C(=O)N(c2cccc(I)c2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	409294935	CKNXOIOYUGTEOK-BGYRXZFFSA-N	541.297	3.616	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccc(OC)cc3)cc2c1	928091	TXVYMLMHOIAKCQ-UHFFFAOYSA-N	500.559	3.766	0	40	KHAB	
O=C(COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1	4157452	LZCWKWTUAHYDHP-WBUJOAAGSA-N	595.092	3.667	0	40	KHAB	
Cn1c(=O)c2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc(-c3ccc(F)cc3)nc2n(C)c1=O	11758197	AAEFDCVRHUILTN-UHFFFAOYSA-N	519.480	3.583	0	40	KHAB	
Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1S(=O)(=O)N1CCCCCC1	12561168	FREWTYDQHOZWMT-UHFFFAOYSA-N	505.662	3.597	0	40	KHAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1	12711522	VMFAZSDGMCDAOV-OAQYLSRUSA-N	509.632	3.752	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(OC)cc1)Cc1cc2cccc(C)c2[nH]c1=O	13495123	CWFOHBCUCSABRV-QHCPKHFHSA-N	504.591	3.548	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CC(C)(C)NC2(C)C	15933662	RLVPUEKFSPVLEK-UHFFFAOYSA-N	500.650	3.791	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC)c(OC)c2)c2ccc(Cl)cc2)cc1	19932015	AGRWNDSMCQQGJG-UHFFFAOYSA-N	504.992	3.878	0	40	KHAB	
CCOC(=O)C(C(=O)OCC)[C@@H](c1ccc(OC)cc1)N1CCN([C@@H](c2ccc(OC)cc2)C(C(=O)OCC)C(=O)OCC)CC1	22584192	PKWNYOSHQRJIRM-RNPORBBMSA-N	642.746	3.589	0	40	KHAB	
CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	33700735	RDKPGULDSXLRQL-JOCHJYFZSA-N	505.600	3.654	0	40	KHAB	
CCOc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[nH]c(=O)c21	38828139	BOXLAGAUNIAQKO-HXUWFJFHSA-N	501.587	3.692	0	40	KHAB	
CN1C(=O)N(C)C(=O)C(Cc2cn(Cc3ccccc3)c3ccccc23)(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1=O	70670152	RUSKPGPMAGLNKE-RPBOFIJWSA-N	577.685	3.550	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1OCCOc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)OCC	100926337	CJOXLYYEDBUCFH-WMPKNSHKSA-N	578.622	3.526	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Br)cc1)[C@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	101507553	FIMSKMZGLJXZTH-HZTMJRFTSA-N	553.416	3.989	0	40	KHAB	
Cc1ccc(NC(=O)COC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c(Br)c1	103066057	OYORQIVCWNDMJO-UHFFFAOYSA-N	555.447	3.549	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(OC)c(OC)c(OC)c4)c(=O)n32)cc1	104945246	OXNGIHSPYLLUPC-ABBNRAPFSA-N	571.655	3.908	0	40	KHAB	
COC(Cn1c(SCC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)nnc1-c1cccc(S(=O)(=O)N(C)C)c1)OC	108856556	WQMFYWCZWMKUEF-BWAGFHJFSA-N	568.762	3.910	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	222448016	HCZTUVNIAZVVJB-QFIPXVFZSA-N	507.656	3.916	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222453236	NNZQOTNDWMIRKB-DEOSSOPVSA-N	545.702	3.644	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	222749942	XPFTYROADMMJFY-CQSZACIVSA-N	520.866	3.885	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223073731	PSBLHVKJTSBDBJ-DLBZAZTESA-N	514.475	3.946	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223223891	GPDAJFFZBXQPQW-SFHVURJKSA-N	538.066	3.558	0	40	KHAB	
COCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223251335	YQSRGGVAJWMJBV-WJOKGBTCSA-N	607.773	3.861	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223843254	RMEYAAASMKQWFH-IBGZPJMESA-N	536.094	3.899	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223878138	RVGALXHEGWASCL-QGZVFWFLSA-N	554.482	3.830	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223937322	WNTYUYPMLYLFHB-INIZCTEOSA-N	530.474	3.712	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223951047	GISZNNPFNIWKOT-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224358026	LAANBBFAKRWBKB-HSZRJFAPSA-N	553.100	3.958	0	40	KHAB	
COc1ccc(OCCNC(=O)C2=C(C)c3cc(OC)c(OC)cc3N(Cc3ccccc3)S2(=O)=O)cc1	224585355	ZPBAHZPKAFDWMK-UHFFFAOYSA-N	538.622	3.989	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCCC3)c2)c2ccc(F)cc2)cc1OC	224605056	JWDGZXIJHVYUOE-UHFFFAOYSA-N	541.645	3.950	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224967942	CWJNEEFUPVQSHX-INIZCTEOSA-N	547.480	3.689	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1	225414749	VZQJJUHBGHPLLW-GOSISDBHSA-N	518.010	3.838	0	40	KHAB	
CSc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	225441307	YAYLDTICRJUAJH-UHFFFAOYSA-N	509.697	3.963	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225459454	XXEIZEASUFQVBO-IBGZPJMESA-N	602.507	3.579	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225464921	XCUZLFGXGYZYFR-KRWDZBQOSA-N	524.481	3.502	0	40	KHAB	
C[C@@H]1CCCN(c2cc(Sc3ncccn3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1	226015099	XLNVRQXNCRNAFS-MRXNPFEDSA-N	509.661	3.912	0	40	KHAB	
Cc1nc(C)c(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)s1	257339062	ZABFNNNDLZZPRR-RXVVDRJESA-N	535.508	3.596	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	260916000	GEKFETSFAZDVGW-RLWLMLJZSA-N	547.718	3.972	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc4ccccc4c3)Oc3ccccc32)cc1	260917300	CXRMFJZQUUTHJV-HHHXNRCGSA-N	518.591	4.000	0	40	KHAB	
CCc1cccc(CC)c1NC(=O)N1CC2=C(C1)[C@H](NC(=O)c1ccc(N3CCN(C)CC3)cc1)N=N2	299754507	AUDAWQXMSFSTLQ-AREMUKBSSA-N	501.635	3.887	0	40	KHAB	
CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O	408673639	XHSOGPDMBKADGR-BITLHWQFSA-N	500.551	3.664	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1	408679151	ISGAFXASFPLJDD-UHFFFAOYSA-N	505.643	3.588	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1	408681306	RONKLSWXAXWQRM-UHFFFAOYSA-N	531.631	3.807	0	40	KHAB	
Cc1nnc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Br)cc3)cc2)s1	408688832	RFBGGCGAPRSBNM-UHFFFAOYSA-N	589.424	3.549	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408951817	VAJYPYHHGAUHJB-LIHBCPLWSA-N	593.883	3.850	0	40	KHAB	
COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(I)c(O)c(OC)c1	409061631	YTOOOZRAXUSYJK-NVNXTCNLSA-N	558.781	3.806	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409080479	ICNKZIALWYMYCR-MKDJYKQHSA-N	653.555	3.959	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409090526	NRVQTVXLRCCSDR-XOYGFPHKSA-N	557.466	3.968	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409092481	YXYUKUFHYWNBQV-CINCIDGWSA-N	568.095	3.699	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2=O)=N1	409170640	WTOCNIMEFKRVDC-DFXMODJXSA-N	635.721	3.827	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1	409329805	GTEGIHIXPDXRTE-UHFFFAOYSA-N	580.084	3.731	0	40	KHAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1ccc(CN2CCOCC2)o1	885767	ZIHRJLJZIHQPMD-ATIYNZHBSA-N	541.645	3.991	0	40	KHAB	
COc1ccc(Cn2nnnc2CN(Cc2cccs2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1	927649	MZGSRKBOULSIBM-UHFFFAOYSA-N	502.600	3.844	0	40	KHAB	
O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1	3144298	FIPHJEILEYGAEP-WMPKNSHKSA-N	538.560	3.501	0	40	KHAB	
CCOc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccco2)cc1	6601067	FNQLKRBFGLQSKE-HSZRJFAPSA-N	506.563	3.922	0	40	KHAB	
CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	9845867	BYGFAMORCZRSHP-UHFFFAOYSA-N	500.573	3.945	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1ccc(OC)cc1OC	13029999	GTIYBWWYIYCQLT-MHZLTWQESA-N	523.634	3.504	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)sc(C)c1C	13145401	OSZCUUVILCDVNF-UHFFFAOYSA-N	521.705	3.720	0	40	KHAB	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3cccc(C)c3)C(=O)[C@H]21	15930344	UUCPNUROIKNHRV-LQBKEJDGSA-N	526.589	3.744	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CC(=O)Nc1ccccc1Br	38139439	ACUVEUAIXPFXJW-UHFFFAOYSA-N	538.464	3.733	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	44802673	WCLPVKSJOVSIJM-UHFFFAOYSA-N	523.655	3.552	0	40	KHAB	
C[C@H](OC(=O)/C(=C/c1cccs1)c1cccs1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	97979407	JXSZPVHOXNECIH-QFGIDJEJSA-N	532.665	3.942	0	40	KHAB	
CC[C@H](CO)NC[C@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21	98048126	FHTMETYSLCJRQS-CABCVRRESA-N	564.205	3.725	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	100281138	XLXZHWVDVTYQRH-LYRGBEMXSA-N	543.041	3.868	0	40	KHAB	
COc1ccc(OC)c(NC(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)c1	101043509	ZOHKVHVHJQNWEW-ZCLKUGBOSA-N	513.525	3.871	0	40	KHAB	
O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1	101103954	INZIOZFNJJGCDY-UHFFFAOYSA-N	528.472	3.989	0	40	KHAB	
C[C@@H]1CN(S(=O)(=O)c2cccc(-c3cs/c(=N\c4ccccc4)n3CCN3CCOCC3)c2)C[C@@H](C)O1	101140083	QWGVQHIMRFGPTJ-PDZFEWALSA-N	542.727	3.579	0	40	KHAB	
O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)N1CCN(c2ccc(F)cc2)CC1	101531392	NSOFEYVEEADENN-UHFFFAOYSA-N	528.563	3.652	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)NC(=O)N[C@H]1c1ccco1	102220628	LAMHGDXXQAAWCZ-QHCPKHFHSA-N	574.011	3.786	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	103863004	LORMOUWDBMSKAU-QPWQWLJXSA-N	554.624	3.870	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1	105499340	ZATRRMIRBGUERC-JAORQVBISA-N	575.506	3.997	0	40	KHAB	
O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc(CC(=O)N2CCCC2)cc1	222866044	AMLSFLSODPOHJL-UHFFFAOYSA-N	505.640	3.901	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223175238	BNASCCNHHQRBJB-FQEVSTJZSA-N	544.899	3.730	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223256735	PFIKUBTVRVFQPE-SFHVURJKSA-N	550.892	3.975	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223690166	SLAYKBSPYXGUMR-QFIPXVFZSA-N	552.535	3.980	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	224098585	MSVOBUCRFDTHDL-AREMUKBSSA-N	523.655	3.834	0	40	KHAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	224565536	AWTRLPTZUULDHE-OAQYLSRUSA-N	540.513	3.684	0	40	KHAB	
CCc1ccccc1N(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(=O)(=O)c1ccc(C)cc1	224711510	MWDIUTHQXASXMJ-UHFFFAOYSA-N	521.683	3.901	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224763537	WRTBLKRZLPRFDA-DEOSSOPVSA-N	534.698	3.635	0	40	KHAB	
CCn1c(=O)sc2cc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(OC)c(OC)c3)ccc21	225088523	CJCQPGYKSRXNTH-UHFFFAOYSA-N	527.624	3.934	0	40	KHAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@H]43)[C@H]12	245229091	MYARFUYQQBTIGY-OGSDUMDPSA-N	528.652	3.563	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260741615	AXTBGIJZDKYFCV-OAQYLSRUSA-N	547.718	3.972	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1	408669705	RUSRJQZPNPAHMQ-TXEIALICSA-N	502.954	3.856	0	40	KHAB	
O=C(CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O)Nc1cccc(O)c1	408673562	SYVFSNSJAJRPGD-FGEXJBCWSA-N	503.352	3.730	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)c(C)c1	408703763	GVOAUGBHYCLVFU-LJQANCHMSA-N	559.666	3.669	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OC)c(OC)c3)c2=O)=N1	408879125	AXHOOBNYGODHJJ-RISWYLRJSA-N	552.649	3.613	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1	408924370	HOZIRWOBYHCOTH-UHFFFAOYSA-N	531.656	3.826	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC	408979083	BRWGGBWMWFPKQH-MXHSQWIBSA-N	658.729	3.903	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@@H]1c1ccccc1OC	409091457	UOAGSJNIHZADFX-VOSMRYOYSA-N	573.513	3.534	0	40	KHAB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(C)cc2C)c1	409387529	RHWVTIRFWIJKSE-DNQXCXABSA-N	521.522	3.795	0	40	KHAB	
COc1ccccc1C(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3	2037884907	HROGAJMJQNMVTK-FXVJXKIMSA-N	545.680	3.516	0	40	KHAB	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1	1807281	YPGIEHCUJJWYGH-UQQQWYQISA-N	503.587	3.811	0	40	KHAB	
O=C(N[C@@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc(Cl)cc1	2140263	HEXYBRJMLVMRGX-PJFSTRORSA-N	534.296	3.922	0	40	KHAB	biogenic
COc1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1OCC(=O)Nc1ccc(Br)cc1	3290801	SBWKIFDIUSJKPK-UHFFFAOYSA-N	569.364	3.846	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(F)cc2)cc1	6134174	UBZABORSJVAFPG-OAQYLSRUSA-N	513.595	3.522	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cc(Cl)ccc4C)CC3)cc2c1	6281889	FRFAJNQUMGKIHE-ATIYNZHBSA-N	534.064	3.875	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OCC)cc2)cc1	6601264	PURNJRMIDOPION-QFIPXVFZSA-N	539.658	3.924	0	40	KHAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H]4CC(=O)OC45CCCCC5)cc3)cc2)nc(OC)n1	8695394	LJMIXCNHGIBFBU-JOCHJYFZSA-N	609.661	3.751	0	40	KHAB	
CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	8767331	YNHAQRAEAZXWKU-DEOSSOPVSA-N	506.676	3.866	0	40	KHAB	
CC(=O)c1cccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1	12489582	IUYRWVTXMDKQFI-OZXSUGGESA-N	519.623	3.750	0	40	KHAB	
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1S(=O)(=O)N1CCCCC1	20037590	NJSBRVAPXDCWQY-UHFFFAOYSA-N	514.629	3.618	0	40	KHAB	
Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(C(=O)OCCCc3nc4ccccc4[nH]3)cc2)cc1	35288771	PICOOMHHPJGTNP-LJQANCHMSA-N	520.611	3.966	0	40	KHAB	
COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@H]3CCS(=O)(=O)C3)N(Cc3c(F)cccc3Cl)C2)cc1	55357694	PJWUTIRFKPBYJA-REDKUUPNSA-N	513.056	3.526	0	40	KHAB	
C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12	72320285	FXPWZCUQBSEHTH-CZLAELBKSA-N	529.630	3.905	0	40	KHAB	biogenic,in-vitro
CCOC(=O)[C@@H](C)Oc1c(Br)cc([C@@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)cc1OC	98046110	ADQFIGPERIBNRK-VFNWGFHPSA-N	546.418	3.732	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1OC	100308928	RPUNOEPPNGELGJ-HSZRJFAPSA-N	537.642	3.678	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2cccc(OC)c2OC)cc1OC	100336985	VHWGZDHVUCTGAL-PBBNMVCDSA-N	589.649	3.535	0	40	KHAB	
CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@]5(C)C[C@H]4CC(C)(C)C5)cc3)c2C(N)=O)C1	100819394	WZLLPMSEDTXDFD-QUGAMOGWSA-N	530.716	3.677	0	40	KHAB	
CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1cc([C@](O)(C(=O)OCC)C(F)(F)F)ccc1OC)C(F)(F)F	102887647	ALROULMQKPXAPP-VXKWHMMOSA-N	566.451	3.672	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1ccc(OC(C)=O)cc1)N1C=Cc3ccccc3[C@H]21	103537361	IWTMICZIXKDPOQ-GWMMUDDPSA-N	536.540	3.797	0	40	KHAB	
COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3)CC2)c1	104147068	NXEOPSRXDBAFQL-UHFFFAOYSA-N	562.648	3.564	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCc3cccn3C)c(=O)cc1[C@@H](NC(C)=O)CC2	108449665	ZZCOZPYOUCEOBK-DEOSSOPVSA-N	562.667	3.710	0	40	KHAB	biogenic
COc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC	140069448	FSKCHELNKSKVGR-QGZVFWFLSA-N	530.574	3.687	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1	195533490	VTQYXLZEXHUYQJ-PVKQIQIRSA-N	534.059	3.736	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222757323	QTNORDQXQPSNRZ-AWEZNQCLSA-N	565.317	3.994	0	40	KHAB	
COc1ccccc1CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222785490	CYKJOVHMMZSNAV-OAQYLSRUSA-N	558.100	3.844	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	223017737	RSNQKZMZHKTDQN-HHHXNRCGSA-N	521.683	3.694	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223017845	NRFJBZSESZAKPJ-HNNXBMFYSA-N	540.469	3.860	0	40	KHAB	
COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)cc1	223209416	LPHPLHAERLXOJM-DQEYMECFSA-N	506.628	3.823	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl	223320079	JJCZZAJIAXBFMV-MUUNZHRXSA-N	522.045	3.937	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223442128	KYJMPYSYNDXNJO-OAQYLSRUSA-N	512.047	3.822	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223533727	ZHNVTFQXABQSIH-IBGZPJMESA-N	538.508	3.591	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	223774561	XWJHUIYOSHGRBZ-NRFANRHFSA-N	511.619	3.883	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224132434	SGDBCBOPJYPTJJ-KRWDZBQOSA-N	524.481	3.547	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224175831	JBYDNASIUBKJLU-QHCPKHFHSA-N	517.692	3.883	0	40	KHAB	
Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1C	224299471	BHDJUGYVDZXDCX-UHFFFAOYSA-N	557.694	3.698	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc(OC2CCN(C)CC2)cc1	224554680	ZLWSZSUCNVZDGU-UHFFFAOYSA-N	501.649	3.524	0	40	KHAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)s1	224605430	UMPHNRRWKIEVQV-UHFFFAOYSA-N	547.467	3.944	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224654768	BSEYUOLKPBVKFC-INIZCTEOSA-N	517.545	3.552	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	224996180	AULYABPFXRBJDL-NRFANRHFSA-N	571.671	3.982	0	40	KHAB	
COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1	225079132	PHQUEFRUIGNRRB-GOSISDBHSA-N	512.584	3.548	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225217049	ALOSWADCPIVORH-KRWDZBQOSA-N	542.471	3.688	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225351762	ZFVLQJUYENUWMZ-JOCHJYFZSA-N	543.517	3.940	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	225531067	XFWRSLQNACTFEG-HHHXNRCGSA-N	521.683	3.764	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O	225717393	ISBONVUOVXPJCD-QHCPKHFHSA-N	517.692	3.964	0	40	KHAB	
O=C(CCCCCC(=O)NN=Cc1ccc(I)o1)NN=Cc1ccc(I)o1	254616562	CLNRHWUDXXXFGR-UHFFFAOYSA-N	596.163	3.633	0	40	KHAB	
Cc1cc(OCC2(CC(=O)N3CCN(C)CC3)CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)ccc1Cl	257313030	UQSGNZHGFHXJKL-UHFFFAOYSA-N	556.075	3.941	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	260999919	RMOYFRVLNVHZJU-FGZHOGPDSA-N	547.718	3.972	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl	408597037	VVIZJEQKFVASBZ-UHFFFAOYSA-N	541.022	3.772	0	40	KHAB	
CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC)cc3)CC2=O)cc1	408653281	DYEJIJGEBBXNQX-OAQYLSRUSA-N	524.570	3.745	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC	408695344	SAAFGWHTBIYMOQ-UHFFFAOYSA-N	557.694	3.777	0	40	KHAB	
CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C1=O	409019319	IQDXSMSIHCKWQN-QOMRTYFESA-N	584.182	3.505	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409045359	IMWQHTOZXALUNA-ZDZYTSRMSA-N	645.130	3.810	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409085563	DJVAVYVREVUQNO-OLIAQGHGSA-N	564.708	3.704	0	40	KHAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2C)cc1	409363618	WZOLOXVOMKQFAX-UHFFFAOYSA-N	504.410	3.555	0	40	KHAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cccc(Cl)c2)c1	409380811	AREVTZNTTTXPNJ-VXKWHMMOSA-N	527.913	3.832	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)Nc2ccc(I)cc2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409380957	CJHXMRAVLVWJHC-IZZNHLLZSA-N	735.436	3.633	0	40	KHAB	
C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)c1)c1ccccc1	409389014	KZZWRPMXUZZAEH-FQEVSTJZSA-N	572.083	3.831	0	40	KHAB	
CC[C@@H](C)Oc1c(I)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	409398788	CRCHQZAMTKIEDZ-DZZSIBQASA-N	554.337	3.950	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN(C)C[C@@H]3CCCO3)cc2)CC(=O)N[C@@H](CC(C)C)C1=O	643584973	MUHMSOGWHFOICA-GOBOWQCMSA-N	663.860	3.654	0	40	KHAB	
O=C1N[C@@H]2CCN(C(=O)CCCc3nc(O)c4ccccc4n3)C[C@@H]2CC=CCC2(CCOCC2)C(=O)N[C@H]1Cc1ccccc1	2037879622	HTFSZUALOYKMPO-ZFOGOZASSA-N	625.770	3.866	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1Cl	2936242	ZZZCFNBBQNVYLT-MNGMOJQWSA-N	577.442	3.577	0	40	KHAB	
Cc1nn(-c2ccccc2)c2sc(C(=O)O[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc12	3454966	CKXQWOSNHREIGM-GOSISDBHSA-N	554.650	3.600	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N	6462062	SGYLTLXTSIZLRR-JOCHJYFZSA-N	523.659	3.564	0	40	KHAB	
CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccco2)cc1	13031412	XXIILWGTMVDWGW-AREMUKBSSA-N	502.575	3.920	0	40	KHAB	
Cc1cccc(N2CCN(C(=O)c3ccc(NC(=O)C[C@H]4SC(N5CCCC5)=NC4=O)cc3)CC2)c1C	13129842	NZJXQKBXHUFTCL-XMMPIXPASA-N	519.671	3.688	0	40	KHAB	
CC(C)c1ccc(NC(=O)COC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	15910578	HNJUPDLRDYQGEU-UHFFFAOYSA-N	504.605	3.602	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCCc3ccccc3)cc2c1	19824533	JFTFWXIFGVRCBT-UHFFFAOYSA-N	508.688	3.568	0	40	KHAB	
COc1ccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)Cc2nnnn2Cc2ccco2)cc1OC	20109444	FAVPIRBDVRDSJJ-UHFFFAOYSA-N	514.586	3.726	0	40	KHAB	
CSCC[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	36369751	NDTASAZCTGYCNE-XEGFVPRHSA-N	534.719	3.964	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(Cl)nn(-c4ccccc4)c3C)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	97959483	VGWYLIJOVYRDMU-GJFKPFFXSA-N	579.078	3.963	0	40	KHAB	
CN(c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1)S(C)(=O)=O	100092845	ITPPWTHHZJLTDX-OAHLLOKOSA-N	534.487	3.570	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)o2)sc(C(C)=O)c1C	100378486	QVEOKNZZFDPMSI-UHFFFAOYSA-N	538.629	3.588	0	40	KHAB	
CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)c3)CC2=O)cc1	100399197	JUSRNNUNIFANQZ-XDNWNUFWSA-N	512.562	3.601	0	40	KHAB	
CCOc1cc([C@H](NC(=O)[C@H](c2ccccc2OCC)n2nnc3ccccc32)C(=O)NC[C@@H]2CCCO2)ccc1O	100455895	KPPFMVIABKQMAE-IZKCBNJNSA-N	573.650	3.676	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	100684107	XFGQFKCJPXUFKZ-FUFNRSNVSA-N	594.686	3.920	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)cc1	102777875	QZYBELAGAWTLSS-YHAMSUFESA-N	528.558	3.802	0	40	KHAB	
CCOc1ccc2nc(NC(=O)CSC(=S)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)sc2c1	113481944	PECLRMMIKCNWMU-HUUCEWRRSA-N	500.671	3.933	0	40	KHAB	
CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1	138855880	ULWXFNNJDNRINT-MRXNPFEDSA-N	506.386	3.793	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223522208	ZFPJIVRWICUMMC-OAHLLOKOSA-N	519.973	3.678	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223928166	JXYNYNIBCMFOKT-LJQANCHMSA-N	596.544	3.710	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224379615	RFBIACPPYGZQIW-QFIPXVFZSA-N	542.073	3.977	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224920972	GNMFCYQCSMLEHL-HSZRJFAPSA-N	568.534	3.803	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	225465628	XEJUITHZWAUNET-HSZRJFAPSA-N	537.682	3.974	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	225566642	PUECAVRQMYRIDI-OFVILXPXSA-N	517.692	3.882	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225592808	LNUFVLSLTOVPQX-KRWDZBQOSA-N	513.582	3.592	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C\c2cc(I)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O	408548394	HPNCLLWJHNTKAT-PXNMLYILSA-N	556.740	3.598	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408770606	ZMEPOAWFVXVOJJ-ZYDFGXJWSA-N	603.491	3.595	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	408840696	HTKFCGZANCCWKE-LMTOTAIGSA-N	540.597	3.642	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(OCC(=O)OC)c(I)c4)c(=O)n32)cc1OCC	408932208	BOMWNWSMYUTYPW-ZYDFGXJWSA-N	804.397	3.577	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OC)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408949880	SMHCBCLURFHPGJ-BYHQVZLYSA-N	519.406	3.732	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)ccc1OCC(=O)O	409343371	HBQIYIOOAGEDSC-VCHYOVAHSA-N	582.372	3.828	0	40	KHAB	
CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccco3)C(=O)N12)C(=O)Nc1ccc2c(c1)OCO2	2967910	FNHAMJRQFKEAQF-REWPJTCUSA-N	559.604	3.824	0	40	KHAB	
Cc1cc2oc(=O)cc(COC(=O)c3cccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)c3)c2cc1Cl	3348331	RKXFRJCKRLZFQY-HZPDHXFCSA-N	505.976	3.910	0	40	KHAB	
CCOC(=O)[C@H](Cc1ccc(OC(=O)[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C(C)C)cc1)NC(=O)OCc1ccccc1	4016584	YKLAYXMOIRGZMG-AHWVRZQESA-N	599.681	3.658	0	40	KHAB	
O=C(OC[C@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1	4964047	GUEPFYBEHGIHIW-CPKBAGSISA-N	555.539	3.760	0	40	KHAB	
Cc1nc2ccc(S(=O)(=O)O)cc2c(=O)n1-c1ccc(C(=O)NN2C(=O)CS[C@H]2c2cccc(Br)c2)cc1	6040279	DCDKOQTXVVTOOC-VWLOTQADSA-N	615.487	3.622	0	40	KHAB	
COC(=O)CNC(=O)CN1C(=O)N(c2ccc(Cl)cc2)[C@H](N(O)C(=O)Nc2ccc(Cl)cc2)C1(C)C	8666117	DCMRQASXAKJPNE-HXUWFJFHSA-N	538.388	3.553	0	40	KHAB	
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCCSCc1ccccc1F	10281708	XKDAPTRRHGPKMM-UHFFFAOYSA-N	516.616	3.842	0	40	KHAB	
COc1ccccc1N1CCN([C@H](c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1	19940584	BWVBKIYMCLIVQP-MUUNZHRXSA-N	521.625	3.792	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N(Cc3ccccc3)Cc3cccnc3)cc2c1	19972976	YWQUNDGOXRHBLH-HHHXNRCGSA-N	509.614	3.910	0	40	KHAB	
COC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1	20009811	PDXOHVAMDAESNS-HXUWFJFHSA-N	502.976	3.664	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	22864740	YNQVVIOEVOQKBE-MHZLTWQESA-N	543.672	3.912	0	40	KHAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	57589586	FJESRJBHTXRBDN-RUZDIDTESA-N	518.593	3.629	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)cc1Cl	59887223	HEVQUBXWAPMVLA-UHFFFAOYSA-N	524.020	3.554	0	40	KHAB	
CCOC(=O)COc1ccc([C@H]2C(C(=O)OCC)=C(C)N[C@H]3S/C(=C\c4ccc5c(c4)OCO5)C(=O)N23)cc1OC	100305049	XKCBZWPJVIJMKF-IQEFYTJZSA-N	582.631	3.747	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1	107601732	RITPZFKPUWEQSJ-IBGZPJMESA-N	531.656	3.906	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(C(C)C)cc3)S(=O)(=O)c3ccccc3)CC2)cc1	113634373	KWLYCXUXRQCGPY-UHFFFAOYSA-N	555.722	3.847	0	40	KHAB	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	169294811	RCINICONZNJXQF-JHBAAALLSA-N	853.918	3.736	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(Cl)c(Cl)cc1Cl	216296334	JIKYLYUFBYUMPR-UHFFFAOYSA-N	564.860	3.642	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1	222879983	PGKPBSDMFKMMDX-FQEVSTJZSA-N	544.073	3.750	0	40	KHAB	
O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl	223030920	YZUMPCQDQOPVTM-HHHXNRCGSA-N	536.072	3.807	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223038138	HXNWDRHTYXSEDI-QFIPXVFZSA-N	517.692	3.883	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223107527	CARPKWKCWJSUMU-MHZLTWQESA-N	521.683	3.791	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223422830	NXROBPLVPVTFJX-MHZLTWQESA-N	539.673	3.985	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	223644275	LKEVAJKMJUFTFL-OAQYLSRUSA-N	511.619	3.883	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224083534	KPDWXEQGXWSXJH-KRWDZBQOSA-N	527.609	3.982	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224316618	BAHJPXUKWCPAFC-QHCPKHFHSA-N	553.100	3.958	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224576143	FYBRZRLBIZQZBR-SANMLTNESA-N	583.707	3.851	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224721701	LEQNCBBAQQSGAQ-OAQYLSRUSA-N	524.083	3.694	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224843103	MQUHVTASPSTMSW-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225235870	JBLXXUHARJAKCV-OAQYLSRUSA-N	524.083	3.757	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1ccc(OCc2ccc(F)cc2)cc1	225346899	FPCNYLDLKRPRSD-UHFFFAOYSA-N	500.592	3.913	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225385226	MHBXAKIPDCUAPP-XMMPIXPASA-N	517.692	3.883	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1	253487527	LMIRZYCFBUFMOF-XDZXDJIYSA-N	522.513	3.739	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1	408681883	VATNATZMQGBFFH-UHFFFAOYSA-N	540.107	3.695	0	40	KHAB	
CCOc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1	408710999	IELDTURACVEPLS-UHFFFAOYSA-N	537.682	3.942	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1cccc(Cl)c1Cl	408983848	DNARLCSDWMNFPG-OAIBDCNXSA-N	547.416	3.569	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@@H]1c1ccc(C)cc1	409001965	RLGCZAWWEGKLHA-OCEWKHMESA-N	512.635	3.909	0	40	KHAB	
CCOc1c(I)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OC	409230802	GSWSLROCFILPLH-WQRHYEAKSA-N	549.365	3.792	0	40	KHAB	
COC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2C)c1	409359100	VUBWHPBMSGCQTD-UHFFFAOYSA-N	508.387	3.569	0	40	KHAB	
CN1CC(=O)N(C)[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CCC1=O	643569543	IRRCZJOJZIPSRV-PXJZQJOASA-N	616.734	3.719	0	40	KHAB	
COc1ccc(CCCNC(=O)[C@@H]2CCC(=O)NC3(CCCCC3)C(=O)N[C@H](C(C)C)COc3ccccc3C(=O)N2)cc1OC	643572146	QLRCAUSZKCBGDM-SVBPBHIXSA-N	636.790	3.684	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(=O)c4ccco4)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	687896	MHXHIHIOFQFPEF-QKSFETHESA-N	544.585	3.619	0	40	KHAB	
CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@H](O)c4ccccc4)CC(=O)N32)cc1OC	2122402	TVWGKFXOPKOATQ-QRQMUESOSA-N	525.605	3.994	0	40	KHAB	biogenic
O=C1C[C@H](N(O)[C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)C(=O)N1c1ccc(Cl)c(Cl)c1	2415169	CTINQXPIMFURQT-HOTGVXAUSA-N	517.152	3.955	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)c1	3258948	UCALHKABCXYBGS-UHFFFAOYSA-N	517.563	3.998	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1	6134557	PPDRIKWLVOOPHZ-NRFANRHFSA-N	513.595	3.522	0	40	KHAB	
Cc1cccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)c1	12710396	LGDCDXRGFUMSDO-WHGDAVGDSA-N	501.624	3.692	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N	12715641	LCFDWGZUXYXILS-HXUWFJFHSA-N	515.636	3.857	0	40	KHAB	
CC(C)[C@H](c1nnnn1Cc1ccco1)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	13498810	JCNCXCJQTRAHQT-AREMUKBSSA-N	527.585	3.722	0	40	KHAB	
Cc1cccc(C)c1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(C)C)N[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	20763390	MPQDZIAUPAVXAD-CYOUBLJMSA-N	504.590	3.993	0	40	KHAB	biogenic
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc4sc(C)nc4c3s2)cc1	27528280	UJFCPTVYJBOINN-UHFFFAOYSA-N	520.658	3.750	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4c(F)cc(F)cc4s3)cc2)CC1	38139106	FLQZKVUEYHORQA-UHFFFAOYSA-N	595.694	3.636	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)cc1C	59924372	FIKNLKCCKWXFBY-QHCPKHFHSA-N	550.058	3.923	0	40	KHAB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N5CCC[C@@H]5C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	70699278	ZRFNLVFXMGHTOG-NBCMENKFSA-N	581.754	3.903	0	40	KHAB	biogenic
Cc1nnc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)n2-c2ccccc2)s1	97957482	IPONQPMNUPYAAF-UHFFFAOYSA-N	530.035	3.507	0	40	KHAB	
COc1c(I)cc(I)cc1/C=c1/sc2nc3ccccc3n2c1=O	97968553	OEUDRJQZPBNOCN-VGOFMYFVSA-N	560.154	3.675	0	40	KHAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1OC	100274875	HSMRJHOBZPKXMW-JOCHJYFZSA-N	541.630	3.580	0	40	KHAB	
O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1cc(I)ccc1I	100301033	BEJGIDDSFPTJRA-UHFFFAOYSA-N	593.228	3.859	0	40	KHAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1sccc1C	100336038	ZUXVCNVXWWOHTG-LVXARBLLSA-N	533.654	3.875	0	40	KHAB	
Cc1ccc(NC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)cc1S(=O)(=O)Nc1cccc(Cl)c1	150408239	UPGJYNSMRKZMBK-MHZLTWQESA-N	649.191	3.863	0	40	KHAB	
Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N([C@@H](CC(C)C)C(=O)O)C(=O)[C@@H]23)cc1	169708725	RZEQDWUQVYCUPE-UNZHJGKSSA-N	512.653	3.717	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222891499	JOGYLWVICOVRLM-HXUWFJFHSA-N	517.667	3.779	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222891582	LFRAPGALVUPEDN-SANMLTNESA-N	525.671	3.801	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222963234	YQNDQRXJINGFOI-FQEVSTJZSA-N	557.644	3.592	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223298724	RKQGOIDRXCBEAG-LJQANCHMSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223708281	PVCRQDAPAVPWST-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223769849	FSJFVRWBNRFTNW-IBGZPJMESA-N	536.094	3.899	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223812450	LYVWHTKLTSJHSM-NRFANRHFSA-N	542.073	3.977	0	40	KHAB	
Cc1ccccc1CN(c1ccc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1)S(C)(=O)=O	223844635	BMOGDECKWTUSGV-IBGZPJMESA-N	500.642	3.856	0	40	KHAB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1)c1ccc(S(C)(=O)=O)cc1	223858910	VHEQKTONDZOKKA-HNNXBMFYSA-N	533.499	3.816	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224127314	ICPJNKUSUIZOTJ-MUUNZHRXSA-N	581.735	3.945	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224179637	FIFWIMGYZSYTPS-AREMUKBSSA-N	527.687	3.830	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224189726	RGLVRUYZVZVMQQ-XMMPIXPASA-N	532.682	3.613	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccc(Br)c2)cc1	224285591	FGFAIJDABWBOPV-UHFFFAOYSA-N	636.590	3.933	0	40	KHAB	
Cc1cccc(C)c1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224717839	NYEKIUYDCOREER-IBGZPJMESA-N	538.508	3.774	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1	225187935	HQYKIKVSPSEMHS-IBGZPJMESA-N	530.046	3.707	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225223645	IVCIEWBGEZIUFC-SJLPKXTDSA-N	512.047	3.886	0	40	KHAB	
COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NC(=O)COC)c2)c1C	225294144	KPTIMCXEXILJSS-UIOOFZCWSA-N	523.659	3.917	0	40	KHAB	
COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(OC)c2)c1C	225424026	RNFQFBHJLQVACV-ZEQRLZLVSA-N	529.688	3.704	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	225558901	OTEJKNSMDFSSKD-HHHXNRCGSA-N	521.683	3.764	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N[C@@H](C)c4ccccc4)cc3)c2)n1	226087316	GIDJAEBGGPMDFX-IBGZPJMESA-N	518.595	3.802	0	40	KHAB	
CCCC[C@H](C)C(=O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O	253388240	CYKDMNNWBMLNSF-CXIMHODCSA-N	587.751	3.863	0	40	KHAB	biogenic,in-vitro
CC(C)N1CCC(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)CC1	257209421	BQHLXQQZJCTFNC-HHHXNRCGSA-N	506.087	3.697	0	40	KHAB	
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@H]2CCCO2)cc1NS(C)(=O)=O	260851028	BSQPKJFZJUBOPG-QFWMQHCXSA-N	527.672	3.619	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260994524	DDWARWWRGCSSAE-LJQANCHMSA-N	521.655	3.713	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	261020151	VHKPMDMSCZHIMX-MUUNZHRXSA-N	591.730	3.923	0	40	KHAB	
Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1CCN(c2cccc(C)c2C)CC1	408592825	LZSLDWGWZVRBEB-UHFFFAOYSA-N	507.656	3.818	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4OC)CC3)c(C)c2)cc1	408674730	GPARXDZXQDHVKR-UHFFFAOYSA-N	539.654	3.931	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408905827	FHZWWJIFPPPAPB-VOSMRYOYSA-N	557.466	3.968	0	40	KHAB	
CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n21	409012451	IDZASHGKJSZXCT-RYOBIWAXSA-N	632.691	3.879	0	40	KHAB	
CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409050225	SPAXCYWDLLAQPF-FGGAIWKESA-N	604.466	3.810	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409156668	TZFNUBHNMMKYGZ-XOQPIGPISA-N	654.789	3.503	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@H]1c1ccccc1OC	409270237	GOZKPZFVCPQHIK-YSSBIZNGSA-N	548.646	3.650	0	40	KHAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccccc2Cl)ccc1OC(C)=O	409380840	PNQILHYYWLXHBG-UIOOFZCWSA-N	643.985	3.682	0	40	KHAB	
O=C(O[C@H](C(=O)NCc1ccccn1)[C@@H](OC(=O)c1ccccc1Cl)C(=O)O)c1ccccc1Cl	409381453	GZXMQWBHHNVOHF-VQTJNVASSA-N	517.321	3.540	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)ccc3OCC(=O)Nc3ccccc3F)C2=O)o1	409402144	VNYKPSMMIHRSBF-ODLFYWEKSA-N	527.892	3.969	0	40	KHAB	
CC(=O)N1CCC[C@@H](c2nc(C)cc(CCC(=O)NCCN3CCC4(CCCCCc5ccccc5OCCNC4=O)CC3)n2)C1	643561501	PLZNYBSHXQRCFX-SSEXGKCCSA-N	632.850	3.954	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CCCC2	1917125	SWSIWFWTBFAKCA-NRFANRHFSA-N	512.584	3.606	0	40	KHAB	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4ccc(C)cc4)c(=O)n32)ccc1OC(C)=O	2671654	FYRVORGUEJRXKY-ZFWDJNJRSA-N	534.634	3.677	0	40	KHAB	
O=C(N[C@H](CSCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1	4914474	SZPVITTWZIPPKT-DNQXCXABSA-N	508.596	3.733	0	40	KHAB	
COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	5461751	HUFIUXDMYKUUQX-BJKOFHAPSA-N	541.645	3.877	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2OC)c1	12483399	TVMWHCCRKNVRHT-RBISFHTESA-N	529.597	3.518	0	40	KHAB	
Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1S(=O)(=O)N1CCCCC1	12563278	FPIOFHFGMTXNOC-UHFFFAOYSA-N	505.662	3.597	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	13028848	AGEBUOFKNCIXKS-XMMPIXPASA-N	505.600	3.953	0	40	KHAB	
COC(=O)[C@@]1(Cc2ccccc2)N[C@H](c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21	13397053	KDZNBNNSMQHVIF-PVIBPIFHSA-N	504.970	3.953	0	40	KHAB	
O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	19930669	GUGDTUPHQMLNRD-UHFFFAOYSA-N	503.668	3.994	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccc(OC)cc1)Cc1ccco1	19972860	QKYLFDPXYKVGHR-AREMUKBSSA-N	514.586	3.863	0	40	KHAB	
COCCn1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1cccnc1	20083453	FKAPZHGGRDFXOP-MHZLTWQESA-N	509.614	3.965	0	40	KHAB	
CCC(=O)OC1=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(Br)cc2)c2ccccc21	22830169	UZLBWQGJDKGIST-SFHVURJKSA-N	506.356	3.791	0	40	KHAB	
Cc1nccn1-c1ccc(CNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1	44848929	DFIGLQDNLXQRDE-UHFFFAOYSA-N	500.930	3.935	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)ccc3OC)S(C)(=O)=O)cc2)cc1	59882875	FZLANLJKURZOLO-UHFFFAOYSA-N	554.046	3.563	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc(I)cc1	59930329	OPMCZEDVPVDNCW-UHFFFAOYSA-N	522.792	3.993	0	40	KHAB	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\NC(=O)c2ccccc2)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1	100842085	LEAUFOZCRZZJEZ-MYSISXQJSA-N	540.645	3.922	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)s2)cc1	100917764	OYENVVSRLZZFPB-MRXNPFEDSA-N	524.628	3.527	0	40	KHAB	
O=C(Cn1c(=O)n(Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c(=O)c2ccccc21)NC1CCCC1	101329809	FQFZPYOFJGBEOV-UHFFFAOYSA-N	559.066	3.896	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)cc1	101589656	ZQYUWZJPEHNUIP-BIYDSLDMSA-N	536.540	3.810	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl	103049364	VFFSGLLQGLAQCZ-UHFFFAOYSA-N	536.075	3.972	0	40	KHAB	
CCNC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1	103509373	KDJRFUBIPJIVSW-MRXNPFEDSA-N	594.187	3.575	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCC(=O)N1CCOCC1	106687548	SNGINSFFVCEHQQ-BKUYFWCQSA-N	502.976	3.823	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	198318753	LNZWUNJJVHQQDR-NDEPHWFRSA-N	719.661	3.952	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	222464976	VCUJLFFBCXRYNU-QFIPXVFZSA-N	523.655	3.671	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222509258	GUVYBSQLWAPPHS-XMMPIXPASA-N	532.037	3.631	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223019414	SRUMSOBIBCBECE-AREMUKBSSA-N	523.655	3.752	0	40	KHAB	
COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1OC	223108492	KFIFKCLXMOEUCJ-MUUNZHRXSA-N	580.125	3.988	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223254953	GOHKLKXTQKXCKS-IBGZPJMESA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223340865	OLAVASRPIIZYKW-VWLOTQADSA-N	558.100	3.891	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223570431	ZLVSEOYZIGAAKL-VWLOTQADSA-N	602.551	4.000	0	40	KHAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	224077116	RALKIIDTOIMBOA-HXUWFJFHSA-N	508.084	3.791	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1	224148551	SLGFVONZUOYZTK-SFHVURJKSA-N	538.508	3.710	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225025114	XZKGCZAXXLXFSF-DEOSSOPVSA-N	543.686	3.828	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225384852	KYDICTBIRKANTK-AREMUKBSSA-N	525.671	3.803	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225628029	IURFQJAENGZWEG-MRXNPFEDSA-N	540.469	3.860	0	40	KHAB	
O=C1NC[C@H]2O[C@H](CCOc3cc(-c4ccccc4)ccc3C(=O)N3CCN(C4CCCCC4)C[C@@H]13)CC[C@@H]2O	253407178	VRCRHESIPGDKBC-UTDCNRKPSA-N	547.696	3.620	0	40	KHAB	
Cc1ccccc1CN(C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C	261004446	SHTJQCHENGIKQE-OAQYLSRUSA-N	545.702	3.644	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261095964	VDOGYSVZOHWNEA-GIGWZHCTSA-N	580.751	3.863	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(OC)cc3)C(C)C)n2C)c1	408596759	VQKRTUKGOGEBRB-QFIPXVFZSA-N	525.631	3.858	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(OC)c(OC)c3)c(Cl)c2)cc1	408635391	AISDXTDEICUMDR-UHFFFAOYSA-N	535.018	3.904	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Br)cc3)c(=O)n2[C@H]1c1cccc(OC)c1	408875774	KTFWYTOYBXXSQW-FNGUVFISSA-N	528.428	3.591	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(N(C)C)o3)c2=O)=N1	409049058	YBBMVLZZWNCEOK-POEBIKTISA-N	530.046	3.900	0	40	KHAB	
CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1C	409151328	BEOYSPQHAHYNDC-UHFFFAOYSA-N	549.438	3.801	0	40	KHAB	
CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C	409348030	PWJVZQNNVKCVPF-VWLOTQADSA-N	564.712	3.937	0	40	KHAB	
Cc1cccc(Cn2c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1	1264413	SBYPIZBMYTZODW-UHFFFAOYSA-N	534.664	3.702	0	40	KHAB	
Cc1c(O[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3	2161083	PHVDLSUNZKMNJY-CMJOXMDJSA-N	504.539	3.747	0	40	KHAB	biogenic
CCCn1c(N)c(C(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)c(=O)[nH]c1=O	3443445	ZHWJSQNWVLVWLU-UHFFFAOYSA-N	514.970	3.544	0	40	KHAB	
CCN(CC)CCCNC(=S)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	6193252	CKQFOWUZVPGDOJ-UHFFFAOYSA-N	500.690	3.969	0	40	KHAB	
COc1cc2cc(CN(Cc3ccccc3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2cc1OC	6239443	OIBRNEHEBBZVBC-UHFFFAOYSA-N	522.608	3.941	0	40	KHAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1nc2ccccc2n1C	8687146	JXDNSOUMZHEDLG-QABMSTFYSA-N	565.678	3.734	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(C)cc4)cs3)cc2)CC1	9404802	KNQOHGIWLLKDLU-UHFFFAOYSA-N	514.629	3.834	0	40	KHAB	
Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCCC1)c1ccc(O)cc1	12474158	NZLQCZRUIUGBQR-QFIPXVFZSA-N	507.616	3.675	0	40	KHAB	
CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)CNC(=O)c3ccccc3OCC)cc2)cc1	12529175	HQBLPHAFJMOUPM-UHFFFAOYSA-N	519.554	3.648	0	40	KHAB	
CCOC(=O)C1=C(C)NC(=O)N(CC(=O)Nc2sc(C(C)=O)cc2C(=O)OCC)[C@@H]1c1ccccc1	12644662	VZFOCPOKYYOHAM-OAQYLSRUSA-N	513.572	3.670	0	40	KHAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@@H](CC)c3nnnn3C[C@@H]3CCCO3)cc2c1	13495342	HUVQOONNMICFMD-ZCYQVOJMSA-N	503.607	3.641	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1OC	13678776	MMMIZWHUDWIEMF-XMMPIXPASA-N	517.003	3.672	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	13735014	DTVRMMJSKIJTEQ-CDLOMYRSSA-N	508.965	3.880	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)c1ccc2c(c1)OCO2	14399757	CMBQFJUYOCLXNC-SFHVURJKSA-N	509.584	3.701	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)cc1	19941300	CYKZMKHRXDRFTB-YFMKOLDFSA-N	505.587	3.523	0	40	KHAB	
COC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2S(=O)(=O)N1CC(=O)Nc1ccccc1OC	32984944	FSHJFJIJJQNXAW-UHFFFAOYSA-N	512.971	3.924	0	40	KHAB	
CCCn1cc(S(=O)(=O)N(c2c(C)c(-c3ccc(OC)cc3)nn2C)S(=O)(=O)c2cn(CCC)nc2C)c(C)n1	59531225	JFWBMILFNWOCEJ-UHFFFAOYSA-N	589.744	3.818	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCc3ccc(OC)c(OC)c3)ccc2N2CCOCC2)cc1	95600114	LORQAMPUISCWOM-UHFFFAOYSA-N	555.653	3.921	0	40	KHAB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)CC1	95946485	QKOGFERGZWUZKB-UHFFFAOYSA-N	510.678	3.646	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccc(Br)cc1	100263988	VZJAJXKPMDFAJV-ZAFGODJCSA-N	561.841	3.943	0	40	KHAB	
COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C	102744644	WWHDJJDKTKLCPB-TWJOJJKGSA-N	542.523	3.838	0	40	KHAB	
O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	216332245	AFQJKQJUJXCWHU-UHFFFAOYSA-N	503.473	3.819	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222424380	XSPRQDCSIAGIDR-FQEVSTJZSA-N	527.618	3.501	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223162713	FAFYNYXJLIHVKA-QZTJIDSGSA-N	554.507	3.556	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223177043	WGQLECHBDCFDIZ-GOSISDBHSA-N	538.066	3.558	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1	223190044	ZTAVIHWIAKLPBX-QHCPKHFHSA-N	524.083	3.838	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	223460162	BFGLZLWNSMCZHP-NRFANRHFSA-N	517.692	3.918	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223736042	SZIMWXFBXJCVPU-GOSISDBHSA-N	583.492	3.533	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223859009	HQBXEPABSSDMAW-HNNXBMFYSA-N	528.458	3.515	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223992013	VDOGYSVZOHWNEA-FUFSCUOVSA-N	580.751	3.863	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224220889	ONOXSXGKGSHBKX-HSZRJFAPSA-N	509.619	3.763	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	224538740	IXOAHGSCRALHCF-NDEPHWFRSA-N	567.708	3.984	0	40	KHAB	
O=C(NCc1cccc(CN2CCCCC2)c1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1	224665405	ORTHWJPJMUNMOQ-HHHXNRCGSA-N	505.640	3.945	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224687527	PTDQDJHOXUKUIT-QFIPXVFZSA-N	529.703	3.944	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	224966633	FEFWRPROZBFBFY-SANMLTNESA-N	585.698	3.774	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225190182	JYZSATCEKLKPEE-VWLOTQADSA-N	517.692	3.883	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	225197475	JCWPQYJFUJPHRK-IBGZPJMESA-N	500.020	3.699	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225242888	HZVZAJLNPMPMGF-NRFANRHFSA-N	516.010	3.718	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225623359	KEGIUOZHUFOWFA-PGRDOPGGSA-N	554.109	3.845	0	40	KHAB	
CN(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]23)cc1	245228896	IKXRJUVYEZFYKB-JQXZKVICSA-N	541.695	3.621	0	40	KHAB	
Cc1ccc(C)c(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260716937	FCLVUIGCDAFIGB-OAQYLSRUSA-N	505.656	3.931	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260789914	MXSPPNNQYBWEEC-QGZVFWFLSA-N	554.507	3.556	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260822027	XCGKFXMHBOTDAY-AREMUKBSSA-N	545.702	3.726	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260953786	KEGIUOZHUFOWFA-GCJKJVERSA-N	554.109	3.845	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260968276	LZKIBYLPBQUJSK-BWKNWUBXSA-N	575.728	3.735	0	40	KHAB	
CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(C(=O)OCC(C)C)cc4)c3)C(=O)[C@@H]12	408678523	BQMWWGHIEJWHIJ-HCBGRYSISA-N	530.577	3.997	0	40	KHAB	
COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)cc1OC	408701128	RYFHURKVURHWCG-NRFANRHFSA-N	504.649	3.595	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408810291	JKQMBQARVUEHKB-YMSBRDKKSA-N	510.587	3.733	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408818850	ZBQCSAICHRCFMA-SFKHYTNKSA-N	633.723	3.650	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(C)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408835331	XGECYAGQJJTWJM-XSZPGNIMSA-N	506.624	3.903	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409041688	JDZXXJVTFXUQHO-CJIXEESDSA-N	645.130	3.810	0	40	KHAB	
COC(=O)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	409082118	RQYZQOKHDKBYPM-ASSGYOTOSA-N	539.613	3.669	0	40	KHAB	
CC1CCN(C(=O)Cn2cc(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)c3cc(Br)ccc32)CC1	409141378	HUAIXVWKPINELK-UUYOSTAYSA-N	589.512	3.557	0	40	KHAB	
O=C1N/C(=C/c2cc(I)cc(I)c2O)C(=O)N1Cc1ccccc1	409232689	OUUCCZGRHCGFBZ-VGOFMYFVSA-N	546.102	3.694	0	40	KHAB	
O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(C[C@H](O)COc2cccc(Br)c2)CC1	2651171	VFTGYPOQCSSYSZ-INIZCTEOSA-N	557.816	3.868	0	40	KHAB	
CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)=O)C3)cc1	4177796	FBNJQMNBQYVQMO-UHFFFAOYSA-N	534.704	3.595	0	40	KHAB	
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCCC[C@@H]4c4cccnc4)ccc3OCC)nc12	6079550	BTXDFGAOFBDPGY-JOCHJYFZSA-N	536.658	3.986	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccnc2)cc1	8591884	QVCPATCEVBAHQR-HSZRJFAPSA-N	502.527	3.633	0	40	KHAB	
COC(=O)c1cc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc(C(=O)OC)c1	10364572	SRSCUJYNTOBCFT-UHFFFAOYSA-N	510.568	3.787	0	40	KHAB	
CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1	12623490	VORCOQPCCPKDLB-UHFFFAOYSA-N	524.595	3.884	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	12702027	VBVPDYRRCARSBP-JOCHJYFZSA-N	509.607	3.714	0	40	KHAB	
CC[C@H](NC(=O)[C@H](CC)NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC1(CCCCC1)CC3)C(=O)O	13609594	JDCGOUFRTAIEDO-SFTDATJTSA-N	512.603	3.546	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	16692920	RAEYYALDGZVNAD-LWUPDDLQSA-N	522.623	3.604	0	40	KHAB	
Cc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2cc1C	22870223	GMWACFAWCDEPMB-MUUNZHRXSA-N	541.656	3.882	0	40	KHAB	
Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc12	71788386	KVLPXRKIIFWZLM-DPZBCOQUSA-N	615.772	3.734	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	97959569	FYKZBYNLLINCRG-RWTNITNYSA-N	617.518	3.985	0	40	KHAB	
CCc1cccc2c1NC(=O)[C@]21N[C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	101391487	UUTVXPBLASTPMZ-FOLYNEBTSA-N	548.599	3.669	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCCc3ccccc3)n2[C@@H](C)COC)c1	103141203	BGGUNVCGVWGSBE-FQEVSTJZSA-N	545.731	3.634	0	40	KHAB	
CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1	223157882	CCHRYCFUGGXYAD-RUZDIDTESA-N	569.680	3.868	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223467722	YDRIGVULAKGVCA-HHHXNRCGSA-N	539.673	3.985	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223662080	PCUNDRBOJPERHK-OAQYLSRUSA-N	571.671	3.900	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224299020	XMZOQVBRQSZBSI-HSZRJFAPSA-N	566.120	3.989	0	40	KHAB	
C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224380370	NYLPZTXDOOTVHR-KRWDZBQOSA-N	578.540	3.518	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	224540266	XNRCLWVKFFIEDC-DEOSSOPVSA-N	515.676	3.636	0	40	KHAB	
Cc1cc(C)cc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	224670380	VMUZCCMUPHHNHD-NRFANRHFSA-N	505.656	3.931	0	40	KHAB	
Cc1ccc(OCCNC(=O)CCCN(c2ccc(Br)cc2F)S(C)(=O)=O)c(C)c1	224894260	BQYVOIYUMLDYRU-UHFFFAOYSA-N	501.418	3.946	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225376060	LJJULJRZTUPZMX-LEWJYISDSA-N	533.691	3.582	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225435113	ILTKAKFRXFUQNM-VQTJNVASSA-N	508.084	3.789	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225706974	CVZCWGGMPRBWOO-NRFANRHFSA-N	513.582	3.803	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225728331	YQPKKEAGQFGQDZ-QFIPXVFZSA-N	524.083	3.755	0	40	KHAB	
O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226065228	PBGIXTBUDOJJSB-UHFFFAOYSA-N	594.130	3.813	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)C1	260731058	CCLJVNNLSGKREL-CUBQBAPOSA-N	577.703	3.557	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	260922099	GTQPYLYWKZLYAG-YADHBBJMSA-N	509.672	3.980	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	261013199	UTFKOMVUTVCZGH-UXHICEINSA-N	552.535	3.898	0	40	KHAB	
COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1C(=O)N1CCOCC1	408693416	STGCSYGUEKQZSV-UHFFFAOYSA-N	519.472	3.686	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1	408695608	RXBGNDKAUFQPSX-UHFFFAOYSA-N	537.679	3.571	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	408825413	AJGNZRHPXSSIPT-XJAMQDAASA-N	743.370	3.646	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408843212	RYUKIQBVUKSJCY-YOURIZNBSA-N	526.998	3.579	0	40	KHAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cccc1OC	408935458	FNCILEUROZBUGQ-QFDNUGPTSA-N	594.686	3.536	0	40	KHAB	
O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409026775	XWMMEXDAIQPLEV-UHFFFAOYSA-N	561.582	3.974	0	40	KHAB	
O=C(O)c1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)cc2Cl)c1	409136941	ZDNKMVHIUDOGBZ-UDWIEESQSA-N	516.959	3.512	0	40	KHAB	
Cc1c(NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	409175338	XJHCCDTUIOOZJN-UHFFFAOYSA-N	602.454	3.923	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)Nc2ccc(N([C@@H]3CS(=O)(=O)C[C@@H]3O)S(=O)(=O)c3cc(C)c(C)cc3C)cc2)cc1C	575421318	IXMLKGUJYTZJDA-FTJBHMTQSA-N	606.788	3.691	0	40	KHAB	
O=C(CN1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1)Nc1ccccc1C(F)(F)F	643554285	FPCFXBNLVNJQIN-VWLOTQADSA-N	505.537	3.637	0	40	KHAB	
O=C(CCN1CCN(c2ccccn2)CC1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1	643566637	VXKPUBFONIMSKO-UHFFFAOYSA-N	533.717	3.514	0	40	KHAB	
CCc1ccccc1NC(=O)CN1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3	1615130457	YPOANUGBFLOGJD-GGCFSWKVSA-N	572.750	3.869	0	40	KHAB	
O=C(NC1CCCCC1)[C@H](c1ccccn1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccccc2)n1	905835	LKVWCHKGGVLBOW-NDEPHWFRSA-N	553.623	3.683	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC(=O)N4CCCC[C@@H]4C)c4ccccc34)c(=O)n2[C@H]1c1cccs1	995450	VFVLHWZIYKWRLS-UHFSZBLOSA-N	574.728	3.825	0	40	KHAB	
COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)Cc2nnnn2Cc2ccc(F)cc2)cc1	1372890	VTYRPJMQOQOXOO-UHFFFAOYSA-N	514.561	3.922	0	40	KHAB	
CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1	3284172	AYSHBHFQYGSQRV-UHFFFAOYSA-N	541.449	3.856	0	40	KHAB	
COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2ccc(OC)cc2)cc1	8591687	HRRGLYUDVNXCDS-QHCPKHFHSA-N	505.502	3.987	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)CC1	9763331	UTMVTSXZBKRSCE-UHFFFAOYSA-N	500.020	3.893	0	40	KHAB	
CCOCCn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cccc(F)c21	11665714	GZCSXBXYDRCVJK-RABPHWAWSA-N	518.057	3.874	0	40	KHAB	
CN(C)[C@H](CNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)c1ccccc1	13003009	ZXSTYWQKRFNYIV-DENIHFKCSA-N	501.052	3.740	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)c(OC)c1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13024124	FHDUGLYNWMXXQB-FQRUVTKNSA-N	523.634	3.502	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)ccc1C	13137917	WKHDEEIODLTNQO-UHFFFAOYSA-N	507.678	3.698	0	40	KHAB	
COc1ccc(C(=O)O[C@@H]2CC(C)=C3C(=O)C=C(C)[C@@H]3[C@@H]3OC(=O)[C@@](C)(OC(=O)C=C(C)C)[C@H]32)cc1OC	15110040	REYNGRMDLJMCID-GTPXKOHUSA-N	524.566	3.904	0	40	KHAB	biogenic
CC[C@H](Oc1ccccc1F)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1	16736730	JOEUZZRVQKZPHE-FQEVSTJZSA-N	505.593	3.766	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1	19941574	NZSXBANYXXBRKF-WNCULLNHSA-N	513.646	3.530	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3)CC2)cc1Cl	22248168	JLRPEJKADCAOKJ-RUZDIDTESA-N	528.074	3.977	0	40	KHAB	
CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccccc1OC)Cc1cc2cc(OC)ccc2[nH]c1=O	33936998	JRDNSJVSNHFQIY-ILBGXUMGSA-N	518.618	3.864	0	40	KHAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3Cl)S(C)(=O)=O)cc2)c1	59858698	LWMMCPDSHUIRKV-UHFFFAOYSA-N	554.046	3.563	0	40	KHAB	
COC(=O)c1c(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2CCCN2CCOCC2)sc2c1CCC2	97948515	OBKSEORTJDWHNU-UHFFFAOYSA-N	576.766	3.865	0	40	KHAB	
O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	101091483	YAPHKTAXQNRXCF-KMGQHQDOSA-N	585.414	3.827	0	40	KHAB	
CCN(CC)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCCC(=O)O)C(=O)[C@H]45)[C@@H]32)cc1	101175071	SPXIXMYOIAPHLD-ZNYUTQCVSA-N	541.695	3.621	0	40	KHAB	
CCOC(=O)[C@H]1C(c2ccc(Cl)cc2Cl)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	101460228	DLDWYWNGRFUJDX-FPISHFTHSA-N	542.256	3.541	0	40	KHAB	
CCc1c(C)sc2nc(-c3ccc(C(=O)N4CCN(S(=O)(=O)c5cccc(C)c5)CC4)cc3)[nH]c(=O)c12	102854084	IIAROCMOIBSDSY-UHFFFAOYSA-N	536.679	3.978	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1	103046250	QAAAYZZXOYWCTA-UHFFFAOYSA-N	548.731	3.744	0	40	KHAB	
Cc1c(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c(=O)n(-c2ccccc2)n1C	113946367	JRMREGKLAZFYQL-HSZRJFAPSA-N	539.013	3.733	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222991808	LXNANWHPPZUICV-VWLOTQADSA-N	613.733	3.778	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	223072701	JIIIIDPRHUZICE-GOSISDBHSA-N	524.481	3.549	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223262992	YSJHSMZQULELFB-QFIPXVFZSA-N	508.084	3.991	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223472388	XXSIYSNVXAJSKQ-MHZLTWQESA-N	539.673	3.985	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	223522265	ZFPJIVRWICUMMC-HNNXBMFYSA-N	519.973	3.678	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223699666	PONBEBWWDDDCNM-HNNXBMFYSA-N	519.973	3.678	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223822242	YQJMPYBMBBDBIK-SFHVURJKSA-N	532.062	3.741	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223970885	ITMXIFRUKORFNE-IBGZPJMESA-N	538.508	3.793	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	224652333	XLBUZGLKYQNQQY-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1nc(N2CCOCC2)cc(N2CCOCC2)n1	225973769	BAQQGHBPJTZFQX-UHFFFAOYSA-N	517.099	3.602	0	40	KHAB	
S=C(Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCN(c3ccccc3)CC2)n1)NC1CC1	226003945	GFJIOFZCCYPCOA-UHFFFAOYSA-N	514.703	3.579	0	40	KHAB	
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(CC(=O)N2CCCC2)cc1	226008667	WVGAVEIPFSRXIF-UHFFFAOYSA-N	501.624	3.953	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)Cc2ccccc2)cc1C	226061322	WXVBMBPDSCOKJB-UHFFFAOYSA-N	559.710	3.782	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260710396	CLLQFKNSDPHUDK-HXUWFJFHSA-N	517.692	3.701	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	260996741	QWOKZYJSNMQLOH-UGKGYDQZSA-N	552.535	3.980	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)c1	408596683	UMNIZFYSWDFDHZ-VAWYXSNFSA-N	514.007	3.706	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)cc2)cc1	408680525	MZORYQQJLBRJRM-GOSISDBHSA-N	549.696	3.987	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(F)cc1	408703683	WUJBPATZJRWQDZ-UHFFFAOYSA-N	511.641	3.575	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccccc1	408755722	MOCAIBKEQWZJIJ-UXAZKMGBSA-N	524.598	3.861	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408975511	LIFBMSXDESRNJA-QKSFETHESA-N	522.623	3.604	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(I)cc1	409028287	LCKMTNNKGFRPFL-UHFFFAOYSA-N	563.417	3.626	0	40	KHAB	
COc1ccc(Cl)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c(=O)n21	409119405	SKAHWEWKDMUYGS-MRJHHRETSA-N	558.443	3.825	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409140583	JPKWUVDVNNZBSF-BHUPMCRJSA-N	595.677	3.690	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)ccc1OCC(=O)OC	409350728	YOMCWIAXYILURB-YBFXNURJSA-N	596.399	3.917	0	40	KHAB	
Cc1ccc(C(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)c(O)n1	585287418	WFOUONQOGCAEHF-NDEPHWFRSA-N	507.562	3.574	0	40	KHAB	
COc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)c3ccc(OC)cc3c2=O)cc1	2688484	PGSFCIPMCYXAMN-UHFFFAOYSA-N	500.507	3.660	0	40	KHAB	
O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc(I)cc1	3227961	FKUYOMBCINLIIE-UHFFFAOYSA-N	550.374	3.565	0	40	KHAB	
CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	6190846	KQHAZBKTABJSKB-NZQKXSOJSA-N	539.633	3.770	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)/C(=C\c1cccnc1)NC(=O)c1cccs1	8426102	GZZZEAXMTIYRCV-QGOAFFKASA-N	511.610	3.810	0	40	KHAB	
COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N(C(C)C)C(C)C)c3ccccc23)cc1OC	9519922	VRRICKCPWGAGNA-UHFFFAOYSA-N	515.632	3.716	0	40	KHAB	
COc1ccccc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccc(C)cc1	9600859	SYHDNNLIHRMPAI-UHFFFAOYSA-N	520.611	3.635	0	40	KHAB	
CCOC(=O)[C@@](NC(=O)Nc1sc2c(c1C(=O)OC)CCCC2)(OCC(F)(F)F)C(F)(F)F	12412215	DUJQTYVYAVDNSX-QGZVFWFLSA-N	506.421	3.936	0	40	KHAB	
Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1	12473252	XKPHIGGGQPIPFV-FFZYEISDSA-N	504.052	3.816	0	40	KHAB	
COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1sccc1C	12480472	HOGHCCRHOJYQDL-DFBJGRDBSA-N	519.627	3.880	0	40	KHAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2cccnc2)C(=O)CCC(=O)Nc2cc(C)on2)cc1	12492546	ZSGKBJUXJZEUCG-RUZDIDTESA-N	507.591	3.790	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	12713555	GDLSKLGARFLAFG-AREMUKBSSA-N	517.561	3.984	0	40	KHAB	
CN1C(=O)[C@H](C(c2ccc(-n3ccnc3)cc2)[C@@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21	13113286	CCZINXZSLHCHIN-CLJLJLNGSA-N	504.546	3.907	0	40	KHAB	
CC(C)c1ccc(NC(=O)Cn2c(-n3ncc(N4CCOCC4)c(Cl)c3=O)nc3ccccc32)cc1	16035388	ZWNRVRXWIWFGHA-UHFFFAOYSA-N	506.994	3.834	0	40	KHAB	
CCOc1ccc(-n2c(COc3ccc(Br)cc3)nnc2SCC(=O)NCCOC)cc1	16035426	MGMFMUZMNOGEEF-UHFFFAOYSA-N	521.437	3.862	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3F)S(C)(=O)=O)cc2)cc1C	20061013	IRGKLLPAQKROPV-UHFFFAOYSA-N	505.593	3.648	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc3c4cc(-c5ccc(OC)cc5)nn4ccn23)cc1	45971823	FSYPAYHQWHQBMJ-UHFFFAOYSA-N	502.556	3.960	0	40	KHAB	
COC(=O)c1cc(C(=O)OC)cc(-c2ccc([C@@H]3c4c(c5ccccc5oc4=O)O[C@@H]3C(=O)OC)o2)c1	79189169	KDFYCOYBROSTIM-OFNKIYASSA-N	504.447	3.692	0	40	KHAB	biogenic
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4OC)cc3)C2)cc1	100094498	JIIQHRWYXGTODR-IBGZPJMESA-N	589.692	3.553	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1C(F)(F)F	100294652	XNIMOGBGWWNINP-SYQRJICISA-N	581.613	3.992	0	40	KHAB	
COC(=O)C1=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1	102970362	KHURTBZQRVYCCU-VAZXNAHHSA-N	599.517	3.725	0	40	KHAB	
C[C@H](C(=O)OCC(=O)OCC(=O)OCCOC(=O)COC(=O)COC(=O)[C@H](C)c1ccc2cc(O)ccc2c1)c1ccc2cc(O)ccc2c1	164169750	BKMGXNIKGPGCPP-SZPZYZBQSA-N	690.654	3.571	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	222880976	HBXYCOOYXLERII-MHZLTWQESA-N	555.672	3.767	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223195790	FEIZANHLLWPPQR-JOCHJYFZSA-N	533.691	3.500	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	223217684	XNHWBPOUCDHMRI-XMMPIXPASA-N	541.645	3.891	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223419916	XLJGCZGIIASRSX-FQEVSTJZSA-N	512.047	3.967	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223687972	HTCDBPLHDVUEOM-XMMPIXPASA-N	545.702	3.646	0	40	KHAB	
COc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)c1	223864850	LFGORMMGCVZOAX-UHFFFAOYSA-N	569.680	3.870	0	40	KHAB	
Cc1ccc(C)c(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1	223998211	JMUOETFVCHJRMY-UHFFFAOYSA-N	514.575	3.604	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	224067844	VTRUXARBGNKSLM-QFIPXVFZSA-N	523.655	3.841	0	40	KHAB	
Cc1cc(C)cc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1	224070309	NPTPPGYCJMTGSZ-UHFFFAOYSA-N	514.575	3.604	0	40	KHAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	224565345	YGPACLQDUSJKHP-NRFANRHFSA-N	540.513	3.684	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224665116	XTSIDMACDKUMHH-OAQYLSRUSA-N	543.686	3.828	0	40	KHAB	
Cc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224726291	UBSAZLWWRQXFAG-NRFANRHFSA-N	525.671	3.786	0	40	KHAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224756739	NDOWEGCNPJBYMP-MHZLTWQESA-N	554.688	3.603	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225055063	YXGQHXRBMKMYAY-SANMLTNESA-N	528.719	3.864	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225343565	GQFICWLSWMRGKS-SANMLTNESA-N	587.739	3.879	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225383423	KQNZTDNVAWKMGX-DEOSSOPVSA-N	517.692	3.918	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1C	225663437	PWLFCGAUKNHMCL-FQEVSTJZSA-N	508.084	3.912	0	40	KHAB	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	248333469	KEOITPILCOILGM-PWLQCEJDSA-N	750.967	3.521	0	40	KHAB	biogenic
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC)c2ccc(F)cc2)cc1	260572340	OHRGGQAMVQCRMQ-OAQYLSRUSA-N	541.645	3.891	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1	260743105	NRFBJJLFLPBGHA-QDPGVEIFSA-N	563.676	3.597	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	260771665	WWKRKTYNFAQEGN-MRXNPFEDSA-N	530.474	3.710	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260804150	RBASOYVIZBMRRF-QGZVFWFLSA-N	512.047	3.886	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3cc(OC)ccc3OC)Oc3ccccc32)cc1	260813165	QBYIKCUJFABPFT-NSYGIPOTSA-N	512.584	3.546	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1OC	408627394	ZXLFLEOGODAAQK-UHFFFAOYSA-N	637.496	3.686	0	40	KHAB	
COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	409005234	SQZQOTDJYKPGKZ-UHFFFAOYSA-N	500.573	3.551	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409111623	DCTFWJJGUYSIOP-GOBJLOIFSA-N	633.318	3.654	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	409120841	VDRFPOMBTHXYIL-RKKARLDVSA-N	677.371	3.687	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)c2ccccc2)cc1OC	409176970	CSFAFUCSIGZMDQ-UHFFFAOYSA-N	523.611	3.774	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(Br)c1OCC(=O)OC	409197063	VDFVLBLDGDOAAL-JCMHNJIXSA-N	618.506	3.785	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)N1CCN(Cc2ccccc2)CC1	409367235	MIKQKZXTNLIITC-UHFFFAOYSA-N	506.068	3.674	0	40	KHAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)ccc1OCCCn1ccnc1C	585281200	GMRSZFNTXBZAJQ-SVBPBHIXSA-N	516.038	3.699	0	40	KHAB	
CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCCN3CCCC3=O)ccc21	643570527	DJQPMCLTXYPLKT-UHFFFAOYSA-N	505.663	3.753	0	40	KHAB	
CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCCCN3CCOCC3)ccc21	643571102	WWFZEFAFCOXLMR-UHFFFAOYSA-N	521.706	3.853	0	40	KHAB	
COc1ccc(CN2CC(=O)NCCCCCOc3ccc(CCC(=O)O)cc3C2)cc1Cn1ccnc1C	643571889	PCQAGKIHKIENQS-UHFFFAOYSA-N	534.657	3.947	0	40	KHAB	
COCC(=O)N1CCN(Cc2ccc(OCCN(C(C)C)C(C)C)cc2)C[C@@](O)(COc2ccc(C)cc2)C1	2037931632	MMZYZXMDDUEZPF-HKBQPEDESA-N	541.733	3.593	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)Nc3cccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3)CC2=O)cc1	2065169406	PIFXXNVURVQTRG-OAQYLSRUSA-N	516.573	3.788	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@H](C)C(=O)NC3CCCCC3)n2)cc1OC	886337	IRNQDHUQLKUMIU-GOSISDBHSA-N	541.052	3.877	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccc(OCC)cc1	2049596	GGRCHJMHKKFEJV-BDPRQDHOSA-N	500.576	3.927	0	40	KHAB	
CC1CCN(C(=O)C[C@@H]2c3nc(NC(=O)C4CCC4)sc3C[C@H]3[C@@]2(C)CC[C@@H](O)[C@@]3(C)CO)CC1	4222463	MSDUIRKQLSRMER-BWSFKYGTSA-N	503.709	3.946	0	40	KHAB	biogenic,in-vitro
CCOc1ccc([C@@H](C(=O)NC(C)(C)CC)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(OC)c2)cc1	6462252	WKKXMVJHKYOOFN-QFIPXVFZSA-N	539.658	3.924	0	40	KHAB	
CCOC(=O)CNC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1snc(C(=O)NC2CCCCC2)c1N	6546646	RXLHYZCDVLIPRU-AREMUKBSSA-N	595.697	3.990	0	40	KHAB	
COc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3ccccc32)cc1Cl	8593738	LEIYFJHNGLFPEG-UHFFFAOYSA-N	517.929	3.562	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)CC1	8810585	IGOFSCRHCLUESJ-UHFFFAOYSA-N	504.367	3.848	0	40	KHAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc(Cc2ccc3c(c2)OCO3)c1C	9390660	ANPLNUKPBPBOJV-UHFFFAOYSA-N	516.597	3.665	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@H](c3cccs3)N3CCOCC3)c2)cc1	12526203	IUUDMQLLYXRUBF-HSZRJFAPSA-N	515.657	3.669	0	40	KHAB	
COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1C	20105416	WCMGKUGUXBUZPB-UHFFFAOYSA-N	509.422	3.725	0	40	KHAB	
CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1	23054973	CQEAPBOGLJUISQ-UHFFFAOYSA-N	519.023	3.772	0	40	KHAB	
COCc1nn2c(nnc3c(=O)n(NC(=O)COc4ccc5ccccc5c4)ccc32)c1-c1ccccc1	40391271	AXUHJIJKXWDZJX-UHFFFAOYSA-N	506.522	3.555	0	40	KHAB	
COc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(O)c3cnn(-c4ccc(S(N)(=O)=O)cc4)c3n2)c1OC	97957496	ZOJXDIRFDLLPEJ-OAQYLSRUSA-N	651.752	3.717	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC3CCCC3)c3cccs3)n2)cc1OC	100276680	PCVVLHXLHBNRLA-NDEPHWFRSA-N	604.689	3.976	0	40	KHAB	
CCOc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)ccc1O	100336157	UEWOAQBBNTVGDF-UKPGIYTDSA-N	615.643	3.537	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(-n2cnnn2)c(C)c1	100367461	FLMZLDDUIKHEID-AREMUKBSSA-N	541.616	3.696	0	40	KHAB	
Cc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)c(Br)c1	101354050	XVTCLCUBBXBWJH-UHFFFAOYSA-N	553.413	3.678	0	40	KHAB	
CCc1cccc2c1NC(=O)[C@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@H]21	101390257	RHSPXIGVAZSTAE-XTQYNZLPSA-N	547.615	3.856	0	40	KHAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccc(OC)cc1OC	102252424	WVRLTNDMWARIRP-NSOVKSMOSA-N	556.663	3.817	0	40	KHAB	
COc1cc(/C=c2/s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1	102964728	JOUDKMSCWPUZLM-QDFDBNCESA-N	534.556	3.706	0	40	KHAB	
C[C@@H]1CN(Cn2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n([C@H](C)c3ccccc3)c2=S)C[C@@H](C)O1	108927558	YTVMVAKZOSDDHM-YPAWHYETSA-N	557.742	3.778	0	40	KHAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)CCCc4ccccc4)C3)cc2)n1	215961906	AGUHXNCBSXDYBL-QHCPKHFHSA-N	571.725	3.507	0	40	KHAB	
C[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222799302	KOWKZNHGBABBFU-SQJMNOBHSA-N	562.132	3.770	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223085207	IUZXCROUWMOQDK-VWLOTQADSA-N	613.733	3.778	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223218435	MEKRWUNJPKJFPA-RTBURBONSA-N	538.508	3.856	0	40	KHAB	
O=C(NCCO)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	223301100	HIZQBGIDEQTPRP-PMERELPUSA-N	591.661	3.884	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	223376544	DFTNFGBLLZGYOT-RUZDIDTESA-N	523.655	3.752	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223465321	QGQOCZVEDFUVDT-IBGZPJMESA-N	539.645	3.853	0	40	KHAB	
COc1ccc(OCCNC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223721785	FSTVVVIGTBUEKC-UHFFFAOYSA-N	565.044	3.765	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223848919	NDOYPMZMYLTJCU-AWEZNQCLSA-N	520.866	3.966	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223852061	SUBGYQGUIFKIGL-KRWDZBQOSA-N	514.475	3.930	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224038905	VPJREAWIWNFHNN-MUUNZHRXSA-N	581.735	3.945	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	224995967	IKJWEXWGVAUABC-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225317533	SBHAVCVVGAGAQA-RUZDIDTESA-N	573.712	3.836	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225329008	UTRGGBSHCQQVKL-SANMLTNESA-N	547.677	3.696	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225343805	ANAVUOAJVILLQJ-AREMUKBSSA-N	562.708	3.703	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	225374050	IAAKQAYWPJEYLU-RUZDIDTESA-N	525.671	3.948	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	225448259	GOLXHXVKLZSKRR-RUZDIDTESA-N	501.693	3.917	0	40	KHAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225484986	SEWUIUTWARTJOO-SANMLTNESA-N	565.667	3.917	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225544559	KDAWZKRHZFJPHT-MHZLTWQESA-N	551.709	3.936	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225626979	WBCASCNDYRCVNJ-VWLOTQADSA-N	544.073	3.501	0	40	KHAB	
COc1ccc2nc(O)c([C@H](c3nnnn3C[C@H]3CCCO3)N(Cc3cccs3)C[C@H]3CCCO3)cc2c1	253498881	DLMWVBYPDWQXJU-DNRQZRRGSA-N	536.658	3.947	0	40	KHAB	
CO[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]5[C@H]4CC[C@]4(C)[C@H](C6=CC(=O)OC6)CC[C@]54O)C3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1OC(C)=O	257347012	MNURJIIJOFZLRG-HVLLLXBMSA-N	907.016	3.788	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	261010343	UDSAESOTAHDHNX-CVDCTZTESA-N	508.084	3.991	0	40	KHAB	
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@H](n2cc(Br)c3c(N)ncnc32)[C@@H](O)[C@H]1O	306122912	IQCKJUKAQJINMK-SZBRSHHCSA-N	618.577	3.615	0	40	KHAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@@H]4C3=O)cc2)cc1	408691295	ZGBNIKGUQQSMQR-UOYQKJQJSA-N	516.550	3.751	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccc(SC)cc1	409019137	PNOGUCKSKSGORI-WSLJZXJOSA-N	546.674	3.511	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409090067	QFBNURAJRRTFNT-UQTDQPHJSA-N	501.608	3.858	0	40	KHAB	
CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409145093	MDQRETKZWKOBTJ-NPJIAGGLSA-N	520.614	3.611	0	40	KHAB	
COC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)c1	409379111	UIBWEODFDQTFPS-GOTSBHOMSA-N	519.506	3.564	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(OC)c3OCC(=O)Nc3ccc(F)cc3)C2=O)o1	409400963	WNHGINMXAYEYOU-GRSHGNNSSA-N	557.918	3.978	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC)c(=O)n2[C@@H]1c1ccccc1OC	3002359	VJDLXSFJVKGNHW-VLOXRPPESA-N	543.439	3.578	0	40	KHAB	
CCN(Cc1ccccc1)C(=O)COC(=O)c1cc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1C	3346636	KMDYMWATQRHZIU-UHFFFAOYSA-N	576.675	3.799	0	40	KHAB	
O=C(O)c1cc(Cc2ccc(I)c(C(=O)O)c2)ccc1I	4783379	BHIQUGJVLFJFJP-UHFFFAOYSA-N	508.049	3.883	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	6227670	GQFTXVMUDVHCTA-GVMLUORFSA-N	574.611	3.774	0	40	KHAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	8425904	KARUYJAXFJEJNA-WLGHQHAYSA-N	504.608	3.631	0	40	KHAB	
CCCCNC(=O)C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NCc3ccccc3Cl)N2C1=O	8594942	RVPADPWBPUKLFM-FQEVSTJZSA-N	512.035	3.655	0	40	KHAB	
Cn1c([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CCCCC2)nc2ccccc21	8642701	PTCUKKPJZZUJEL-KDYSTLNUSA-N	529.645	3.516	0	40	KHAB	
CCOc1ccc(OCCC(=O)OCC(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)cc1	15225220	PIYDPOYKYDQLJV-UHFFFAOYSA-N	516.591	3.670	0	40	KHAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(OC)c(OC)c2)cc1Cl	20006328	HSBYNZNNMLIXSC-HXUWFJFHSA-N	504.992	3.894	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(NC(C)=O)c1	20009935	ZYEJEUTYZQBJAR-NRFANRHFSA-N	501.992	3.835	0	40	KHAB	
CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1Cl	22940550	MVQHZEWEPDHNJF-UHFFFAOYSA-N	527.090	3.936	0	40	KHAB	
COc1ccc(/C=c2/sc3n(c2=O)[C@@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(=O)Nc2ccccc2C)cc1	28627798	BRGUNRFYOARZJX-UDWLIQJJSA-N	511.603	3.642	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	59853054	IYMGJOWGSMJQMI-HSZRJFAPSA-N	586.051	3.526	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2cccc(C)c2)cc1OC	100414346	MUABMCZHXWGGHA-AJTFRIOCSA-N	551.665	3.873	0	40	KHAB	
O=c1nc2n(c(O)c1[C@@H](c1ccc(OCc3ccccc3)cc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2	102875621	XVZJTLSCZQWQCJ-FQEVSTJZSA-N	562.673	3.962	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	222702774	YYYQSHLYIHXUKO-AWEZNQCLSA-N	520.866	3.885	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222734305	MNUTXAADEHPQOE-OAQYLSRUSA-N	572.511	3.863	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	222820480	IFOKTNDZRJNZDW-QFIPXVFZSA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	222820532	IFOKTNDZRJNZDW-JOCHJYFZSA-N	524.083	3.755	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223104650	CCOPGABHGPRFJO-IAGOWNOFSA-N	531.572	3.943	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O	223145800	FCQYBPZAYFTDOZ-SANMLTNESA-N	507.656	3.537	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223255789	GBIFWIMSZJLBDP-HSZRJFAPSA-N	545.702	3.644	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223277252	JOHFWAKRTQGXGL-NRFANRHFSA-N	514.475	3.948	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223519935	SPZAXGJQABRWGP-IBGZPJMESA-N	540.469	3.860	0	40	KHAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224150627	KLMAYAXIPDHKMM-KRWDZBQOSA-N	564.502	3.706	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224368240	VIGQCQNFKLYBLU-HXUWFJFHSA-N	517.545	3.554	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	224381281	LWMJEPCOQCBREW-HSZRJFAPSA-N	505.656	3.932	0	40	KHAB	
Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	224681691	GVJYTSSOCFBRCL-FQEVSTJZSA-N	503.640	3.685	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224715927	GHBZUUMIKCZDIQ-HSZRJFAPSA-N	524.083	3.694	0	40	KHAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1cccc(CN2CCOCC2)c1	224718733	MFALQBJFMQQONR-UHFFFAOYSA-N	514.047	3.684	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224725454	GBUTZYBJLCDLLI-JOCHJYFZSA-N	530.037	3.964	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224865351	PBXPEEMHIMSRHV-OAQYLSRUSA-N	571.671	3.982	0	40	KHAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225190403	WSLZHIXXZIJTFE-GOSISDBHSA-N	594.528	3.810	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225221983	SBJOHJZSAKTRPE-IBGZPJMESA-N	596.544	3.710	0	40	KHAB	
Cc1cc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)ccc1Br	225584442	UFOOUPMCZGRFAZ-KRWDZBQOSA-N	542.471	3.605	0	40	KHAB	
Cc1ccc(C)c(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225587432	FCLVUIGCDAFIGB-NRFANRHFSA-N	505.656	3.931	0	40	KHAB	
Cc1cccc(S(=O)(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)c1	257207471	BHXICUJUOLUKPV-VWLOTQADSA-N	507.052	3.747	0	40	KHAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260761236	SSZUWWLWESJZHB-JOCHJYFZSA-N	517.692	3.800	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccccc2)cc1	408627241	YRVCSZYNRWJHDM-JOCHJYFZSA-N	507.612	3.738	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Cc2ccccc2)cc1C	408711036	OVXIEAOLZIHJLZ-UHFFFAOYSA-N	565.692	3.658	0	40	KHAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)C1	408713502	DBKPRCAXWQYFTB-GOSISDBHSA-N	510.031	3.546	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccccc1	408756629	RRASUBSKHKWENP-UXAZKMGBSA-N	524.598	3.861	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1	408862955	JOGIMNDMZWICIE-MHZLTWQESA-N	537.663	3.734	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)O)c(OCC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408909982	VLFXPAUIIKXFCA-BLJGQIRFSA-N	722.554	3.672	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409103941	HTWIEWMGRLIZQH-JGTYQCAFSA-N	586.508	3.589	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc(Br)c1OCC(=O)OC	409193852	FZTSTIAUHYVHMS-PFSWGADMSA-N	530.393	3.778	0	40	KHAB	
Cc1ccc(NC(=O)COc2ccccc2/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1	409200629	IRRMALXZVKBTGA-HYARGMPZSA-N	502.502	3.683	0	40	KHAB	
COc1cc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCn1ccnc1C	585274044	UVERAIMPZCWMJR-SANMLTNESA-N	502.011	3.575	0	40	KHAB	
O=C1CN(Cc2ccccc2)Cc2cc(CCC(=O)N3CCC(CCO)CC3)ccc2OCCCCCN1	643575690	MDZMUKAFSPQZMW-UHFFFAOYSA-N	521.702	3.921	0	40	KHAB	
Cc1c(F)cccc1NC(=O)CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3	2037879434	WKRFNFMGSAWTFF-RFYMFKDESA-N	576.713	3.754	0	40	KHAB	
Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)c2cc(C)nc3c2c(C)nn3C)CC1	2037884010	NHEGQFZTUYYROR-UHFFFAOYSA-N	560.699	3.615	0	40	KHAB	
CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(OCC)ccc3[nH]c2=O)cc1	879385	DLVBEBJNIZQNMW-UHFFFAOYSA-N	510.660	3.857	0	40	KHAB	
COC(=O)c1ccc(N(C(=O)[C@H]2COc3ccccc3O2)[C@@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1	931391	YBPUCKPVQMLBON-KAYWLYCHSA-N	546.624	3.878	0	40	KHAB	
COc1ccc2cc(CN(Cc3ccccc3OC)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c2c1	1373253	JTODWKNQVRNHOL-UHFFFAOYSA-N	510.598	3.977	0	40	KHAB	
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)cc12	1381748	KAZOMUUSOCIVFZ-MHZLTWQESA-N	537.624	3.515	0	40	KHAB	
COc1ccc(NC(=O)[C@H](c2ccc3c(c2)OCO3)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc1	1418835	QDOIZNJVKRKTLW-LJAQVGFWSA-N	550.575	3.972	0	40	KHAB	
COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CN1C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C1=O)CC2	2639032	DBFBPECEJXSNTJ-ABYGYWHVSA-N	538.604	3.822	0	40	KHAB	
COc1ccc(CNC(=O)C[C@@H]2N=C3c4ccccc4N=C(SCC(=O)Nc4ccc(F)cc4)N3C2=O)cc1	2968442	GCTVIGSTOPRIQB-QHCPKHFHSA-N	545.596	3.871	0	40	KHAB	
COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)Nc4cccc(C)c4)cc23)c1C	4622565	GMQVJEIOPDFQTP-KRWDZBQOSA-N	565.604	3.797	0	40	KHAB	
COc1cc([C@@H]2c3cc4c(c(OC(=O)c5ccncc5)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	4777985	GEXXGRBHAHTXHD-FNVCAUGXSA-N	519.506	3.533	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)C)c2ccc(OC)c(O)c2)cc1	6074818	YXJSKZQRUKLKQB-SANMLTNESA-N	517.586	3.843	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N(Cc1ccc(OC)cc1)Cc1cccnc1	6244902	RQVDWLQTVHBNHX-MUUNZHRXSA-N	539.640	3.973	0	40	KHAB	
Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)cc1	6245102	SZZPVSSKKHGKNQ-DEOSSOPVSA-N	501.566	3.872	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1	6601735	UYUJYKFSXTWRRY-HSZRJFAPSA-N	549.678	3.985	0	40	KHAB	
COc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)[C@@H](C(=O)Nc2ccc(N(C)C)cc2)C(C)C)cc1	8695748	PDZGJBLAGOEURD-MUUNZHRXSA-N	542.636	3.983	0	40	KHAB	
O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1cccs1	12489228	DDWYESJSLRFCEX-RDGATRHJSA-N	509.603	3.682	0	40	KHAB	
C[C@H](Oc1ccc(F)cc1)C(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13009918	KKSPCGUEMCEIAY-IBGZPJMESA-N	506.578	3.997	0	40	KHAB	
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCC2)cc1)Nc1ccccc1	13497034	ZXUFMSGVKIKGEQ-UHFFFAOYSA-N	519.689	3.870	0	40	KHAB	
NC1=NC(=O)[C@H](CC(=O)N(Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2F)S1	13511844	IBSDFTKSNCPRNA-RBBKRZOGSA-N	510.616	3.620	0	40	KHAB	
CCOC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)sc2c1CCCC2	14020973	SIMGKTYKUNYRSB-MRXNPFEDSA-N	506.646	3.852	0	40	KHAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OC)=C(C)N=3)ccc1OC	16688820	MABXFNWLAOCHEG-GJFKPFFXSA-N	506.624	3.939	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(OC)c(OC)c3)c(Cl)c2)cc1	20023301	PHOKELLVXOBPAC-UHFFFAOYSA-N	520.991	3.862	0	40	KHAB	
COC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc(C(=O)OC)c1	22528967	WDBDPVGDPJUFAS-UHFFFAOYSA-N	502.932	3.966	0	40	KHAB	
CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O	33936984	HRVFKZRFGRXQNO-ILBGXUMGSA-N	506.582	3.995	0	40	KHAB	
CCOc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)ccc1O	38145904	BNVMVJPYOUTTPS-NGQVCNFZSA-N	571.634	3.808	0	40	KHAB	
CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O	57641166	XEQDGZNTDJUPIE-ZCYQVOJMSA-N	506.582	3.995	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)cc1OC	100276799	YQNMBOZUCSYWTD-YWEHKCAJSA-N	580.661	3.694	0	40	KHAB	
COc1ccc(CNC(=O)[C@H](c2ccc(C)o2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1	100324721	SRKMSPDCXAAOEJ-QHCPKHFHSA-N	533.610	3.747	0	40	KHAB	
Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2nc3ccccc3n2C)cc1	100336599	LVBJYIKVTYPZPT-BTYSJIOQSA-N	551.651	3.692	0	40	KHAB	
C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	102883878	OXIAMZUNZHYIHK-FQEVSTJZSA-N	577.688	3.677	0	40	KHAB	
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	150390919	CARVNRRYNSAOCY-UHFFFAOYSA-N	668.577	3.557	0	40	KHAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222407284	VJWOVQKCHWMBAY-XMMPIXPASA-N	545.702	3.644	0	40	KHAB	
COC(=O)c1cn(C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)c2ccccc12	222574984	JBCPQXMWZZXRDP-UHFFFAOYSA-N	508.552	3.981	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223760709	CHJQWYNJAABYIN-SANMLTNESA-N	559.635	3.516	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223859929	DDXYVKKHFUUDJE-OAHLLOKOSA-N	518.438	3.842	0	40	KHAB	
C[C@H](NC(=O)[C@@H](C)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	223880013	MKGHDTZBVGRZKI-QWHCGFSZSA-N	526.986	3.794	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223903009	YMKOGJHENNTMDB-INIZCTEOSA-N	544.899	3.812	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223928212	JXYNYNIBCMFOKT-IBGZPJMESA-N	596.544	3.710	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	224519294	HDQWGLVSOXMKIF-AREMUKBSSA-N	523.655	3.834	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	224578847	FUEFLVGRBWQMSV-HSZRJFAPSA-N	536.094	3.981	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225364557	AGSLKCJEKRLFIZ-DLBZAZTESA-N	528.046	3.586	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225414674	RSATYKJZQZEFCR-RTBURBONSA-N	539.645	3.852	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225505417	IJLNQGVXKAZUKO-XMMPIXPASA-N	558.498	3.601	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225513027	RAFSCTVRHSRHIA-QFIPXVFZSA-N	517.692	3.882	0	40	KHAB	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	255205397	DDHCJXBGKMDIFP-LLUWHUROSA-N	764.950	3.613	0	40	KHAB	
Cc1cc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)ccc1Br	260733614	KKULAQAHXASHCN-LJQANCHMSA-N	538.508	3.774	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c2ccccc2O1	260749557	WBMVVECHQKRKTL-LVXARBLLSA-N	598.519	3.960	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260794903	ODLGCPABRFCBFP-QGZVFWFLSA-N	543.608	3.812	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C)[C@H](Cc1ccccc1)C(=O)NC(C)C	260915818	ZBNSLRZOCJXUAF-MUUNZHRXSA-N	568.715	3.912	0	40	KHAB	
CCCCC/C=C/C/C=C/C=C/C=C/[C@@H](SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)[C@@H](O)CCCC(=O)O	299888603	PYSODLWHFWCFLV-FNBFIXCYSA-N	568.733	3.661	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccccc1C(F)(F)F	408690263	UQDJNGMKEZEQSC-YHURMRGJSA-N	514.500	3.830	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1C(=O)N1CCCC1	408693069	FJSDNLIMUCGLPM-UHFFFAOYSA-N	533.603	3.672	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	408702751	ODJBALJVMBUUGX-UHFFFAOYSA-N	505.662	3.597	0	40	KHAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C4\C(=O)Nc5ccc(Br)cc54)c(=O)n32)c(OC)c1	409110876	ZGQBSEPVMRDQBN-ULWNEYHBSA-N	631.508	3.976	0	40	KHAB	
O=C(O[C@H](C(=O)Nc1cccnc1)[C@@H](OC(=O)c1ccccc1Cl)C(=O)O)c1ccccc1Cl	409381463	MLABIDWVMLJTMP-RBUKOAKNSA-N	503.294	3.863	0	40	KHAB	
COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)O)o1	409386335	SJILXSZRGOCHBW-ZDLGFXPLSA-N	525.901	3.750	0	40	KHAB	
COC(=O)c1ccc(Cn2cc(/C=C3\NC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)c3ccccc32)o1	409394034	UQOLJUFPCRIHIM-XKZIYDEJSA-N	512.522	3.909	0	40	KHAB	
CC(=O)N1CCC[C@H](c2cncc(CCC(=O)NCCN3CCC4(CCCCCc5ccccc5OCCNC4=O)CC3)n2)C1	643561146	AEUXWWNDXKOFHC-LJAQVGFWSA-N	618.823	3.645	0	40	KHAB	
CC(=O)N1CCC[C@@H]1c1cc(CCC(=O)NCCN2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)nc(C)n1	643561494	OURNFPBIDJEXOT-WJOKGBTCSA-N	618.823	3.911	0	40	KHAB	
CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCCCn3cncn3)ccc21	643571137	ZIAKIVVCGUVLPA-UHFFFAOYSA-N	503.651	3.812	0	40	KHAB	
COc1ccc([C@@](OC[C@H]2O[C@H](n3ccc(=NC(=O)c4ccccc4)nc3O)[C@H](O)[C@@H]2O)(c2ccccc2)c2cccc(OC)c2)cc1	1569990119	BAQYNHIPXQFDKH-YLJVMGINSA-N	649.700	3.975	0	40	KHAB	
CNC(=O)CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CSCCCCC[C@H](NC(=O)[C@H]2CCC(=O)N2)C(=O)Nc2ccccc2)cc1)C(C)C	1772820537	AGOXFXPUYOHJQY-OTGBHNIOSA-N	880.126	3.591	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	2049645	UJSYMKCEAZQHFK-ZPVURNRZSA-N	586.666	3.970	0	40	KHAB	
O=C(CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O)Nc1ccc(O)cc1	2078546	ZVBCJZPPCFDOID-ZQFKLAOWSA-N	503.352	3.730	0	40	KHAB	
COc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(OC)cc3OC)c3ccc(OC)cc3c2=O)cc1	2688533	IEDXIXAENKCWPB-UHFFFAOYSA-N	502.523	3.906	0	40	KHAB	
COc1cc([C@H](Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)C(=O)NC[C@H]2CCCO2)cc(OC)c1OC	8685764	FBEFAGBQMWADJQ-GJZUVCINSA-N	561.701	3.581	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2nc(SC)ncc2Br)sc([C@@](C)(O)OCC)c1C	8915228	KYBDJCLCZGGQFC-SFHVURJKSA-N	504.428	3.961	0	40	KHAB	
COC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1	12599881	CHJPERKVLDCSLU-QHCPKHFHSA-N	505.571	3.577	0	40	KHAB	
Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1	12922869	WYSYZZLFYUJYHW-QFIPXVFZSA-N	521.643	3.518	0	40	KHAB	
Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	15959787	RBSVJJVZWFLJPK-HNFJUSDZSA-N	515.997	3.560	0	40	KHAB	biogenic
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3cccc(Br)c3)CC2)c1	20018081	WACBUDGHXVPJRH-OAHLLOKOSA-N	511.438	3.744	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c2cccc(C)c2)cc1	22316576	AUAOAOPBLQUZLW-HXUWFJFHSA-N	500.642	3.780	0	40	KHAB	
Cc1cc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)ccc1C(C)C	24764184	ZVCJIUPYYJVZDS-UHFFFAOYSA-N	501.649	3.757	0	40	KHAB	
CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)N4CCC(N5CCCCC5)CC4)ccc3nc2-1	26638182	KUDUHLYXWIVQRQ-WJOKGBTCSA-N	558.635	3.529	0	40	KHAB	in-vitro
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(OC)c(OC)c1	100335821	VVXAHJSNMOYJBA-DJUQAAIZSA-N	573.650	3.522	0	40	KHAB	
CC(C)[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(Cl)cc5)[C@H]34)[C@@H]2C1=O	100922454	FTAZALCRYXXPFA-CAZIITTCSA-N	519.044	3.672	0	40	KHAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1OC	101159546	ZPFHMQCJOKYYND-HFLBTKGNSA-N	538.556	3.873	0	40	KHAB	
O=C(NCCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1	150383913	UKZDILQBRQEGCV-XUIWWLCJSA-N	646.656	3.618	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	222453269	LTYSOKQMVASIGH-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222677243	IZQNKOCPYGTMEC-MRXNPFEDSA-N	530.474	3.712	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCCCOCC)cc1	222794941	SCVNVYRSWHGHAG-HXUWFJFHSA-N	538.110	3.531	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	222842871	OSCVYSMRJZYUTM-DEOSSOPVSA-N	517.692	3.882	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NCCc2ccccc2)cc1	222946547	YHZWSJKGBGSPHO-HSZRJFAPSA-N	551.709	3.702	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223099740	LMYLTWWGBWCDCN-VWLOTQADSA-N	528.074	3.882	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223220826	BLJQRHXQMNDTRB-QZTJIDSGSA-N	584.533	3.564	0	40	KHAB	
Cc1ccccc1-c1noc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)n1	223458271	ZTZVPOCQPZVGHX-UHFFFAOYSA-N	525.399	3.934	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223469725	JTGOTHWZUYJZKP-MHZLTWQESA-N	555.672	3.767	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223927093	BATQFGDIWKOCED-IBGZPJMESA-N	568.534	3.947	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223983676	WULDOPWKXNMNLO-DEOSSOPVSA-N	547.718	3.974	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224059739	TXINKKYYOHPONN-AREMUKBSSA-N	547.677	3.696	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224088401	KQPWBQYWZBAEAX-IBGZPJMESA-N	550.519	3.734	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224177941	RIIHUQPIVZDAIS-XMMPIXPASA-N	503.640	3.766	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224186717	SLUYLXNFJDWMPN-IBGZPJMESA-N	527.609	3.969	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224542412	WWVMGQWZUCPHOS-DEOSSOPVSA-N	505.656	3.952	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224579024	ORDQCJDFLXRNAT-DEOSSOPVSA-N	536.094	3.981	0	40	KHAB	
O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCc1cccc(CN2CCOCC2)c1	224709064	CXQHRSRMXFKLJO-UHFFFAOYSA-N	558.498	3.793	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	224990640	PJTTVPNZNOZFMJ-UHFFFAOYSA-N	555.653	3.773	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225656774	CQGMFESOKXUYFU-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
CC(C)(C)CCN1CCN2C(=O)c3ccc(-c4ccccc4)cc3OCC[C@@H]3CC[C@H](O)[C@@H](CNC(=O)[C@@H]2C1)O3	253402803	OTHNGFIFATUBQC-KEQINOFFSA-N	549.712	3.723	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(C/C=C/c4ccccc4)CC3)C2)cc1C	408593446	NRGZAYWWHDHFAZ-JEVDYFGZSA-N	511.688	3.652	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)cc1OC	408617918	HTJWUOMSJXTYFD-UHFFFAOYSA-N	546.045	3.734	0	40	KHAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O	408641737	MKYQIMXIKLSKPO-WFZQVPDDSA-N	506.942	3.619	0	40	KHAB	
O=C(COC(=O)CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1ccc(Cl)cc1	408689423	ZBZDUTYBUDUXFW-CVQXOBEKSA-N	500.938	3.714	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408988191	RCINOBAUNALCSB-ZPVURNRZSA-N	584.650	3.739	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408988789	RPIMELDZTNXVDV-PNZYDNNZSA-N	615.502	3.893	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)C)c2ccc(C)cc2)cc1OC	409023084	IDMYCCJTEVJIET-UHFFFAOYSA-N	525.627	3.984	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)cc(OC)c3OC)c2=O)=N1	409036627	RZJMSHHNLOSOMH-PRWBYUBPSA-N	543.439	3.578	0	40	KHAB	
CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccc(F)cc2)cc1	409409309	HFCPXKYEKMLJOG-UHFFFAOYSA-N	515.582	3.908	0	40	KHAB	
CNC(=O)C12CCCCN(C(=O)c3cn(C)c4ccccc34)CCOc3ccccc3C(=O)N(CC1)CC2	643574100	BWPXFVYSCQKOMH-UHFFFAOYSA-N	516.642	3.852	0	40	KHAB	
O=C1CN(Cc2ccccc2)Cc2cc(CCC(=O)N3CCC(CO)CC3)ccc2OCCCCCN1	643576331	WULPPNYJTLPCAV-UHFFFAOYSA-N	507.675	3.531	0	40	KHAB	
O=C(c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2)N1CCC[C@H](CO)C1	643579673	ACZCKHYGKFHNGK-SANMLTNESA-N	515.654	3.928	0	40	KHAB	
CCN1CCC[C@H]1CNC(=O)CN1CCCCCCOc2ccccc2N(CC(=O)NC[C@@H]2CCCN2CC)c2cncc(c2)C1=O	643584471	BDMUSLDEUBYXJU-KYJUHHDHSA-N	647.865	3.816	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OCC)c3O)c(=O)n2[C@H]1c1ccc(OC)cc1	687913	CTXGXADZYAMSRC-AFHVAHMMSA-N	573.465	3.674	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCN(c4ccccc4F)CC3)cc2c1	1382150	OXESTAGBTGZSBP-MUUNZHRXSA-N	539.615	3.817	0	40	KHAB	
COc1ccc(NC(=O)CCS(=O)(=O)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1	3655023	GAAURUADLZVSEH-UHFFFAOYSA-N	509.462	3.702	0	40	KHAB	
CN(C)c1ccc(-c2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@H]23)cc1	4147554	VDTKRGGWLZGCDP-QEGGNFSNSA-N	527.585	3.727	0	40	KHAB	biogenic,in-vitro
O=c1nc(C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]c2c1nnn2Cc1ccccc1Cl	6161804	VRQQKNHKAXYONY-UHFFFAOYSA-N	552.966	3.803	0	40	KHAB	
COc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccccc3OC)c(=O)c3ccccc32)cc1Cl	8593325	ZJTRXZZOAWODOQ-UHFFFAOYSA-N	565.026	3.569	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21	12479852	YFNOCLYEZVYMIA-WXVAWEFUSA-N	501.562	3.636	0	40	KHAB	
CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c1	12599510	UGHYNXZARXXQDX-NRFANRHFSA-N	515.975	3.718	0	40	KHAB	
Cc1ccc(-n2nnnc2SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(C)c1	12616212	XAWQREIWVQHNFK-UHFFFAOYSA-N	521.068	3.838	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)o1	12703812	YZYURWLEXNBFJG-ZJSXRUAMSA-N	527.025	3.703	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCCC1)c1cc(OC)ccc1OC	13028773	MXONGYHELKUMFY-MUUNZHRXSA-N	537.661	3.894	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCCC1)c1cccc(OC)c1OC	13028805	GKVKGCZWUFGHCS-HHHXNRCGSA-N	537.661	3.894	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2cccnc2)cc1OC	13030886	UHKMAHZMTUCZTC-HHHXNRCGSA-N	516.602	3.780	0	40	KHAB	
O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	59837696	UXQCNWQSYGCGDB-UHFFFAOYSA-N	612.557	3.522	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	100618654	ZFEPFRVKDRJZJU-WLJFKGHSSA-N	620.465	3.516	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC)c(=O)n2[C@@H]1c1ccccc1OC(C)C	100683746	QXDAZRRECYLCPU-QKSFETHESA-N	536.650	3.993	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4ccccc4n(CC(=O)N(C)C4CCCCC4)c3=O)cc2)cc1OC	101330143	YZVPYPHXABMJRC-UHFFFAOYSA-N	612.727	3.992	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)c1	103114018	VFZINZQNJVJDQZ-UHFFFAOYSA-N	539.610	3.774	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCc3nc4ccccc4n3C)c(=O)cc1[C@@H](NC(C)=O)CC2	108448761	MNQBYNSAIJDNJE-CYFREDJKSA-N	613.715	3.909	0	40	KHAB	biogenic
COc1ccc(CCNC(=O)CCn2c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3cc4c(cc3c2=O)OCO4)cc1OC	150445239	NMNNQVPKOJGCTO-UHFFFAOYSA-N	650.113	3.845	0	40	KHAB	
COc1c(N2CCN(C(=S)N[C@@H]3C[C@H]4CC[C@@H]3C4)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	217441147	MYZZWCWRCHQXRN-DXEZIKHYSA-N	528.650	3.756	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1	222466648	SDAJKTNCGUVHLI-QHCPKHFHSA-N	507.656	3.970	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223131726	CMFYPAMNPNPGNB-VQTJNVASSA-N	513.635	3.931	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223229901	BALWAMGJCMPZGA-ZWKOTPCHSA-N	566.518	3.750	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223254870	OROXWJOAFXZAKO-LJQANCHMSA-N	520.866	3.966	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224006409	IYOMZFHOZKWSGR-AJTFRIOCSA-N	577.703	3.785	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	224115227	ZFFZULBOLJBLIU-VWLOTQADSA-N	553.681	3.843	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224214875	ZPRQEDLMBXGSHF-DEOSSOPVSA-N	503.640	3.766	0	40	KHAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1cc(Cl)c(Cl)cc1Cl	224555439	TVIHZYMQXVJDKJ-UHFFFAOYSA-N	520.866	3.561	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224571669	LAVDSCFLGGAUCN-OAQYLSRUSA-N	530.474	3.712	0	40	KHAB	
Cc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	225158230	XLDMRRVFBZWEPS-FQEVSTJZSA-N	503.640	3.766	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225223867	XMTGPWDEMOWUIU-DLBZAZTESA-N	528.046	3.586	0	40	KHAB	
CN(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@H]54)[C@H]23)cc1	245228895	IKXRJUVYEZFYKB-FPDYHLPZSA-N	541.695	3.621	0	40	KHAB	
O=C(COc1ccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1)Nc1cccc(Br)c1	256055835	VYSPBHAWFGGPRJ-NDENLUEZSA-N	534.395	3.541	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	260876702	MQGIROZPYUUXII-HHHXNRCGSA-N	597.709	3.918	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	260939051	ILTKAKFRXFUQNM-UXHICEINSA-N	508.084	3.789	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	260987083	PDZYKCRLKNFRBG-MSOLQXFVSA-N	512.047	3.886	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1C	260988986	MUPQKNMAYFYZHI-HXUWFJFHSA-N	503.640	3.685	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1	408693900	AWNBVMRBCCHWAR-UHFFFAOYSA-N	528.096	3.551	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccccc1OCC	408738057	IKYFBDVLVGFZRD-PZHBDVNGSA-N	527.440	3.960	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)c1	409378033	LUEOGWXBVQHLQN-BJKOFHAPSA-N	533.533	3.954	0	40	KHAB	
CC1CCC(N2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(C5CCCC5)ccc4C(=O)N3)CC[C@@H]2O)CC1	514287701	ZREOUALBLDHTPJ-DRIQLEALSA-N	553.744	3.903	0	40	KHAB	
COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12	524729493	VTGPAWNMVLUPTI-GOEWEAILSA-N	516.642	3.541	0	40	KHAB	biogenic
COc1cc(CN2CCOC[C@@](O)(COc3cc(C)cc(C)c3C)C2)ccc1OCCn1cc(C)cn1	585281365	ISZXNBMOCOBGER-GDLZYMKVSA-N	509.647	3.847	0	40	KHAB	
O=C(Cn1cccn1)N1CCCCC2(COc3cccnc3)CCN(CC2)C(=O)c2ccccc2OCC1	643580805	TWZJIKKZKFXRPL-UHFFFAOYSA-N	517.630	3.671	0	40	KHAB	
CC(=O)Oc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)cc(OC(C)=O)c1OC(C)=O	1857793976	JESHIKJOXTWPHW-UHFFFAOYSA-N	568.560	3.718	0	40	KHAB	
CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(C)C)C(N)=O	6134924	HNBSJEKZWLTHIK-OYUWMTPXSA-N	582.742	3.858	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1	6601420	SESJMPABJUTSRJ-URXFXBBRSA-N	551.669	3.523	0	40	KHAB	
CCOc1ccc(-n2c(CNC(=O)c3cccc(F)c3)nnc2SCC(=O)Nc2nccs2)cc1	9404955	OSYCIDUBARSPEG-UHFFFAOYSA-N	512.592	3.922	0	40	KHAB	
O=C(COC(=O)c1cccnc1SCC(=O)NCCCc1ccccc1)NCCCc1ccccc1	12591104	NRSXTOXRRGBWFL-UHFFFAOYSA-N	505.640	3.829	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(=O)(=O)CC)cc3)cc2)cc1	14400054	MDMNYCMLXDVFDD-UHFFFAOYSA-N	517.629	3.924	0	40	KHAB	
O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccc(I)cc1	25390207	WWDHIVWWAMWHHF-UHFFFAOYSA-N	511.319	3.725	0	40	KHAB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC	38152203	UGNMAIRMCKRVNL-UHFFFAOYSA-N	528.565	3.551	0	40	KHAB	
CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3Cl)cc2)CC1	38152364	QOBPFFWGFCVDFS-UHFFFAOYSA-N	530.872	3.835	0	40	KHAB	
CCn1cc(C(=O)Nc2ccc(Cl)cc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338305	QCARKUQBXYBJMM-UHFFFAOYSA-N	502.040	3.936	0	40	KHAB	
Cc1cc(Cl)ccc1OCC(=O)NCCCN1CCN(CCCNC(=O)COc2ccc(Cl)cc2C)CC1	97948360	IRYQVDYUZOIWNE-UHFFFAOYSA-N	565.542	3.698	0	40	KHAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)c(Cl)c3)n2C)cc1	97994920	NOHTZAWHXSRCOS-UHFFFAOYSA-N	538.855	3.829	0	40	KHAB	
COC(Cn1c(SCC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)nnc1-c1cccc(S(=O)(=O)N(C)C)c1)OC	103103274	WQMFYWCZWMKUEF-YUXAGFNASA-N	568.762	3.910	0	40	KHAB	
CC(C)(C)c1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1	138594535	RZDPFJLXLBDSAC-HNNXBMFYSA-N	506.386	3.966	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(I)c3O)c(=O)n2[C@H]1c1cccs1	208453000	SPKQFQDCTWLSMJ-BXUGYJKXSA-N	631.311	3.933	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222522270	NTXOMRGVRCKXPT-GBXCKJPGSA-N	517.692	3.800	0	40	KHAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222734401	KHHYYMHFFSGDBA-SANMLTNESA-N	583.682	3.733	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC)c2ccccc2)cc1	222941601	MMXLKZGMTLNXIN-SANMLTNESA-N	523.655	3.834	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223218296	PIRLLTFAUGAGKR-RTBURBONSA-N	538.508	3.856	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223331779	AUPFCUIPRKCVDM-NRFANRHFSA-N	554.109	3.845	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223690029	SBOVFDGGVBDYRT-QFIPXVFZSA-N	508.084	3.871	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223718362	TXNWVALGFUKQPV-HSZRJFAPSA-N	517.692	3.883	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223914314	OSAMXULYKGOFSF-AWEZNQCLSA-N	520.866	3.821	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224081458	VVPCJKOMAHFNOX-MUUNZHRXSA-N	551.709	3.936	0	40	KHAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224916147	PRCBNDHKKRLMGL-XMMPIXPASA-N	554.068	3.649	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225106981	FNZBSWSQRJHDFL-RBUKOAKNSA-N	524.083	3.755	0	40	KHAB	
CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1	225389976	FYEXEPMXONHXFM-DNQXCXABSA-N	504.641	3.875	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1	225425837	SXICUYJIASXOOK-SFHVURJKSA-N	548.036	3.846	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	225462578	OFUIUTKYTQBZNI-INIZCTEOSA-N	500.448	3.701	0	40	KHAB	
COc1ccc(-c2nnc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(OC)cc4)c4ccccc4O3)s2)cc1	225631077	CVOHVLSGBZHJEJ-QFIPXVFZSA-N	538.607	3.817	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	260749022	BIUITRZMCAGHQL-HXUWFJFHSA-N	511.619	3.747	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260807355	REPWXQIMEYUQQT-GOSISDBHSA-N	537.629	3.606	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C	260870654	DSKISMQDYASLJB-HXUWFJFHSA-N	508.084	3.912	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C	260884223	PIFXQINANHBXBG-LJQANCHMSA-N	538.508	3.774	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	260913779	FXVLQEWTAJDLLK-DHLKQENFSA-N	501.693	3.997	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260939344	NJHMTIKHXJFUSX-LJQANCHMSA-N	552.535	3.967	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260959680	KXOFSSHKPWQMLP-URXFXBBRSA-N	545.702	3.644	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260978216	ASNTZCRHPRJMMV-GJZUVCINSA-N	565.692	3.736	0	40	KHAB	
CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)c(C)c2)cc2cc(Br)ccc21	408577572	PSKMGIYENCXJKH-UHFFFAOYSA-N	522.197	3.933	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)Nc1ccc(Cl)cc1	408651233	CSVGOLCJPCBKPR-FQEVSTJZSA-N	505.958	3.534	0	40	KHAB	
CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)CC1=O	408674462	ZOFMTVQTDLFDHF-DIYKYJGGSA-N	512.562	3.601	0	40	KHAB	
O=C(Nc1ccccc1C(=O)N1CCCC1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	408695531	VWQXNFSLVZCVIS-UHFFFAOYSA-N	508.015	3.896	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=C2\SC(=O)N(C)C2=O)cc1I	408816947	KILZNOXQULSMKV-WDZFZDKYSA-N	573.146	3.504	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409033203	NUTLADQVILPGJB-IZBTWGKQSA-N	664.518	3.913	0	40	KHAB	
COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(OC)c(OC)cc1Br	409058736	KUIGNLMHXHUKFF-MFOYZWKCSA-N	521.389	3.623	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC	409088434	LVSSONAUMOSMHY-WLGHQHAYSA-N	600.535	3.892	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409101721	XKLWSZSJKAHRMY-WWFXOLRUSA-N	719.598	3.667	0	40	KHAB	
CN(c1cccc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c1)S(C)(=O)=O	409115647	KHHSMWDYICCHLH-UHFFFAOYSA-N	522.048	3.954	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)ccc1OCC(=O)N1CCOCC1	409270116	FVWPOWPVNYTVGN-IWIPYMOSSA-N	553.637	3.615	0	40	KHAB	
COCCCNC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1	409334801	IUQOZCFXKXGHST-GOSISDBHSA-N	638.240	3.592	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(I)c3)c(=O)n2[C@H]1c1ccccc1Cl	2163960	DUMDWXZPCOKGOK-OLROSQPISA-N	580.831	3.762	0	40	KHAB	
COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3cc4c(cc32)OCCO4)cc1OC	2690720	QUWKRWGQEQPEOW-UHFFFAOYSA-N	514.534	3.968	0	40	KHAB	
CCNc1ccc(C(=O)OCC)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl	3217404	FZVLMGRBKXDTPZ-UHFFFAOYSA-N	530.430	3.875	0	40	KHAB	
CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1	3413968	AYSDBCSTWGMYKJ-DTQAZKPQSA-N	545.617	3.758	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N	6074862	LOGPTGJCJIXCNM-KRWDZBQOSA-N	506.053	3.838	0	40	KHAB	
COc1ccc(C)cc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC(C)(C)C)c1ccncc1	6195574	LTBFXTAQYBYOCW-DEOSSOPVSA-N	517.590	3.643	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	6227289	NCPLGNWYCKPVRD-RQLGBQGVSA-N	510.637	3.537	0	40	KHAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4nc5ccccc5s4)CC3)cc2c1	6409272	WSSHXRYFMXDSCC-CJFMBICVSA-N	542.669	3.523	0	40	KHAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCc1ccccc1)c1ccc(O)cc1	6860612	JOLXJEQNIQUPSZ-DEOSSOPVSA-N	529.622	3.797	0	40	KHAB	
CCOC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccncc2)c1	13031074	STHHECLOZKAHPM-HHHXNRCGSA-N	528.613	3.940	0	40	KHAB	
O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCN2CCOCC2)cc1)N1CCCCC1	27020447	CJBKQIUBFKPTHM-RQZHXJHFSA-N	512.701	3.956	0	40	KHAB	
O=C(NC1CCCCC1)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1	28875324	HSDIXYSRIPFKEK-QABMSTFYSA-N	620.732	3.705	0	40	KHAB	
CC(C)[C@H](c1nnnn1C[C@H]1CCCO1)N(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	33937339	AJQHLEMOKARVOC-YIXXDRMTSA-N	530.629	3.864	0	40	KHAB	
CSc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)C2=O)cc1	97980393	QCHWHZVTXOCPFB-JWGURIENSA-N	563.698	3.801	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SC4C(=O)CC(C)(C)CC4=O)o3)cc2)cc1	100372914	DZTWWXOUBPMAFN-UHFFFAOYSA-N	501.586	3.965	0	40	KHAB	
Cc1cc(Br)c(OC[C@@H](O)CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)c(Br)c1	100752002	KEIZTNGUQYYXTI-OAGGEKHMSA-N	512.242	3.541	0	40	KHAB	biogenic
CCc1nnc(N/C=C2\C(=O)N(c3cccc(S(=O)(=O)N(CC)CC)c3)C(=O)c3ccccc32)s1	103004363	NTNWEICPRHCICJ-HKWRFOASSA-N	511.629	3.771	0	40	KHAB	
CCOc1ccc(-n2c(SCC(=O)N(CC)[C@H]3CCS(=O)(=O)C3)nc3sc4c(c3c2=O)CCCC4)cc1	103082858	NFFLHCCIKKUQCD-SFHVURJKSA-N	561.751	3.852	0	40	KHAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)ccc1Cl	103113323	QDULPNCWFWJZTB-UHFFFAOYSA-N	586.132	3.649	0	40	KHAB	
COc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)CSc3nnnn3-c3cc(C)ccc3C)cc2)cc1	103131193	WHCYILFPVJBCLH-UHFFFAOYSA-N	546.609	3.814	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	222512022	WUEDYPBDOGVXBS-VWLOTQADSA-N	546.064	3.940	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222536215	PQVZFZMOPZLHII-WIOPSUGQSA-N	546.734	3.647	0	40	KHAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	222885505	JYCXRFWNSQRAJO-OAQYLSRUSA-N	511.619	3.535	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223064254	RVPSHKHYCBNPDL-LJQANCHMSA-N	524.083	3.757	0	40	KHAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223252626	UIUDGZXCCFMCGI-QFIPXVFZSA-N	509.619	3.761	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	223462832	YCTDQKCAMWKEMV-NRFANRHFSA-N	525.671	3.803	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	223519437	QEVZFIWMFGSNEZ-GRKNLSHJSA-N	593.746	3.991	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223906316	GKJTUXAPRICPEJ-IBGZPJMESA-N	538.508	3.775	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223970838	ITMXIFRUKORFNE-LJQANCHMSA-N	538.508	3.793	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224344087	PZNNDPZDOSAEOH-SANMLTNESA-N	585.698	3.775	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224427790	DNPXYUVDHYKYGG-OAQYLSRUSA-N	514.475	3.866	0	40	KHAB	
COc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)cc1OC	224512927	OSFWARSFNADVJH-XMMPIXPASA-N	517.003	3.938	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	224620023	CQPXVKFCLGKTAB-DEOSSOPVSA-N	501.693	3.836	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	224876499	JGPOLQUYXJBJEM-FQEVSTJZSA-N	505.656	3.878	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	224982441	KMHLLIGUXJBWKP-JOCHJYFZSA-N	583.707	3.851	0	40	KHAB	
COc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(C)cc2)cc1Cl	225243007	KUSWNGWRCWQYGI-LJQANCHMSA-N	517.003	3.809	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	225699453	TXRRHFOSQYQPTM-IBGZPJMESA-N	568.534	3.803	0	40	KHAB	
S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1nc(N2CCCCC2)cc(N2CCOCC2)n1	225997674	KBGXDRBCZXXLSU-UHFFFAOYSA-N	531.126	3.992	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4cc(C)ccc4OC)CC3)cc2)CC1	226081484	WMZJXXUPCPEHAM-UHFFFAOYSA-N	500.617	3.638	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260747379	AELJBMCYQNZAPT-LJQANCHMSA-N	536.094	3.899	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260752476	GPRJPKPCFIEBGK-HXUWFJFHSA-N	527.618	3.583	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260768048	VWXLTMBQCHYKER-OAQYLSRUSA-N	533.691	3.582	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	260871204	AXEJPTCLSSXDED-HKUYNNGSSA-N	524.083	3.755	0	40	KHAB	
CCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260921079	SRZORICQMDOVSH-JOCHJYFZSA-N	547.718	3.830	0	40	KHAB	
COc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)C1	408574093	CBXDKVWJVUIGCE-QFIPXVFZSA-N	501.583	3.999	0	40	KHAB	
O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1	408638146	BLNDEBRWHIQWRV-JFBZGBKQSA-N	502.954	3.856	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC)cc3Br)c(=O)n2[C@@H]1c1ccc(OC)cc1	408728365	KJRLSDGIHNUAJD-LYRGBEMXSA-N	587.492	3.977	0	40	KHAB	
COc1cc(OC)c(OC)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(SC)cc1)C(C(=O)OC(C)C)=C(C)N=2	408921197	MHINRBRCRTXFQE-ITIZVALFSA-N	554.690	3.935	0	40	KHAB	
CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(I)cc1	409062402	TYIWEYYTMUUYGW-UHFFFAOYSA-N	579.464	3.945	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)sc2c1CCCC2	409127201	QIDPCYINNMHPRL-UHFFFAOYSA-N	501.026	3.870	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(C)n4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	409160747	ITKLPLMFBFIRCY-JRXNCPAPSA-N	562.673	3.958	0	40	KHAB	
CCOC(=O)c1c(NC(=O)Cn2nc(CNC(=O)c3ccccc3C)n(C)c2=S)sc(C(C)=O)c1C	409166691	FUMFBVYSIXOTIH-UHFFFAOYSA-N	529.644	3.577	0	40	KHAB	
COC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	409384701	FHGRPBLZNFEPDH-LZYBPNLTSA-N	540.344	3.626	0	40	KHAB	
COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1I	409387830	RJWQMVBBDGDVJV-ZROIWOOFSA-N	612.227	3.953	0	40	KHAB	
CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nnc1-c1cc(Br)ccc1O	409411539	ITKKPYZLESJACO-UHFFFAOYSA-N	549.403	3.737	0	40	KHAB	
COc1cccc(CCc2nc(N3CCc4ccccc4CC3)ncc2C(=O)NS(=O)(=O)c2ccccc2)c1	585265188	BBDCZVVAJCZWJW-UHFFFAOYSA-N	542.661	3.994	0	40	KHAB	
CN(CCCN(C)c1ccc(CCCOc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1)C(=O)OC(C)(C)C	1772715273	MWOAYYNBPLSKCJ-DEOSSOPVSA-N	592.693	3.793	0	40	KHAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1)N1CCCCCC1	922816	VYDIVXZBCJYTAL-UHFFFAOYSA-N	531.622	3.781	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1	1341863	LEDGFAJKWVVLAN-RNWIMVQKSA-N	541.608	3.534	0	40	KHAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)cc2[nH]c1=O	1374228	CIXSJNGEANYMNF-DEOSSOPVSA-N	504.591	3.548	0	40	KHAB	
COc1cc(CN2C(=O)[C@@](NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)N=C2O)cc(OC)c1	2402804	MZFFAKVVSONIFE-IBGZPJMESA-N	505.371	3.667	0	40	KHAB	
COc1ccc(OC)c(C2OCC3(CCC4(COC(c5cc(OC)ccc5OC)OC4)C3=O)CO2)c1	3173311	FZVNOZQHTNSBBM-UHFFFAOYSA-N	500.544	3.848	0	40	KHAB	
CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4cccc(F)c4)c(=O)n2C3)cc1	4150105	GOFZFMDCMFCFPF-PKOBYXMFSA-N	524.574	3.642	0	40	KHAB	biogenic,in-vitro
CC(C)CCNC(=O)[C@H](c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6076967	ZRLRCXYUGGYAEC-DEOSSOPVSA-N	521.622	3.868	0	40	KHAB	
C[C@@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3)cc2C1=O	6166160	WCPAYHWYPQMVTK-HNNXBMFYSA-N	598.395	3.955	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1	9193761	ZBQOYXHYMLRYTO-SVEHJYQDSA-N	511.626	3.848	0	40	KHAB	
CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCn1ncc2c(=O)n(Cc3ccc(Cl)cc3)cnc21	9823504	BCNJUHJTLQPAIC-UHFFFAOYSA-N	500.386	3.922	0	40	KHAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(OC)c(C)c4)cs3)cc2)CC1	11852960	JSYDLIKHQSKZCX-UHFFFAOYSA-N	544.655	3.842	0	40	KHAB	
CC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)[nH]c(=O)c12	12857789	VZWUEXIGLFDSRS-RHSMWYFYSA-N	511.735	3.932	0	40	KHAB	
CCOc1ccccc1[C@H](C(=O)NC1CCCC1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13029944	XHJSKLOPMWEGIF-JIPXPUAJSA-N	505.619	3.638	0	40	KHAB	
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C2=O	13128340	GCKGQHHRBALTBL-WRHNGFHOSA-N	523.634	3.788	0	40	KHAB	
COc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4C(=O)O)CC3)n2)cc1	25063333	MAHAYVKBWNSNQL-UHFFFAOYSA-N	501.586	3.556	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(I)o3)c(=O)n2[C@@H]1c1cccs1	33354173	HEQDGMJRIZODGO-XETPBLJFSA-N	605.273	3.820	0	40	KHAB	
COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)c1OC	33859317	PRRPNKXHLHOAEN-WLJFKGHSSA-N	513.015	3.857	0	40	KHAB	
COc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2OC)[C@H]1c1ccc(O)cc1	36556603	HRSWADFWTNGBOC-OSSDZZHWSA-N	518.566	3.727	0	40	KHAB	
CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(OC)cc4)[nH]c(=O)c32)cc1	40399859	MCIOSIGTXKHOGT-IBGZPJMESA-N	505.531	3.544	0	40	KHAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	59838248	YYNFHFCLKJNRAD-AREMUKBSSA-N	620.591	3.830	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	60016079	BYQRALIPPFPQQT-UHFFFAOYSA-N	561.682	3.533	0	40	KHAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1	97980584	CVCLYYCVSORXCT-JLHYYAGUSA-N	562.069	3.814	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cc2c(cc1C(C)=O)OCO2	100355428	BCEXRSMMKCYZES-HHHXNRCGSA-N	542.596	3.837	0	40	KHAB	
O=C(NC[C@H]1CCCO1)C1CCC(Cn2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc3ccccc3c2=O)CC1	101311392	MLGUVMCJHXXTTJ-JYPDZDFGSA-N	603.789	3.939	0	40	KHAB	
CC(C)(C)OC(=O)CN(CC[C@@](C)(NC(=O)OCc1ccccc1)C(=O)O)CC[C@@](C)(NC(=O)OCc1ccccc1)C(=O)O	101781272	KRGXGKVOHWWKQE-ROJLCIKYSA-N	629.707	3.950	0	40	KHAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5F)sc4n3)CC2)cc1	101978722	OVTCAYGYSHKALE-UHFFFAOYSA-N	527.647	3.587	0	40	KHAB	
COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)cc1	102001388	TYBYZVMWOIUZKT-URORMMCBSA-N	522.565	3.675	0	40	KHAB	
O=C1c2ccccc2C(=O)N1CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccc(F)cc1	103135895	SPCJFMCVTRMTGI-UHFFFAOYSA-N	607.689	3.542	0	40	KHAB	
NCCCC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1	150400285	FLGBSYMREYCOMH-UCBPDFRQSA-N	813.013	3.590	0	40	KHAB	
CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(I)cc(I)c2O)C1=O	205777471	CXYRXVLXEMXEHW-NYYWCZLTSA-N	573.146	3.589	0	40	KHAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	215981179	JMOGVIZNBVHZHZ-UHFFFAOYSA-N	585.639	3.649	0	40	KHAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	222895760	DPHXEYOYQNHMDD-FQEVSTJZSA-N	514.047	3.741	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223020166	SILYWXAFIIJRLJ-VWLOTQADSA-N	553.681	3.761	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223076906	PPOKRESRLSRIFU-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)s1)c1ccc(Cl)cc1Cl	223146464	CUHRRAQFTDRVBB-CYBMUJFWSA-N	556.453	3.807	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	223743122	FGTOMXIUSANTHZ-HXUWFJFHSA-N	503.640	3.848	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224060031	XSWODUYJRWEAQI-SFHVURJKSA-N	613.518	3.542	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	224308845	SMBCQZRZPHQLDR-HXUWFJFHSA-N	513.635	3.789	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224392940	ZZNODHGXQLAJCW-DEOSSOPVSA-N	561.676	3.967	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224541468	TVWZSWWPRWVOIW-XMMPIXPASA-N	536.094	3.981	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	224605327	CYAXYSBGZSWENN-XMMPIXPASA-N	501.693	3.957	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225209208	NLLGPOQPRHDEBY-RUZDIDTESA-N	550.672	3.834	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225335144	AXLUKWRRFCWVTC-VWLOTQADSA-N	533.666	3.857	0	40	KHAB	
Cc1cc(N2C(=O)CS[C@]23C(=O)N(CN2CCN([N+](=O)[O-])[C@H](NCc4ccccc4)C2)c2ccccc23)ccc1Cl	230106831	UNYDDUCQXKYUGF-LITSAYRRSA-N	593.109	3.811	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)cc1	260751076	PMKNMJLKQCUPRL-HSZRJFAPSA-N	565.692	3.903	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)[C@H](C)C(=O)NCC(C)C)cc1	260899481	ODNXCROKWLRGKD-JOCHJYFZSA-N	613.708	3.990	0	40	KHAB	
CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260983056	OJXWPININAIVOU-PXDATVDWSA-N	501.693	3.780	0	40	KHAB	
COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2OC)cc1	408635906	JKVJTCGANBCDBB-UHFFFAOYSA-N	503.020	3.907	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408832042	PTCYOTCYFHYODE-MLJBDGAYSA-N	629.529	3.820	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	408840694	HTKFCGZANCCWKE-FGSNJIQSSA-N	540.597	3.642	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)c(OC)c(OC)c3)c2=O)=N1	409031017	GHCKOFZNYXLXGE-YMFQVDJJSA-N	543.439	3.578	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3Br)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409031106	GIRFYPSSIIWEQA-MTCPJELPSA-N	621.531	3.573	0	40	KHAB	
O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)NC[C@H]1CCCO1	409071094	OKYZHWZODKWDSQ-GOSISDBHSA-N	501.830	3.589	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC)c(=O)n2[C@@H]1c1ccccc1OC	409096452	KDMLVHBRUQRBEX-WLGHQHAYSA-N	570.509	3.883	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(I)c3)c(=O)n2[C@H]1c1ccccc1OC	409106684	SLPZGIMECDMYPY-NLZIUFDSSA-N	617.509	3.725	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C3/C(=O)N(C)c4ccccc43)c2=O)=N1	409117554	PFFMYLCJEVCJQI-BUANBSPESA-N	552.052	3.587	0	40	KHAB	
O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(I)cc1)c1ccccc1	409386912	ONBSSWRHHVUIAI-UXHICEINSA-N	559.312	3.766	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCC(=O)Nc4ccccc4)c(OC)c3)C2=O)o1	409399596	KDLGYKQTVILNKO-ODLFYWEKSA-N	539.928	3.839	0	40	KHAB	
CC(=O)N[C@@H]1[C@H](Sc2nc3ccccc3n2CCCOc2ccccc2Cl)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	504756682	WBAYQUFJSAUADP-FOECPVOOSA-N	648.134	3.907	0	40	KHAB	biogenic
COCC(=O)N1CCCCCCCN(C(=O)Cn2nc(C)nc2C)Cc2cc(-c3cccnc3)ccc21	643561742	GAUYDUBURPWTPA-UHFFFAOYSA-N	504.635	3.929	0	40	KHAB	
Cc1nc(C)n(CCC(=O)N2CCOc3ccc(-c4cccnc4)cc3Cc3cccc(c3)C(=O)N(C)CC2)n1	643567775	VVKAHLILRUXIAO-UHFFFAOYSA-N	538.652	3.931	0	40	KHAB	
Cn1c(=O)c2c(ncn2C[C@@H](COCc2ccc(Cl)cc2)OCc2ccc(Cl)cc2)n(C)c1=O	850392	LMIBEDULNDGKHW-FQEVSTJZSA-N	503.386	3.543	0	40	KHAB	
COc1ccc(NC(=O)[C@@H](c2ccc3c(c2)OCO3)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc1	1418834	QDOIZNJVKRKTLW-GDLZYMKVSA-N	550.575	3.972	0	40	KHAB	
CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)c1C	3363450	SYQYWYBCAQMYTN-INIZCTEOSA-N	524.595	3.988	0	40	KHAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)sc2c1CC[C@@H](C)C2	3420312	KLBMTOXSFDMQKG-GFCCVEGCSA-N	515.556	3.841	0	40	KHAB	
CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N	6074920	OQVGLGLREHMSGM-IBGZPJMESA-N	518.014	3.915	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(OC)cc4OC)[C@H]3C2=O)cc1	18158303	NYIWAIRPVICZMQ-DSITVLBTSA-N	502.523	3.932	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1	22246968	AUHBBJYXBMBARW-SPNSGGJLSA-N	533.694	3.751	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)CSc2ccc(Br)cc2C)NC(=O)N[C@@H]1c1ccco1	24044922	UODLLSYEEQSLSL-LJQANCHMSA-N	509.378	3.857	0	40	KHAB	
CSc1ccc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)cc1C(=O)N1CCOCC1	26117459	TUVPWPCKYCAHFX-UHFFFAOYSA-N	519.085	3.885	0	40	KHAB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1	32999529	UBIXQTZYSIKTBR-UHFFFAOYSA-N	522.627	3.879	0	40	KHAB	
O=C(c1cc(-c2ccc(F)c(F)c2)on1)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1	40987424	NMOCRXPCOOMXIV-LBPRGKRZSA-N	501.305	3.805	0	40	KHAB	
Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)NCCC(=O)Nc3ccc(C)cc3C)n2)cc1	46086229	WNXVHTAVRFPPOH-UHFFFAOYSA-N	501.008	3.788	0	40	KHAB	
C[C@H](NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1	59954821	WXDGIEUOEWKUAQ-KRWDZBQOSA-N	551.484	3.925	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=C(C)N=c3s/c(=C\c4cc(Br)ccc4OC(C)=O)c(=O)n32)cc1OCC	100306103	AIQOREMLUHMIJZ-PNZYDNNZSA-N	615.502	3.893	0	40	KHAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1OC	100323505	HJTMBENAMRJMPT-MUAVYFROSA-N	543.624	3.514	0	40	KHAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](C)n4nc(C(F)(F)F)c(Cl)c4C4CC4)[C@@H]3SC2)s1	100991044	KQALXJNXEZKZFR-DWPNVEHISA-N	609.077	3.685	0	40	KHAB	
C[C@H](c1nnc(SCC(=O)Nc2cccc(I)c2)n1C)N1C(=O)COc2ccccc21	101068843	CPEBAKBVALFBBK-CYBMUJFWSA-N	549.394	3.637	0	40	KHAB	
Cc1ccccc1CN(C)C(=O)COC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)cc1	102221302	SRQFDJUFCNHOIE-HSZRJFAPSA-N	536.654	3.623	0	40	KHAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc(F)cc1	113516070	SXVKSSZVRKBYFT-UHFFFAOYSA-N	541.026	3.531	0	40	KHAB	
O=S(=O)(c1ccc(OC[C@H](O)CN2CCN(Cc3ccccc3)CC2)cc1)c1ccc(OC[C@H](O)CN2CCN(Cc3ccccc3)CC2)cc1	150413253	WQLQQQVFFPPUOW-LQFQNGICSA-N	714.929	3.634	0	40	KHAB	
CCOC(=O)N1CCC(n2c(SCC(=O)Nc3ccc(OC)c(OC)c3)nc3ccsc3c2=O)CC1	206593103	ZJDXYOWEZACYOR-UHFFFAOYSA-N	532.644	3.999	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	222467359	YVJGQHDYDDANFG-FQEVSTJZSA-N	605.498	3.958	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1	222835527	QXHPOYUNAAEXOW-HSZRJFAPSA-N	537.682	3.979	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223062221	PTIOANCBMJOYBE-NHCUHLMSSA-N	537.126	3.902	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	223169709	RQLYKSDQHWICIO-QFIPXVFZSA-N	502.036	3.813	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223171579	RCRIQRPXNNWTBA-DLBZAZTESA-N	542.471	3.686	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223847745	VTZZNLSTYNEVIU-QGZVFWFLSA-N	514.475	3.930	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224000689	WQLMHANCAJPLTA-SANMLTNESA-N	537.682	3.628	0	40	KHAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224306342	GULCZUYMYVGVIP-NRFANRHFSA-N	512.047	3.969	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1	224311639	BEYVFFOJZXJULG-UHFFFAOYSA-N	604.578	3.515	0	40	KHAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1	224461232	FSLAYLDZJVZKMB-LJAQVGFWSA-N	616.161	3.944	0	40	KHAB	
Cc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224712235	DISOKHCONMWTNX-IBGZPJMESA-N	550.519	4.000	0	40	KHAB	
CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCS/C2=C/c2csc(Nc3ccc(OC)cc3)n2)C1	225249539	CZIPPZLOITUMRP-RBYWHNRPSA-N	508.691	3.831	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225565097	MYLFWXIWCDGCDM-NDEPHWFRSA-N	550.725	3.611	0	40	KHAB	
Cc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260824010	XNBLRVUJQWMNOV-HXUWFJFHSA-N	503.640	3.766	0	40	KHAB	
CN(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc2ccccc2c1	260833437	WPQLDIAQGONWOW-MUUNZHRXSA-N	543.645	3.613	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC)c2ccc(F)cc2)cc1	260855962	HJQDZVLGRCBLBA-LJQANCHMSA-N	545.608	3.722	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccc2c(c1)OCO2	408547389	JCTPDQNIRXLLKL-UHFFFAOYSA-N	553.618	3.774	0	40	KHAB	
COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c(C)c2)CC1=O	408650765	BPIUVWLTLSMIBI-WKCKUCPISA-N	512.562	3.520	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408834678	VSWWPPXAKWQBOH-BLJGQIRFSA-N	585.078	3.711	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	408855734	GXQXWVAUZGECCB-SJJVXOANSA-N	536.650	3.993	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408864666	YBUNDKIRKVNSSY-NLTKXKDSSA-N	594.693	3.525	0	40	KHAB	
CCOc1cc(Br)c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409031463	GVFZKKLDWSJKBN-VZIOXZNFSA-N	557.466	3.968	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC	409031888	BFCDMQYRXNVDMZ-BQKWAYIGSA-N	629.529	3.901	0	40	KHAB	
COc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1	409069279	CIXGFXOLQCFREI-UHFFFAOYSA-N	704.625	3.908	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	409086687	WIWLWSMZGAGVSZ-KEBLUXQBSA-N	583.666	3.824	0	40	KHAB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)c(I)c3)C2=O)cc1	409100116	SMQKYYRJIXMOCS-VCHYOVAHSA-N	582.372	3.828	0	40	KHAB	
CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	409127334	JBQWAHHHXXFXRP-UHFFFAOYSA-N	514.531	3.608	0	40	KHAB	
COCCNC(=O)Cn1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)c2cc(Br)ccc21	409136860	YQAITMIYOHTOHK-MTJSOVHGSA-N	527.444	3.771	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)ccc1OC(C)=O	409339867	MAHWXJNSCYBKLN-ZDLGFXPLSA-N	552.346	3.900	0	40	KHAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Cl)c1OCC(=O)OC	409399916	LZYRILOCGPDXAJ-QPEQYQDCSA-N	571.764	3.526	0	40	KHAB	
CN1CCN(Cc2ccccc2OCCN2CCCC2=O)CCOc2ccccc2Oc2ncccc2C1=O	643570049	ZYQLXTACLFGNRY-UHFFFAOYSA-N	530.625	3.842	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccccc2)cc1	1333376	VSROPDKOHPQTSY-UHFFFAOYSA-N	515.657	3.547	0	40	KHAB	
COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCCc4ccccc4)C(=O)N23)cc1	2968741	SITVWAKGYBPDQS-DEOSSOPVSA-N	541.633	3.775	0	40	KHAB	
O=C(CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc2c(c1)OCO2)Nc1ccc(F)cc1	2976241	JPPYZSSFSZECGM-UHFFFAOYSA-N	548.596	3.880	0	40	KHAB	
COc1cc(NC(=O)[C@@H](C)OC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc23)cc(OC)c1	3442833	DFHAZEOYGUAYFX-OAHLLOKOSA-N	569.567	3.669	0	40	KHAB	
COc1cccc(OC)c1C(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1	4123102	KWZYDYFHHIDGFT-UHFFFAOYSA-N	504.612	3.793	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2F)[C@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N	6445519	CUSNECJSYAICAH-DEOSSOPVSA-N	546.628	3.954	0	40	KHAB	
CC[C@@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)CNCCCn1ccnc1	12558555	XPIBPADBURGDKU-IBVKSMDESA-N	505.619	3.538	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(=O)OC)cc1	13023802	VIVMYLWTQJLFAG-VWLOTQADSA-N	514.586	3.692	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	13031920	SCTIYMHMTCWMRC-RUZDIDTESA-N	502.575	3.578	0	40	KHAB	
CN1C(=O)N(CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(=O)C12CCCCC2	13128690	DFGCDQMXVRMUAM-UHFFFAOYSA-N	510.585	3.795	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1	16012792	IRUSOTFJGQTYJZ-AVJFOWIRSA-N	507.468	3.579	0	40	KHAB	
Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)S(C)(=O)=O	19855987	SUVMNLNLXQDODV-UHFFFAOYSA-N	514.069	3.618	0	40	KHAB	
Cc1cc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2cc1C	20079841	UMXVFXDWLFZXQD-UFHPHHKVSA-N	527.673	3.839	0	40	KHAB	
Cc1ccc(CN(c2ccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)S(C)(=O)=O)cc1	22231810	XYLKSFNKMXUYEI-UHFFFAOYSA-N	511.619	3.828	0	40	KHAB	
O=C(Cn1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)c2ccccc21)N1CCOCC1	27571000	YTAGMNUMBAFJBD-NHDPSOOVSA-N	513.381	3.900	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2)c(C)c1	59838694	MAYZBWHTXVQBCI-XMMPIXPASA-N	547.743	3.504	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O	72329684	YBPXKKCZDDAFCH-UHFFFAOYSA-N	512.320	3.501	0	40	KHAB	
CC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C	97973125	WMPKEOZUDLUWJQ-UHFFFAOYSA-N	673.889	3.601	0	40	KHAB	
Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(Br)cc4)nn23)cc1	97990168	LFEOZEFWVOJRDG-UHFFFAOYSA-N	525.432	3.899	0	40	KHAB	
CCOC(=O)c1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	100076006	AHTZLWITPOMTDP-UHFFFAOYSA-N	558.609	3.732	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	103863183	MTFWQHWICZIJNX-XFVSTGHKSA-N	529.618	3.603	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223254189	PFOLIMRKOZOMQK-NRFANRHFSA-N	514.475	3.930	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223387277	HYCGASARYRBFTB-OAQYLSRUSA-N	552.093	3.599	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223601992	LQFLCIBJCCQDLK-QHCPKHFHSA-N	517.692	3.965	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224171163	HPWFUOGKCJMAOY-XMMPIXPASA-N	545.702	3.644	0	40	KHAB	
COc1ccccc1OCCNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	224203664	OGLSPSFCVFFTCJ-INIZCTEOSA-N	501.432	3.739	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224227290	IANLKGNYKCIINW-DEOSSOPVSA-N	543.686	3.746	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224421392	DARUHEXXYARCNM-OAQYLSRUSA-N	529.490	3.550	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2cccc(C)c2C)cc1	224552796	IBCFMOQAAZFPND-UHFFFAOYSA-N	521.683	3.956	0	40	KHAB	
Cc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1	224855610	VDZXDJKGXVQGLD-MHZLTWQESA-N	559.688	3.838	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	224982762	SKJVNWYYGWGUMG-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	225013320	XSKSVQKSCMZXES-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225025536	FBBAYWZIHVOZPQ-NRFANRHFSA-N	601.697	3.990	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225341349	HJBQIGHGLFSBON-AREMUKBSSA-N	544.718	3.564	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225757541	ARJDRDDQHMEHHY-WZONZLPQSA-N	568.534	3.946	0	40	KHAB	
COc1ccc([C@@H](CC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)NS(C)(=O)=O)cc1	225953414	RAAKPCJSGWKDGT-HSZRJFAPSA-N	564.085	3.719	0	40	KHAB	
O=C1[C@@H]2[C@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1CCc1ccccc1	247809129	DFCLTJVALHSZOT-DSUXNMMWSA-N	536.415	3.690	0	40	KHAB	
CN1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CCCN(C(=O)Cc3ccccc3Br)C2)CC1	257261180	LGBPOTKNSVHWPB-HHHXNRCGSA-N	546.481	3.983	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cc4noc(C(C)C)n4)cc3)C2)cc1OC	260720969	VISZZWJVMVDDKU-IBGZPJMESA-N	528.631	3.840	0	40	KHAB	
COc1ccc(N([C@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1OC	260767593	NVSNULHEGYRDCW-CQSZACIVSA-N	508.647	3.641	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	261017118	HTTBARBKXCTRHV-MOPGFXCFSA-N	568.534	3.864	0	40	KHAB	
COc1ccc(OC)c(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)c1	408594265	OFZJVZTZRBLQNI-NRFANRHFSA-N	519.417	3.995	0	40	KHAB	
Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)NC4CCCC4)cc3Cl)CC2)c1C	408597786	YEIPJMQBVLSVTN-UHFFFAOYSA-N	506.068	3.905	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(Cl)c2)cc1	408636679	SQMCRRSUIDVKOP-UHFFFAOYSA-N	588.082	3.991	0	40	KHAB	
CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1	408655412	HBNQNLAPIZXLBO-BITLHWQFSA-N	500.551	3.664	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(C)cc4)CC3)cc2)cc1	408693160	COYUBDFUQJPKFQ-UHFFFAOYSA-N	557.694	3.985	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(O)c(Cl)c4)c(=O)n32)cc1OCC	408936616	PIHZCMYQFMTMDJ-PKZJLGKPSA-N	549.432	3.828	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409033683	ORTFLURLQBGAHW-ZKEKZPBLSA-N	624.712	3.545	0	40	KHAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409034868	IGXISABEALHZLJ-YJWYJIRDSA-N	808.644	3.694	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4cccnc4)c3C)c(=O)n2[C@H]1c1ccccc1OC	409097046	LKPYNZYYASLHJI-RGFRMHDHSA-N	555.704	3.915	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)ccc1OCC(=O)N1CCOCC1	409276224	YYLQPNSFCRPAGQ-QRVIBDJDSA-N	590.054	3.660	0	40	KHAB	
COc1cc([C@@H]2CC(=O)N=C3N=CNN32)cc(I)c1OCc1c(F)cccc1Cl	409381060	RHOZTEKLKMIIPB-HNNXBMFYSA-N	528.709	3.847	0	40	KHAB	
Cc1nc(CCC(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)cc([C@H]2CCCN(S(C)(=O)=O)C2)n1	643560493	UEIKXLKXUIQOKI-MHZLTWQESA-N	625.836	3.777	0	40	KHAB	
COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1CCC[C@H]1OCC=CC(F)(F)c1nc3ccccc3nc1O2	1776011303	ZWRUMSDTKQINDH-WNESUSJTSA-N	602.635	3.891	0	40	KHAB	
CC(C)CNc1ccnc(NCc2csc(-c3ccc(C(=O)NCCOCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc4ccccc4)cc3)n2)n1	1776028926	DPADMHBFWQPZCN-PIFNACGGSA-N	848.084	3.638	0	40	KHAB	
O=C1N[C@H]2CCN(C(=O)c3c(F)cccc3F)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037884858	BQRASBVNAUEIAY-ZSQFBXSQSA-N	551.634	3.786	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(S(=O)(=O)Cc3ccccc3)c(=O)cc1[C@H](NC(C)=O)CC2	1568897	KSNDMXLJXRUZJT-JOCHJYFZSA-N	523.607	3.837	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	2185392	LRXHVPZVNRCHNZ-STEKTNRRSA-N	578.687	3.872	0	40	KHAB	
COc1ccc(C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)cc1S(=O)(=O)N(C)Cc1ccccc1	3222817	YGIGOQHMIRFYHY-UHFFFAOYSA-N	510.568	3.514	0	40	KHAB	
Cc1nc(NC(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c(Cl)cc1Cl	3337049	MWBZKJPQXVXCFE-UHFFFAOYSA-N	508.383	3.971	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6076927	ZRLRCXYUGGYAEC-XMMPIXPASA-N	521.622	3.868	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(O)cc3)n2)o1	6281227	UMWJVYNNTZLVOW-CUBQBAPOSA-N	567.606	3.565	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2	6297306	CHBCEJVBYOQIRC-UHFFFAOYSA-N	587.676	3.694	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1	6601329	XNMCQVNZBZUBMS-QFIPXVFZSA-N	525.631	3.649	0	40	KHAB	
Cc1nccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C(=O)Nc4ccc(S(=O)(=O)Nc5ccnc(C)n5)cc4)c3)cc2)n1	8398012	MOINVCABXWUPEZ-UHFFFAOYSA-N	658.722	3.990	0	40	KHAB	
CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)c2C(=O)OC)C1	11726318	WEIBJZVRTTUXRM-UHFFFAOYSA-N	519.689	3.976	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC(C)(C)CC)c1cccc(OC)c1OC	13024018	QKFGRVKBPBFIKA-RUZDIDTESA-N	525.650	3.750	0	40	KHAB	
CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O	67910954	GQCJWFPDXATUKS-JOJPDIMWSA-N	747.876	3.771	0	40	KHAB	biogenic,in-man
CCN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(OC)cc1)CC2)[C@@H]1CCS(=O)(=O)C1	97979579	YXBQCMLWMKVLSM-ICFXLVBESA-N	534.634	3.923	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2cc(Cl)ccc2OC)cc1OC	100074878	NIPMHEYINDWZHJ-UHFFFAOYSA-N	554.109	3.943	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc(F)cc1	100208365	DPORHRQEWRMFEX-XPCGLTFESA-N	532.549	3.896	0	40	KHAB	
CCc1cccc2c1NC(=O)[C@]21N[C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@H]21	101390266	RHSPXIGVAZSTAE-WEBZSHJMSA-N	547.615	3.856	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cccc(Cl)c3C)S(=O)(=O)c3ccccc3)CC2)cc1	113632609	AIUJNIKIVWFQNC-UHFFFAOYSA-N	562.113	3.685	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	222461875	ZRJLRZNDJBVQIG-VWLOTQADSA-N	544.073	3.501	0	40	KHAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3c4ccc(F)cc4CC[C@@H]3C)cc2c1	222466286	RINJTUOWZKOHEE-XUMWYHAOSA-N	504.566	3.772	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222660990	XTBOHMGZZVQJDU-CQSZACIVSA-N	565.317	3.994	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C	222687464	JAGKQGUYNBESAG-SFHVURJKSA-N	538.508	3.856	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222870138	OISIBYVSGCYFJK-NRFANRHFSA-N	554.507	3.556	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	222943215	RMQQHSLVKYLEEH-HXUWFJFHSA-N	557.644	3.592	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	223545703	BUTYDKVFNLRWPV-NRFANRHFSA-N	505.656	3.748	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223647550	HNDKRJWHTSZRBP-JOCHJYFZSA-N	554.109	3.845	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223656742	OQISZYIOQTWAID-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
O=C(NCc1ccccc1CN1CCCC1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	224785745	CQYKLDQZAFONBE-UHFFFAOYSA-N	508.059	3.933	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	225426906	OVUGLZSIUVLRSM-FQEVSTJZSA-N	527.618	3.501	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	225625884	UOHNZSHVSUKRRI-RUZDIDTESA-N	528.074	3.801	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225638086	RGTSUJPGBUYUCE-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12	247944490	QQHXORBSITXSRH-NGSHPTGOSA-N	513.937	3.873	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2	260790213	LSOHWAXRGPVNFE-JOCHJYFZSA-N	557.713	3.523	0	40	KHAB	
CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260863450	CAQOLDYTPYPDLH-RUZDIDTESA-N	501.693	3.637	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260865723	COXAFWNSUFWQTH-LJQANCHMSA-N	524.083	3.613	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)N(C)C)c1	260938915	RHPYOCWOBKUKES-JOCHJYFZSA-N	546.709	3.922	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	260981954	OEHFBYMPSJWEEC-VXKWHMMOSA-N	517.692	3.882	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2)cc2cc(Br)ccc21	408578097	SYGYFBGBELPBIX-KRWDZBQOSA-N	564.234	3.784	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)S(=O)(=O)c1ccc(C)cc1	408617113	HQJPDKLVXSDZOO-UHFFFAOYSA-N	529.018	3.681	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	408622192	UXTBERWFHALTGR-UHFFFAOYSA-N	516.547	3.772	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)C1CCCCC1	408636129	LKXGEIOVCXWWJP-UHFFFAOYSA-N	503.640	3.815	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1	408654093	JLYNWSCMZBEMOB-OAQYLSRUSA-N	564.436	3.951	0	40	KHAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1ccc(Cl)cc1Cl	408663583	YRIULENFBCMKEF-NSHDSACASA-N	519.168	3.975	0	40	KHAB	
COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)NCc1ccccc1	408674996	FSOPIMNNECLXKH-MDWZMJQESA-N	505.640	3.645	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c(OC)c1	408712262	FAOLWYAEBWPFPN-IBGZPJMESA-N	561.682	3.915	0	40	KHAB	
COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c(OC)c1OC	408926571	USWPXWUQGNAMLQ-XOYGFPHKSA-N	554.690	3.935	0	40	KHAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc1	408989918	UNVKJQNFJRESNG-GJFKPFFXSA-N	522.623	3.604	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC(C)C	409012174	HWTOJGNPOQOEDZ-GVMLUORFSA-N	531.634	3.693	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCC(=O)O	409068888	UIWYJPQODZLUBK-VIZOYTHASA-N	542.713	3.904	0	40	KHAB	
CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)Nc5ccc(C)cc54)c(=O)n32)cc1	409113804	NZFOKQCJUKIKLX-MOBKVPTQSA-N	519.648	3.539	0	40	KHAB	
COc1ccc(NC(=O)C2(N(CCc3c[nH]c4ccccc34)C(=O)CN3C(=O)c4ccccc4C3=O)CCN(C)CC2)c(OC)c1	575443635	FGLNTLTYOVYMHX-UHFFFAOYSA-N	623.710	3.956	0	40	KHAB	
COc1cc([C@H](CC(=O)NCCC(=O)N2CCCC[C@@H]2c2cccnc2)c2oc(C)cc(=O)c2O)ccc1O	604405094	QBVRHZRYMRGTFE-FCHUYYIVSA-N	535.597	3.545	0	40	KHAB	biogenic
CCOc1cccc2c1OCCCCCNC(=O)CN(C(=O)CCc1ccc(OC)c(OC)c1OC)C2	643575312	CFVOZPHDADNSDS-UHFFFAOYSA-N	514.619	3.751	0	40	KHAB	
CC(C)(C)NC(=O)C1=[N+](C[C-](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]2[C](O)Cc3ccccc32)CCN(Cc2cccnc2)C1	1560407590	STSUUJQQOBOTAX-YDYNHKSESA-N	610.779	3.737	0	40	KHAB	
COC(=O)c1cccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1	919500	NTMREVUDRBWJLY-UHFFFAOYSA-N	538.553	3.616	0	40	KHAB	
CCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCC)=C(C)N=3)cc1	2176319	MGEZGEJFLUYTEJ-QXHVWWCLSA-N	536.650	3.994	0	40	KHAB	
CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccco3)C(=O)N12)C(=O)Nc1ccc2c(c1)OCO2	2967912	FNHAMJRQFKEAQF-NZQKXSOJSA-N	559.604	3.824	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c1	3226796	DCVQTRMZVOYPMW-UHFFFAOYSA-N	507.524	3.764	0	40	KHAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(N(C)S(=O)(=O)c4cccs4)cc3)cc2)no1	3256309	DHWPMIHJEWMHCJ-UHFFFAOYSA-N	562.651	3.688	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2OC)cc1	6601571	IXVQRJVQXLDUOO-XMMPIXPASA-N	567.668	3.687	0	40	KHAB	
COc1ccccc1CN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1	12489249	DNXVNWVNBLCAQM-ATIYNZHBSA-N	521.639	3.552	0	40	KHAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2c(F)cccc2Cl)CC1	12521680	ZTGBCUMTFJBGEX-UHFFFAOYSA-N	523.074	3.977	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)cc1	12702661	VZVYDDSIVBFFQA-AREMUKBSSA-N	502.619	3.925	0	40	KHAB	
CC[C@H](C)Cc1c(C)sc2nc(SCC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)[nH]c(=O)c12	12857811	VZWUEXIGLFDSRS-YOEHRIQHSA-N	511.735	3.932	0	40	KHAB	
COc1cccc2c1OC1(CCN(S(C)(=O)=O)CC1)N1N=C(c3ccc(Br)cc3)C[C@@H]21	13807030	WUUULHFXTFCJSW-IBGZPJMESA-N	506.422	3.753	0	40	KHAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1C	20060874	KHLZPAPIAJVXDI-UHFFFAOYSA-N	505.593	3.648	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)c2ccc(C)cc2)cc1OC	22508676	ONOLGBRUIJRCRW-UHFFFAOYSA-N	523.611	3.973	0	40	KHAB	
COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1	22869391	OZJCQWFQRCEGIX-MUUNZHRXSA-N	539.615	3.618	0	40	KHAB	
CCOc1ccc(Cn2c(SCC(=O)N3c4ccc(C)cc4[C@H]4CN(C)CC[C@H]43)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC	29748748	DQWQQZLGVYVIAK-ILBGXUMGSA-N	632.787	3.514	0	40	KHAB	
C[C@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O	31168572	QZGOQORSUIQVIR-TZFLNSFFSA-N	515.603	3.573	0	40	KHAB	biogenic,in-vitro
COc1ccccc1[C@H](CNC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O)N1CCCC1	32983092	FITUZFBYVRHFCA-PWUYWRBVSA-N	500.599	3.569	0	40	KHAB	
COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(OC)ccc2OC)c(OC)c1	33389729	NJRRFAKUJWJQDY-UHFFFAOYSA-N	500.573	3.551	0	40	KHAB	
CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCc3cnc(C)c(N)c3OC)c(=O)cc21	38555780	QFXUFXTTZKTZBT-FQEVSTJZSA-N	506.603	3.853	0	40	KHAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1	59418513	FDSUJLKXOQMMKT-LJJBLSSYSA-N	510.637	3.625	0	40	KHAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)n2-c2ccccc2Cl)cc1	97957486	SWRUPKOFJVIIFQ-UHFFFAOYSA-N	530.035	3.750	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	97971053	JDCHOLOMJOZNGV-ZGOFBEGVSA-N	618.664	3.871	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	100729286	ZUACOQJOLOQIAN-MGSPXPDISA-N	541.025	3.776	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)C12CC3CC(CC(C3)C1)C2	100820008	GKXGDSHYKPEKBA-CCRYZWHZSA-N	507.656	3.811	0	40	KHAB	
COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)cc1	102001677	PCYNKWCZNZLSDF-FPNNDXFKSA-N	536.592	3.983	0	40	KHAB	
CSCC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O	103024447	QBRRJEKIGLTWFB-XPFMCRKWSA-N	587.667	3.958	0	40	KHAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2cc(S(=O)(=O)N(CC)c3ccccc3)ccc2OC)cc1	103033493	ZJAWYWIBSVAPRP-UHFFFAOYSA-N	561.682	3.616	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1	103049358	GDPPPBXERKMGAU-UHFFFAOYSA-N	548.086	3.898	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	222480926	WUBMDWCWOLMFHL-VWLOTQADSA-N	528.074	3.655	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222770462	DZGKXKPBKVBNDZ-RUZDIDTESA-N	577.534	3.992	0	40	KHAB	
COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223083531	XHQMQPVUGUFDDR-MHZLTWQESA-N	572.127	3.504	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	223202524	NISNELRKUVNUIC-HSZRJFAPSA-N	515.582	3.714	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223298048	NJJPWBDARSEJLJ-IXDWGBGWSA-N	515.654	3.883	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223510536	AWLBADXIDOZIEF-HXUWFJFHSA-N	521.655	3.714	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223668820	NQYSFJLTFVCESU-HSZRJFAPSA-N	547.718	3.972	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223787045	OCDQOUKNZVOAGX-OAQYLSRUSA-N	520.051	3.598	0	40	KHAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	224082642	FPXQTDUOMCUGPW-IBGZPJMESA-N	521.655	3.713	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224617770	WTWMJLXUHMQUPQ-DEOSSOPVSA-N	529.703	3.678	0	40	KHAB	
O=C(NCc1ccccc1CN1CCCC1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	224786066	RVQSDDQEMNSLNX-UHFFFAOYSA-N	534.520	3.903	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225631974	ISLSUJAGMVNVOJ-AREMUKBSSA-N	556.084	3.695	0	40	KHAB	
CCOC(=O)C1(c2ccc(NC(=O)CN(CC)S(=O)(=O)c3ccc(Br)cc3)cc2)CC1	226054534	YDKAZWGRSFBFGY-UHFFFAOYSA-N	509.422	3.693	0	40	KHAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)Cc3ccc(OC)cc3)n2CC)cc1	408595354	IFMUDIBCDYNVTO-KRWDZBQOSA-N	525.631	3.634	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	408617725	IWKCYFOPDJKJJP-UHFFFAOYSA-N	583.707	3.882	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O)Nc1ccccc1O	408670287	ILZYTSBSXQRBGN-QQNJPBSNSA-N	503.352	3.730	0	40	KHAB	
Cc1cc(I)ccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1	408677292	CDDPIXHKZHOZIE-UHFFFAOYSA-N	516.376	3.919	0	40	KHAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccccc4OC(C)C)c(=O)n32)cc1	408927647	RBFOYBISAXYFIV-LWUPDDLQSA-N	506.624	3.983	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1ccccc1OC(C)C	409011191	FETFSATYKCNFOL-CSNGMDFASA-N	518.635	3.877	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)O)c(Br)c3)c2=O)=N1	409021568	NUIQTPNKAVMLED-XQAWFANUSA-N	645.528	3.822	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C3\C(=O)Nc4ccc(Br)cc43)c2=O)=N1	409121215	SYQFVSUIOBVUQG-FEYWKWKCSA-N	571.456	3.959	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1ccccc1OC	409167153	HKMUXLCSEZUILW-FQWPPLDYSA-N	527.593	3.714	0	40	KHAB	
NC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O	524730502	LEHPSKWYZSBRNB-IXLXJOPFSA-N	623.706	3.690	0	40	KHAB	biogenic
COc1cccc(CCCNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N3CCC[C@@H]3COc3ccccc3C(=O)N2)c1	643565070	CMYQLZUYLKMGJA-GWTOPCPNSA-N	651.764	3.525	0	40	KHAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)cc1OC	643568218	QCPZWMPZMUMJFE-JITMKMDQSA-N	658.796	3.592	0	40	KHAB	
O=C(CCc1ccc(Cl)cc1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643580351	CVHDQWWLDWTENO-RRPNLBNLSA-N	558.119	3.618	0	40	KHAB	
C[C@H](C(=O)NCc1cn(C[C@H]2CC(=O)N(Cc3ccccc3)C2)nn1)c1cccc(C(=O)c2ccccc2)c1	1889303164	ZUIPZWYWVHUYTQ-UPVQGACJSA-N	521.621	3.978	0	40	KHAB	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1OCCNC(C)C)C(=O)O	2037879755	OITFFIAVAFRUAQ-GOTSBHOMSA-N	518.054	3.673	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccc(C)cc2)cc1	832133	XFXWRUWCMDPYBS-UHFFFAOYSA-N	509.628	3.556	0	40	KHAB	
CCOC(=O)CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)ccc1C	2315748	NUVTZODSNKIACW-UHFFFAOYSA-N	520.567	3.919	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5C)c4s3)CC2)cc1	2417861	PYYIGFBIYNSVHU-UHFFFAOYSA-N	510.641	3.859	0	40	KHAB	
COc1ccc([C@@H](C(=O)Nc2ccc3c(c2)OCO3)N(Cc2cccnc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1OC	8695834	RDYYEWTUEFUAQI-PMERELPUSA-N	608.607	3.766	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(C)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC)cc1	9370904	ULQMZQPMYZJURD-GTWFGUSFSA-N	515.635	3.997	0	40	KHAB	
O=C(C1CCN(Cc2ccc(Br)cc2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	9601103	AYCJUSSDAPKJMF-UHFFFAOYSA-N	500.437	3.734	0	40	KHAB	
O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	14154971	KYQZNAOUQGKQPT-HHHXNRCGSA-N	505.596	3.741	0	40	KHAB	
Cc1ccc(C)c(N2CCN([C@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)c1	19941576	NZSXBANYXXBRKF-YIXXDRMTSA-N	513.646	3.530	0	40	KHAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(-n4ccnc4C)cc3)cc2)cc1OC	20451292	FBAFTAOBVLPLOR-UHFFFAOYSA-N	520.611	3.953	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccc(OC)cc2)cc1Cl	22269400	GMWQAZRHMKQHHC-DEOSSOPVSA-N	517.047	3.996	0	40	KHAB	
O=C(Nc1ccccc1C(=O)N1CCCC1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	26113243	OWLYXWKPWKWEGX-RUZDIDTESA-N	505.596	3.659	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	35385207	DTVRMMJSKIJTEQ-HZTMJRFTSA-N	508.965	3.880	0	40	KHAB	
CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)cc1	40400233	DHDDXJARXGAZBJ-INIZCTEOSA-N	500.437	3.555	0	40	KHAB	
COc1ccc(C(=O)N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@H]23)OCO4)cc1	85341167	IZFYVGJEJASMJD-ULBKPHCJSA-N	547.560	3.856	0	40	KHAB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OS(=O)(=O)c4ccccc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	97958553	QBXFFUKWNVBZIL-RYOBIWAXSA-N	620.705	3.583	0	40	KHAB	
COc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)cc(OC)c1OC	100335020	RRSNJWWJWQRDQT-HLADLETHSA-N	601.660	3.729	0	40	KHAB	
COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)c1	100337827	IFLSQYQDYSBIGC-CUBQBAPOSA-N	531.588	3.644	0	40	KHAB	
CC(C)OC(=O)c1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)sc2c1CC[C@@H](C)C2	102778002	CESFXJQSSSGALH-HXOBKFHXSA-N	550.699	3.923	0	40	KHAB	
CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1	103046450	FRRICJZITNZTIA-UHFFFAOYSA-N	550.747	3.990	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccccc1	103863030	HFDAXADJSHHULC-HCWVEKLQSA-N	524.598	3.861	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1cccc(OC)c1	111469346	BYPWJPVWSVUBJN-LKWZWFHSSA-N	540.597	3.673	0	40	KHAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)NCc4ccc(OC)cc4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)cc1	222005416	YKFDGNKSRMIKDO-SKRWBWPQSA-N	587.717	3.552	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222609811	FXVLQEWTAJDLLK-WIOPSUGQSA-N	501.693	3.997	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(C)cc2)cc1	222790444	YHHIUEICCBDCAH-QFIPXVFZSA-N	553.681	3.761	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223218079	IETCCZDGSQXIRC-SFHVURJKSA-N	522.067	3.642	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223488048	WOOIAULTGFFXAC-GOSISDBHSA-N	554.507	3.557	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223615416	QVSLNDVFBDMXTR-MRXNPFEDSA-N	500.448	3.621	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	224982629	VBXZCJZULGCXCH-OAQYLSRUSA-N	541.645	3.973	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225025155	XZKGCZAXXLXFSF-XMMPIXPASA-N	543.686	3.828	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225046622	RGJJBKOIQNBKGG-FCHUYYIVSA-N	517.692	3.882	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225106949	FNZBSWSQRJHDFL-RTBURBONSA-N	524.083	3.755	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225164233	FKUDXBYQRKAKEF-IAGOWNOFSA-N	514.475	3.946	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225580125	MDJQSOUOZRZBAK-VWLOTQADSA-N	572.525	3.910	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O	225689809	VYRCGVRCNFCQKP-HXUWFJFHSA-N	505.656	3.905	0	40	KHAB	
C[C@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	245228427	XIVGYVMRZLEKOR-LCWAXJCOSA-N	536.695	3.731	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	260987582	CCOPGABHGPRFJO-IRXDYDNUSA-N	531.572	3.943	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	260991290	PXYQDTBKKRCQGM-BWKNWUBXSA-N	517.692	3.800	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCC)c(OC)c4)c(=O)n32)cc1	409034728	QVLMJEVONWUKPF-OCEWKHMESA-N	536.650	3.993	0	40	KHAB	
CCOc1cc([C@H]2CC(=O)N=C3N=CNN32)cc(Br)c1OCC(=O)Nc1cc(C)cc(C)c1	409369205	ABEUXGDMZSNEHP-GOSISDBHSA-N	514.380	3.658	0	40	KHAB	
COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(-c5cccc(C(F)(F)F)c5)o4)sc3nc2=O)cc1	2258069	QFGBQWCCHGZJDU-BKUYFWCQSA-N	511.481	3.937	0	40	KHAB	
CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(CC)C3)cc1	3007006	XXXWXRZXQMYIAV-UHFFFAOYSA-N	507.678	3.976	0	40	KHAB	
O=C(OCC(=O)N1CCc2ccccc21)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	3220125	VPLHUFHBOHKPRS-UHFFFAOYSA-N	558.031	3.736	0	40	KHAB	
O=C(Nc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl	3252950	MWFPLJDQDGNYOF-UHFFFAOYSA-N	514.003	3.874	0	40	KHAB	
CC(=O)N[C@@H]1[C@@H](OC(C)=O)O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4990493	SDKBHKMVFPXAOA-GLZVIBFHSA-N	589.641	3.651	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	6074493	SPNSNZBBMGLRTI-FYYLOGMGSA-N	529.016	3.796	0	40	KHAB	
O=S(=O)(c1cccc(Cl)c1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)CC1	6161803	HJYJZJPRIQSDFJ-UHFFFAOYSA-N	519.414	3.850	0	40	KHAB	
CCCC[C@@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6481331	GDVRUKJOLAVKAL-QFIPXVFZSA-N	524.622	3.597	0	40	KHAB	
CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6601286	QEXYNOCOMYKFAD-QHCPKHFHSA-N	539.633	3.805	0	40	KHAB	
COc1cc(C2=NCC(=O)N(CC(=O)NCc3cccs3)c3sc4c(c32)CCC4)cc(OC)c1OC	6906218	COTCQLAYNPNUHT-UHFFFAOYSA-N	525.652	3.825	0	40	KHAB	
Cc1ccccc1Nc1nc(N)nc(COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)n1	8687796	DOEIBGYQOHCKSX-UHFFFAOYSA-N	504.572	3.688	0	40	KHAB	aggregator
CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(Cc3cccnc3)C2=S)cc1	9763282	IOLQYKOXGLDIRC-JOCHJYFZSA-N	506.559	3.929	0	40	KHAB	
O=C(COC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)Nc1ccccc1Br	13148454	PWWJDVOMCAZXAE-UHFFFAOYSA-N	508.419	3.651	0	40	KHAB	
Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(C(C)(C)C)ccc1O	20416281	GRMUKIKOHDKIAV-UHFFFAOYSA-N	521.640	3.654	0	40	KHAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1N1CCCC1=O	20494040	VGXVTCUIWTYHRV-UHFFFAOYSA-N	515.613	3.732	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)CCCCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1	20644431	SXDMTFGSSIJKPL-UHFFFAOYSA-N	510.616	3.706	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2cccc(C)c2)cc1	22316581	AUAOAOPBLQUZLW-FQEVSTJZSA-N	500.642	3.780	0	40	KHAB	
O=C(NCc1cccnc1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	30855664	FEDBDLMUYRAQSZ-XMMPIXPASA-N	520.655	3.625	0	40	KHAB	
CC[C@H](C)c1ccccc1N1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)CC1=O	38139406	UDITUFBIHYKING-RBUKOAKNSA-N	548.503	3.849	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)c2ccccc2OC)cc1	44903343	WCWXAVFGSJXKLT-UHFFFAOYSA-N	509.584	3.665	0	40	KHAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1	60015877	IRUFWLIMJRXUTA-UHFFFAOYSA-N	552.074	3.869	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCC(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	96222296	NAYSLPLOXRLMKQ-QFIPXVFZSA-N	525.646	3.827	0	40	KHAB	biogenic
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	97951127	HGVBCOUCQHHWPY-NPJIAGGLSA-N	545.661	3.712	0	40	KHAB	
CC(C)(C)OC(=O)NCCNC(=O)O[C@@H]1C[C@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	97972145	PFVAFJSUWCTINJ-UZUQRXQVSA-N	539.585	3.714	0	40	KHAB	
CCN(C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)[C@@H]1CCS(=O)(=O)C1	97979444	BCBBAMSCGUFKOM-MDRMPYQZSA-N	533.606	3.878	0	40	KHAB	
COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cccc(C(F)(F)F)c4)nn23)cc1	97990174	BTERUKSPTXMHOG-UHFFFAOYSA-N	530.532	3.855	0	40	KHAB	
COC(=O)Cn1/c(=N/C(=O)CSCC(=O)Nc2nc(-c3ccccc3)cs2)sc2cc(C(=O)OC)ccc21	100825329	SZOIIJNRMGTFTO-FVDSYPCUSA-N	570.674	3.585	0	40	KHAB	
O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Br)cc1)[C@@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	101507556	FIMSKMZGLJXZTH-OODISRMCSA-N	553.416	3.989	0	40	KHAB	
Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@H]1[C@]1(C3)C(=O)NC(=O)N(Cc2ccccc2Cl)C1=O	101673149	WHBBKNRUIOKGMO-YUDQIZAISA-N	554.006	3.581	0	40	KHAB	
CCc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)N4N=C(c5ccccc5)C[C@H]4c4ccccc4)[C@@H]3C2=O)cc1	101999657	IYSCPNWELIZLAB-URORMMCBSA-N	506.566	3.920	0	40	KHAB	
O=C(NCCC(c1ccccc1)c1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1-n1ccnc1	102846834	ZPVRJJHGWFWAQB-UHFFFAOYSA-N	530.650	3.845	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)ccc2N2CCCCC2)cc1	103050198	SYIALKYWNJPNQQ-UHFFFAOYSA-N	569.684	3.680	0	40	KHAB	
COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)n2CC(C)C)cc1	103082050	VPRHRFDJJFLBEC-UHFFFAOYSA-N	559.714	3.670	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	105409654	GRBGMHUVMLCOSQ-MKWGYRPRSA-N	536.650	3.993	0	40	KHAB	
CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@H](c4nc(O)c5nnn(Cc6cccc(Cl)c6)c5n4)C3)cc2)CC1	150374745	LPAUAKHJTIQNIT-NRFANRHFSA-N	646.195	3.618	0	40	KHAB	
COC(=O)c1sc2nc(CSc3nnc(-c4cccc(S(=O)(=O)N(C)C)c4)n3-c3cccc(OC)c3)[nH]c(=O)c2c1C	150398149	VOTUWQMSDUIULG-UHFFFAOYSA-N	626.742	3.879	0	40	KHAB	
Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1)S(C)(=O)=O	215953378	DUOCBHKTGYMAOU-UHFFFAOYSA-N	551.650	3.804	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222584169	GSOLEHBSIXQUOA-DENIHFKCSA-N	538.110	3.879	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	222653490	ZISZYMUPLZRRKE-AWEZNQCLSA-N	520.866	3.885	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	222941304	YRQPFTZIXCMSCO-SANMLTNESA-N	523.655	3.752	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223177257	RTUUKGNHGNEKTR-IBGZPJMESA-N	552.093	3.601	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	223385001	LKCVRRKDRKNEFC-VWLOTQADSA-N	541.645	3.891	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223411888	IRIWLWJBCASVDG-JOCHJYFZSA-N	543.608	3.814	0	40	KHAB	
CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223506300	ZPPUABZTYAKUHJ-HKBQPEDESA-N	609.745	3.781	0	40	KHAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1	223525235	JMVQHBSNLYIUSK-UMSFTDKQSA-N	648.826	3.631	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223644127	GVSGWZHEPIXXQN-XMMPIXPASA-N	517.692	3.800	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	223811365	BVCHCLTZBQAGCL-SFHVURJKSA-N	507.603	3.515	0	40	KHAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223903381	VRFCTQLHXJVIDO-MRXNPFEDSA-N	589.350	3.921	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(OC)cc2)c2ccc(F)cc2)cc1	223911077	CVGWCDLTSDPQAT-UHFFFAOYSA-N	502.564	3.624	0	40	KHAB	
CS(=O)(=O)N(Cc1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)cc1)c1ccccc1F	224749886	LAYWIDYZRFSCNG-UHFFFAOYSA-N	511.619	3.554	0	40	KHAB	
Cc1ccccc1-c1noc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)n1	225365561	GJNXGDGMURJOHH-UHFFFAOYSA-N	504.981	3.623	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225476848	BMSUDKABFBYLCE-RUZDIDTESA-N	551.640	3.527	0	40	KHAB	
Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-n2cnnc2)c1C	225682029	NMRZIWQTQLGVQI-DQEYMECFSA-N	500.632	3.713	0	40	KHAB	
Fc1ccc(C2(CNC(=S)Nc3nc(N4CCOCC4)cc(N4CCN(c5ccccc5)CC4)n3)CCOCC2)cc1	226000809	PGWUIIHRZOFJQX-UHFFFAOYSA-N	591.757	3.814	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc5ccccc5c4)C3)c2)n1	226089252	UYVDCPBVOQEANG-JOCHJYFZSA-N	502.596	3.938	0	40	KHAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)c2)n1	226096523	PSTBGMVWBWHZFH-UHFFFAOYSA-N	531.432	3.547	0	40	KHAB	
Cc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260939482	OBMNKFAHCVCVEJ-OAQYLSRUSA-N	505.656	3.870	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	261071359	PSBLHVKJTSBDBJ-IRXDYDNUSA-N	514.475	3.946	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1	408588280	FJOKPJMMFHXOEC-UHFFFAOYSA-N	515.582	3.826	0	40	KHAB	
O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccc(F)cc2)CC1	408596843	SPAIGIWPQJSXBY-DEOSSOPVSA-N	546.462	3.827	0	40	KHAB	
COC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc(C(=O)OC)c1	408626052	KSCFRFDUFQGJQK-UHFFFAOYSA-N	502.932	3.966	0	40	KHAB	
O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)Nc1ccc(C(=O)O)cc1	408656413	MGKREIJEZHYAQQ-CFDLBASYSA-N	521.356	3.917	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1	408662006	WRGAISQZDAKVMK-LBPRGKRZSA-N	543.201	3.740	0	40	KHAB	
CCCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2nnc(C)s2)C3=O)cc1	408684353	JRTCXVGRFIUUAG-UHFFFAOYSA-N	536.566	3.790	0	40	KHAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C)cc2)n2c(s/c(=C\c3cccc(OCC(=O)O)c3)c2=O)=N1	408837510	HMBSWGSHMQPIGO-MZANGIHLSA-N	539.613	3.646	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C(=O)O)ccc3Cl)c(=O)n2[C@H]1c1ccc(Cl)cc1	408872477	FDULJDJJKZOQKR-OLROSQPISA-N	532.405	3.825	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1cccc(OC)c1	408992581	SMQHWTFDHJVWJT-XFVSTGHKSA-N	529.618	3.603	0	40	KHAB	
CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n21	409017578	SHTMHXYENNTQBN-ASSGYOTOSA-N	536.650	3.531	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c2=O)=N1	409154536	BIPLIQJQXVHXTD-SPLCHINYSA-N	626.735	3.884	0	40	KHAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccccc5)ccc41)CC[C@@H]3O)N(CC1CCCCC1)C2	514287570	MRRLINDXIXCFCH-NZFNEECCSA-N	561.723	3.914	0	40	KHAB	
CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCn3ccnc3C)Cc3ccccc31)N2Cc1ccccn1	643567639	NFWSQVMQEAQLGB-RRPNLBNLSA-N	500.647	3.795	0	40	KHAB	
CC(C)c1nc(NS(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/CCCC(O)(O)C(=O)OC(C)(C)C	1570001154	OWHQDDJIIOSDDM-CSKARUKUSA-N	523.627	3.984	0	40	KHAB	
CC(C)(C)OC(=O)c1ccc(OCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)C(=O)OC(C)(C)C)cc1	1857780936	BVABTVYCUGRSNH-XIFFEERXSA-N	825.994	3.742	0	40	KHAB	
COc1cccc(N(C)CCC(=O)N2CCC3(CCCCNC(=O)c4ccccc4OCCN(C)C3=O)CC2)c1	2037884829	UJWSPZYLXUPSQK-UHFFFAOYSA-N	550.700	3.581	0	40	KHAB	
Cc1ccc(-c2coc3cc4oc(=O)c(CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c(C)c4cc23)cc1	2138327	SHLGPEJVYTVBFP-SANMLTNESA-N	504.539	3.707	0	40	KHAB	biogenic
CCCCOC[C@@H]1C[C@@]2(C[C@](C)(C(=O)CSc3nnc(-c4ccccc4Cl)[nH]3)OC2=O)C(=O)O1	2263280	KPBXLCZGZGNIOY-NYDQNWGQSA-N	507.996	3.611	0	40	KHAB	biogenic
C[C@H]1CCc2c(sc3nc(SCC(=O)N(C)[C@@H]4CCS(=O)(=O)C4)n(-c4ccc(Cl)cc4)c(=O)c23)C1	3378895	NVIOSSJMDBFJCO-WMLDXEAASA-N	552.143	3.963	0	40	KHAB	
CC(C)CCNC(=O)[C@@H](CC(C)C)N(C[C@@H]1CCCO1)C(=O)c1snc(C(=O)NC2CCCCC2)c1N	6134075	GFOSMCOTJZGBKP-LEWJYISDSA-N	535.755	3.986	0	40	KHAB	
Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)C(=O)OCC(=O)Nc2ccc(C)cc2C)C3=O)c(C)c1	6166148	KUGMLFUXHRZNMT-NRFANRHFSA-N	585.613	3.882	0	40	KHAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1	6462020	ZJWCGXICDPFJMR-OAQYLSRUSA-N	543.621	3.673	0	40	KHAB	
COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Sc2ccccn2)cc1Sc1ccccn1	6489593	CSNPXCMLZLLLMN-UHFFFAOYSA-N	503.627	3.587	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	8445262	CCJICSXLKZQEKY-KEQCBNTKSA-N	552.649	3.611	0	40	KHAB	
O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)c1ccc(S(=O)(=O)N2CCOCC2)cc1	9391603	NVEHRIGDLANYDK-UHFFFAOYSA-N	505.021	3.546	0	40	KHAB	
COc1cc2nc(SCC(=O)NC3CCCCC3)n3nc(CCn4nc(C)cc4C)nc3c2cc1OC	9838693	FVMRTSFAJSDWDP-UHFFFAOYSA-N	523.663	3.892	0	40	KHAB	
CCCCCCc1c(C)c2ccc(OCC(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)cc2oc1=O	11867037	FJBHSKLJPWEHOK-LGGPFLRQSA-N	512.647	3.873	0	40	KHAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)cc1	12480073	UEWAFDCVELEFBJ-KDYSTLNUSA-N	517.561	3.649	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c(OC)c1	13028764	LEGRGHNODXOPDX-DFHRPNOPSA-N	535.645	3.646	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccco3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	16691554	GGRCHJMHKKFEJV-CUPKDKKMSA-N	500.576	3.927	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)c2ccccc2OC)cc1	20048910	WMRCLLPQVNQCKK-GOSISDBHSA-N	514.600	3.794	0	40	KHAB	
CCOC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1	22246379	OYXLLIXWBNHRJZ-HXUWFJFHSA-N	513.443	3.685	0	40	KHAB	
CCOC(=O)C1=C(COC(=O)CCc2ncc(-c3c(F)cccc3F)o2)NC(=O)N[C@@H]1c1ccc(C)o1	24927635	CSOSWVTYUAJOBM-HSZRJFAPSA-N	515.469	3.868	0	40	KHAB	
O=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1	97980342	TUVGSPQLNSIBQL-QOMWVZHYSA-N	576.700	3.664	0	40	KHAB	
Cc1cccc(N2CCN(CCNC(=O)CCc3nnc4n(Cc5ccc(F)cc5)c(=O)c5ccccc5n34)CC2)c1C	97986905	YGNMCRBDKBRBHO-UHFFFAOYSA-N	581.696	3.719	0	40	KHAB	
COc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc(OC)c1OC	100335028	KBISRRRNZLIHDG-DWACAAAGSA-N	577.613	3.666	0	40	KHAB	
Cc1cccc(N2C(=O)C[C@H](N(Cc3c(C)nn(C)c3C)C(=S)Nc3ccc(N(C)C)cc3)C2=O)c1	101530742	AGNCTQYSKRYEFE-DEOSSOPVSA-N	504.660	3.942	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C(=O)c2ccc(C)cc2)CCCC3)cc1	103063247	RWJGPEUCUGIYDG-UHFFFAOYSA-N	583.688	3.585	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(Br)cc1	109580518	SJKIINHTQYTORG-WLJFKGHSSA-N	543.439	3.578	0	40	KHAB	
COc1c(I)cc(I)cc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O	205854466	SXNFTKNFGYEDKY-NTUHNPAUSA-N	598.200	3.563	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222474285	NVOKUWKCYACBBV-QFIPXVFZSA-N	538.508	3.856	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222589017	CQKQSTARIIKDKU-QHCPKHFHSA-N	537.126	3.902	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	222837839	ZUKGUTRGYREZPQ-HXUWFJFHSA-N	527.618	3.501	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223163961	ISTYCJWIYDUYMM-MHZLTWQESA-N	579.719	3.699	0	40	KHAB	
CC(C)(C)c1ccc(OCCNC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1	223774057	AGUWWJZPMIRALL-UHFFFAOYSA-N	530.428	3.550	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223806683	QIWLXYZWTJVNSE-JOCHJYFZSA-N	552.093	3.949	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	224025325	HORFOMGYKCNXMG-NRFANRHFSA-N	539.654	3.807	0	40	KHAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224073354	HDUVXMPWWYAENB-NRFANRHFSA-N	571.671	3.634	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	224577775	WDUOHDZDXAQARH-DEOSSOPVSA-N	515.676	3.636	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224629562	KJAVLCSPUXSCPM-HNNXBMFYSA-N	518.438	3.840	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224686105	YCSAEJORNBBACM-KRWDZBQOSA-N	601.482	3.672	0	40	KHAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C)c1ccc2c(c1)OCO2	224974547	CRYKVDWEZLPBBC-SANMLTNESA-N	583.682	3.875	0	40	KHAB	
CCOc1cc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)ccc1OC	225223510	KFQGVTHTQALDAX-UHFFFAOYSA-N	517.416	3.983	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225278030	XXOGXPGRZKCCOM-DEOSSOPVSA-N	521.655	3.714	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225601740	IKIRNEPAIYGWAJ-XMSQKQJNSA-N	552.093	3.599	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225650266	OWRYBANWAREXTB-LAUBAEHRSA-N	512.047	3.967	0	40	KHAB	
O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	226073528	JHZCYVALNWNSNO-UHFFFAOYSA-N	534.476	3.653	0	40	KHAB	
CC1(C)[C@@H](C(=O)OC[C@@H](O)CN2CCN(C/C=C/c3ccccc3)CC2)CC[C@]1(C)C(=O)OC[C@H](O)CN1CCN(C/C=C/c2ccccc2)CC1	252426646	IQISTGJVJKTXQY-GFWDNNCFSA-N	716.964	3.899	0	40	KHAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CCCO1)Cc1ccccc1	260719662	LHCXNSUANUXQND-WDYNHAJCSA-N	581.710	3.523	0	40	KHAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260936809	MPFZCIBNRZGGHJ-LJQANCHMSA-N	552.535	3.967	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O	260943900	IZPDYXDRJBLPCU-OFNKIYASSA-N	533.691	3.582	0	40	KHAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)c(Cl)c3)S(C)(=O)=O)cc2)cc1	408549060	WGUUEPFDQJQTJG-UHFFFAOYSA-N	542.010	3.693	0	40	KHAB	
Cc1cc(NC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)no1	408670666	YFUFJGYRKDKUSX-CFTVHJJUSA-N	524.404	4.539	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2	408704937	VZCZBCDIIORDQE-UHFFFAOYSA-N	501.605	3.663	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cn(CC)c5ccccc45)c(=O)n32)cc1OCC	408951659	UUSADEKDMHEPAG-OMXAIKKXSA-N	531.634	3.790	0	40	KHAB	
CCOc1ccc(NC(=O)[C@H](OC(=O)c2cccc(OC)c2)[C@H](OC(=O)c2cccc(OC)c2)C(=O)O)cc1	409375979	RPOHTLFOKQRVEH-RPWUZVMVSA-N	537.521	3.577	0	40	KHAB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cccc(Br)c2)c1	409379507	WWZDTEYKOOIIEN-FGZHOGPDSA-N	572.364	3.941	0	40	KHAB	
CCc1ccccc1NC(=O)[C@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)[C@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)C(=O)O	409384510	CKOZAIUOIRAPQK-IZLXSDGUSA-N	637.594	3.591	0	40	KHAB	
O=C(c1ccc2[nH]ccc2c1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578384	UXJLESOZVXKLRR-WUFINQPMSA-N	533.669	3.732	0	40	KHAB	
CC(C)(C)CN1CC(=O)N2CC[C@@H](CC(=O)NCCN3CCCC3)[C@@H](C=CCOc3ccccc3C1)C2	958317684	DDICJMYHGDZOAB-DQEYMECFSA-N	510.723	3.550	0	40	KHAB	
CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1	1881351	NOTQEICVZRXTRG-UHFFFAOYSA-N	553.670	3.815	0	40	KHAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)Nc1ccc(Br)cc1	3229149	ZVXJAFITNXQLHQ-UHFFFAOYSA-N	552.230	3.572	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	8451522	XCDMOFBFQNTJSR-LMTOTAIGSA-N	511.603	3.729	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(OC)cc4OC)[C@@H]3C2=O)cc1	8741605	NYIWAIRPVICZMQ-GVAUOCQISA-N	502.523	3.932	0	40	KHAB	
CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N2CCN(Cc4ccccc4)CC2)cn3C2CC2)CC1	9423050	PVBAWLJSMBMYMB-UHFFFAOYSA-N	517.649	3.575	0	40	KHAB	
COC(=O)c1cc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	10326305	DSVYBQMQHQNYMN-MRXNPFEDSA-N	508.552	3.652	0	40	KHAB	
CN(Cc1ccccc1)Cc1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCN(Cc3ccccc3)CC2)no1	12482063	JUCOJCXSYMOEGY-NSOVKSMOSA-N	515.702	3.809	0	40	KHAB	biogenic,in-vitro
CCC(C)(C)NC(=O)[C@H](c1ccc(OC)c(OC)c1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13024121	FHDUGLYNWMXXQB-IBVKSMDESA-N	523.634	3.502	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1	22247865	VVFFSCFODBMEKK-XWIHLEKXSA-N	533.694	3.833	0	40	KHAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1	59838853	DWPOPEBAAVLLLF-NRFANRHFSA-N	584.160	3.630	0	40	KHAB	
Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@H](C(=O)O)[C@H](C)O)C(=O)N32)cc1	70706482	XRYREAYTBCMORS-NXDAVNMYSA-N	552.587	3.523	0	40	KHAB	biogenic
CCOC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OC(C)(C)C	100219863	YTTHRTQZFZNGQA-GFCCVEGCSA-N	561.154	3.600	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	222528243	HPHOIWCCWPYVJB-INIZCTEOSA-N	500.448	3.703	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222586102	AUEISZUHYOVCOP-ZJSXRUAMSA-N	501.693	3.834	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	222588846	XLHARFDIBZGCJV-QFIPXVFZSA-N	552.093	3.599	0	40	KHAB	
COc1ccc(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)N1CCCCC1	222916946	HJOGDTOVDHEYEL-HHHXNRCGSA-N	563.676	3.637	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223109816	JOGQDJBLOAPCTD-GOSISDBHSA-N	538.508	3.590	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223195651	ATTTZYWNXRJEPI-DEOSSOPVSA-N	517.692	3.882	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223877870	QIQUMIOKKAMHJD-QGZVFWFLSA-N	510.031	3.721	0	40	KHAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cccc(C)c3)Oc3ccc(Cl)cc32)cc1	224523740	RBZAIIWPYAOKBE-DEOSSOPVSA-N	517.003	3.809	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224647686	SYGLZOCWIAPWMW-QHCPKHFHSA-N	599.535	3.945	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225317619	UZWHBYPOHDXEBA-AREMUKBSSA-N	587.739	3.879	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225736580	RHUCSHHMCFTBSN-MGPUTAFESA-N	540.469	3.860	0	40	KHAB	
COc1ccc(CN([C@@H]2CCCC[C@H]2C)S(=O)(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1OC	245227435	MFILXZLBOLYRRX-QFZWGZQFSA-N	566.742	3.931	0	40	KHAB	
CCOC(=O)[C@H]1[C@H](c2ccc(Cl)cc2Cl)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	248265531	DLDWYWNGRFUJDX-ZWRJDUBHSA-N	542.256	3.541	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1	253487526	LMIRZYCFBUFMOF-CWTOASCOSA-N	522.513	3.739	0	40	KHAB	
CN1CCN(C(=O)CC2(COc3ccc(F)cc3)CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1	257272213	NBMABJSAPLXPAZ-UHFFFAOYSA-N	557.610	3.859	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)cc1	260733636	KLZSHZMHDMFMCZ-OAQYLSRUSA-N	541.645	3.972	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	260771179	YXXSCEGPNRSHAP-RUZDIDTESA-N	558.100	3.891	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	261019282	VVSXAVXUTOHWBK-YKSBVNFPSA-N	505.656	3.931	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	408629458	BMZPOTGIAKRBTC-QFIPXVFZSA-N	567.664	3.755	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1ccccc1OC	409094714	FNJHZUBYGFBGDS-NLZIUFDSSA-N	570.509	3.883	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC	409104099	DLTQUSJZJCZLOE-XOYGFPHKSA-N	586.508	3.589	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1	409162008	BTWWZOQDQFKASK-ZRXICNQRSA-N	685.824	3.904	0	40	KHAB	
Cc1cccc(CN2C(=O)N/C(=C/c3cc(I)cc(Br)c3OCC(=O)O)C2=O)c1	409242531	OGIMSUJGBWVVTN-FRKPEAEDSA-N	571.165	3.918	0	40	KHAB	
C[C@@H](Sc1nnc(O)n1C[C@H]1CCCO1)C(=O)Nc1ccc(Br)cc1Br	514293283	SPKIZCIITGRBPH-MWLCHTKSSA-N	506.220	3.807	0	40	KHAB	
CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@]1(C)CC[C@]2(C(C)C)OC(=O)CC[C@@]2(C)[C@]1(O)C3	1772591074	DQQRQQPWWDTPGH-SGGMZHEVSA-N	502.560	3.512	0	40	KHAB	
COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1	1266519	FYFFNRRKJFFJIN-FPYGCLRLSA-N	573.307	3.954	0	40	KHAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)sc2c1CCN(C(C)=O)C2	3007272	NOJOVCRSBQLMNV-INIZCTEOSA-N	533.672	3.645	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	8438661	OYUDGGIUZIFFNP-QCHPHUCNSA-N	513.015	3.859	0	40	KHAB	
COc1ccccc1NC(=O)CCC(=O)OCC(=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1	8922316	XHVRMXBVQIAADT-UHFFFAOYSA-N	511.552	3.916	0	40	KHAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3)n2-c2ccc(OC)cc2)cc1	9390714	HZJRGCZBVAUOIA-UHFFFAOYSA-N	503.584	3.945	0	40	KHAB	
COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2C)cc1OC	10041402	XHTOITKDRSCYMO-CSKARUKUSA-N	509.632	3.818	0	40	KHAB	
COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)CCNC(=O)c2ccccc2Cl)cc1	14360413	FDYSNILEYBFGTH-UHFFFAOYSA-N	509.946	3.903	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1	19941240	UHXVEMSRZRRKND-JTJFVBHCSA-N	508.015	3.647	0	40	KHAB	
CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4cc(Br)ccc4N4CCN(C)C[C@@H]43)C2=O)cc1	25185006	ZXKWAJAZDIDWSO-RDGATRHJSA-N	511.420	3.711	0	40	KHAB	
Nc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c(=O)c1NC(=O)c1ccc(Br)o1	97958208	IYZOZPQEGHYJNW-UHFFFAOYSA-N	532.298	3.710	0	40	KHAB	
Cc1ccc([C@H](C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1	100289643	VOUGNIAWDMCQGK-MUUNZHRXSA-N	580.133	3.653	0	40	KHAB	
COc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)cc(OC)c1OC	100335013	RRSNJWWJWQRDQT-NGQVCNFZSA-N	601.660	3.729	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(OC)c(OC)c1)N1C=Cc3ccccc3[C@@H]21	101103076	JHCQDXIUCNARGN-XUJYPJAKSA-N	538.556	3.889	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	103518423	AQOQVUIEBGJQQR-OCEWKHMESA-N	536.650	3.993	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	105500927	WKLPDRSMYRFJFR-QARYAGPDSA-N	572.595	3.574	0	40	KHAB	
O=C(O)[C@H]1[C@@H]2C(=O)N([C@H](c3ccc(Cl)cc3)c3nnnn3C(c3ccccc3)c3ccccc3)C[C@]23C=C[C@H]1O3	217655485	CXXROTRHFWUWOR-GVLAHGTPSA-N	554.006	3.920	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222723050	GDVQPUYPSBMSDS-RUZDIDTESA-N	577.534	3.992	0	40	KHAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	222844520	DCAIYHMXYFMMCM-KRWDZBQOSA-N	522.067	3.641	0	40	KHAB	
COCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222940633	JFSOIDKOSKJTTI-OAQYLSRUSA-N	587.670	3.584	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	223481507	VPNVKPAMJHVDHY-RUZDIDTESA-N	537.682	3.795	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	223765688	JWGSFNXGGUTRBF-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
Cc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccccc1	224359422	DWOBOEGCDSGBFA-UHFFFAOYSA-N	571.721	3.560	0	40	KHAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224479285	FJTUWRZHSOWSHW-QFIPXVFZSA-N	547.718	3.830	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225249293	NBEXGIXWMZJAED-OAQYLSRUSA-N	514.475	3.948	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1OC	225509481	MLYWEEFFKDQNMN-JOCHJYFZSA-N	551.665	3.716	0	40	KHAB	
CCc1cccc2c1NC(=O)[C@@]21N[C@H](Cc2c[nH]c3ccccc23)[C@@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@H]21	247952481	RHSPXIGVAZSTAE-JVPIYLDOSA-N	547.615	3.856	0	40	KHAB	
Cc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260926958	VVMHNERCNCSRSM-JOCHJYFZSA-N	545.702	3.502	0	40	KHAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	261035744	XWAJRINPPNHTSD-NBGIEHNGSA-N	517.692	3.746	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	261097128	VHMACNYLBPLVRZ-SJORKVTESA-N	542.471	3.686	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261109057	XOOJSMBHRDZGLL-GOSISDBHSA-N	568.534	3.946	0	40	KHAB	
CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1	408652180	FQNZQQGDYXSBEV-KRWDZBQOSA-N	517.376	3.859	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	408682529	YTYFKGUMXBLUQY-UHFFFAOYSA-N	573.093	3.917	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)S(C)(=O)=O)cc1OC	408926825	RLAIYFUHRDSVBC-UHFFFAOYSA-N	554.046	3.563	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3O)c(=O)n2[C@H]1c1ccccc1OC(C)C	408933756	ABYNNWGJMDMCPJ-JUTHHCEFSA-N	634.492	3.904	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Br)cc1	408998696	RXHFARKEPUASOK-LJJBLSSYSA-N	557.466	3.968	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035573	JIAGTYYOJUNLOI-ZUCAMLDZSA-N	589.670	3.539	0	40	KHAB	
Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(Br)c(Cl)c4)C3=O)ccc21	409204068	ADWIXRYDINIMHG-CAOOACKPSA-N	535.807	3.968	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)C1	409387813	BPHMMWGKVCDTNO-FQEVSTJZSA-N	506.068	3.715	0	40	KHAB	
Cc1ccccc1OCCN(C)C(=O)[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc2ccccc2C(=O)N1	643578366	AQDAFSIRIBLONL-KZQOYIJHSA-N	608.780	3.817	0	40	KHAB	
COCCN1CCN(C(=O)c2ccc3c(c2)Cc2cccc(c2)CN(CCC(C)C)CCOCCO3)CC1	643579570	AIWLLGPDMFZBBR-UHFFFAOYSA-N	523.718	3.939	0	40	KHAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3ccccc3)CCOCC2)CCC(=O)N[C@@H](CC(C)C)C1=O	643585279	VEVRLHQOCWKATE-KYJUHHDHSA-N	634.818	3.982	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1	661285	JCJIUVAJLSITOP-OAQYLSRUSA-N	509.628	3.991	0	40	KHAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2cccs2)cc1	1333388	KITNTQKOMKYIFQ-UHFFFAOYSA-N	521.686	3.608	0	40	KHAB	
Nc1c(C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3nc2n1CCc1ccc(S(N)(=O)=O)cc1	2257977	UUDOJHPPOLWFJJ-UHFFFAOYSA-N	535.029	3.640	0	40	KHAB	
O=C(Cn1cc(C(=O)c2ccc(Cl)cc2)c(=O)c2cc3c(cc21)OCO3)Nc1ccc2c(c1)OCO2	2693419	ALSGZXXDAUNSDP-UHFFFAOYSA-N	504.882	3.982	0	40	KHAB	
COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)c2nc4n(c(=O)c2[C@H]3c2ccccc2)CCC4)cc1	3842487	YCIPQJTZJGUXND-JZRGNDHQSA-N	524.573	3.885	0	40	KHAB	biogenic,in-vitro
C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@H](C)c1ccccc1	4633476	CNTIWQCMQAQOPR-QZTJIDSGSA-N	510.568	3.681	0	40	KHAB	
COc1ccc(Cl)cc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCC(C)CC2)c2ccccc12	9519869	LILUDRRCVWBWJQ-UHFFFAOYSA-N	518.035	3.974	0	40	KHAB	
CCOC(=O)[C@H]1[C@H](c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)NC(=S)N[C@@]1(O)C(F)(F)F	11691761	LHFYRGWAOVJSKV-LQWHRVPQSA-N	518.941	3.877	0	40	KHAB	
Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1F	12482939	BPSBVZDIKLYQGR-DCFHFQCYSA-N	501.562	3.949	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	12497943	RPTIIYZIGKUAPC-UHFFFAOYSA-N	519.689	3.987	0	40	KHAB	
COc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4OC)CC3)c(=O)[nH]c2c1	19940380	CQBNTFYZVLSIMM-AREMUKBSSA-N	515.618	3.559	0	40	KHAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cc(C)ccc4C)CC3)cc2c1	19941427	CTAIOFDNVBLZDR-UFHPHHKVSA-N	527.673	3.784	0	40	KHAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2cccc(C)c2C)CC1	20080884	OKPCUBMMPOZEPF-AREMUKBSSA-N	529.645	3.917	0	40	KHAB	
CCCCn1c(N)c(N(CCC(C)C)C(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c(=O)[nH]c1=O	24715638	QQGGYELQPAMSLL-IBGZPJMESA-N	518.058	3.504	0	40	KHAB	
CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1C(=O)N1CCOCC1	26117512	VEFSAHFRNALGSP-UHFFFAOYSA-N	525.652	3.612	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@H]1c1ccc(F)cc1	28296194	UUHVDKLPINKQBB-XXMKCSCWSA-N	516.598	3.740	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1	59929345	XAXNIWBXDOYANM-AREMUKBSSA-N	549.693	3.575	0	40	KHAB	
O=C(N[C@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O	89469590	GCWCGSPBENFEPE-RUZDIDTESA-N	516.504	3.895	0	40	KHAB	
COc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3ccc(OC)c(S(=O)(=O)N(C)Cc4ccccc4)c3)C2=O)cc1	97980270	QARYMARPMYYCFS-UQQQWYQISA-N	595.699	3.991	0	40	KHAB	
COCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1	100092041	XIRZIAWPEILDOT-UHFFFAOYSA-N	528.458	3.550	0	40	KHAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1OC	100309067	PKAUUACGNGAYRV-JOCHJYFZSA-N	557.698	3.736	0	40	KHAB	
CN1C(=O)/C(=c2/s/c(=C3\Sc4ccccc4N3C)c(=O)n2-c2ccccc2)N(c2ccccc2)C1=S	100500414	FZRMZKIAMMUQCS-ORFRIDJFSA-N	528.684	3.579	0	40	KHAB	
COc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2CC2CCC(C(=O)NC[C@@H]3CCCO3)CC2)cc1OC	101311367	QGFBMJAKRZZHBS-STEQJIOHSA-N	622.788	3.966	0	40	KHAB	
COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3[C@H]3C=Cc4ccccc4N23)c1	104142750	XDQUSFYHTMYCCS-NXBJLNSTSA-N	553.571	3.658	0	40	KHAB	
Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(I)cc4)cc3)nn12	105303987	KACBSVJCYYDCEX-UHFFFAOYSA-N	534.408	3.570	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C2CCCCC2)cc1Cl	108238788	YZHFIYOSASVFPG-UHFFFAOYSA-N	564.104	3.745	0	40	KHAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	222561740	ZVFVZBBNSQDIGT-RUZDIDTESA-N	546.064	3.940	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	222576945	RSBXOWXSNKTHJE-MRXNPFEDSA-N	500.448	3.703	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222650941	DOECXCVWHIWCAF-ZDUSSCGKSA-N	506.839	3.576	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223175104	DZLVUCDFUSQDJN-DEOSSOPVSA-N	590.073	3.999	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223478481	NVQOEDCKOYXWBM-AREMUKBSSA-N	567.708	3.803	0	40	KHAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	223532985	HDFOTENCJXALGZ-FQEVSTJZSA-N	508.084	3.791	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223804330	FUNVODBLAWOKOX-NRFANRHFSA-N	512.047	3.969	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223867882	GGIZJEBUUUGVIH-NRFANRHFSA-N	631.723	3.999	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224011641	IDVQVHDKDZOENM-HHHXNRCGSA-N	521.683	3.782	0	40	KHAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224057466	RDJXUQAUBONATF-SFHVURJKSA-N	552.093	3.599	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224108333	FTNOCNVUMQPXGS-OAQYLSRUSA-N	517.667	3.891	0	40	KHAB	
COc1cccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224170336	SKGMFWTYGIXIQQ-QFIPXVFZSA-N	517.692	3.739	0	40	KHAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224371555	BBVHQWXGKGAKIR-QGZVFWFLSA-N	572.511	3.720	0	40	KHAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224938237	ZCHIRRGYADVAHH-RUZDIDTESA-N	575.728	3.592	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225027630	GBSXQRKOPXJFMR-RTBURBONSA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225362437	CULRRPBOKBQSBD-AREMUKBSSA-N	529.703	3.760	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225374255	AFEOMGYVLYRAKW-RUZDIDTESA-N	546.709	3.737	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	225604477	XLAYLAVCMWUBKG-VWLOTQADSA-N	558.100	3.891	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)[C@H](C)C(=O)NC(C)C)c1	260734040	LHEWHJALSDKRDG-JOCHJYFZSA-N	583.707	3.850	0	40	KHAB	
Cc1ccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260875708	GVARRHVPFZOTQD-GOSISDBHSA-N	512.047	3.743	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)c2ccc(F)cc2)cc1	408549022	VTSIBKSJWRAKOJ-UHFFFAOYSA-N	501.555	3.518	0	40	KHAB	
Cc1cccc(C)c1NC(=O)c1cc2cc(Br)ccc2n1NC(=O)C(=O)NC[C@@H]1CCCO1	408574386	HVQKWTJPWDEUPB-SFHVURJKSA-N	513.392	3.638	0	40	KHAB	
CCOc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)CC2=O)cc1	408653364	PPRNGHSAMPLSKN-OAQYLSRUSA-N	537.590	3.940	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)cc1	408833215	RZHTYXUDSSJUKS-DUBROFONSA-N	594.995	3.936	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC(C)=O)cc3Br)c(=O)n2[C@@H]1c1ccc(C)cc1	408836607	SXZDCDPCEQMHRH-SEXPAEGTSA-N	585.476	3.803	0	40	KHAB	
CCOC(=O)Cn1c(C)c(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)c2ccccc21	408971769	QECBFMOSCLYKMA-AHNSQEAUSA-N	647.750	3.658	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409109512	GLXQDTZRICEKHT-DWCUFGPVSA-N	586.025	3.640	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	409146350	SKTQQDLPXHPRSL-NXLSWJSLSA-N	626.529	3.703	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccc(F)cc2)cc1OC	409180664	XWRFBMJQPSDZPI-UHFFFAOYSA-N	606.679	3.934	0	40	KHAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1	409316014	XCKHDPYQBCTDMB-QGZVFWFLSA-N	526.567	3.845	0	40	KHAB	
Cc1ccc(F)c(NC(=O)CN2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)c1	1615129981	YCVSKJFMPQSOIK-WGHVJBFBSA-N	576.713	3.754	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OCC)c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1	2148663	CTXGXADZYAMSRC-FNUHDPNESA-N	573.465	3.674	0	40	KHAB	
CCCCNC(=O)C[C@H]1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)Nc3ccc4c(c3)OCO4)N2C1=O	2968082	WLJSULAMRLLBBP-KNQAVFIVSA-N	535.626	3.831	0	40	KHAB	
CC(C)[C@H](NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1)C(=O)O	8783346	PUZXFVZVCKXPAJ-WQMJKPAKSA-N	514.170	3.801	0	40	KHAB	
CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2cc(OC)c(OC)cc2s1	10067023	ZTPYFANKLQSSJF-UHFFFAOYSA-N	505.662	3.852	0	40	KHAB	
NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccc(C3CCCCC3)cc2)c1N	12467011	QEIJDMNLFYEKEZ-UHFFFAOYSA-N	509.607	3.974	0	40	KHAB	
Cc1cccc(CCN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c1	12473031	AZXPWUVGMGNVGX-NRFANRHFSA-N	511.623	3.613	0	40	KHAB	
Cc1ccccc1[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21	12483743	ZWDPVPMBJPOTDR-QDPGVEIFSA-N	515.589	3.944	0	40	KHAB	
O=C(COC(=O)CNC(=O)c1ccc2ccccc2c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	12529039	JCDFZYRXZVCYLK-UHFFFAOYSA-N	515.488	3.607	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cc1	13148922	RYUFNAPYSJJCQR-UHFFFAOYSA-N	520.655	3.518	0	40	KHAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)Cc1nnnn1CCc1ccccc1)OCO3	13494283	FSLNPTOQAXYIPV-UHFFFAOYSA-N	500.584	3.750	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccccc3)N(CCc3ccncc3)C2=S)cc1	15321334	KHTRMDKOQAYYBA-HSZRJFAPSA-N	502.596	3.832	0	40	KHAB	
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccc(O)cc4)CC3)cc2c1	19941635	OTGRKOYLGKRBEK-NDEPHWFRSA-N	521.625	3.797	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1	20459714	SVYUISQMJCDMEA-UHFFFAOYSA-N	514.600	3.541	0	40	KHAB	
COc1ccccc1Cc1nc(-c2ccccc2)nn([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c1=S	59364708	FGNLENOTGHPLKF-IMXDQWJESA-N	639.683	3.530	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1	60016054	WGXHSUNFQPXQJA-UHFFFAOYSA-N	594.111	3.976	0	40	KHAB	
Cc1cc(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4cccc5ccccc45)C3=O)CC2)ccc1Br	96021890	VILWWOAXLXHHKD-QHCPKHFHSA-N	542.455	3.549	0	40	KHAB	
COc1cc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc(OC)c1OC	100308330	ZTCJFPBVDIFOHE-DEOSSOPVSA-N	581.695	3.995	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	222648882	ITVMWQSTYFJHBX-VWLOTQADSA-N	513.635	3.931	0	40	KHAB	
COc1ccccc1CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222785555	CYKJOVHMMZSNAV-NRFANRHFSA-N	558.100	3.844	0	40	KHAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1	222896313	XAVXSOQQJNATGG-UHFFFAOYSA-N	527.668	3.616	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	223053250	LKKSIPQBIQVIDC-MRXNPFEDSA-N	544.899	3.730	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	223179126	USWCQSPLLINSTR-JOCHJYFZSA-N	508.084	3.957	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223375595	ZXRQMHCOFOYJBP-JOCHJYFZSA-N	524.083	3.837	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)NC)c2ccccc2)cc1	223480032	QKNMBDVPJZWJJH-MHZLTWQESA-N	537.682	3.877	0	40	KHAB	
COc1ccc(OC)c(N(CC(=O)NCCOc2ccccc2Cl)S(=O)(=O)c2ccccc2)c1	223492784	JLJYRTCGNBRJNI-UHFFFAOYSA-N	504.992	3.748	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223494631	DEUSQVDUKXWXKK-LJQANCHMSA-N	568.534	3.866	0	40	KHAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223811900	JXYDHDWQCNSXKU-DEOSSOPVSA-N	505.656	3.932	0	40	KHAB	
COc1ccc(OCCNC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)cc1	223831269	UXUNRRJUIJRWGL-UHFFFAOYSA-N	566.417	3.690	0	40	KHAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223960964	RSQBTZMXIKXBQQ-KRWDZBQOSA-N	572.511	3.864	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224177855	HKEDUXNWUVPBDS-RUZDIDTESA-N	565.692	3.736	0	40	KHAB	
CN(c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1	224298704	PAUHLJDRRBJUEH-UHFFFAOYSA-N	578.112	3.758	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224440908	QDJRYZRANXLLOS-NRFANRHFSA-N	531.719	3.948	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	224578920	QDPIFLZSQXXLSJ-DEOSSOPVSA-N	536.094	3.981	0	40	KHAB	
CC[C@@H](NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1	224612706	GFSZGTCJJUFABQ-GOSISDBHSA-N	516.401	3.642	0	40	KHAB	
Cc1ccc(OCCNC(=O)CCCN(c2ccc(I)cc2)S(C)(=O)=O)c(C)c1	224723931	XYTCLMISVJJGFZ-UHFFFAOYSA-N	530.428	3.649	0	40	KHAB	
Cc1ccc(C)c(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(=O)(=O)N(C)C)c1	224995292	BILAVOWVTPYIAW-DEOSSOPVSA-N	542.746	3.825	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1	225186332	XDBHGLQPNCJHTD-IBGZPJMESA-N	544.471	3.808	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225298393	AASLGDOEFOCRAM-JKSUJKDBSA-N	558.484	3.820	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225503804	ZRHZFTNFWOPVHR-NZQKXSOJSA-N	533.691	3.500	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225536921	ZOMJHXZCWWTMHG-NZQKXSOJSA-N	533.691	3.500	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	225757020	HMSQTURBQUKUFY-XUZZJYLKSA-N	517.692	3.800	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCN(C)CC1	225793758	OIVOITOIDYUSOG-UHFFFAOYSA-N	607.179	3.810	0	40	KHAB	
C[C@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccccc4)CCOCC3)n2)C1	225993290	IYISENKJQHEDFM-NRFANRHFSA-N	510.708	3.584	0	40	KHAB	
O=C(CC1(COc2ccccc2)CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCOCC1	257220422	DKUOBXKZENTIKF-UHFFFAOYSA-N	526.577	3.804	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	261004967	FVMDKMJWJRCMGY-MOPGFXCFSA-N	524.083	3.837	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	261048344	ZOMJHXZCWWTMHG-REWPJTCUSA-N	533.691	3.500	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(I)c3)c(=O)n2[C@H]1c1ccccc1OC	408727907	YLWBWFFVHYGSHV-OBXYEHHASA-N	655.308	3.880	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC)c(=O)n2[C@@H]1c1ccc(SC)cc1	408928304	ZNXQQEOKUUMCRV-FQWPPLDYSA-N	524.664	3.928	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	409022644	FEVBDKSAXKGPCT-LNXFQTKESA-N	566.676	3.859	0	40	KHAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)c2=O)=N1	409049651	ZLEOBQCHFXQNCA-NLZIUFDSSA-N	514.559	3.757	0	40	KHAB	
CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409145827	QFIIFIHEUMBQKF-ONQGDUAMSA-N	580.666	3.628	0	40	KHAB	
COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1I	409195389	PHKCVFQHMNXAFE-MOSHPQCFSA-N	579.416	3.811	0	40	KHAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)cc(I)c2O)C1=O	409229149	KKGQZZSYPKIYQZ-LZYBPNLTSA-N	617.181	3.695	0	40	KHAB	
Cc1ccc(F)c(NC(=O)CN2CC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)c1	1615129978	YCVSKJFMPQSOIK-WBJKNQCFSA-N	576.713	3.754	0	40	KHAB	
O=C(CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccccc1C(F)(F)F	2037879788	QBMBNURYTYSQRX-HHHXNRCGSA-N	544.574	3.611	0	40	KHAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC3CCCCC3)c3ccco3)n2)o1	888376	OYKZZYVGZGTNER-SANMLTNESA-N	546.584	3.829	0	40	KHAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc(OC)c(OC)c1)N1C=Cc3ccccc3[C@@H]21	2407198	JHCQDXIUCNARGN-YYGZZXRFSA-N	538.556	3.889	0	40	KHAB	
COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCc4ccc(F)cc4)C(=O)N23)cc1	2968328	KXJGPARXGYLFJV-HSZRJFAPSA-N	545.596	3.871	0	40	KHAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC(C)(C)C)c3cccs3)n2)cc1	6075109	SAIBBKOCJMXYQL-VWLOTQADSA-N	562.652	3.824	0	40	KHAB	
COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n12	8720865	DXYFVPSVCTYQKT-BKNYOABWSA-N	506.967	3.772	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1ccc(OC)c2ccccc12	8854692	HURFFFRCSHQNDT-XXMKCSCWSA-N	500.576	3.666	0	40	KHAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)cc1	11617201	SIJIJMOEAJSSEU-UHFFFAOYSA-N	503.646	3.963	0	40	KHAB	
O=C(Nc1c(C(=O)Nc2ccccc2)oc2ccccc12)c1ccc(S(=O)(=O)N2CCOCC2)cc1	11758388	KPBYSYPPPSDFJA-UHFFFAOYSA-N	505.552	3.958	0	40	KHAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(C)o2)c1	12472807	SGCDXKZFHNCEGQ-QFIPXVFZSA-N	503.584	3.739	0	40	KHAB	
COc1ccc(CCN(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)cc1	12486926	QUCUDCHKQJJIFQ-HHHXNRCGSA-N	515.566	3.740	0	40	KHAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)cc1Cl	13678509	QMCZJRCVLYVQCF-HNNXBMFYSA-N	505.980	3.665	0	40	KHAB	
CC(=O)[C@@H](C(=O)NCc1ccccc1)C(c1ccc2c(c1)OCO2)[C@H](C(C)=O)C(=O)NCc1ccccc1	17428869	RVBXCEBXAMBQTL-FITHBNAOSA-N	514.578	3.542	0	40	KHAB	
COc1ccc(C[C@@]2(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)N(C3CCCCC3)C(=O)N=C2O)cc1	20112025	CJAGOLUMLQZUOM-ZQLNOWDWSA-N	532.641	3.757	0	40	KHAB	biogenic
Cc1cccc(C)c1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	59671366	MQJFDSSOKLYANA-WMZOPIPTSA-N	526.453	3.919	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1)S(C)(=O)=O	59881580	JDRPGEKXEVPQPY-UHFFFAOYSA-N	531.656	3.826	0	40	KHAB	
C[C@H](C(=O)NCc1cc(F)cc(F)c1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@@H](C)[C@@H]2[C@H]1O	67898982	SZKDXKYKXCQZQS-TUPYRDHJSA-N	500.590	3.629	0	40	KHAB	biogenic,in-vitro
Cc1nccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)Nc3ccc(S(=O)(=O)Nc4ccnc(C)n4)cc3)cc2)n1	97949182	DVJOKCMHMLHYIX-UHFFFAOYSA-N	658.722	3.990	0	40	KHAB	
O=C(Nc1ccncc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1	97985237	VJRHXHZAVINULR-UHFFFAOYSA-N	611.746	3.935	0	40	KHAB	
O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCCN1CCN(c2cccc(Cl)c2)CC1	97986800	ILCQTSKSHQTAQO-UHFFFAOYSA-N	588.087	3.756	0	40	KHAB	
COc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1OC	100308666	BXWFRYHYKBIDLF-QHCPKHFHSA-N	539.658	3.700	0	40	KHAB	
CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N23)cc1	101589643	ZQYUWZJPEHNUIP-VIJSPRBVSA-N	536.540	3.810	0	40	KHAB	
COc1ccc(OCc2nnc(SCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)o2)cc1	103062125	URCWGPAAQMUWBJ-UHFFFAOYSA-N	532.644	3.871	0	40	KHAB	
COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	103126989	VIEZLSMXQSFYFB-GOSISDBHSA-N	563.677	3.719	0	40	KHAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)cc1	106187796	HHHNXIKPSNFHCX-UHFFFAOYSA-N	543.667	3.704	0	40	KHAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCc1ccccc1	214293891	LLWJNSCJPRONKI-DEDYPNTBSA-N	502.976	3.823	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222560555	PVMWBPFNRBOWGV-DEOSSOPVSA-N	565.589	3.997	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O	222572353	PRVWUNDSZCDGKW-NRFANRHFSA-N	524.083	3.837	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222581303	QDYDTXRFQGFWGD-WIOPSUGQSA-N	501.693	3.834	0	40	KHAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c2ccccc2O1	222677568	OSJOIZZCJSFEPX-NDEPHWFRSA-N	557.628	3.977	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	222700084	NVKWKGWPSLWRDE-UHFFFAOYSA-N	549.715	3.616	0	40	KHAB	
Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1)S(C)(=O)=O	222761551	QZBLFHOPOYGBJF-UHFFFAOYSA-N	515.657	3.918	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222793712	HXAYUGYWUAGBKS-FQEVSTJZSA-N	540.469	3.860	0	40	KHAB	
CCOCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223081526	XYRDJXMNVVNWHB-HKBQPEDESA-N	658.217	3.923	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	223500751	LMULWHPTHUTKRV-HXUWFJFHSA-N	521.655	3.714	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223542757	IMQRMLYTUBIIMT-GOSISDBHSA-N	513.582	3.805	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224017285	JLHALSGUIJOCBJ-XMMPIXPASA-N	561.701	3.694	0	40	KHAB	
CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)s1	224417885	TUMTXRFKQBNXMF-GOSISDBHSA-N	506.631	3.562	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224496994	DXONUIWOOVOWMT-SFHVURJKSA-N	528.502	3.991	0	40	KHAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O	224751344	MNQVTACVRSQKCT-SANMLTNESA-N	537.682	3.626	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224772505	URRJPPLOMJTOEM-QFIPXVFZSA-N	517.692	3.883	0	40	KHAB	
COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1CN(C)S(=O)(=O)c1ccccc1	224775377	SPWAYSWMCJMOPK-FMIVXFBMSA-N	519.667	3.987	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc4c(c3)sc(=O)n4C)Oc3cc(C)ccc32)cc1	225054878	YCDPFZLBVDUNGC-QFIPXVFZSA-N	509.609	3.812	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225360121	FCLPWVGCJLRWSM-RTBURBONSA-N	524.083	3.755	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225452158	NSEOWUXFDLOLED-FCHUYYIVSA-N	517.692	3.616	0	40	KHAB	
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)cc1NS(C)(=O)=O	225476761	BSQPKJFZJUBOPG-GKVQRAMASA-N	527.672	3.619	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225542234	RRBKHJHDLUPRSD-INIZCTEOSA-N	530.474	3.710	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225636520	KBLVQIWYSPSOIR-VWLOTQADSA-N	528.074	3.655	0	40	KHAB	
C[C@@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccccc4)CCOCC3)n2)C1	225993280	IYISENKJQHEDFM-OAQYLSRUSA-N	510.708	3.584	0	40	KHAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1)S(C)(=O)=O	260726457	YSOZNOBWEBEKOK-AREMUKBSSA-N	529.678	3.664	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1	260740157	LPUYSZLJIRQWFP-PWUYWRBVSA-N	577.703	3.639	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1OC	408616467	GQPQHKGNCFTOSV-UHFFFAOYSA-N	539.654	3.698	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1	408703788	HCVXDXWGILTMFM-UHFFFAOYSA-N	575.665	3.718	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(O)cc3Br)c(=O)n2[C@@H]1c1ccc(C)cc1	408821445	HKXCQMMPWBSUHK-YOKWNPFVSA-N	557.466	3.974	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)cc1	408923138	OYBQXQDPSSFZNE-MKOZVTOYSA-N	586.666	3.902	0	40	KHAB	
COc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1I	409100695	WCVFPFJVRJITKA-CXUHLZMHSA-N	617.181	3.744	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c2=O)=N1	409113439	IFNCZZIPDXENFZ-HHUUSFLGSA-N	596.503	3.696	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409120720	WAOSHORUXZJDFH-JBCNATCCSA-N	585.911	3.842	0	40	KHAB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccc(OC)c3O[C@@H](C)C(=O)O)C2=O)cc1	409229091	JRBKZPJGEKBKFQ-YQNUULROSA-N	500.529	3.621	0	40	KHAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3)n2C)sc2c1CCCC2	409356981	PCWRUSBESFDABL-UHFFFAOYSA-N	513.645	3.844	0	40	KHAB	
CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CCC(=O)NC2(CCCCC2)C(=O)N1	643579445	ZGGJJUQUINAOSY-URLMMPGGSA-N	650.792	3.921	0	40	KHAB	
Cc1cccc(N(CCOC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)C2=NS(=O)(=O)c3ccccc32)c1	1462436	AEVPIKGDANDRPI-HXUWFJFHSA-N	503.580	3.547	0	40	KHAB	
CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1	3335658	LXKSCQZASMRJAN-UHFFFAOYSA-N	529.521	3.686	0	40	KHAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)O[C@]1(C(F)(F)F)C(=O)Nc2c1ccc1ccccc21	3378728	KVRJQRWXKWWDDT-DEOSSOPVSA-N	534.512	3.736	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N	6134476	YMVNWRQYMMFHQD-IBGZPJMESA-N	503.625	3.571	0	40	KHAB	
CC(C)CCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1	6134526	RDBKYNNLSRKSFR-FQEVSTJZSA-N	516.023	3.734	0	40	KHAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(Cc1cccc(OC)c1)C(=O)c1snc(C(N)=O)c1N	6462216	YQFMHQQDDWFOPK-QFIPXVFZSA-N	539.658	3.530	0	40	KHAB	
O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCCO3	9273120	WGRDHTCZBUOJBL-UHFFFAOYSA-N	500.536	3.963	0	40	KHAB	
COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	11758391	CJZKMTMWBOBAIH-UHFFFAOYSA-N	535.578	3.967	0	40	KHAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(F)cc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21	12481295	XSQIBUWVSONJEM-CUBQBAPOSA-N	515.589	3.678	0	40	KHAB	
Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1F	12482947	BPSBVZDIKLYQGR-NFQMXDRXSA-N	501.562	3.949	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2)c2ccc(F)cc2)cc1OC	19932299	TZJRYQFQAPRCGI-UHFFFAOYSA-N	524.574	3.540	0	40	KHAB	
Cc1cccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c12	22872832	MFVVFKPRQJDAAJ-NDEPHWFRSA-N	541.656	3.964	0	40	KHAB	
COCCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2c(-c3ccccc3)cn(C)c2c1=O	33273942	WYAVMDBGUIRPMG-UHFFFAOYSA-N	508.600	3.796	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1OC	44802714	MSFNGRCHRNMGMR-UHFFFAOYSA-N	523.655	3.552	0	40	KHAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	100335711	OISLAWZMTPLIJP-IADCTJSHSA-N	559.623	3.527	0	40	KHAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccc(C(C)(C)C)cc5)c4n3)CC2)cc1	100446095	LKCYMNJFYOGSRD-UHFFFAOYSA-N	563.684	3.799	0	40	KHAB	
COC(=O)Cn1/c(=N/C(=O)CSCC(=O)Nc2nc(-c3ccccc3)cs2)sc2cc(OC)ccc21	100825390	CUJMWBUKUUJZRN-PNHLSOANSA-N	542.664	3.807	0	40	KHAB	
COc1ccc(CCNC(=O)CCn2c(SCC(=O)NCCc3ccc(OC)c(OC)c3)nc3ccccc3c2=O)cc1OC	101311247	PGYRAUZHSHMBBF-UHFFFAOYSA-N	634.755	3.631	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	103034081	LPSQQKWNNVFUPQ-UHFFFAOYSA-N	535.688	3.687	0	40	KHAB	
CC(C)c1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1	108886770	DFJXBXOJJUWRHZ-UHFFFAOYSA-N	557.694	3.665	0	40	KHAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222395089	AAMURHUAOPXCHP-QHCPKHFHSA-N	531.675	3.602	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222518560	KUYOXMDJNMKUKC-WZONZLPQSA-N	568.534	3.946	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N1CCc2cc(Br)ccc21	222651185	RXNPKDAMPTUGOS-UHFFFAOYSA-N	501.402	3.896	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223028717	HTLRGQOFAIKVPZ-QGZVFWFLSA-N	542.471	3.688	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	223168846	HARPTXVKOVXELP-FQEVSTJZSA-N	500.448	3.621	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223257944	VDDIIJDSLUTDMA-HXUWFJFHSA-N	514.475	3.930	0	40	KHAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1	223392802	OJKZNJPOORXKPR-AREMUKBSSA-N	541.645	3.891	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	223397376	SOJIFDHXINNKGR-IBGZPJMESA-N	550.892	3.975	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223475071	FZZZPCGAXHHVFN-RUZDIDTESA-N	637.515	3.973	0	40	KHAB	
COc1ccc(OCCNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223725787	PYJJOSJKDHRWIN-UHFFFAOYSA-N	528.627	3.720	0	40	KHAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223943485	YWIZZVUANWWCIS-MRXNPFEDSA-N	514.475	3.875	0	40	KHAB	
CCc1ccccc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(=O)(=O)c1ccc(C)cc1	224545677	UFNXADLIQQFQMS-UHFFFAOYSA-N	521.683	3.901	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225084461	JAKDYBRNBJQJQP-FQEVSTJZSA-N	524.481	3.549	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225201823	ZZXCSGOUFONYRM-IAGOWNOFSA-N	514.475	3.946	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225220238	GIBJTUNKMYDZSV-NRFANRHFSA-N	514.475	3.948	0	40	KHAB	
COc1cc(CN2CCC(NC(=S)Nc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC	225227875	MWAVSQZGISFOCX-UHFFFAOYSA-N	505.637	3.689	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	225484582	BVINKDRNPONVNF-LJQANCHMSA-N	664.575	3.842	0	40	KHAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1OC	225509517	MLYWEEFFKDQNMN-QFIPXVFZSA-N	551.665	3.716	0	40	KHAB	
CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225638337	AQABMEQBFASUPU-OAHLLOKOSA-N	518.438	3.840	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl	225804827	BLGRRQGLYODJOW-UHFFFAOYSA-N	610.135	3.595	0	40	KHAB	
C[C@@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1	226000746	TYRJLXGNBXNEIQ-HXUWFJFHSA-N	528.698	3.866	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260778690	ILXBBAYXJLTDMP-LJQANCHMSA-N	536.094	3.899	0	40	KHAB	
Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)c1	260822845	BAPQLGQLFIEHJZ-RPLLCQBOSA-N	547.677	3.815	0	40	KHAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCCC1	260828966	ZUULIAGQWTWMCR-LJQANCHMSA-N	521.630	3.905	0	40	KHAB	
CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1	408590406	GPLPPRDQRGNLMA-AWEZNQCLSA-N	502.374	3.632	0	40	KHAB	
O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NC[C@@H]1CCCO1	408627388	ZWJAOIRIKWMSHJ-IBGZPJMESA-N	511.575	3.569	0	40	KHAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1	408688327	QOXRTOFEODFDQQ-KDIGXEEGSA-N	509.356	3.865	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	408770378	WVSUAIHKZGAYKU-RWTNITNYSA-N	662.502	3.736	0	40	KHAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OC(C)C)c(OC)c4)c(=O)n32)cc1OCC	408936696	POXWXSUTIDSUIM-NTZQMJGNSA-N	552.649	3.611	0	40	KHAB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(OC)c(OC)c3)C2=O)cc1	409166016	CAZYQWXSBIXMEF-LICLKQGHSA-N	554.362	3.992	0	40	KHAB	
CCOC(=O)COc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I	409167480	MIDKVTXVJLMESV-MHWRWJLKSA-N	526.714	3.984	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)CC1	409256462	LIVNSHFVCDGPJY-UHFFFAOYSA-N	530.046	3.555	0	40	KHAB	
COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)c1OCC(=O)O	409329658	GTBWZLNUJRJSAI-CXUHLZMHSA-N	521.345	3.596	0	40	KHAB	
Cc1ccccc1CCNC(=O)[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)COc2ccccc2C(=O)N1	643584872	WAIDHXNLISCSGX-RZDMPUFOSA-N	578.754	3.639	0	40	KHAB	
CS(=O)(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)Cc2ccc3c(c2)OCO3)Cc2ccccc21	1615081049	YMTBCIPSXIEKNM-UHFFFAOYSA-N	535.666	3.659	0	40	KHAB	
COc1cc([C@@H]2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)cc(OC)c1OC	668605	AFGQBIOXROYMQU-OAQYLSRUSA-N	560.348	3.624	0	40	KHAB	
COc1ccc(OC)c(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1	3222974	QPFZCPQWMMSZMV-UHFFFAOYSA-N	579.704	3.883	0	40	KHAB	
CCOC(=O)[C@H]1[C@@H](c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)NC(=S)N[C@]1(O)C(F)(F)F	6147999	LHFYRGWAOVJSKV-DBXWQHBBSA-N	518.941	3.877	0	40	KHAB	
CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C(=O)O)cc4)c(=O)n32)cc1	6172269	FUAXUTONTYSFHP-IMEWXKHHSA-N	508.621	3.607	0	40	KHAB	
CCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CCC)C(=O)NC2CCCC2)cc1	6481038	OWDQBECBOACWJW-IBGZPJMESA-N	501.653	3.877	0	40	KHAB	
Cc1coc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)O)c(C)c3cc12	8876264	GWJPZODEJKTZCR-MBSDFSHPSA-N	518.566	3.714	0	40	KHAB	biogenic
CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cc(Br)ccc2OC)CC1	8897488	DLBVPXIHMFENDJ-UHFFFAOYSA-N	505.438	3.643	0	40	KHAB	
O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1cccc(C(F)(F)F)c1	9578344	OIEYWWHTOKIMAV-UHFFFAOYSA-N	500.506	3.846	0	40	KHAB	
Cc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)nc12	12140814	CEQWGRNXFPHZHY-HXUWFJFHSA-N	516.689	3.613	0	40	KHAB	
COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)c1	12483454	SPFGISNTHHXJFY-YIXXDRMTSA-N	517.561	3.649	0	40	KHAB	
C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1cccc(F)c1	19941298	BZGGOYJEXISCET-YFMKOLDFSA-N	505.587	3.523	0	40	KHAB	
CCOc1ccc(CN(C[C@H]2CCCO2)[C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2CCOC)cc1	33936041	YYFHRXQMFLLJFV-SQHAQQRYSA-N	532.645	3.639	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl	60028220	IGVVXUIYFUDDMP-UHFFFAOYSA-N	556.106	3.806	0	40	KHAB	
COCCn1c(-c2cc(OC)c(OC)c(OC)c2)cs/c1=N/c1cc(S(=O)(=O)N(C)C)ccc1C	102931006	OZGYVQUHQHQHGW-OCOZRVBESA-N	521.661	3.680	0	40	KHAB	
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)Nc1ccc2c(c1)OCO2	103080065	VDYKZFAQWCDKEP-UHFFFAOYSA-N	576.002	3.514	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OCC)cc3)c2=O)=N1	103827495	HTQNGSHQRNKHNG-SJJVXOANSA-N	536.650	3.994	0	40	KHAB	
C/C=C(\C)C(=O)O[C@@H]1C(C)=C2[C@H]([C@H]1OC(=O)CCCCCC)[C@](C)(OC(C)=O)C[C@H](OC(=O)[C@@H](C)CC)[C@@]1(O)[C@@H]2OC(=O)[C@]1(C)O	163110686	OVNJOWRJTRHRCL-SBMDOHJVSA-N	650.762	3.784	0	40	KHAB	biogenic,in-vitro
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222828232	NSSXCAMHQMFOSF-QFIPXVFZSA-N	528.046	3.586	0	40	KHAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	223477220	CUZLMROWZKSVFS-HXUWFJFHSA-N	534.000	3.721	0	40	KHAB	
C[C@H](NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1	223851276	AZOGLLHLQULNEL-KRWDZBQOSA-N	504.605	3.686	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	224025686	YCBCLPOIRYJIQS-RUZDIDTESA-N	517.692	3.820	0	40	KHAB	
COc1ccc(Cl)cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1	224283291	HTNAAYTZSJIQID-UHFFFAOYSA-N	608.138	3.524	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224452596	OUAHRJSLBJCPHS-RUZDIDTESA-N	565.667	3.915	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224586365	FIZGIESYGQCBQA-MHZLTWQESA-N	537.682	3.628	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	224589507	IDRAWEAQDJTVCK-XMMPIXPASA-N	517.692	3.802	0	40	KHAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	224600987	ROCUOYNQKLJKST-VWLOTQADSA-N	537.682	3.877	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225358753	XZCSPIILRKTLNH-ZWKOTPCHSA-N	554.507	3.556	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225624070	HTIALZUAXYVEAX-KRWDZBQOSA-N	529.490	3.548	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	225649969	XIHPLIARPDPRQL-NZQKXSOJSA-N	505.656	3.931	0	40	KHAB	
CN(CC(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc2ccccc2c1	226043359	WPQLDIAQGONWOW-NDEPHWFRSA-N	543.645	3.613	0	40	KHAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1c1ccc2c(c1)OCO2	230045947	RGTCLZAHQBUAES-UNESRPHWSA-N	540.963	3.718	0	40	KHAB	
COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@H](C)C(=O)NC2CCCC2)cc1	260754989	CDJGQLAJXNQYAD-OAQYLSRUSA-N	537.682	3.945	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	260927985	HIQPDJGGUCUPSU-VXKWHMMOSA-N	517.692	3.882	0	40	KHAB	
COC(=O)[C@@H](CCCCN(OC)C(=O)OCCC(=O)OCc1ccccc1)N(OC)C(=O)OCCC(=O)OCc1ccccc1	263583574	KXVRFQFSBTVKIS-AREMUKBSSA-N	632.663	3.965	0	40	KHAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(Br)cc3)c(OC)c2)C1=O	408548813	LOUCJJGMCGDEJC-LZYBPNLTSA-N	554.191	3.865	0	40	KHAB	
Cc1cc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NC[C@H]2CCCO2)ccc1Br	408582076	VKBGVHMLHAQPKH-QGZVFWFLSA-N	533.810	3.983	0	40	KHAB	
COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c1O	408920960	MDNNDUCCSCJHSZ-WLJFKGHSSA-N	510.637	3.623	0	40	KHAB	
CCOC(=O)COc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2	408949883	SMIIMSRHPIERMI-KEQCBNTKSA-N	645.528	3.520	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409036288	VKQVBFAFXHUHNV-GGARDQMFSA-N	675.554	3.529	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409045992	QSPDNCVQLXQTFL-XFOXHJFNSA-N	621.495	3.761	0	40	KHAB	
COC(=O)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	409082122	RQYZQOKHDKBYPM-OGRZUZBBSA-N	539.613	3.669	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409093118	XSYVTSMXUDULDM-SPVXFMEISA-N	603.491	3.682	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2)cc1OC	409174024	PXZAKEUHGAOIQO-UHFFFAOYSA-N	573.693	3.712	0	40	KHAB	
COc1cc(C(=S)N2CCOCC2)cc(I)c1OCC(=O)Nc1ccc(C)c(C)c1	409267408	UOCNBTUJUZBNAF-UHFFFAOYSA-N	540.423	3.942	0	40	KHAB	
Cc1cc(C)c(S(=O)(=O)Nc2ccc(N([C@H]3CS(=O)(=O)C[C@H]3O)S(=O)(=O)c3cc(C)c(C)cc3C)cc2)cc1C	575421320	IXMLKGUJYTZJDA-IZZNHLLZSA-N	606.788	3.691	0	40	KHAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OCCn1cccn1	585281844	CEBDCOHBVBXIEZ-BDYUSTAISA-N	516.038	3.618	0	40	KHAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCCc3nc(-c4ccccn4)no3)c(=O)cc1[C@@H](NC(C)=O)CC2	604406020	YIKHCPCKOXFALS-DEOSSOPVSA-N	642.713	3.859	0	40	KHAB	biogenic
CNS(=O)(=O)c1ccc(CCC(=O)N2CCC3(CCCCCc4ccccc4OCCN(C)C3=O)CC2)cc1	643561828	IQCDHUCUZDNYGI-UHFFFAOYSA-N	555.741	3.790	0	40	KHAB	
COC(=O)c1c(NC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@@H](C)C2	1917163	PNFCASKXJITWTP-BEFAXECRSA-N	526.611	3.852	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1OC	2125722	CPIGFNKOOJIZOY-UXAZKMGBSA-N	556.640	3.961	0	40	KHAB	
CCCC12CN(S(=O)(=O)c3ccccc3)CC(CCC)(CN(S(=O)(=O)c3ccccc3)C1)C2=O	2316862	NFOJTYQOWSQXPI-UHFFFAOYSA-N	504.674	3.538	0	40	KHAB	
CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C	3259787	CYSUIDHKVGPSEW-KRWDZBQOSA-N	505.445	3.884	0	40	KHAB	
COCCn1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1	6239069	VZISZKRLUDWUIU-AREMUKBSSA-N	530.585	3.563	0	40	KHAB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2F)c(F)c1	8810763	HFEIJVNSKKDISP-UHFFFAOYSA-N	506.483	3.822	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(=O)(=O)N(C)C)cc3)cc2)cc1C	9694813	VQRRSHXZOYRBDM-UHFFFAOYSA-N	516.645	3.599	0	40	KHAB	
Cc1ccsc1[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	12480662	UFGRVLKBHIBHRD-FDDCHVKYSA-N	509.657	3.928	0	40	KHAB	
Cc1nc(-c2ccc(F)cc2)sc1C(=O)OCC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br	13039319	UHJQQLCEMXDNFQ-UHFFFAOYSA-N	505.325	3.985	0	40	KHAB	
O=C(NCCCCCCNC(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1	19015565	FFLRVGASEMBLRO-UHFFFAOYSA-N	520.722	3.602	0	40	KHAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cccc(C)c3[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1	19941584	KWSKZMBTKOODBO-NDEPHWFRSA-N	521.625	3.792	0	40	KHAB	
Cc1cccc(N2CCN([C@H](c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)c1C	20079518	LIUBQWCYOMJBKR-QDPGVEIFSA-N	527.673	3.839	0	40	KHAB	
Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(C)(=O)=O	20481051	LVYGVKBHMUFXHI-MRXNPFEDSA-N	523.036	3.637	0	40	KHAB	
COc1cc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3F)CC2)cc(OC)c1OC	23158036	CURRRXVDZCPWPU-NRFANRHFSA-N	513.595	3.881	0	40	KHAB	
Cc1ccc(Cn2c(=O)c3ccc(C(=O)NCC(C)C)cc3n3c(=O)n(Cc4ccc(F)cc4)nc23)cc1	45943704	PQVUKGQIJWAPGL-UHFFFAOYSA-N	513.573	3.741	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1	59418512	FDSUJLKXOQMMKT-CVGPFBNFSA-N	510.637	3.625	0	40	KHAB	
COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccccc1	59838130	VQXDIESTOOHWJY-UHFFFAOYSA-N	592.139	3.640	0	40	KHAB	
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1	59923891	RYKDCZVFMODDMH-JOCHJYFZSA-N	550.058	3.923	0	40	KHAB	
Cc1cccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)N2CCCc3ccccc32)c1	97985090	KJSTVJQRFTWFEM-UHFFFAOYSA-N	646.795	3.598	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	100304235	XQJDCKIZFYCDFX-LMSRTUJASA-N	552.649	3.613	0	40	KHAB	
COc1ccc(OC)c([C@H](C(=O)NCc2ccccc2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	100363074	HZGZBTRUOVEILP-MUAVYFROSA-N	543.624	3.514	0	40	KHAB	
O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1	101075623	VCSXYMVACJVHIY-UHFFFAOYSA-N	528.472	3.989	0	40	KHAB	
C[C@H]1CN(S(=O)(=O)c2cccc(-c3cs/c(=N\c4ccccc4)n3CCN3CCOCC3)c2)C[C@H](C)O1	101140082	QWGVQHIMRFGPTJ-CGOVDPIQSA-N	542.727	3.579	0	40	KHAB	
COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)c2)cc1	102710149	VGFCVQIKNKJQKH-KDYSTLNUSA-N	513.660	3.995	0	40	KHAB	
NC(=O)c1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cc(C(F)(F)F)ccc2Cl)cc(C(N)=O)c1	103087370	FWNIJKZVBOEEKU-UHFFFAOYSA-N	575.956	3.987	0	40	KHAB	
CCOC(=O)C1=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@H]1c1ccc(OCC)cc1	150468604	FGNRYHOADYZFNG-ZWZYBHSTSA-N	632.760	3.606	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccccc2)c1	215908713	KRIWASYCSXBHAO-UHFFFAOYSA-N	529.640	3.841	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222640380	VKFBMRWUPJUXNP-QGZVFWFLSA-N	524.481	3.547	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223148634	UCBYZVZYWURSKQ-HHHXNRCGSA-N	567.708	3.554	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223177345	LGQUDFWVOVHPDC-OAQYLSRUSA-N	537.126	3.903	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223524225	BFZSOLWDQNTXEL-RUZDIDTESA-N	602.551	4.000	0	40	KHAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224656567	YELJYTJDDBJSIF-HNNXBMFYSA-N	518.438	3.840	0	40	KHAB	
Cc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccccc2)c(C)c1	224708440	RBWZNDGXDNXSIG-UHFFFAOYSA-N	507.656	3.647	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224763037	WCYQHDMXPBHXSA-QHCPKHFHSA-N	565.692	3.905	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225145578	DKDQBXQAFNYQFY-NRFANRHFSA-N	538.508	3.857	0	40	KHAB	
CC(C)n1c(=O)sc2cc(NC(=O)CCCN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)ccc21	225173561	JNPJQWAHZBPBFH-UHFFFAOYSA-N	505.618	3.600	0	40	KHAB	
COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1	225215148	GBEHBVYLOWINAA-GOSISDBHSA-N	514.600	3.794	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225452125	NSEOWUXFDLOLED-FGZHOGPDSA-N	517.692	3.616	0	40	KHAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	260762391	PPJDQEIIFZEWIG-AREMUKBSSA-N	537.682	3.546	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260921386	UDCULTVLIYJMJN-RUZDIDTESA-N	517.692	3.739	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	261075646	QIBQRPGABONCNK-OALUTQOASA-N	538.508	3.710	0	40	KHAB	
COC(=O)c1cc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	408620290	NOLREFFDVMMUKA-UHFFFAOYSA-N	516.959	3.747	0	40	KHAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC(=O)O)c(I)c4)c(=O)n32)cc1OCC	408943953	ZTVOWJJPJNTZDX-YVLHRROSSA-N	743.370	3.646	0	40	KHAB	
COc1ccc(N(CC(=O)NCCSCc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1OC	409028308	LROPEIGPFWRQRC-UHFFFAOYSA-N	507.461	3.826	0	40	KHAB	
O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	409029247	XNIALVFZZMIIFU-UHFFFAOYSA-N	584.503	3.848	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409030905	ILHGYHQSHHNZHH-JGAIACPSSA-N	638.739	3.935	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409040374	TYRPSCZZOVSUAQ-QDNAUZDWSA-N	615.502	3.511	0	40	KHAB	
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(OC)c(I)c2)C1=O	409105717	JEYDKEQXVQDTNY-KEXZDQNZSA-N	573.146	3.502	0	40	KHAB	
CCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3Cl)cc2)C1	409138272	ZIMIYWQPSOFMPF-AWEZNQCLSA-N	508.800	3.999	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409156425	FUAWWDRBGIXAIE-MTCCXWIASA-N	653.757	3.954	0	40	KHAB	
CCOC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OC	409207091	ORNKMIKVYPJXLM-JMIUGGIZSA-N	607.435	3.846	0	40	KHAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)ccc1OS(=O)(=O)c1ccccc1	409274514	OUXLAILGSKTIHM-JCMHNJIXSA-N	530.624	3.758	0	40	KHAB	
COC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC	409378662	RGACJTBPBBSKSI-JAIQZWGSSA-N	575.437	3.631	0	40	KHAB	
COc1ccc2[nH]c(CN3CCC4(CCCCNC(=O)c5ccccc5OCCNC4=O)CC3)cc2c1	643566878	YRXQNRCUXMXZGC-UHFFFAOYSA-N	504.631	3.868	0	40	KHAB	
Cc1nc(/C=C/C(=O)N2CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(=O)c3ccccc3F)CC2)cs1	643586437	BIAIVCFSITUNHH-UWOWBMHTSA-N	591.746	3.538	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1cccc(OC)c1	2168555	BTQGEHNCWVKWAP-ZYSRDMNZSA-N	556.640	3.961	0	40	KHAB	
COc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccc(F)cc2)cc1	4121860	NEGFCRRAMIDTMA-UHFFFAOYSA-N	501.555	3.518	0	40	KHAB	
O=C(COC(=O)[C@@H](CCCCN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1	4157453	LZCWKWTUAHYDHP-JRMVVZADSA-N	595.092	3.667	0	40	KHAB	
CNC(=O)c1ccc[n+]([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c1	4897180	NDNGAXFXXZXRSA-WPJHEWCLSA-O	581.601	3.539	0	40	KHAB	
COc1ccccc1CN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC(C)(C)C)c1c[nH]c2ccccc12	6074370	HJLFDRUFAAFMMX-JOCHJYFZSA-N	534.642	3.613	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	6488938	PRJFWJDJTYZWHK-KAPURRDVSA-N	507.793	3.807	0	40	KHAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1cccs1	6631496	FWYMFAREPFIVOM-HXUWFJFHSA-N	513.645	3.731	0	40	KHAB	
CCc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCc3ccccc3)c(=O)c3ccccc32)cc1	8593692	GMNGBPRRKPCCTN-UHFFFAOYSA-N	526.637	3.894	0	40	KHAB	
COC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCCc4ccccc43)cc1)n2C	11726372	PNUNPMOTYVVWCG-CYYJNZCTSA-N	521.620	3.909	0	40	KHAB	
Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)c2cccc(O)c2)cc1	12477133	MJBGTUQEXAWDPZ-DEOSSOPVSA-N	502.575	3.945	0	40	KHAB	
CC(C)C[C@@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12	13688899	FAJWQPQVTPRPQA-CCPXWOOUSA-N	508.553	3.906	0	40	KHAB	
COc1ccc(C(=O)[C@@H]2[C@]3(C(=O)Nc4ccccc43)N3CCC[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC	35361865	GKYVNSKNUJRCQJ-RQMUNXDHSA-N	509.562	3.718	0	40	KHAB	biogenic
COc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(Cl)cc5)sc4n3)CC2)cc1	35447090	OADULACXURPFAT-UHFFFAOYSA-N	511.007	3.830	0	40	KHAB	
COc1ccc(CN(C(=O)c2ccc(CN3CCOCC3)o2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	38140267	ITLLWIJIWXXGFG-GGXMVOPNSA-N	565.642	3.938	0	40	KHAB	
COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)c1cccc(Br)c1	41089524	SZCULCRDIPYOHI-UHFFFAOYSA-N	512.316	3.976	0	40	KHAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCCCN1CCCCCC1	100072492	SLTVVKQELINHST-UHFFFAOYSA-N	555.482	3.869	0	40	KHAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1OC	100309045	UIZCHGAQJMPJEB-QHCPKHFHSA-N	555.632	3.818	0	40	KHAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2sccc2C)cc1	100336021	OWFQYZXLPITJSU-NVQXNPDNSA-N	533.654	3.875	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	101111160	JCADTVNRVQLKOR-PCEYSVKOSA-N	534.572	3.512	0	40	KHAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(OC)cc3OC)C2=O)cc1	102862098	NYIWAIRPVICZMQ-CCDWMCETSA-N	502.523	3.932	0	40	KHAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)cc2)cc1	140109214	SNZBEVVNQFVENP-UHFFFAOYSA-N	537.623	3.947	0	40	KHAB	
O=C(CC12CC3CC(C1)CC(CC(=O)Nc1ccc(S(=O)(=O)N4CCOCC4)cc1)(C3)C2)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	150405797	ZQRZFJVFEFGOMC-UHFFFAOYSA-N	700.880	3.672	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	163642487	FHJWLQKQTCJLEB-PLQXQRLBSA-N	645.528	3.902	0	40	KHAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1	222669664	BCXOKRQMTHYQAQ-UHFFFAOYSA-N	537.667	3.580	0	40	KHAB	
CS(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1ccccc1Br	222910391	MOBSIXAKCPXESE-UHFFFAOYSA-N	513.464	3.998	0	40	KHAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222927432	MWOSADVUAFOFGY-MRXNPFEDSA-N	572.511	3.863	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NCc2ccccc2OC)cc1	222948543	XDJIHAPRMGOSRZ-QFIPXVFZSA-N	567.708	3.668	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223116411	RBEWQVOYIKNEFV-MUUNZHRXSA-N	550.725	3.692	0	40	KHAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	223463792	KEZXEUGXYQDLSN-SANMLTNESA-N	507.656	3.786	0	40	KHAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223812469	VIMVFHNXYMIFFW-JOCHJYFZSA-N	521.655	3.632	0	40	KHAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	224082485	DDWARWWRGCSSAE-IBGZPJMESA-N	521.655	3.713	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2ccc(C)c(Cl)c2)cc1	224207448	WHCKYJIRSNPEPP-UHFFFAOYSA-N	580.128	3.598	0	40	KHAB	
CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224407868	MOMLPDHHTRUTFI-XMMPIXPASA-N	551.640	3.525	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	224541599	CEJDLLXQAJRSAH-XMMPIXPASA-N	536.094	3.981	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	224578339	DTCNEXPZDFUPHV-SANMLTNESA-N	529.703	3.944	0	40	KHAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	225053902	QXINKIJAENMVOQ-QHCPKHFHSA-N	537.682	3.877	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225393987	VDQRYMJNQOQGDX-RBUKOAKNSA-N	524.083	3.755	0	40	KHAB	
CS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1	225406428	LOYPGGSDYCBLLO-BJKOFHAPSA-N	504.641	3.875	0	40	KHAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225510972	YQMVSQRQFBKAMZ-VWLOTQADSA-N	572.525	3.910	0	40	KHAB	
COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@H]54)[C@H]23)ccc1O	248139756	QOWZOEVOOCSEAK-OGSDUMDPSA-N	506.605	3.829	0	40	KHAB	
Cc1ccc2nc(O)c([C@H](c3nnnn3C[C@H]3CCCO3)N(Cc3ccco3)C[C@H]3CCCO3)cc2c1	253499177	PRRUECCULWVRBV-TZBSWOFLSA-N	504.591	3.778	0	40	KHAB	
CCCn1cc(Cl)c(C(=O)N2CCC[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)n1	257300631	RVCZOQUEFBADHO-VWLOTQADSA-N	507.006	3.636	0	40	KHAB	
C[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1)c1ccc(S(C)(=O)=O)cc1	260912299	ATYREHFNIVYHSX-WAIKUNEKSA-N	535.043	3.577	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	260978452	NTXOMRGVRCKXPT-YKSBVNFPSA-N	517.692	3.800	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	261013046	USACYEVHJJGGTL-MSOLQXFVSA-N	527.609	3.982	0	40	KHAB	
COc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1	261088078	SQNAGRDITZISCE-GDLZYMKVSA-N	581.735	3.882	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408760808	ABUYMOCKRNJQAB-RFZPLYKNSA-N	556.640	3.961	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408785521	GUFOLNUJNAPYIX-VFHYMGCCSA-N	530.577	3.789	0	40	KHAB	
O=C(NCCc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	409000511	XFGJZQLBVXITAE-QFIPXVFZSA-N	534.419	3.540	0	40	KHAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n2[C@H]1c1ccccc1OC(C)C	409015339	OUCIGHZTVLAEFA-MKWGYRPRSA-N	536.650	3.529	0	40	KHAB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(OCC(=O)O)c(OC)c3)C2=O)cc1	409108861	YIUCSUHJOPHIHB-VCHYOVAHSA-N	612.398	3.837	0	40	KHAB	
Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCC(C)C)CC3=O)cc2)c(Br)c1	409140831	SSKPKYDAVFMAIY-KRWDZBQOSA-N	502.409	3.900	0	40	KHAB	
O=C1C[C@@H](c2cc(Br)ccc2OCC(=O)Nc2cc(Cl)cc(Cl)c2)N2NC=NC2=N1	409382327	ZYDQQWFMDRKIPE-HNNXBMFYSA-N	511.163	3.949	0	40	KHAB	
O=C1C[C@H](c2ccc(OCc3ccc(I)cc3)c(Br)c2)N2NC=NC2=N1	409385838	KDHBUXNOIZHREY-OAHLLOKOSA-N	525.144	3.809	0	40	KHAB	
CC(=O)N1CCN(Cc2ccc(OCCN(C(C)C)C(C)C)cc2)C[C@](O)(COc2ccc(C)cc2)C1	585270440	CXOTWNZPPLBWBH-SSEXGKCCSA-N	511.707	3.967	0	40	KHAB	
O=C(CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)Nc1ccc(OC(F)F)cc1	2037879405	VBHZSUGDQISSQD-VCTRFXNDSA-N	610.702	3.908	0	40	KHAB	
Cc1ccc(C)c(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1	920247	UBIRBQCRBWSSKB-UHFFFAOYSA-N	522.671	3.837	0	40	KHAB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC(C)(C)NC4(C)C)cc2)C1	4177854	PRPOPVDDYMLPIZ-HOTGVXAUSA-N	532.732	3.925	0	40	KHAB	
CCOc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1	6601670	LKDJIFXMZYYJMU-JOCHJYFZSA-N	509.632	3.773	0	40	KHAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	8437872	HTROSEDEIVLMAZ-LMVGNEGFSA-N	540.597	3.673	0	40	KHAB	
C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)OC(C)(C)C	8829438	MCLOYOSWGFFAEJ-HYBUGGRVSA-N	555.672	3.664	0	40	KHAB	
COc1cccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)CC2=O)c1	8927313	FGIDNXBPLVRLTH-FQEVSTJZSA-N	523.563	3.550	0	40	KHAB	
Cc1nnc(NC(=O)CSc2nnc(CNC(=O)C34CC5CC(CC(C5)C3)C4)n2-c2ccccc2)s1	9390861	XPOXAWOYIWLWJR-UHFFFAOYSA-N	523.688	3.991	0	40	KHAB	
COc1ccc(OC)c(CCNC(=O)CCc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)c1	9968882	BWIRQELYBVBFML-UHFFFAOYSA-N	525.609	3.596	0	40	KHAB	
Cc1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1S(=O)(=O)N1CCOCC1	13138170	FXOIYJGCEZMROI-UHFFFAOYSA-N	503.584	3.516	0	40	KHAB	
Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1C	13734757	LXZOVEDDRMTTJZ-PCEYSVKOSA-N	504.590	3.993	0	40	KHAB	
CN(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl	16187644	LOYIFUGLFNRAAV-UHFFFAOYSA-N	510.365	3.982	0	40	KHAB	
COc1ccc(Nc2cc(C)nc(N3CCN(S(=O)(=O)c4ccc5nc(C)sc5c4)CC3)n2)cc1	17012835	WJUHVZXVDNIWJT-UHFFFAOYSA-N	510.645	3.966	0	40	KHAB	
COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCc2cccc(Cl)c2)cc1OC	27100829	OIVJBTMVOGRRDI-QFIPXVFZSA-N	501.004	3.789	0	40	KHAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cc1	59851867	WIXMAMNFUQAOIM-UHFFFAOYSA-N	587.720	3.756	0	40	KHAB	
CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)[C@@H](C)Oc2ccc(Br)cc2)c(=O)[nH]c1=O	95570034	YVLOFXDNHFGQGO-MRXNPFEDSA-N	545.434	3.691	0	40	KHAB	
O=C(c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	100321009	VQCIIUNGPDNLBR-OKXLIINMSA-N	504.542	3.541	0	40	KHAB	
O=C(COC(=O)Cc1ccc(-c2ccccc2)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	103112521	MBKWGZDMVARWJR-UHFFFAOYSA-N	529.014	3.752	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	103750703	GTQOATGCJKQDKT-OXRZLYTFSA-N	519.442	3.631	0	40	KHAB	
CC(=O)c1ccc(N2CCN(C(=S)S[C@@H]3CC(=O)N(c4ccc(I)cc4)C3=O)CC2)cc1	215761896	APTFXLOYUZPELL-HXUWFJFHSA-N	579.485	3.966	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223208333	KSBDPUZFUHDQPV-LJQANCHMSA-N	524.083	3.838	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223231436	SHPZVVSWDAOPGP-QGZVFWFLSA-N	514.475	3.948	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223286818	ASNTZCRHPRJMMV-ATIYNZHBSA-N	565.692	3.736	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1	223344182	RTHNAUMAXCCQFJ-NRFANRHFSA-N	530.474	3.712	0	40	KHAB	
O=C(NCc1ccccn1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223439688	BNDBCKRMHXEVEG-JGCGQSQUSA-N	632.714	3.707	0	40	KHAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224343969	YTDSKWKMSWRPBU-MHZLTWQESA-N	585.698	3.775	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2F)cc1	224364382	VBWKMYWWHDFJAE-UHFFFAOYSA-N	589.711	3.699	0	40	KHAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(C(C)C)cc2)cc1	224438740	XJNZYLITGQWJGI-UHFFFAOYSA-N	615.774	3.530	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	224529137	DLYDDDPTCMQOTG-XMMPIXPASA-N	503.665	3.528	0	40	KHAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224615367	KIZZHXRZHAOBBG-JOCHJYFZSA-N	538.508	3.510	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224616772	ILNGHDFVTUWXGG-SANMLTNESA-N	529.703	3.760	0	40	KHAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2CN2CCCC2)c2ccccc2)cc1OC	224770802	RSEZZGAAVARHBD-UHFFFAOYSA-N	523.655	3.811	0	40	KHAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225226106	QREVTIAQQLQJJC-DLBZAZTESA-N	589.471	3.528	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225648895	QTZQYIDHFKEWNI-GDLZYMKVSA-N	580.751	3.864	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	260866110	ALZKWOXLBFAJSD-RTWAWAEBSA-N	505.656	3.746	0	40	KHAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	260909203	FPJPWNKWIJLFLN-XXBNENTESA-N	508.084	3.871	0	40	KHAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)c(Br)cc1OCc1ccc(C)cc1	408548688	LFFNNELGKQSXEE-GIJQJNRQSA-N	503.349	3.801	0	40	KHAB	
COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1	408560763	PXFKBLVCDGHVNR-UHFFFAOYSA-N	505.390	3.954	0	40	KHAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)Nc1ccc2c(c1)OCO2	408636698	TUHNODPZUCUWRP-UHFFFAOYSA-N	500.960	3.833	0	40	KHAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)CC1	408675945	MEHFOZAYMIHPLX-UHFFFAOYSA-N	513.591	3.671	0	40	KHAB	
COC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1	408684235	OMGQJSKIKYQDQT-UHFFFAOYSA-N	534.135	3.865	0	40	KHAB	
O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409028993	WNZCLLPFYQYQFJ-UHFFFAOYSA-N	572.481	3.718	0	40	KHAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)c2ccccc2)cc1	409259506	ZWWBEAKYNZDIGH-UHFFFAOYSA-N	545.683	3.950	0	40	KHAB	
CCOC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccccc3)=CC(=O)N2[C@H]1Cc1cccc(OC)c1OC	1442119	CEIJAKRPAYJYIX-IBGZPJMESA-N	521.595	3.920	0	40	KHAB	
CCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(F)cc2)c(=O)n3CC(=O)c2ccccc2)C1	2688646	CQQXFGVXGAGFBM-UHFFFAOYSA-N	507.543	3.751	0	40	KHAB	
CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccc(OCC)cc4)C(=O)[C@H]3C1(C)[C@@H]1C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21	2896049	MHVMSWYLOIBQDP-HEDFVLSQSA-N	586.641	3.925	0	40	KHAB	
COc1ccc(NC(=O)CSc2nc3ccc(N4CCOCC4)cc3c(=O)n2Cc2ccc3c(c2)OCO3)c(OC)c1	2976210	RITKCRLTXMQOOP-UHFFFAOYSA-N	590.658	3.758	0	40	KHAB	
CC(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc4c(c3)OCCO4)nc2N)cc1	9673574	ADNWWFDJVMLDON-UHFFFAOYSA-N	500.602	3.517	0	40	KHAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	12542158	PXMZEJLIXHIEOU-UHFFFAOYSA-N	517.648	3.748	0	40	KHAB	
CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	12856191	RMNWRBZETIXTCJ-CYBMUJFWSA-N	511.884	3.580	0	40	KHAB	
CCCCn1cnc2c1c(=O)n(CC(=O)c1cc(C)n([C@H](C)COC)c1C)c(=O)n2Cc1ccccc1	13109891	PZTLNYWTBSDGAE-HXUWFJFHSA-N	505.619	3.717	0	40	KHAB	
CCOc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)ccc1OC(F)F	13134764	ZYDWHWTUSWVIQM-UHFFFAOYSA-N	514.547	3.747	0	40	KHAB	
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)N[C@@H](C(=O)O)c2ccccc2)(c2ccccc2)CC1	15968968	DMHIQYRGKQLSBK-BJKOFHAPSA-N	535.641	3.888	0	40	KHAB	biogenic
O=C1c2cccc3cccc(c23)C(=O)N1CCOCCOCCN1C(=O)c2cccc3cccc(c23)C1=O	36644147	GSMITEIJWBYFOR-UHFFFAOYSA-N	508.530	3.918	0	40	KHAB	
Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)c1	59851831	JUUYWHILCNYDCR-UHFFFAOYSA-N	557.694	3.666	0	40	KHAB	
COc1ccc(N2C[C@H](C(=O)Nc3cccc(C(=O)N4CCN(c5cccc(C)c5)CC4)c3)CC2=O)cc1	98210973	UQSDTYSOLXMRQE-HSZRJFAPSA-N	512.610	3.958	0	40	KHAB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1	100284973	SUHOPSRFEKYFEH-DEOSSOPVSA-N	529.622	3.851	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Br)o3)c(=O)n2[C@@H]1c1cccs1	100654861	KTSSYNVLOKQUKB-XETPBLJFSA-N	558.273	3.978	0	40	KHAB	
Cn1c(=O)n2n(c1=O)[C@]1(Cl)C3(Cl)C4(Cl)[C@@]5(Cl)C(Cl)=C(Cl)[C@@]4(Cl)[C@@]1(Cl)[C@@]5(Cl)[C@@]23Cl	104285338	MOWCYPHLWHFRKH-LIYYKXFRSA-N	587.716	3.755	0	40	KHAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1	140347346	ISXFZDBDQPLFOB-UHFFFAOYSA-N	543.667	3.866	0	40	KHAB	
COc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)Nc2nc3ccccc3s2)c(OC)c1	150646781	UJJVYJZQGUNTRU-UHFFFAOYSA-N	667.795	3.805	0	40	KHAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1	222609846	BXNQFFRRAXKQRA-NRFANRHFSA-N	511.619	3.801	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	222610555	HUWNAMQJFDMZFY-GOSISDBHSA-N	609.461	3.789	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222651472	WZCJJAJUSKLNEI-CYBMUJFWSA-N	551.290	3.685	0	40	KHAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCc2ccco2)cc1	222793814	MZOKKJOMQFFKND-IBGZPJMESA-N	532.062	3.898	0	40	KHAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223064864	COMFKUDULWPOPU-LJQANCHMSA-N	538.508	3.857	0	40	KHAB	
O=C(NCCCO)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223167600	DGNVDBAPJTVORM-PMERELPUSA-N	595.737	3.682	0	40	KHAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223321789	XEQWZMBOYGZPLO-NRFANRHFSA-N	514.475	3.948	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223475133	FZZZPCGAXHHVFN-VWLOTQADSA-N	637.515	3.973	0	40	KHAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223623383	HSDMETAEJNXEHE-XMMPIXPASA-N	517.692	3.818	0	40	KHAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223821455	PYZDALUUMCILPG-GOSISDBHSA-N	539.073	3.568	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223848677	QZOZTHAFDKOPKW-NRFANRHFSA-N	541.645	3.973	0	40	KHAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224313378	JICYHNRJSUGIOM-HHHXNRCGSA-N	554.688	3.605	0	40	KHAB	
CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)c(Cl)c1	224413251	NBRQFDNXBKVQLS-UHFFFAOYSA-N	592.567	3.909	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225122689	BFEUZZINXYSUEL-NDEPHWFRSA-N	597.734	3.643	0	40	KHAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225309732	NGSWZFONIIOHSW-XMMPIXPASA-N	533.666	3.857	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	225392052	FBEZNTXVJHIYMN-LJQANCHMSA-N	530.046	3.707	0	40	KHAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225435183	UHCQVJNUSMYXCJ-QFIPXVFZSA-N	508.084	3.791	0	40	KHAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225505249	WKKXJQLPOJRLBK-MUUNZHRXSA-N	568.715	3.995	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225609388	FYWFWIXAUXUZNO-UWJYYQICSA-N	520.051	3.597	0	40	KHAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225635188	GBTXQBBUDMFTJG-XMSQKQJNSA-N	534.078	3.987	0	40	KHAB	
COc1ccc(C)cc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260761537	DKIJRFSHKBNQFS-JOCHJYFZSA-N	529.703	3.678	0	40	KHAB	
COc1cccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260773050	ICDTZIMKPHEQSM-GOSISDBHSA-N	568.534	3.864	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	260937283	IIVKPYJYZWREAA-SQJMNOBHSA-N	517.692	3.616	0	40	KHAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	261007341	SWJYYOAZDKZLNA-OALUTQOASA-N	524.083	3.755	0	40	KHAB	
COc1ccc(OC)c(NC(=O)C2=C(C)N=C3N=CNN3[C@H]2c2ccc(OC)c(Br)c2)c1	408620983	NGDYGOYNYRIZCJ-FQEVSTJZSA-N	500.353	3.647	0	40	KHAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O	408689483	RZGVVBJPQFCPNU-NBAFEDJBSA-N	530.964	3.723	0	40	KHAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1cccc(C(F)(F)F)c1	408691436	ZVNSJGHYMZCJOS-XJWJWMFXSA-N	512.484	3.606	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccccc1OC	408727906	YLWBWFFVHYGSHV-BUDOKORBSA-N	655.308	3.880	0	40	KHAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Cl)cc3Cl)c2=O)=N[C@@H]1c1ccc(O)c(OC)c1	408731423	KKYGKSVWDHEUNI-BYHQVZLYSA-N	519.406	3.928	0	40	KHAB	
CCOc1c(I)cc(/C=C2\SC(=O)N(C)C2=O)cc1I	408820103	TZQHYBUUOAKBGB-POHAHGRESA-N	515.110	3.961	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)cc3Br)c(=O)n2[C@H]1c1ccc(C)cc1	408822161	AMEXUOCHTRFUHO-WYWXSHKMSA-N	543.439	3.583	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408828894	OEDULLONEHZOCB-RQLGBQGVSA-N	543.041	3.953	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3OCC)c(=O)n2[C@H]1c1ccc(C)cc1	408832341	RXBDSHNXGQDMKZ-XXMKCSCWSA-N	506.624	3.904	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3O)c(=O)n2[C@@H]1c1ccccc1Cl	408836115	YXJBQULJCIDSQH-JZVSFUAJSA-N	610.857	3.771	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1	409136370	UCMLNZSFJLHIMJ-FYJGNVAPSA-N	561.012	3.911	0	40	KHAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C3\C(=O)N(C(C)C)c4ccccc43)c2=O)=N1	409149415	FTYWUUMMIUAWGD-FXEAUDGPSA-N	575.687	3.721	0	40	KHAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)c(Br)cc1O	409206850	MJJCZVUMWBTHQH-UWVJOHFNSA-N	535.372	4.000	0	40	KHAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(I)c(OCC(=O)Nc4cccc(F)c4)c(OC)c3)C2=O)o1	409399783	MHFFRYOFFMSPAJ-OCKHKDLRSA-N	649.369	3.929	0	40	KHAB	
CN1CCC(CNC(=O)CN2CCCCCCOc3ccccc3N(CC(=O)NCC3CCN(C)CC3)c3cncc(c3)C2=O)CC1	643585152	RDZXOVOTWQASRO-UHFFFAOYSA-N	647.865	3.531	0	40	KHAB	
COc1ccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)N4CCN(c5cccc(C)c5)CC4)cc3)CC2=O)cc1	2065174177	YIUJXYJUMGZSJC-QHCPKHFHSA-N	512.610	3.958	0	40	KHAB	
COc1cccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)c1	933740	SWVGSWXUCSQDJF-DEOSSOPVSA-N	530.668	3.544	0	40	KHAB	
Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]2CCCN21	2334396	WFKCPILDLXPBBI-FXKZBUDASA-N	500.780	3.842	0	40	KHAB	
Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl	3219286	NUHHDNGCCGURFW-UHFFFAOYSA-N	521.806	3.772	0	40	KHAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc1O	6074414	LWWWNEVUDUJBSB-RUZDIDTESA-N	505.550	3.974	0	40	KHAB	
CC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)C1	6144290	PURZOUACTQQBQK-DCFHFQCYSA-N	528.627	3.843	0	40	KHAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CC(C)(C)NC2(C)C	9391498	KWQNVAVBUZBBNL-UHFFFAOYSA-N	505.662	3.731	0	40	KHAB	
O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1)C12CC3CC(CC(C3)C1)C2	9391640	GKXGDSHYKPEKBA-JDCZZDDVSA-N	507.656	3.811	0	40	KHAB	
C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCCc2ccccc21	12565668	HHDRRYSUAWHUDM-GOSISDBHSA-N	522.579	3.783	0	40	KHAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCCC1)c1cccc(OC)c1OC	13028807	GKVKGCZWUFGHCS-MHZLTWQESA-N	537.661	3.894	0	40	KHAB	
Cc1ccc(-n2c(SC[C@@H]3NS(=O)(=O)N=C4CCCCCN43)nnc2-c2ccccc2F)cc1	13148617	YVAJWTCZJAQVHY-OAQYLSRUSA-N	500.625	3.923	0	40	KHAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)cc1C	14153838	AZSCZVRZLLESAO-LJQANCHMSA-N	501.630	3.897	0	40	KHAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)cc1	14154261	BAHHTIPGVSSKTI-SFHVURJKSA-N	517.629	3.598	0	40	KHAB	
CCCCNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(S[C@H](CC)C(=O)NCc3ccco3)N2C1=O	20642753	BQKAWOUPIXAAOE-LEWJYISDSA-N	509.632	3.763	0	40	KHAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1	57594456	JCYAOFMFEBVAFW-SANMLTNESA-N	530.629	3.553	0	40	KHAB	
COc1cc([C@H](CC(=O)N2CCOCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc(OC)c1O	97971936	XGHCZJUCXUCQDA-IBGZPJMESA-N	547.560	3.975	0	40	KHAB	biogenic
COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2C)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1	97981664	VTFUTDJKJJOHSA-VXLXPWSCSA-N	552.697	3.758	0	40	KHAB	
COc1ccc(CCNC(=O)CCn2c(SCC(=O)NCc3ccc(C)cc3)nc3ccccc3c2=O)cc1OC	98049453	PXVVKCUFXNWMCF-UHFFFAOYSA-N	574.703	3.880	0	40	KHAB	
COc1ccc(OC)c([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)c1	100364131	QJZVGKAGHGKKOF-HHHXNRCGSA-N	545.596	3.866	0	40	KHAB	
CCN(CC(=O)Nc1cc(C(F)(F)F)ccc1OCCOC)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N	102923180	AOMCKJZVYRFDNI-UHFFFAOYSA-N	587.024	3.936	0	40	KHAB	
O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	103026890	CALYCPFCMGOWIW-UHFFFAOYSA-N	524.624	3.873	0	40	KHAB	
Cc1cccc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)nc3ccccc3c2=O)c1C	103092998	BIAKWOSLDRQEKX-UHFFFAOYSA-N	564.689	3.754	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	103518418	RPOGHXFGYORQBI-GVMLUORFSA-N	550.633	3.519	0	40	KHAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	222496612	DFUCFKRWRZOWLT-GOSISDBHSA-N	518.010	3.838	0	40	KHAB	
C[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222712326	UJIGZWNQLMFANV-QFQXNSOFSA-N	569.655	3.718	0	40	KHAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1	223223861	WFFRNNZBTWJQQJ-XIFFEERXSA-N	701.798	3.780	0	40	KHAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223300009	CMUWLKPNVOLSSL-VWLOTQADSA-N	586.110	3.653	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	223378823	GGGDQKJIWZPCPX-MHZLTWQESA-N	553.681	3.843	0	40	KHAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223487615	NISCJMJMCVWZPI-AREMUKBSSA-N	525.646	3.531	0	40	KHAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223817082	LOUPGLJHJBCRLK-SFHVURJKSA-N	522.067	3.591	0	40	KHAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224138815	OIXLSLMQLLTIFJ-HSZRJFAPSA-N	507.603	3.597	0	40	KHAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224720880	WMTUQRCMRQOHSO-INIZCTEOSA-N	572.472	3.969	0	40	KHAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224931559	MNSWBQPQGFTJLU-VWLOTQADSA-N	546.734	3.504	0	40	KHAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	225034583	LWGOYKSRFKVIFT-IBGZPJMESA-N	524.083	3.838	0	40	KHAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225309286	LIOATQMDWSNWFI-VWLOTQADSA-N	575.728	3.735	0	40	KHAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225373448	AJNFRFGUFRFNLS-JOCHJYFZSA-N	524.083	3.757	0	40	KHAB	
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1NS(C)(=O)=O	225474088	CMRLGYRUUFRVKI-DNQXCXABSA-N	520.640	3.825	0	40	KHAB	
C[C@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccccc4)CCOCC3)n2)C1	225993338	HVASTGHTABTUFE-SZPZYZBQSA-N	524.735	3.830	0	40	KHAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(-c2nc(C)cc(=O)[nH]2)c1)c1ccccc1	226072226	HWFIOOSVFKFQOS-UHFFFAOYSA-N	518.595	3.896	0	40	KHAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]54)[C@H]23)cc1	248183508	GEHJVOMEKRTKNA-DCOCYWEWSA-N	528.652	3.563	0	40	KHAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260863370	BVOPZXDJNQXZJF-XMMPIXPASA-N	521.655	3.570	0	40	KHAB	
Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)CC2)cc1	408679601	OJONHMPBBBNVFB-UHFFFAOYSA-N	527.668	3.976	0	40	KHAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1OCC	408739481	WQVJZVAYLUHSEG-ZPVURNRZSA-N	594.686	3.538	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1cccs1	408780628	GQLLWOJOBKJQGA-JCAJYURWSA-N	591.505	3.946	0	40	KHAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(I)c1OCC(=O)O	409014894	QPJAUSAAHBWYGA-KGENOOAVSA-N	651.479	3.538	0	40	KHAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(-c4ccc(C(=O)OC)cc4)o3)c2=O)=N1	409037922	OGAYPSQLILCMGH-OWXSRONMSA-N	528.586	3.845	0	40	KHAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409093403	ZREUPUYVKJGXBB-FLWFWKMMSA-N	617.518	3.985	0	40	KHAB	
Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1	409154927	KVWLCGVHNMJUQH-OAQYLSRUSA-N	515.566	3.719	0	40	KHAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409274376	WLTJQABDDDKHKF-HZHYMEEXSA-N	605.742	3.963	0	40	KHAB	
COC(=O)c1ccccc1NC(=O)[C@@H](OC(=O)c1cccc(C)c1)[C@@H](OC(=O)c1cccc(C)c1)C(=O)O	409378278	OLQVKTCEFGYOFG-XZOQPEGZSA-N	519.506	3.564	0	40	KHAB	
COc1ccc(NC(SCC(=O)Nc2ccc(C)cc2Br)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409378978	TVRAFQUTOSKVKM-UHFFFAOYSA-N	547.431	3.812	0	40	KHAB	
CCCn1nccc1C(=O)N1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N(C)Cc2ccccc2)C1	585287485	XZFXLSJXFMSJMQ-NDEPHWFRSA-N	508.594	3.771	0	40	KHAB	
CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3nonc3C)Cc3ccccc31)N2Cc1ccncc1	643577928	IPYJCVRSMBUUID-RPBOFIJWSA-N	516.646	3.914	0	40	KHAB